Starting phenix.real_space_refine on Fri Feb 23 22:11:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vc0_31887/02_2024/7vc0_31887_updated.pdb" } resolution = 2.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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 34 5.49 5 S 293 5.16 5 C 26037 2.51 5 N 6288 2.21 5 O 7396 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "S GLU 49": "OE1" <-> "OE2" Residue "U GLU 79": "OE1" <-> "OE2" Residue "V GLU 51": "OE1" <-> "OE2" Residue "V GLU 82": "OE1" <-> "OE2" Residue "W GLU 78": "OE1" <-> "OE2" Residue "W GLU 89": "OE1" <-> "OE2" Residue "W GLU 108": "OE1" <-> "OE2" Residue "W GLU 131": "OE1" <-> "OE2" Residue "X GLU 123": "OE1" <-> "OE2" Residue "X GLU 125": "OE1" <-> "OE2" Residue "X GLU 143": "OE1" <-> "OE2" Residue "Z GLU 25": "OE1" <-> "OE2" Residue "a GLU 111": "OE1" <-> "OE2" Residue "b GLU 17": "OE1" <-> "OE2" Residue "b GLU 115": "OE1" <-> "OE2" Residue "c GLU 47": "OE1" <-> "OE2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c GLU 148": "OE1" <-> "OE2" Residue "c GLU 185": "OE1" <-> "OE2" Residue "d GLU 50": "OE1" <-> "OE2" Residue "d GLU 78": "OE1" <-> "OE2" Residue "d GLU 130": "OE1" <-> "OE2" Residue "e GLU 121": "OE1" <-> "OE2" Residue "e GLU 123": "OE1" <-> "OE2" Residue "e GLU 130": "OE1" <-> "OE2" Residue "g GLU 19": "OE1" <-> "OE2" Residue "g GLU 116": "OE1" <-> "OE2" Residue "g GLU 117": "OE1" <-> "OE2" Residue "h GLU 37": "OE1" <-> "OE2" Residue "h GLU 59": "OE1" <-> "OE2" Residue "h GLU 65": "OE1" <-> "OE2" Residue "i GLU 34": "OE1" <-> "OE2" Residue "i GLU 274": "OE1" <-> "OE2" Residue "j GLU 105": "OE1" <-> "OE2" Residue "j GLU 112": "OE1" <-> "OE2" Residue "l GLU 75": "OE1" <-> "OE2" Residue "l GLU 268": "OE1" <-> "OE2" Residue "l GLU 397": "OE1" <-> "OE2" Residue "l PHE 602": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 139": "OE1" <-> "OE2" Residue "m GLU 170": "OE1" <-> "OE2" Residue "o GLU 35": "OE1" <-> "OE2" Residue "o GLU 61": "OE1" <-> "OE2" Residue "p GLU 54": "OE1" <-> "OE2" Residue "p GLU 68": "OE1" <-> "OE2" Residue "p GLU 69": "OE1" <-> "OE2" Residue "p GLU 84": "OE1" <-> "OE2" Residue "r GLU 141": "OE1" <-> "OE2" Residue "r GLU 222": "OE1" <-> "OE2" Residue "r GLU 378": "OE1" <-> "OE2" Residue "s GLU 170": "OE1" <-> "OE2" Residue "s GLU 202": "OE1" <-> "OE2" Residue "s GLU 206": "OE1" <-> "OE2" Residue "s GLU 214": "OE1" <-> "OE2" Residue "u GLU 50": "OE1" <-> "OE2" Residue "u GLU 58": "OE1" <-> "OE2" Residue "u GLU 80": "OE1" <-> "OE2" Residue "u GLU 84": "OE1" <-> "OE2" Residue "u GLU 149": "OE1" <-> "OE2" Residue "v GLU 16": "OE1" <-> "OE2" Residue "v GLU 101": "OE1" <-> "OE2" Residue "w GLU 55": "OE1" <-> "OE2" Residue "w GLU 79": "OE1" <-> "OE2" Residue "w GLU 148": "OE1" <-> "OE2" Residue "w GLU 189": "OE1" <-> "OE2" Residue "w GLU 251": "OE1" <-> "OE2" Residue "w GLU 267": "OE1" <-> "OE2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 40048 Number of models: 1 Model: "" Number of chains: 69 Chain: "Q" Number of atoms: 363 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 363 Classifications: {'peptide': 44} Link IDs: {'PTRANS': 7, 'TRANS': 36} Chain: "S" Number of atoms: 566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 566 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "U" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 643 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 11, 'TRANS': 71} Chain: "V" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1021 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 6, 'TRANS': 133} Chain: "W" Number of atoms: 949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 949 Classifications: {'peptide': 113} Link IDs: {'PTRANS': 3, 'TRANS': 109} Chain: "X" Number of atoms: 703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 703 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Y" Number of atoms: 584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 584 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 6, 'TRANS': 60} Chain: "Z" Number of atoms: 641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 641 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 3, 'TRANS': 76} Chain: "a" Number of atoms: 1151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1151 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "b" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 819 Classifications: {'peptide': 98} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 11, 'TRANS': 86} Chain breaks: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "c" Number of atoms: 1315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1315 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 20, 'TRANS': 135} Chain: "d" Number of atoms: 1461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1461 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 10, 'TRANS': 164} Chain: "e" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 867 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 8, 'TRANS': 95} Chain: "f" Number of atoms: 378 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 378 Classifications: {'peptide': 49} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 3, 'TRANS': 45} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 44 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'TYR:plan': 1, 'HIS:plan': 1, 'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 27 Chain: "g" Number of atoms: 1005 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 1005 Classifications: {'peptide': 122} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 110} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "h" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 867 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "i" Number of atoms: 2710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 347, 2710 Classifications: {'peptide': 347} Link IDs: {'PCIS': 2, 'PTRANS': 16, 'TRANS': 328} Chain: "j" Number of atoms: 914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 914 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "k" Number of atoms: 748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 748 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "l" Number of atoms: 4807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4807 Classifications: {'peptide': 606} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 28, 'TRANS': 577} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLU:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "m" Number of atoms: 1298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1298 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 3, 'TRANS': 171} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 27 Chain: "n" Number of atoms: 479 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 479 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 2, 'TRANS': 53} Chain: "o" Number of atoms: 1062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1062 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 11, 'TRANS': 116} Chain: "p" Number of atoms: 1534 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1534 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 17, 'TRANS': 160} Chain: "r" Number of atoms: 3631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3631 Classifications: {'peptide': 459} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 438} Chain: "s" Number of atoms: 2508 Number of conformers: 1 Conformer: "" Number of residues, atoms: 318, 2508 Classifications: {'peptide': 318} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 296} Chain: "u" Number of atoms: 1398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1398 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 12, 'TRANS': 158} Chain: "v" Number of atoms: 1062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1062 Unusual residues: {'MYR': 1} Classifications: {'peptide': 124, 'undetermined': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116, None: 1} Not linked: pdbres="MYR v 1 " pdbres="GLY v 2 " Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLU:plan': 1, 'MYR:plan-1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "w" Number of atoms: 2590 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2590 Classifications: {'peptide': 320} Link IDs: {'PTRANS': 16, 'TRANS': 303} Chain: "Q" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 47 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "U" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 94 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Chain: "W" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 41 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "X" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Chain: "e" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "g" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "j" Number of atoms: 155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 155 Unusual residues: {'PEE': 1, 'PLX': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "k" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Chain: "l" Number of atoms: 184 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 184 Unusual residues: {'CDL': 1, 'PEE': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 18 Chain: "n" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "o" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Chain: "r" Number of atoms: 278 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 278 Unusual residues: {'CDL': 2, 'PEE': 1, 'PLX': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 25 Chain: "s" Number of atoms: 127 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 127 Unusual residues: {' UQ': 1, 'CDL': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 41 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 25 Chain: "u" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 55 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 45 Chain: "w" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "S" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "U" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "V" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "W" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "Y" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "c" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "d" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "e" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "h" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "i" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 72 Classifications: {'water': 72} Link IDs: {None: 71} Chain: "j" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 27 Classifications: {'water': 27} Link IDs: {None: 26} Chain: "k" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 29 Classifications: {'water': 29} Link IDs: {None: 28} Chain: "l" Number of atoms: 63 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 63 Classifications: {'water': 63} Link IDs: {None: 62} Chain: "m" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 18, 18 Classifications: {'water': 18} Link IDs: {None: 17} Chain: "n" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "p" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "r" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 85 Classifications: {'water': 85} Link IDs: {None: 84} Chain: "s" Number of atoms: 92 Number of conformers: 1 Conformer: "" Number of residues, atoms: 92, 92 Classifications: {'water': 92} Link IDs: {None: 91} Chain: "u" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "w" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.50 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.50 Time building chain proxies: 20.43, per 1000 atoms: 0.51 Number of scatterers: 40048 At special positions: 0 Unit cell: (186.911, 187.448, 139.109, 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 293 16.00 P 34 15.00 O 7396 8.00 N 6288 7.00 C 26037 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS V 18 " - pdb=" SG CYS V 75 " distance=2.03 Simple disulfide: pdb=" SG CYS V 95 " - pdb=" SG CYS V 115 " distance=2.02 Simple disulfide: pdb=" SG CYS d 113 " - pdb=" SG CYS d 125 " distance=2.04 Simple disulfide: pdb=" SG CYS h 33 " - pdb=" SG CYS h 66 " distance=2.03 Simple disulfide: pdb=" SG CYS h 43 " - pdb=" SG CYS h 56 " distance=2.04 Simple disulfide: pdb=" SG CYS u 46 " - pdb=" SG CYS u 56 " distance=2.04 Simple disulfide: pdb=" SG CYS u 78 " - pdb=" SG CYS u 110 " distance=2.03 Simple disulfide: pdb=" SG CYS u 88 " - pdb=" SG CYS u 100 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=3, symmetry=0 Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 15.73 Conformation dependent library (CDL) restraints added in 6.7 seconds 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8956 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 209 helices and 4 sheets defined 63.7% alpha, 0.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.63 Creating SS restraints... Processing helix chain 'Q' and resid 41 through 47 removed outlier: 4.040A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 58 through 60 No H-bonds generated for 'chain 'Q' and resid 58 through 60' Processing helix chain 'S' and resid 2 through 4 No H-bonds generated for 'chain 'S' and resid 2 through 4' Processing helix chain 'S' and resid 6 through 29 removed outlier: 3.616A pdb=" N ILE S 18 " --> pdb=" O ALA S 14 " (cutoff:3.500A) Proline residue: S 19 - end of helix Processing helix chain 'S' and resid 42 through 55 Processing helix chain 'S' and resid 66 through 68 No H-bonds generated for 'chain 'S' and resid 66 through 68' Processing helix chain 'U' and resid 4 through 15 Processing helix chain 'U' and resid 17 through 35 Proline residue: U 33 - end of helix Processing helix chain 'U' and resid 38 through 48 Processing helix chain 'U' and resid 79 through 82 No H-bonds generated for 'chain 'U' and resid 79 through 82' Processing helix chain 'V' and resid 3 through 10 Processing helix chain 'V' and resid 18 through 43 Processing helix chain 'V' and resid 49 through 81 Processing helix chain 'V' and resid 87 through 105 Processing helix chain 'V' and resid 108 through 131 Processing helix chain 'W' and resid 33 through 99 Proline residue: W 73 - end of helix removed outlier: 3.814A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 124 No H-bonds generated for 'chain 'W' and resid 121 through 124' Processing helix chain 'W' and resid 130 through 142 removed outlier: 6.437A pdb=" N PHE W 140 " --> pdb=" O ALA W 136 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N ILE W 141 " --> pdb=" O THR W 137 " (cutoff:3.500A) Processing helix chain 'X' and resid 76 through 89 Processing helix chain 'X' and resid 112 through 126 Processing helix chain 'X' and resid 132 through 137 removed outlier: 4.721A pdb=" N LYS X 137 " --> pdb=" O ILE X 133 " (cutoff:3.500A) Processing helix chain 'X' and resid 141 through 151 Processing helix chain 'Y' and resid 52 through 75 Processing helix chain 'Y' and resid 77 through 81 Processing helix chain 'Y' and resid 89 through 91 No H-bonds generated for 'chain 'Y' and resid 89 through 91' Processing helix chain 'Y' and resid 94 through 97 No H-bonds generated for 'chain 'Y' and resid 94 through 97' Processing helix chain 'Z' and resid 19 through 21 No H-bonds generated for 'chain 'Z' and resid 19 through 21' Processing helix chain 'Z' and resid 28 through 39 removed outlier: 3.697A pdb=" N ARG Z 39 " --> pdb=" O LYS Z 35 " (cutoff:3.500A) Processing helix chain 'Z' and resid 46 through 54 removed outlier: 4.765A pdb=" N TRP Z 51 " --> pdb=" O ARG Z 47 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N ARG Z 52 " --> pdb=" O ASN Z 48 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N TYR Z 53 " --> pdb=" O GLU Z 49 " (cutoff:3.500A) Processing helix chain 'Z' and resid 63 through 67 Processing helix chain 'Z' and resid 71 through 88 Processing helix chain 'a' and resid 62 through 92 Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 109 through 112 removed outlier: 3.671A pdb=" N TYR a 112 " --> pdb=" O HIS a 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 109 through 112' Processing helix chain 'a' and resid 116 through 125 Processing helix chain 'a' and resid 129 through 163 Processing helix chain 'a' and resid 176 through 178 No H-bonds generated for 'chain 'a' and resid 176 through 178' Processing helix chain 'b' and resid 6 through 26 Processing helix chain 'b' and resid 69 through 73 removed outlier: 3.528A pdb=" N THR b 73 " --> pdb=" O ILE b 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 69 through 73' Processing helix chain 'b' and resid 76 through 88 Processing helix chain 'b' and resid 90 through 92 No H-bonds generated for 'chain 'b' and resid 90 through 92' Processing helix chain 'c' and resid 34 through 36 No H-bonds generated for 'chain 'c' and resid 34 through 36' Processing helix chain 'c' and resid 45 through 54 Processing helix chain 'c' and resid 83 through 85 No H-bonds generated for 'chain 'c' and resid 83 through 85' Processing helix chain 'c' and resid 109 through 111 No H-bonds generated for 'chain 'c' and resid 109 through 111' Processing helix chain 'c' and resid 129 through 149 Processing helix chain 'd' and resid 29 through 57 removed outlier: 4.829A pdb=" N ARG d 43 " --> pdb=" O LEU d 39 " (cutoff:3.500A) Proline residue: d 44 - end of helix Processing helix chain 'd' and resid 74 through 76 No H-bonds generated for 'chain 'd' and resid 74 through 76' Processing helix chain 'd' and resid 82 through 124 removed outlier: 3.854A pdb=" N GLY d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLU d 119 " --> pdb=" O GLN d 115 " (cutoff:3.500A) removed outlier: 7.254A pdb=" N SER d 120 " --> pdb=" O ARG d 116 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N TYR d 121 " --> pdb=" O GLU d 117 " (cutoff:3.500A) removed outlier: 5.790A pdb=" N ARG d 122 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N GLN d 123 " --> pdb=" O GLU d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 174 Processing helix chain 'e' and resid 66 through 69 No H-bonds generated for 'chain 'e' and resid 66 through 69' Processing helix chain 'e' and resid 80 through 95 Processing helix chain 'e' and resid 99 through 107 Processing helix chain 'e' and resid 115 through 131 Processing helix chain 'e' and resid 144 through 146 No H-bonds generated for 'chain 'e' and resid 144 through 146' Processing helix chain 'f' and resid 41 through 73 Processing helix chain 'g' and resid 19 through 22 Processing helix chain 'g' and resid 31 through 50 Processing helix chain 'g' and resid 60 through 98 removed outlier: 3.786A pdb=" N TYR g 76 " --> pdb=" O PHE g 72 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 102 No H-bonds generated for 'chain 'g' and resid 100 through 102' Processing helix chain 'h' and resid 6 through 10 Processing helix chain 'h' and resid 16 through 18 No H-bonds generated for 'chain 'h' and resid 16 through 18' Processing helix chain 'h' and resid 26 through 28 No H-bonds generated for 'chain 'h' and resid 26 through 28' Processing helix chain 'h' and resid 34 through 44 Processing helix chain 'h' and resid 49 through 55 removed outlier: 3.874A pdb=" N LYS h 54 " --> pdb=" O ILE h 50 " (cutoff:3.500A) Processing helix chain 'h' and resid 57 through 68 Processing helix chain 'h' and resid 70 through 89 Processing helix chain 'h' and resid 96 through 98 No H-bonds generated for 'chain 'h' and resid 96 through 98' Processing helix chain 'i' and resid 3 through 22 Processing helix chain 'i' and resid 26 through 44 Proline residue: i 42 - end of helix Processing helix chain 'i' and resid 50 through 80 Processing helix chain 'i' and resid 92 through 106 Processing helix chain 'i' and resid 113 through 121 removed outlier: 4.319A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 4.054A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ALA i 137 " --> pdb=" O TRP i 133 " (cutoff:3.500A) Proline residue: i 138 - end of helix Processing helix chain 'i' and resid 146 through 148 No H-bonds generated for 'chain 'i' and resid 146 through 148' Processing helix chain 'i' and resid 151 through 171 removed outlier: 3.944A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 192 Processing helix chain 'i' and resid 198 through 221 Processing helix chain 'i' and resid 227 through 235 removed outlier: 3.741A pdb=" N HIS i 232 " --> pdb=" O LEU i 228 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.458A pdb=" N ASN i 235 " --> pdb=" O SER i 231 " (cutoff:3.500A) Processing helix chain 'i' and resid 238 through 251 Processing helix chain 'i' and resid 258 through 273 Proline residue: i 262 - end of helix removed outlier: 3.943A pdb=" N ILE i 267 " --> pdb=" O TRP i 264 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLN i 268 " --> pdb=" O MET i 265 " (cutoff:3.500A) Processing helix chain 'i' and resid 277 through 300 removed outlier: 4.605A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ASN i 289 " --> pdb=" O THR i 285 " (cutoff:3.500A) Processing helix chain 'i' and resid 309 through 316 Processing helix chain 'i' and resid 326 through 334 Processing helix chain 'i' and resid 337 through 346 Proline residue: i 341 - end of helix Processing helix chain 'j' and resid 2 through 23 Processing helix chain 'j' and resid 31 through 34 No H-bonds generated for 'chain 'j' and resid 31 through 34' Processing helix chain 'j' and resid 56 through 80 removed outlier: 3.553A pdb=" N LEU j 64 " --> pdb=" O ILE j 60 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU j 67 " --> pdb=" O LEU j 63 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE j 69 " --> pdb=" O PHE j 65 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALA j 70 " --> pdb=" O ASP j 66 " (cutoff:3.500A) Proline residue: j 74 - end of helix removed outlier: 5.468A pdb=" N TRP j 77 " --> pdb=" O LEU j 73 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLN j 80 " --> pdb=" O PRO j 76 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 107 Processing helix chain 'k' and resid 3 through 20 Processing helix chain 'k' and resid 26 through 51 Processing helix chain 'k' and resid 54 through 85 removed outlier: 3.854A pdb=" N MET k 58 " --> pdb=" O LEU k 55 " (cutoff:3.500A) Proline residue: k 60 - end of helix Processing helix chain 'k' and resid 90 through 92 No H-bonds generated for 'chain 'k' and resid 90 through 92' Processing helix chain 'l' and resid 3 through 23 removed outlier: 3.654A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N LEU l 15 " --> pdb=" O THR l 11 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N THR l 16 " --> pdb=" O LEU l 12 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ILE l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) Proline residue: l 18 - end of helix removed outlier: 4.836A pdb=" N ASN l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 25 through 28 Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.241A pdb=" N VAL l 49 " --> pdb=" O THR l 45 " (cutoff:3.500A) Proline residue: l 50 - end of helix Processing helix chain 'l' and resid 84 through 107 Proline residue: l 91 - end of helix removed outlier: 3.829A pdb=" N TRP l 106 " --> pdb=" O GLU l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 114 through 133 Processing helix chain 'l' and resid 137 through 155 Processing helix chain 'l' and resid 162 through 193 removed outlier: 3.995A pdb=" N GLY l 181 " --> pdb=" O ILE l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 198 through 204 Processing helix chain 'l' and resid 210 through 223 Processing helix chain 'l' and resid 227 through 229 No H-bonds generated for 'chain 'l' and resid 227 through 229' Processing helix chain 'l' and resid 231 through 238 removed outlier: 3.505A pdb=" N SER l 235 " --> pdb=" O PRO l 231 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N GLU l 238 " --> pdb=" O PRO l 234 " (cutoff:3.500A) Processing helix chain 'l' and resid 241 through 246 Processing helix chain 'l' and resid 253 through 262 removed outlier: 4.017A pdb=" N GLY l 256 " --> pdb=" O VAL l 253 " (cutoff:3.500A) Processing helix chain 'l' and resid 264 through 269 removed outlier: 4.238A pdb=" N THR l 269 " --> pdb=" O PRO l 265 " (cutoff:3.500A) Processing helix chain 'l' and resid 271 through 294 removed outlier: 3.540A pdb=" N ILE l 293 " --> pdb=" O ALA l 289 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N THR l 294 " --> pdb=" O LEU l 290 " (cutoff:3.500A) Processing helix chain 'l' and resid 298 through 318 Processing helix chain 'l' and resid 322 through 349 removed outlier: 4.062A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE l 335 " --> pdb=" O MET l 331 " (cutoff:3.500A) Processing helix chain 'l' and resid 356 through 358 No H-bonds generated for 'chain 'l' and resid 356 through 358' Processing helix chain 'l' and resid 367 through 380 Processing helix chain 'l' and resid 387 through 400 removed outlier: 4.085A pdb=" N SER l 391 " --> pdb=" O THR l 387 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LEU l 394 " --> pdb=" O TYR l 390 " (cutoff:3.500A) Processing helix chain 'l' and resid 406 through 431 removed outlier: 3.705A pdb=" N ALA l 420 " --> pdb=" O THR l 416 " (cutoff:3.500A) Processing helix chain 'l' and resid 448 through 470 removed outlier: 5.878A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N PHE l 466 " --> pdb=" O ILE l 462 " (cutoff:3.500A) Processing helix chain 'l' and resid 484 through 487 No H-bonds generated for 'chain 'l' and resid 484 through 487' Processing helix chain 'l' and resid 489 through 509 removed outlier: 3.843A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N TYR l 509 " --> pdb=" O ASN l 505 " (cutoff:3.500A) Processing helix chain 'l' and resid 518 through 524 Processing helix chain 'l' and resid 526 through 533 Proline residue: l 530 - end of helix removed outlier: 4.137A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) Processing helix chain 'l' and resid 536 through 547 Processing helix chain 'l' and resid 557 through 561 Processing helix chain 'l' and resid 563 through 578 Processing helix chain 'l' and resid 584 through 601 Processing helix chain 'm' and resid 5 through 21 Processing helix chain 'm' and resid 26 through 47 Processing helix chain 'm' and resid 50 through 74 Processing helix chain 'm' and resid 87 through 108 Processing helix chain 'm' and resid 124 through 127 Processing helix chain 'm' and resid 138 through 147 removed outlier: 4.128A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N TYR m 147 " --> pdb=" O ILE m 143 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 173 removed outlier: 3.635A pdb=" N ARG m 173 " --> pdb=" O MET m 169 " (cutoff:3.500A) Processing helix chain 'n' and resid 4 through 34 removed outlier: 6.187A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N ILE n 15 " --> pdb=" O HIS n 11 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N LEU n 16 " --> pdb=" O TRP n 12 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N VAL n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) Proline residue: n 18 - end of helix removed outlier: 3.628A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 20 through 22 No H-bonds generated for 'chain 'o' and resid 20 through 22' Processing helix chain 'o' and resid 27 through 51 removed outlier: 3.782A pdb=" N GLN o 50 " --> pdb=" O GLU o 46 " (cutoff:3.500A) Processing helix chain 'o' and resid 63 through 73 Processing helix chain 'o' and resid 77 through 79 No H-bonds generated for 'chain 'o' and resid 77 through 79' Processing helix chain 'o' and resid 84 through 117 Proline residue: o 97 - end of helix Processing helix chain 'p' and resid 12 through 30 Processing helix chain 'p' and resid 34 through 51 removed outlier: 4.625A pdb=" N HIS p 51 " --> pdb=" O ARG p 47 " (cutoff:3.500A) Processing helix chain 'p' and resid 57 through 74 Processing helix chain 'p' and resid 95 through 97 No H-bonds generated for 'chain 'p' and resid 95 through 97' Processing helix chain 'p' and resid 101 through 106 Processing helix chain 'p' and resid 109 through 113 Processing helix chain 'p' and resid 116 through 143 removed outlier: 4.915A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N ARG p 135 " --> pdb=" O GLU p 131 " (cutoff:3.500A) Processing helix chain 'p' and resid 168 through 171 No H-bonds generated for 'chain 'p' and resid 168 through 171' Processing helix chain 'r' and resid 2 through 16 Proline residue: r 7 - end of helix removed outlier: 4.116A pdb=" N LEU r 12 " --> pdb=" O THR r 8 " (cutoff:3.500A) Proline residue: r 13 - end of helix Processing helix chain 'r' and resid 23 through 42 removed outlier: 4.188A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 80 Proline residue: r 74 - end of helix Processing helix chain 'r' and resid 89 through 111 removed outlier: 3.620A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 136 removed outlier: 4.395A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N VAL r 127 " --> pdb=" O GLU r 123 " (cutoff:3.500A) Proline residue: r 128 - end of helix Processing helix chain 'r' and resid 140 through 171 removed outlier: 3.716A pdb=" N LEU r 143 " --> pdb=" O THR r 140 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N PHE r 151 " --> pdb=" O TYR r 148 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N TYR r 152 " --> pdb=" O PHE r 149 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU r 154 " --> pdb=" O PHE r 151 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA r 155 " --> pdb=" O TYR r 152 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N LEU r 158 " --> pdb=" O ALA r 155 " (cutoff:3.500A) Proline residue: r 159 - end of helix removed outlier: 4.283A pdb=" N THR r 171 " --> pdb=" O GLN r 168 " (cutoff:3.500A) Processing helix chain 'r' and resid 176 through 181 Processing helix chain 'r' and resid 190 through 206 removed outlier: 4.753A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.015A pdb=" N LYS r 218 " --> pdb=" O LEU r 214 " (cutoff:3.500A) Processing helix chain 'r' and resid 225 through 233 Processing helix chain 'r' and resid 235 through 249 removed outlier: 4.084A pdb=" N GLY r 239 " --> pdb=" O LEU r 235 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLY r 240 " --> pdb=" O LEU r 236 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N THR r 248 " --> pdb=" O MET r 244 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N ILE r 249 " --> pdb=" O ARG r 245 " (cutoff:3.500A) Processing helix chain 'r' and resid 253 through 257 removed outlier: 3.732A pdb=" N MET r 257 " --> pdb=" O THR r 254 " (cutoff:3.500A) Processing helix chain 'r' and resid 259 through 277 removed outlier: 3.645A pdb=" N LEU r 277 " --> pdb=" O SER r 273 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.635A pdb=" N ASN r 333 " --> pdb=" O LEU r 329 " (cutoff:3.500A) Processing helix chain 'r' and resid 348 through 351 No H-bonds generated for 'chain 'r' and resid 348 through 351' Processing helix chain 'r' and resid 353 through 366 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 390 through 415 removed outlier: 3.546A pdb=" N ILE r 393 " --> pdb=" O ASN r 390 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N GLY r 397 " --> pdb=" O ILE r 394 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU r 408 " --> pdb=" O LEU r 405 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N THR r 414 " --> pdb=" O LEU r 411 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLN r 415 " --> pdb=" O ILE r 412 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 448 Proline residue: r 443 - end of helix removed outlier: 3.887A pdb=" N THR r 448 " --> pdb=" O LEU r 444 " (cutoff:3.500A) Processing helix chain 'r' and resid 451 through 454 Processing helix chain 's' and resid 2 through 31 Proline residue: s 12 - end of helix removed outlier: 3.716A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) Processing helix chain 's' and resid 42 through 44 No H-bonds generated for 'chain 's' and resid 42 through 44' Processing helix chain 's' and resid 47 through 56 Processing helix chain 's' and resid 68 through 86 Proline residue: s 75 - end of helix removed outlier: 4.411A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 123 removed outlier: 3.820A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 5.194A pdb=" N VAL s 144 " --> pdb=" O ILE s 140 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 168 removed outlier: 3.530A pdb=" N THR s 168 " --> pdb=" O LEU s 165 " (cutoff:3.500A) Processing helix chain 's' and resid 174 through 176 No H-bonds generated for 'chain 's' and resid 174 through 176' Processing helix chain 's' and resid 179 through 192 Processing helix chain 's' and resid 210 through 212 No H-bonds generated for 'chain 's' and resid 210 through 212' Processing helix chain 's' and resid 217 through 242 Processing helix chain 's' and resid 252 through 276 Processing helix chain 's' and resid 282 through 291 removed outlier: 3.561A pdb=" N MET s 286 " --> pdb=" O TYR s 282 " (cutoff:3.500A) Processing helix chain 's' and resid 293 through 310 Proline residue: s 308 - end of helix Processing helix chain 'u' and resid 22 through 35 removed outlier: 4.891A pdb=" N HIS u 30 " --> pdb=" O LYS u 26 " (cutoff:3.500A) removed outlier: 5.899A pdb=" N HIS u 31 " --> pdb=" O ALA u 27 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 50 Processing helix chain 'u' and resid 53 through 55 No H-bonds generated for 'chain 'u' and resid 53 through 55' Processing helix chain 'u' and resid 57 through 77 Processing helix chain 'u' and resid 79 through 91 Processing helix chain 'u' and resid 102 through 115 Processing helix chain 'v' and resid 3 through 9 Processing helix chain 'v' and resid 13 through 15 No H-bonds generated for 'chain 'v' and resid 13 through 15' Processing helix chain 'v' and resid 43 through 49 Processing helix chain 'v' and resid 60 through 72 Processing helix chain 'v' and resid 81 through 123 Processing helix chain 'w' and resid 40 through 44 Processing helix chain 'w' and resid 70 through 81 Processing helix chain 'w' and resid 94 through 97 Processing helix chain 'w' and resid 114 through 119 Processing helix chain 'w' and resid 127 through 153 Processing helix chain 'w' and resid 166 through 175 Processing helix chain 'w' and resid 181 through 197 removed outlier: 4.181A pdb=" N CYS w 196 " --> pdb=" O LYS w 192 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N GLU w 197 " --> pdb=" O VAL w 193 " (cutoff:3.500A) Processing helix chain 'w' and resid 211 through 221 Processing helix chain 'w' and resid 226 through 228 No H-bonds generated for 'chain 'w' and resid 226 through 228' Processing helix chain 'w' and resid 231 through 252 removed outlier: 5.394A pdb=" N LEU w 246 " --> pdb=" O LYS w 242 " (cutoff:3.500A) Proline residue: w 247 - end of helix removed outlier: 3.653A pdb=" N GLU w 251 " --> pdb=" O PRO w 247 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS w 252 " --> pdb=" O GLU w 248 " (cutoff:3.500A) Processing helix chain 'w' and resid 261 through 263 No H-bonds generated for 'chain 'w' and resid 261 through 263' Processing helix chain 'w' and resid 266 through 275 Processing helix chain 'w' and resid 283 through 285 No H-bonds generated for 'chain 'w' and resid 283 through 285' Processing helix chain 'w' and resid 288 through 298 Processing helix chain 'w' and resid 301 through 309 removed outlier: 5.195A pdb=" N TYR w 307 " --> pdb=" O GLU w 303 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N THR w 308 " --> pdb=" O VAL w 304 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N THR w 309 " --> pdb=" O LEU w 305 " (cutoff:3.500A) Processing helix chain 'w' and resid 321 through 332 Processing helix chain 'w' and resid 341 through 343 No H-bonds generated for 'chain 'w' and resid 341 through 343' Processing helix chain 'w' and resid 345 through 347 No H-bonds generated for 'chain 'w' and resid 345 through 347' Processing helix chain 'w' and resid 352 through 354 No H-bonds generated for 'chain 'w' and resid 352 through 354' Processing sheet with id= A, first strand: chain 'l' and resid 69 through 71 Processing sheet with id= B, first strand: chain 'l' and resid 62 through 67 removed outlier: 6.612A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.589A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N GLU w 254 " --> pdb=" O VAL w 204 " (cutoff:3.500A) removed outlier: 7.788A pdb=" N TYR w 206 " --> pdb=" O GLU w 254 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N LEU w 256 " --> pdb=" O TYR w 206 " (cutoff:3.500A) removed outlier: 7.356A pdb=" N ASP w 208 " --> pdb=" O LEU w 256 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N TYR w 258 " --> pdb=" O ASP w 208 " (cutoff:3.500A) No H-bonds generated for sheet with id= C Processing sheet with id= D, first strand: chain 'w' and resid 84 through 86 2023 hydrogen bonds defined for protein. 5745 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 11.65 Time building geometry restraints manager: 16.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.32: 5996 1.32 - 1.46: 13637 1.46 - 1.60: 20405 1.60 - 1.74: 67 1.74 - 1.88: 530 Bond restraints: 40635 Sorted by residual: bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.295 0.229 2.00e-02 2.50e+03 1.31e+02 bond pdb=" C18 UQ s 402 " pdb=" C19 UQ s 402 " ideal model delta sigma weight residual 1.336 1.556 -0.220 2.00e-02 2.50e+03 1.21e+02 bond pdb=" CA7 CDL u 201 " pdb=" OA8 CDL u 201 " ideal model delta sigma weight residual 1.334 1.451 -0.117 1.10e-02 8.26e+03 1.14e+02 bond pdb=" C13 UQ s 402 " pdb=" C14 UQ s 402 " ideal model delta sigma weight residual 1.335 1.548 -0.213 2.00e-02 2.50e+03 1.13e+02 bond pdb=" CB7 CDL u 201 " pdb=" OB8 CDL u 201 " ideal model delta sigma weight residual 1.334 1.450 -0.116 1.10e-02 8.26e+03 1.10e+02 ... (remaining 40630 not shown) Histogram of bond angle deviations from ideal: 97.52 - 104.95: 1010 104.95 - 112.38: 20679 112.38 - 119.81: 14694 119.81 - 127.24: 17865 127.24 - 134.67: 590 Bond angle restraints: 54838 Sorted by residual: angle pdb=" C51 CDL a 201 " pdb=" CB5 CDL a 201 " pdb=" OB6 CDL a 201 " ideal model delta sigma weight residual 111.33 120.54 -9.21 1.32e+00 5.72e-01 4.86e+01 angle pdb=" C51 CDL s 401 " pdb=" CB5 CDL s 401 " pdb=" OB6 CDL s 401 " ideal model delta sigma weight residual 111.33 120.25 -8.92 1.32e+00 5.72e-01 4.55e+01 angle pdb=" C11 CDL u 201 " pdb=" CA5 CDL u 201 " pdb=" OA6 CDL u 201 " ideal model delta sigma weight residual 111.33 120.17 -8.84 1.32e+00 5.72e-01 4.47e+01 angle pdb=" C11 CDL a 201 " pdb=" CA5 CDL a 201 " pdb=" OA6 CDL a 201 " ideal model delta sigma weight residual 111.33 120.15 -8.82 1.32e+00 5.72e-01 4.46e+01 angle pdb=" C51 CDL r 504 " pdb=" CB5 CDL r 504 " pdb=" OB6 CDL r 504 " ideal model delta sigma weight residual 111.33 120.07 -8.74 1.32e+00 5.72e-01 4.37e+01 ... (remaining 54833 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.96: 23866 35.96 - 71.92: 755 71.92 - 107.89: 68 107.89 - 143.85: 12 143.85 - 179.81: 11 Dihedral angle restraints: 24712 sinusoidal: 10848 harmonic: 13864 Sorted by residual: dihedral pdb=" C5' ADP w 401 " pdb=" O5' ADP w 401 " pdb=" PA ADP w 401 " pdb=" O2A ADP w 401 " ideal model delta sinusoidal sigma weight residual -60.00 108.48 -168.47 1 2.00e+01 2.50e-03 4.75e+01 dihedral pdb=" CA MET r 207 " pdb=" C MET r 207 " pdb=" N PRO r 208 " pdb=" CA PRO r 208 " ideal model delta harmonic sigma weight residual 0.00 -33.24 33.24 0 5.00e+00 4.00e-02 4.42e+01 dihedral pdb=" CB CYS u 78 " pdb=" SG CYS u 78 " pdb=" SG CYS u 110 " pdb=" CB CYS u 110 " ideal model delta sinusoidal sigma weight residual -86.00 -142.36 56.36 1 1.00e+01 1.00e-02 4.28e+01 ... (remaining 24709 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.056: 4832 0.056 - 0.113: 984 0.113 - 0.169: 106 0.169 - 0.225: 7 0.225 - 0.282: 2 Chirality restraints: 5931 Sorted by residual: chirality pdb=" C2 PEE W 201 " pdb=" C1 PEE W 201 " pdb=" C3 PEE W 201 " pdb=" O2 PEE W 201 " both_signs ideal model delta sigma weight residual False -2.33 -2.61 0.28 2.00e-01 2.50e+01 1.99e+00 chirality pdb=" CA PHE s 224 " pdb=" N PHE s 224 " pdb=" C PHE s 224 " pdb=" CB PHE s 224 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.28e+00 chirality pdb=" CG LEU l 71 " pdb=" CB LEU l 71 " pdb=" CD1 LEU l 71 " pdb=" CD2 LEU l 71 " both_signs ideal model delta sigma weight residual False -2.59 -2.37 -0.22 2.00e-01 2.50e+01 1.17e+00 ... (remaining 5928 not shown) Planarity restraints: 6680 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C17 UQ s 402 " 0.443 2.00e-02 2.50e+03 3.90e-01 1.90e+03 pdb=" C18 UQ s 402 " -0.470 2.00e-02 2.50e+03 pdb=" C19 UQ s 402 " -0.407 2.00e-02 2.50e+03 pdb=" C20 UQ s 402 " 0.015 2.00e-02 2.50e+03 pdb=" C21 UQ s 402 " 0.419 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 UQ s 402 " -0.074 2.00e-02 2.50e+03 2.95e-01 1.09e+03 pdb=" C11 UQ s 402 " 0.057 2.00e-02 2.50e+03 pdb=" C7 UQ s 402 " -0.291 2.00e-02 2.50e+03 pdb=" C8 UQ s 402 " 0.538 2.00e-02 2.50e+03 pdb=" C9 UQ s 402 " -0.229 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C12 UQ s 402 " -0.132 2.00e-02 2.50e+03 1.86e-01 4.34e+02 pdb=" C13 UQ s 402 " 0.062 2.00e-02 2.50e+03 pdb=" C14 UQ s 402 " 0.329 2.00e-02 2.50e+03 pdb=" C15 UQ s 402 " -0.056 2.00e-02 2.50e+03 pdb=" C16 UQ s 402 " -0.204 2.00e-02 2.50e+03 ... (remaining 6677 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.60: 413 2.60 - 3.17: 33652 3.17 - 3.75: 66087 3.75 - 4.32: 95748 4.32 - 4.90: 150492 Nonbonded interactions: 346392 Sorted by model distance: nonbonded pdb=" OE1 GLN l 580 " pdb=" O HOH l 801 " model vdw 2.024 2.440 nonbonded pdb=" O HOH d 201 " pdb=" O HOH l 844 " model vdw 2.076 2.440 nonbonded pdb=" OE2 GLU h 37 " pdb=" O HOH h 201 " model vdw 2.085 2.440 nonbonded pdb=" O HOH i 448 " pdb=" O HOH i 469 " model vdw 2.089 2.440 nonbonded pdb=" O HOH i 460 " pdb=" O HOH i 470 " model vdw 2.104 2.440 ... (remaining 346387 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.980 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: 0.040 Extract box with map and model: 29.150 Check model and map are aligned: 0.590 Set scattering table: 0.380 Process input model: 97.520 Find NCS groups from input model: 1.200 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:13.570 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 149.570 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8663 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 : 0.008 0.229 40635 Z= 0.508 Angle : 0.881 17.488 54838 Z= 0.452 Chirality : 0.045 0.282 5931 Planarity : 0.009 0.390 6680 Dihedral : 17.349 179.809 15732 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 8.05 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.34 % Favored : 96.55 % Rotamer: Outliers : 0.05 % Allowed : 0.34 % Favored : 99.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.45 % Cis-general : 0.00 % Twisted Proline : 0.35 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.52 (0.12), residues: 4667 helix: 1.76 (0.09), residues: 2951 sheet: -0.13 (1.12), residues: 25 loop : -0.27 (0.15), residues: 1691 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.012 0.001 HIS l 534 PHE 0.033 0.002 PHE r 122 TYR 0.021 0.002 TYR r 406 ARG 0.012 0.001 ARG s 134 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 821 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 819 time to evaluate : 4.768 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: h 80 LYS cc_start: 0.7166 (tttt) cc_final: 0.6573 (pttt) REVERT: r 19 LYS cc_start: 0.8136 (mtmm) cc_final: 0.7761 (mppt) REVERT: s 202 GLU cc_start: 0.7394 (OUTLIER) cc_final: 0.6695 (tm-30) outliers start: 2 outliers final: 2 residues processed: 821 average time/residue: 1.8700 time to fit residues: 1802.1876 Evaluate side-chains 715 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 712 time to evaluate : 4.518 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 207 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 386 optimal weight: 10.0000 chunk 347 optimal weight: 2.9990 chunk 192 optimal weight: 0.9980 chunk 118 optimal weight: 3.9990 chunk 234 optimal weight: 5.9990 chunk 185 optimal weight: 0.9990 chunk 358 optimal weight: 2.9990 chunk 138 optimal weight: 2.9990 chunk 218 optimal weight: 2.9990 chunk 267 optimal weight: 0.9980 chunk 415 optimal weight: 2.9990 overall best weight: 1.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN U 71 GLN Y 54 GLN d 54 GLN f 73 ASN h 70 GLN i 171 ASN ** i 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 534 HIS ** n 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** p 62 GLN r 43 ASN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 287 HIS u 64 ASN u 95 GLN v 43 GLN v 85 HIS w 124 ASN w 202 HIS w 219 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8686 moved from start: 0.0678 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 40635 Z= 0.211 Angle : 0.575 10.678 54838 Z= 0.292 Chirality : 0.042 0.196 5931 Planarity : 0.005 0.080 6680 Dihedral : 17.060 157.545 6476 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 5.92 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.09 % Favored : 96.81 % Rotamer: Outliers : 1.33 % Allowed : 7.13 % Favored : 91.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 1.73 (0.12), residues: 4667 helix: 1.92 (0.09), residues: 2961 sheet: 0.07 (1.10), residues: 25 loop : -0.18 (0.15), residues: 1681 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.011 0.001 HIS l 534 PHE 0.030 0.002 PHE r 122 TYR 0.026 0.001 TYR l 422 ARG 0.007 0.000 ARG a 158 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 784 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 729 time to evaluate : 4.357 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: W 85 GLN cc_start: 0.8885 (OUTLIER) cc_final: 0.8425 (tt0) REVERT: a 163 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.8139 (mtp180) REVERT: h 80 LYS cc_start: 0.7232 (tttt) cc_final: 0.6628 (pttt) REVERT: j 44 MET cc_start: 0.7356 (OUTLIER) cc_final: 0.5917 (tpp) REVERT: k 6 MET cc_start: 0.7244 (mtt) cc_final: 0.6956 (mtt) REVERT: l 544 MET cc_start: 0.8245 (mmp) cc_final: 0.8035 (mmm) REVERT: m 1 MET cc_start: 0.2850 (mtt) cc_final: 0.2427 (mtp) REVERT: o 85 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.7665 (tptp) REVERT: p 62 GLN cc_start: 0.7622 (tm130) cc_final: 0.6377 (tm-30) REVERT: p 66 GLN cc_start: 0.8319 (OUTLIER) cc_final: 0.7085 (mp10) REVERT: r 19 LYS cc_start: 0.8141 (mtmm) cc_final: 0.7754 (mppt) REVERT: r 114 GLU cc_start: 0.8610 (OUTLIER) cc_final: 0.7831 (tm-30) REVERT: r 141 GLU cc_start: 0.8324 (mp0) cc_final: 0.8038 (mp0) REVERT: r 401 MET cc_start: 0.8414 (ttp) cc_final: 0.8171 (ttp) REVERT: s 202 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.6730 (tm-30) REVERT: u 38 LYS cc_start: 0.8260 (OUTLIER) cc_final: 0.7957 (ttmp) REVERT: w 295 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.7806 (ttt90) REVERT: w 333 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7932 (mt-10) outliers start: 55 outliers final: 17 residues processed: 754 average time/residue: 1.8561 time to fit residues: 1649.8547 Evaluate side-chains 731 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 704 time to evaluate : 4.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 47 ARG Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain a residue 186 THR Chi-restraints excluded: chain b residue 73 THR Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain m residue 99 MET Chi-restraints excluded: chain n residue 19 VAL Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 66 GLN Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 254 LEU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 38 LYS Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 231 optimal weight: 5.9990 chunk 129 optimal weight: 4.9990 chunk 346 optimal weight: 5.9990 chunk 283 optimal weight: 0.0870 chunk 114 optimal weight: 6.9990 chunk 416 optimal weight: 0.6980 chunk 450 optimal weight: 0.9990 chunk 371 optimal weight: 3.9990 chunk 413 optimal weight: 5.9990 chunk 142 optimal weight: 5.9990 chunk 334 optimal weight: 6.9990 overall best weight: 2.1564 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN f 73 ASN ** i 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 103 GLN s 287 HIS u 95 GLN u 143 HIS v 43 GLN v 85 HIS w 124 ASN w 132 GLN ** w 202 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8705 moved from start: 0.0874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 40635 Z= 0.233 Angle : 0.574 9.075 54838 Z= 0.294 Chirality : 0.042 0.200 5931 Planarity : 0.005 0.071 6680 Dihedral : 16.185 163.416 6471 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.24 % Favored : 96.66 % Rotamer: Outliers : 1.77 % Allowed : 8.73 % Favored : 89.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 1.73 (0.12), residues: 4667 helix: 1.92 (0.09), residues: 2962 sheet: 0.10 (1.10), residues: 25 loop : -0.17 (0.15), residues: 1680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP l 144 HIS 0.007 0.001 HIS d 149 PHE 0.030 0.002 PHE r 122 TYR 0.023 0.002 TYR l 422 ARG 0.005 0.000 ARG d 43 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 794 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 721 time to evaluate : 4.583 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: Q 58 THR cc_start: 0.8571 (OUTLIER) cc_final: 0.8289 (t) REVERT: W 85 GLN cc_start: 0.8861 (OUTLIER) cc_final: 0.8465 (tt0) REVERT: X 80 LYS cc_start: 0.8739 (OUTLIER) cc_final: 0.8461 (ttmt) REVERT: a 163 ARG cc_start: 0.8801 (OUTLIER) cc_final: 0.8069 (mtp180) REVERT: h 80 LYS cc_start: 0.7341 (tttt) cc_final: 0.7054 (tttm) REVERT: i 215 MET cc_start: 0.8682 (tpt) cc_final: 0.8315 (tpt) REVERT: j 44 MET cc_start: 0.7409 (OUTLIER) cc_final: 0.6023 (tpp) REVERT: k 6 MET cc_start: 0.7314 (mtt) cc_final: 0.7016 (mtt) REVERT: l 514 LYS cc_start: 0.8290 (tttt) cc_final: 0.7964 (tttt) REVERT: m 1 MET cc_start: 0.2968 (mtt) cc_final: 0.2452 (mtp) REVERT: o 85 LYS cc_start: 0.8670 (OUTLIER) cc_final: 0.7713 (tptp) REVERT: p 62 GLN cc_start: 0.7597 (tm130) cc_final: 0.6546 (tm-30) REVERT: p 66 GLN cc_start: 0.8276 (OUTLIER) cc_final: 0.7131 (mp10) REVERT: p 95 GLU cc_start: 0.8602 (OUTLIER) cc_final: 0.7819 (mp0) REVERT: p 138 LYS cc_start: 0.8019 (OUTLIER) cc_final: 0.7677 (mmmt) REVERT: r 19 LYS cc_start: 0.8156 (mtmm) cc_final: 0.7763 (mppt) REVERT: r 114 GLU cc_start: 0.8648 (OUTLIER) cc_final: 0.7834 (tm-30) REVERT: r 141 GLU cc_start: 0.8347 (mp0) cc_final: 0.8065 (mp0) REVERT: s 202 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.6824 (tm-30) REVERT: w 295 ARG cc_start: 0.8562 (OUTLIER) cc_final: 0.7874 (ttt90) REVERT: w 333 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7966 (mt-10) outliers start: 73 outliers final: 29 residues processed: 755 average time/residue: 1.8426 time to fit residues: 1644.4912 Evaluate side-chains 742 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 700 time to evaluate : 4.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain U residue 47 ARG Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain X residue 80 LYS Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain a residue 186 THR Chi-restraints excluded: chain b residue 73 THR Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 99 MET Chi-restraints excluded: chain n residue 19 VAL Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 66 GLN Chi-restraints excluded: chain p residue 95 GLU Chi-restraints excluded: chain p residue 138 LYS Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 254 LEU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 303 GLU Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 411 optimal weight: 0.1980 chunk 313 optimal weight: 0.0470 chunk 216 optimal weight: 3.9990 chunk 46 optimal weight: 10.0000 chunk 198 optimal weight: 5.9990 chunk 279 optimal weight: 10.0000 chunk 418 optimal weight: 10.0000 chunk 442 optimal weight: 4.9990 chunk 218 optimal weight: 0.7980 chunk 396 optimal weight: 2.9990 chunk 119 optimal weight: 0.9990 overall best weight: 1.0082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN f 73 ASN ** i 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 287 HIS u 64 ASN u 95 GLN u 143 HIS v 85 HIS w 37 GLN ** w 202 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8660 moved from start: 0.1069 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 40635 Z= 0.156 Angle : 0.510 7.799 54838 Z= 0.260 Chirality : 0.039 0.188 5931 Planarity : 0.004 0.065 6680 Dihedral : 15.351 163.990 6471 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 5.87 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.94 % Favored : 96.96 % Rotamer: Outliers : 1.50 % Allowed : 9.96 % Favored : 88.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.98 (0.12), residues: 4667 helix: 2.11 (0.10), residues: 2960 sheet: 0.24 (1.11), residues: 25 loop : -0.08 (0.15), residues: 1682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP l 144 HIS 0.006 0.001 HIS i 112 PHE 0.030 0.001 PHE i 292 TYR 0.022 0.001 TYR l 422 ARG 0.005 0.000 ARG d 43 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 789 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 727 time to evaluate : 4.702 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: Q 58 THR cc_start: 0.8556 (OUTLIER) cc_final: 0.8278 (t) REVERT: W 85 GLN cc_start: 0.8807 (OUTLIER) cc_final: 0.8452 (tt0) REVERT: X 80 LYS cc_start: 0.8690 (OUTLIER) cc_final: 0.8412 (ttmt) REVERT: a 72 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.8073 (ttm170) REVERT: d 73 ASP cc_start: 0.7963 (OUTLIER) cc_final: 0.7439 (p0) REVERT: h 80 LYS cc_start: 0.7309 (tttt) cc_final: 0.7028 (tttm) REVERT: i 215 MET cc_start: 0.8707 (tpt) cc_final: 0.8303 (tpt) REVERT: j 44 MET cc_start: 0.7349 (OUTLIER) cc_final: 0.5932 (tpp) REVERT: k 6 MET cc_start: 0.7187 (mtt) cc_final: 0.6878 (mtt) REVERT: l 140 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8978 (tt) REVERT: m 103 MET cc_start: 0.7672 (ttp) cc_final: 0.7383 (ttt) REVERT: p 52 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.7840 (ttpp) REVERT: p 95 GLU cc_start: 0.8572 (OUTLIER) cc_final: 0.7796 (mp0) REVERT: p 138 LYS cc_start: 0.7958 (OUTLIER) cc_final: 0.7579 (mmmt) REVERT: r 19 LYS cc_start: 0.8090 (mtmm) cc_final: 0.7710 (mppt) REVERT: r 171 THR cc_start: 0.8485 (m) cc_final: 0.8259 (p) REVERT: s 202 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.6739 (tm-30) REVERT: s 227 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7406 (tt0) REVERT: w 80 LYS cc_start: 0.8468 (OUTLIER) cc_final: 0.7779 (mptm) REVERT: w 295 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.7883 (ttt90) REVERT: w 333 GLU cc_start: 0.8250 (OUTLIER) cc_final: 0.7960 (mt-10) outliers start: 62 outliers final: 19 residues processed: 756 average time/residue: 1.8264 time to fit residues: 1633.4777 Evaluate side-chains 742 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 708 time to evaluate : 4.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain U residue 47 ARG Chi-restraints excluded: chain V residue 12 ILE Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain X residue 80 LYS Chi-restraints excluded: chain a residue 72 ARG Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 55 MET Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 52 LYS Chi-restraints excluded: chain p residue 95 GLU Chi-restraints excluded: chain p residue 138 LYS Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 80 LYS Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 303 GLU Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 368 optimal weight: 10.0000 chunk 251 optimal weight: 10.0000 chunk 6 optimal weight: 10.0000 chunk 329 optimal weight: 8.9990 chunk 182 optimal weight: 3.9990 chunk 377 optimal weight: 6.9990 chunk 306 optimal weight: 0.9980 chunk 0 optimal weight: 10.0000 chunk 226 optimal weight: 6.9990 chunk 397 optimal weight: 6.9990 chunk 111 optimal weight: 7.9990 overall best weight: 5.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN ** i 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 26 GLN l 328 HIS ** n 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 287 HIS u 64 ASN u 143 HIS v 54 GLN v 85 HIS w 149 HIS w 202 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8762 moved from start: 0.1280 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.104 40635 Z= 0.462 Angle : 0.718 12.126 54838 Z= 0.367 Chirality : 0.051 0.216 5931 Planarity : 0.006 0.071 6680 Dihedral : 15.976 165.621 6471 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 5.98 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.43 % Favored : 96.46 % Rotamer: Outliers : 2.57 % Allowed : 9.82 % Favored : 87.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 1.42 (0.12), residues: 4667 helix: 1.64 (0.09), residues: 2958 sheet: -0.07 (1.06), residues: 25 loop : -0.23 (0.15), residues: 1684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.003 TRP l 144 HIS 0.010 0.002 HIS d 149 PHE 0.034 0.003 PHE r 122 TYR 0.024 0.003 TYR w 129 ARG 0.005 0.001 ARG g 51 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 820 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 714 time to evaluate : 4.881 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: W 80 ASP cc_start: 0.8576 (m-30) cc_final: 0.8127 (m-30) REVERT: W 85 GLN cc_start: 0.8860 (OUTLIER) cc_final: 0.8456 (tt0) REVERT: X 80 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8566 (ttmt) REVERT: Y 52 ARG cc_start: 0.7443 (OUTLIER) cc_final: 0.6569 (mmt180) REVERT: Z 35 LYS cc_start: 0.8747 (OUTLIER) cc_final: 0.8357 (mtmm) REVERT: Z 72 LYS cc_start: 0.7834 (OUTLIER) cc_final: 0.7129 (tptp) REVERT: a 72 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.7830 (ttt180) REVERT: a 163 ARG cc_start: 0.8917 (OUTLIER) cc_final: 0.8536 (mtp180) REVERT: d 73 ASP cc_start: 0.8067 (OUTLIER) cc_final: 0.7621 (p0) REVERT: i 147 GLN cc_start: 0.8044 (OUTLIER) cc_final: 0.7815 (pt0) REVERT: i 215 MET cc_start: 0.8766 (tpt) cc_final: 0.8382 (tpt) REVERT: j 5 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8649 (tt) REVERT: j 44 MET cc_start: 0.7478 (OUTLIER) cc_final: 0.6027 (tpp) REVERT: k 6 MET cc_start: 0.7470 (OUTLIER) cc_final: 0.7082 (mtt) REVERT: l 59 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.8066 (tt0) REVERT: l 140 LEU cc_start: 0.9438 (OUTLIER) cc_final: 0.9200 (tt) REVERT: l 514 LYS cc_start: 0.8353 (tttt) cc_final: 0.8008 (tttt) REVERT: l 544 MET cc_start: 0.8278 (mmp) cc_final: 0.8057 (mmm) REVERT: o 5 LYS cc_start: 0.8160 (OUTLIER) cc_final: 0.7798 (tttm) REVERT: p 66 GLN cc_start: 0.8323 (OUTLIER) cc_final: 0.7262 (mp10) REVERT: p 124 GLN cc_start: 0.7951 (OUTLIER) cc_final: 0.7653 (mt0) REVERT: p 138 LYS cc_start: 0.8072 (OUTLIER) cc_final: 0.7698 (mmmt) REVERT: r 19 LYS cc_start: 0.8250 (mtmm) cc_final: 0.7826 (mppt) REVERT: r 114 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.7876 (tm-30) REVERT: r 141 GLU cc_start: 0.8409 (mp0) cc_final: 0.8112 (mp0) REVERT: r 401 MET cc_start: 0.8586 (OUTLIER) cc_final: 0.8294 (ttp) REVERT: u 38 LYS cc_start: 0.8314 (OUTLIER) cc_final: 0.8003 (ttmm) REVERT: w 80 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.7818 (mptm) REVERT: w 295 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.7945 (ttt90) REVERT: w 333 GLU cc_start: 0.8301 (OUTLIER) cc_final: 0.8030 (mt-10) outliers start: 106 outliers final: 46 residues processed: 761 average time/residue: 1.7841 time to fit residues: 1616.1214 Evaluate side-chains 765 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 695 time to evaluate : 4.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 53 TYR Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 47 ARG Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain X residue 80 LYS Chi-restraints excluded: chain Y residue 52 ARG Chi-restraints excluded: chain Z residue 35 LYS Chi-restraints excluded: chain Z residue 72 LYS Chi-restraints excluded: chain Z residue 80 VAL Chi-restraints excluded: chain a residue 72 ARG Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain a residue 186 THR Chi-restraints excluded: chain b residue 73 THR Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain h residue 24 GLU Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 146 SER Chi-restraints excluded: chain i residue 147 GLN Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 4 MET Chi-restraints excluded: chain j residue 5 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain k residue 6 MET Chi-restraints excluded: chain l residue 9 LEU Chi-restraints excluded: chain l residue 59 GLN Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 316 THR Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 469 SER Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 99 MET Chi-restraints excluded: chain n residue 19 VAL Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 66 GLN Chi-restraints excluded: chain p residue 124 GLN Chi-restraints excluded: chain p residue 138 LYS Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 401 MET Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 156 MET Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 254 LEU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 38 LYS Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 80 LYS Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 116 LYS Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 148 optimal weight: 2.9990 chunk 398 optimal weight: 3.9990 chunk 87 optimal weight: 0.9980 chunk 259 optimal weight: 3.9990 chunk 109 optimal weight: 2.9990 chunk 443 optimal weight: 9.9990 chunk 367 optimal weight: 0.9990 chunk 205 optimal weight: 0.7980 chunk 36 optimal weight: 3.9990 chunk 146 optimal weight: 0.8980 chunk 232 optimal weight: 0.9980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN d 131 GLN f 73 ASN ** i 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 287 HIS u 143 HIS v 85 HIS ** w 202 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8681 moved from start: 0.1232 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 40635 Z= 0.164 Angle : 0.531 10.677 54838 Z= 0.270 Chirality : 0.040 0.189 5931 Planarity : 0.004 0.067 6680 Dihedral : 15.039 169.150 6471 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.09 % Allowed : 2.68 % Favored : 97.24 % Rotamer: Outliers : 1.60 % Allowed : 11.13 % Favored : 87.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.83 (0.12), residues: 4667 helix: 2.00 (0.09), residues: 2955 sheet: 0.23 (1.08), residues: 25 loop : -0.14 (0.15), residues: 1687 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP l 144 HIS 0.006 0.001 HIS i 112 PHE 0.030 0.001 PHE i 292 TYR 0.021 0.001 TYR l 422 ARG 0.005 0.000 ARG d 43 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 786 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 720 time to evaluate : 5.213 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: W 85 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8441 (tt0) REVERT: W 121 MET cc_start: 0.7719 (OUTLIER) cc_final: 0.7160 (ttp) REVERT: X 80 LYS cc_start: 0.8719 (OUTLIER) cc_final: 0.8449 (ttmt) REVERT: a 72 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.7813 (ttt180) REVERT: a 163 ARG cc_start: 0.8808 (OUTLIER) cc_final: 0.8342 (mtp180) REVERT: d 73 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7486 (p0) REVERT: i 215 MET cc_start: 0.8732 (tpt) cc_final: 0.8346 (tpt) REVERT: i 294 MET cc_start: 0.8679 (mmm) cc_final: 0.8406 (tpp) REVERT: j 5 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8632 (tt) REVERT: j 44 MET cc_start: 0.7410 (OUTLIER) cc_final: 0.5979 (tpp) REVERT: k 6 MET cc_start: 0.7184 (mtt) cc_final: 0.6847 (mtt) REVERT: l 140 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.9003 (tt) REVERT: l 514 LYS cc_start: 0.8312 (tttt) cc_final: 0.7976 (tttt) REVERT: l 544 MET cc_start: 0.8191 (mmp) cc_final: 0.7967 (mmm) REVERT: m 135 PHE cc_start: 0.8625 (OUTLIER) cc_final: 0.7173 (t80) REVERT: p 66 GLN cc_start: 0.8290 (OUTLIER) cc_final: 0.7231 (mp10) REVERT: p 138 LYS cc_start: 0.7994 (OUTLIER) cc_final: 0.7570 (mmmt) REVERT: r 19 LYS cc_start: 0.8127 (mtmm) cc_final: 0.7739 (mppt) REVERT: r 141 GLU cc_start: 0.8341 (mp0) cc_final: 0.8059 (mp0) REVERT: s 227 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7411 (tt0) REVERT: w 80 LYS cc_start: 0.8482 (OUTLIER) cc_final: 0.7784 (mptm) REVERT: w 295 ARG cc_start: 0.8552 (OUTLIER) cc_final: 0.7914 (ttt90) REVERT: w 333 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.7995 (mt-10) outliers start: 66 outliers final: 22 residues processed: 751 average time/residue: 1.8111 time to fit residues: 1609.1951 Evaluate side-chains 738 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 700 time to evaluate : 4.437 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 53 TYR Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain V residue 12 ILE Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain W residue 121 MET Chi-restraints excluded: chain X residue 80 LYS Chi-restraints excluded: chain a residue 72 ARG Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 73 THR Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain h residue 24 GLU Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 5 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 66 GLN Chi-restraints excluded: chain p residue 138 LYS Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 80 LYS Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 303 GLU Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 427 optimal weight: 0.0980 chunk 49 optimal weight: 2.9990 chunk 252 optimal weight: 6.9990 chunk 323 optimal weight: 3.9990 chunk 250 optimal weight: 10.0000 chunk 373 optimal weight: 0.5980 chunk 247 optimal weight: 0.9980 chunk 441 optimal weight: 7.9990 chunk 276 optimal weight: 7.9990 chunk 269 optimal weight: 1.9990 chunk 203 optimal weight: 9.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 11 ASN U 40 ASN f 73 ASN j 26 GLN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 287 HIS u 143 HIS v 85 HIS w 202 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.1269 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 40635 Z= 0.179 Angle : 0.538 9.545 54838 Z= 0.273 Chirality : 0.040 0.244 5931 Planarity : 0.004 0.065 6680 Dihedral : 14.498 173.829 6471 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.24 % Favored : 96.68 % Rotamer: Outliers : 1.67 % Allowed : 11.76 % Favored : 86.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.92 (0.12), residues: 4667 helix: 2.05 (0.09), residues: 2966 sheet: 0.32 (1.06), residues: 25 loop : -0.09 (0.15), residues: 1676 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP l 144 HIS 0.006 0.001 HIS i 112 PHE 0.029 0.001 PHE i 292 TYR 0.020 0.001 TYR l 422 ARG 0.006 0.000 ARG d 43 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 786 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 717 time to evaluate : 4.553 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: W 85 GLN cc_start: 0.8808 (OUTLIER) cc_final: 0.8447 (tt0) REVERT: W 121 MET cc_start: 0.7714 (OUTLIER) cc_final: 0.7170 (ttp) REVERT: X 80 LYS cc_start: 0.8739 (OUTLIER) cc_final: 0.8491 (ttmt) REVERT: a 72 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.7789 (ttt180) REVERT: a 163 ARG cc_start: 0.8810 (OUTLIER) cc_final: 0.8397 (mtp180) REVERT: d 73 ASP cc_start: 0.7972 (OUTLIER) cc_final: 0.7501 (p0) REVERT: i 215 MET cc_start: 0.8738 (tpt) cc_final: 0.8302 (tpt) REVERT: j 5 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8636 (tt) REVERT: j 44 MET cc_start: 0.7387 (OUTLIER) cc_final: 0.5988 (tpp) REVERT: k 6 MET cc_start: 0.7198 (mtt) cc_final: 0.6862 (mtt) REVERT: l 140 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.9027 (tt) REVERT: l 514 LYS cc_start: 0.8298 (tttt) cc_final: 0.7988 (tttt) REVERT: l 544 MET cc_start: 0.8194 (mmp) cc_final: 0.7970 (mmm) REVERT: m 135 PHE cc_start: 0.8628 (OUTLIER) cc_final: 0.7026 (t80) REVERT: p 66 GLN cc_start: 0.8311 (OUTLIER) cc_final: 0.7248 (mp10) REVERT: p 138 LYS cc_start: 0.7984 (OUTLIER) cc_final: 0.7603 (mmmt) REVERT: r 19 LYS cc_start: 0.8118 (mtmm) cc_final: 0.7738 (mppt) REVERT: r 114 GLU cc_start: 0.8619 (OUTLIER) cc_final: 0.7744 (tm-30) REVERT: r 141 GLU cc_start: 0.8349 (mp0) cc_final: 0.8073 (mp0) REVERT: s 227 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7393 (tt0) REVERT: w 80 LYS cc_start: 0.8471 (OUTLIER) cc_final: 0.7804 (mptm) REVERT: w 288 ASP cc_start: 0.7230 (m-30) cc_final: 0.7019 (t0) REVERT: w 295 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.7951 (ttt90) REVERT: w 333 GLU cc_start: 0.8279 (OUTLIER) cc_final: 0.7987 (mt-10) outliers start: 69 outliers final: 36 residues processed: 753 average time/residue: 1.8233 time to fit residues: 1624.0599 Evaluate side-chains 762 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 709 time to evaluate : 4.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 53 TYR Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain W residue 121 MET Chi-restraints excluded: chain X residue 80 LYS Chi-restraints excluded: chain a residue 72 ARG Chi-restraints excluded: chain a residue 106 VAL Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain a residue 186 THR Chi-restraints excluded: chain b residue 73 THR Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain h residue 24 GLU Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 146 SER Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 5 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 469 SER Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 99 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 66 GLN Chi-restraints excluded: chain p residue 138 LYS Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 254 LEU Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 80 LYS Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 303 GLU Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 273 optimal weight: 0.9990 chunk 176 optimal weight: 8.9990 chunk 263 optimal weight: 0.0010 chunk 132 optimal weight: 2.9990 chunk 86 optimal weight: 0.6980 chunk 85 optimal weight: 3.9990 chunk 280 optimal weight: 10.0000 chunk 300 optimal weight: 0.6980 chunk 218 optimal weight: 7.9990 chunk 41 optimal weight: 3.9990 chunk 346 optimal weight: 5.9990 overall best weight: 1.0790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN f 73 ASN j 26 GLN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 287 HIS u 64 ASN u 95 GLN u 143 HIS v 85 HIS w 202 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8668 moved from start: 0.1344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 40635 Z= 0.160 Angle : 0.523 10.144 54838 Z= 0.265 Chirality : 0.039 0.208 5931 Planarity : 0.004 0.064 6680 Dihedral : 14.015 178.631 6471 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 5.99 Ramachandran Plot: Outliers : 0.09 % Allowed : 2.98 % Favored : 96.94 % Rotamer: Outliers : 1.50 % Allowed : 12.29 % Favored : 86.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.12), residues: 4667 helix: 2.12 (0.09), residues: 2966 sheet: 0.44 (1.04), residues: 25 loop : -0.04 (0.15), residues: 1676 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP l 144 HIS 0.006 0.001 HIS i 112 PHE 0.030 0.001 PHE i 292 TYR 0.021 0.001 TYR l 422 ARG 0.006 0.000 ARG d 43 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 782 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 720 time to evaluate : 4.331 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: W 85 GLN cc_start: 0.8800 (OUTLIER) cc_final: 0.8444 (tt0) REVERT: X 80 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8477 (ttmt) REVERT: Y 52 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6334 (mmt180) REVERT: a 72 ARG cc_start: 0.8553 (OUTLIER) cc_final: 0.7770 (ttt180) REVERT: a 163 ARG cc_start: 0.8775 (OUTLIER) cc_final: 0.8348 (mtp180) REVERT: d 73 ASP cc_start: 0.7961 (OUTLIER) cc_final: 0.7489 (p0) REVERT: i 215 MET cc_start: 0.8733 (tpt) cc_final: 0.8244 (tpt) REVERT: i 294 MET cc_start: 0.8657 (mmm) cc_final: 0.8405 (tpp) REVERT: j 5 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8629 (tt) REVERT: j 44 MET cc_start: 0.7374 (OUTLIER) cc_final: 0.5972 (tpp) REVERT: k 6 MET cc_start: 0.7119 (mtt) cc_final: 0.6772 (mtt) REVERT: l 140 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.9003 (tt) REVERT: l 488 MET cc_start: 0.7899 (OUTLIER) cc_final: 0.7380 (mmm) REVERT: l 514 LYS cc_start: 0.8290 (tttt) cc_final: 0.7983 (tttt) REVERT: l 544 MET cc_start: 0.8150 (mmp) cc_final: 0.7936 (mmm) REVERT: m 135 PHE cc_start: 0.8583 (OUTLIER) cc_final: 0.7072 (t80) REVERT: p 66 GLN cc_start: 0.8313 (OUTLIER) cc_final: 0.7288 (mp10) REVERT: p 138 LYS cc_start: 0.7951 (OUTLIER) cc_final: 0.7567 (mmmt) REVERT: r 19 LYS cc_start: 0.8091 (mtmm) cc_final: 0.7710 (mppt) REVERT: r 114 GLU cc_start: 0.8599 (OUTLIER) cc_final: 0.7734 (tm-30) REVERT: r 141 GLU cc_start: 0.8321 (mp0) cc_final: 0.8036 (mp0) REVERT: r 171 THR cc_start: 0.8507 (m) cc_final: 0.8294 (p) REVERT: s 174 MET cc_start: 0.8708 (OUTLIER) cc_final: 0.8380 (ttp) REVERT: s 227 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7393 (tt0) REVERT: w 295 ARG cc_start: 0.8517 (OUTLIER) cc_final: 0.7955 (ttt90) REVERT: w 333 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.7975 (mt-10) outliers start: 62 outliers final: 29 residues processed: 749 average time/residue: 1.8425 time to fit residues: 1630.7844 Evaluate side-chains 751 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 704 time to evaluate : 4.488 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 53 TYR Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 80 LYS Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain Y residue 52 ARG Chi-restraints excluded: chain a residue 72 ARG Chi-restraints excluded: chain a residue 106 VAL Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 73 THR Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain h residue 24 GLU Chi-restraints excluded: chain i residue 146 SER Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 5 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain l residue 488 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 66 GLN Chi-restraints excluded: chain p residue 138 LYS Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 174 MET Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 254 LEU Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 303 GLU Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 401 optimal weight: 6.9990 chunk 422 optimal weight: 1.9990 chunk 385 optimal weight: 4.9990 chunk 411 optimal weight: 0.7980 chunk 247 optimal weight: 2.9990 chunk 179 optimal weight: 0.0980 chunk 323 optimal weight: 3.9990 chunk 126 optimal weight: 7.9990 chunk 371 optimal weight: 3.9990 chunk 389 optimal weight: 4.9990 chunk 409 optimal weight: 7.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN f 73 ASN j 26 GLN l 479 ASN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 287 HIS u 95 GLN u 143 HIS v 85 HIS w 202 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8705 moved from start: 0.1295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 40635 Z= 0.219 Angle : 0.572 12.344 54838 Z= 0.290 Chirality : 0.042 0.229 5931 Planarity : 0.005 0.065 6680 Dihedral : 14.020 178.012 6471 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.24 % Favored : 96.68 % Rotamer: Outliers : 1.58 % Allowed : 12.65 % Favored : 85.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.91 (0.12), residues: 4667 helix: 2.03 (0.09), residues: 2957 sheet: 0.39 (1.04), residues: 25 loop : -0.05 (0.15), residues: 1685 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.006 0.001 HIS r 30 PHE 0.029 0.002 PHE r 122 TYR 0.019 0.002 TYR l 422 ARG 0.006 0.000 ARG d 43 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 780 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 715 time to evaluate : 4.683 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: W 85 GLN cc_start: 0.8825 (OUTLIER) cc_final: 0.8453 (tt0) REVERT: W 121 MET cc_start: 0.7687 (OUTLIER) cc_final: 0.7233 (ttm) REVERT: X 80 LYS cc_start: 0.8759 (OUTLIER) cc_final: 0.8512 (ttmt) REVERT: Y 52 ARG cc_start: 0.7235 (OUTLIER) cc_final: 0.6424 (mmt180) REVERT: a 72 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.7794 (ttt180) REVERT: a 163 ARG cc_start: 0.8825 (OUTLIER) cc_final: 0.8439 (mtp180) REVERT: d 17 THR cc_start: 0.8483 (t) cc_final: 0.8190 (m) REVERT: d 73 ASP cc_start: 0.8003 (OUTLIER) cc_final: 0.7530 (p0) REVERT: j 5 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8639 (tt) REVERT: j 44 MET cc_start: 0.7403 (OUTLIER) cc_final: 0.6009 (tpp) REVERT: k 6 MET cc_start: 0.7205 (mtt) cc_final: 0.6872 (mtt) REVERT: l 140 LEU cc_start: 0.9331 (OUTLIER) cc_final: 0.9080 (tt) REVERT: l 514 LYS cc_start: 0.8316 (tttt) cc_final: 0.8006 (tttt) REVERT: m 135 PHE cc_start: 0.8623 (OUTLIER) cc_final: 0.7031 (t80) REVERT: p 66 GLN cc_start: 0.8325 (OUTLIER) cc_final: 0.7287 (mp10) REVERT: p 138 LYS cc_start: 0.7995 (OUTLIER) cc_final: 0.7609 (mmmt) REVERT: r 19 LYS cc_start: 0.8144 (mtmm) cc_final: 0.7746 (mppt) REVERT: r 114 GLU cc_start: 0.8641 (OUTLIER) cc_final: 0.7773 (tm-30) REVERT: r 141 GLU cc_start: 0.8352 (mp0) cc_final: 0.8076 (mp0) REVERT: s 174 MET cc_start: 0.8722 (OUTLIER) cc_final: 0.8414 (ttp) REVERT: s 227 GLU cc_start: 0.7755 (OUTLIER) cc_final: 0.7413 (tt0) REVERT: w 295 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.7993 (ttt90) REVERT: w 333 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.7991 (mt-10) outliers start: 65 outliers final: 36 residues processed: 747 average time/residue: 1.8138 time to fit residues: 1619.2087 Evaluate side-chains 755 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 701 time to evaluate : 4.467 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain W residue 121 MET Chi-restraints excluded: chain X residue 80 LYS Chi-restraints excluded: chain Y residue 52 ARG Chi-restraints excluded: chain a residue 72 ARG Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 106 VAL Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain a residue 186 THR Chi-restraints excluded: chain b residue 73 THR Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain h residue 24 GLU Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 146 SER Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 5 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 469 SER Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain l residue 507 THR Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 99 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 169 MET Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 66 GLN Chi-restraints excluded: chain p residue 138 LYS Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 174 MET Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 254 LEU Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 303 GLU Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 270 optimal weight: 6.9990 chunk 434 optimal weight: 3.9990 chunk 265 optimal weight: 4.9990 chunk 206 optimal weight: 7.9990 chunk 302 optimal weight: 0.9990 chunk 456 optimal weight: 1.9990 chunk 419 optimal weight: 0.0770 chunk 363 optimal weight: 3.9990 chunk 37 optimal weight: 0.7980 chunk 280 optimal weight: 4.9990 chunk 222 optimal weight: 0.8980 overall best weight: 0.9542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN f 73 ASN j 26 GLN s 287 HIS u 95 GLN u 143 HIS v 85 HIS w 202 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8663 moved from start: 0.1415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 40635 Z= 0.156 Angle : 0.523 11.879 54838 Z= 0.264 Chirality : 0.039 0.198 5931 Planarity : 0.004 0.063 6680 Dihedral : 13.481 172.941 6471 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 6.19 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.02 % Favored : 96.89 % Rotamer: Outliers : 1.21 % Allowed : 12.92 % Favored : 85.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.05 (0.12), residues: 4667 helix: 2.14 (0.09), residues: 2960 sheet: 0.53 (1.05), residues: 25 loop : -0.01 (0.15), residues: 1682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP l 144 HIS 0.006 0.001 HIS i 112 PHE 0.030 0.001 PHE i 292 TYR 0.021 0.001 TYR l 422 ARG 0.006 0.000 ARG d 43 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9334 Ramachandran restraints generated. 4667 Oldfield, 0 Emsley, 4667 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 758 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 708 time to evaluate : 5.330 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: U 31 ILE cc_start: 0.8838 (mt) cc_final: 0.8601 (mm) REVERT: W 85 GLN cc_start: 0.8810 (OUTLIER) cc_final: 0.8450 (tt0) REVERT: W 121 MET cc_start: 0.7652 (ttp) cc_final: 0.7451 (ttm) REVERT: X 80 LYS cc_start: 0.8724 (OUTLIER) cc_final: 0.8481 (ttmt) REVERT: Y 52 ARG cc_start: 0.7147 (OUTLIER) cc_final: 0.6388 (mmt180) REVERT: a 72 ARG cc_start: 0.8551 (OUTLIER) cc_final: 0.7765 (ttt180) REVERT: a 163 ARG cc_start: 0.8764 (OUTLIER) cc_final: 0.8336 (mtp180) REVERT: d 17 THR cc_start: 0.8325 (t) cc_final: 0.8034 (m) REVERT: d 73 ASP cc_start: 0.7952 (OUTLIER) cc_final: 0.7473 (p0) REVERT: i 215 MET cc_start: 0.8736 (tpt) cc_final: 0.8284 (tpt) REVERT: i 294 MET cc_start: 0.8620 (mmm) cc_final: 0.8340 (tpp) REVERT: j 5 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8636 (tt) REVERT: j 44 MET cc_start: 0.7340 (OUTLIER) cc_final: 0.5976 (tpp) REVERT: k 6 MET cc_start: 0.7067 (mtt) cc_final: 0.6723 (mtt) REVERT: l 140 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8997 (tt) REVERT: l 514 LYS cc_start: 0.8297 (tttt) cc_final: 0.7986 (tttt) REVERT: m 135 PHE cc_start: 0.8538 (OUTLIER) cc_final: 0.7055 (t80) REVERT: o 5 LYS cc_start: 0.8113 (OUTLIER) cc_final: 0.7746 (tttm) REVERT: p 66 GLN cc_start: 0.8295 (OUTLIER) cc_final: 0.7283 (mp10) REVERT: p 138 LYS cc_start: 0.7951 (OUTLIER) cc_final: 0.7571 (mmmt) REVERT: r 19 LYS cc_start: 0.8081 (mtmm) cc_final: 0.7701 (mppt) REVERT: r 114 GLU cc_start: 0.8595 (OUTLIER) cc_final: 0.7721 (tm-30) REVERT: r 141 GLU cc_start: 0.8317 (mp0) cc_final: 0.8031 (mp0) REVERT: r 171 THR cc_start: 0.8505 (m) cc_final: 0.8294 (p) REVERT: r 446 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8907 (mp) REVERT: s 174 MET cc_start: 0.8705 (OUTLIER) cc_final: 0.8377 (ttp) REVERT: s 227 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7394 (tt0) REVERT: w 295 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.7967 (ttt90) REVERT: w 333 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7964 (mt-10) outliers start: 50 outliers final: 30 residues processed: 731 average time/residue: 1.8133 time to fit residues: 1565.9758 Evaluate side-chains 747 residues out of total 4157 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 698 time to evaluate : 4.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 58 THR Chi-restraints excluded: chain S residue 57 VAL Chi-restraints excluded: chain V residue 141 VAL Chi-restraints excluded: chain W residue 85 GLN Chi-restraints excluded: chain W residue 120 MET Chi-restraints excluded: chain X residue 80 LYS Chi-restraints excluded: chain Y residue 52 ARG Chi-restraints excluded: chain a residue 72 ARG Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 106 VAL Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 73 THR Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 8 ASP Chi-restraints excluded: chain d residue 40 LEU Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain h residue 24 GLU Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 146 SER Chi-restraints excluded: chain i residue 263 LYS Chi-restraints excluded: chain j residue 5 LEU Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 73 LEU Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 140 LEU Chi-restraints excluded: chain l residue 484 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 99 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 66 GLN Chi-restraints excluded: chain p residue 138 LYS Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 446 LEU Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 174 MET Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain s residue 254 LEU Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 56 THR Chi-restraints excluded: chain w residue 79 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 295 ARG Chi-restraints excluded: chain w residue 303 GLU Chi-restraints excluded: chain w residue 333 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 458 random chunks: chunk 288 optimal weight: 3.9990 chunk 387 optimal weight: 4.9990 chunk 111 optimal weight: 6.9990 chunk 335 optimal weight: 3.9990 chunk 53 optimal weight: 4.9990 chunk 100 optimal weight: 2.9990 chunk 363 optimal weight: 1.9990 chunk 152 optimal weight: 3.9990 chunk 373 optimal weight: 5.9990 chunk 46 optimal weight: 5.9990 chunk 67 optimal weight: 4.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 40 ASN f 73 ASN ** r 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 287 HIS u 64 ASN u 95 GLN u 143 HIS v 85 HIS w 202 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.119217 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2957 r_free = 0.2957 target = 0.098357 restraints weight = 42267.051| |-----------------------------------------------------------------------------| r_work (start): 0.2955 rms_B_bonded: 1.00 r_work: 0.2815 rms_B_bonded: 1.68 restraints_weight: 0.5000 r_work: 0.2702 rms_B_bonded: 2.79 restraints_weight: 0.2500 r_work (final): 0.2702 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2691 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2691 r_free = 0.2691 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2691 r_free = 0.2691 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.65 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2691 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8930 moved from start: 0.1360 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 40635 Z= 0.307 Angle : 0.629 11.623 54838 Z= 0.320 Chirality : 0.045 0.244 5931 Planarity : 0.005 0.066 6680 Dihedral : 14.030 171.274 6471 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.34 % Favored : 96.57 % Rotamer: Outliers : 1.55 % Allowed : 12.90 % Favored : 85.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.80 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.73 (0.12), residues: 4667 helix: 1.88 (0.09), residues: 2954 sheet: 0.31 (1.02), residues: 25 loop : -0.09 (0.15), residues: 1688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP u 86 HIS 0.008 0.001 HIS d 149 PHE 0.031 0.002 PHE r 122 TYR 0.022 0.002 TYR w 129 ARG 0.005 0.001 ARG d 43 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 23623.42 seconds wall clock time: 417 minutes 20.79 seconds (25040.79 seconds total)