Starting phenix.real_space_refine on Sat Feb 17 00:42:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w4d_32301/02_2024/7w4d_32301_updated.pdb" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 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: 8 Type Number sf(0) Gaussians Fe 28 7.16 5 Zn 1 6.06 5 P 46 5.49 5 Mg 1 5.21 5 S 482 5.16 5 C 44150 2.51 5 N 11244 2.21 5 O 12229 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 119": "OE1" <-> "OE2" Residue "A GLU 129": "OE1" <-> "OE2" Residue "A GLU 178": "OE1" <-> "OE2" Residue "A GLU 268": "OE1" <-> "OE2" Residue "A GLU 372": "OE1" <-> "OE2" Residue "A GLU 387": "OE1" <-> "OE2" Residue "A GLU 408": "OE1" <-> "OE2" Residue "A GLU 447": "OE1" <-> "OE2" Residue "B GLU 131": "OE1" <-> "OE2" Residue "E GLU 109": "OE1" <-> "OE2" Residue "E GLU 111": "OE1" <-> "OE2" Residue "G GLU 123": "OE1" <-> "OE2" Residue "G GLU 125": "OE1" <-> "OE2" Residue "G GLU 136": "OE1" <-> "OE2" Residue "H GLU 69": "OE1" <-> "OE2" Residue "I GLU 62": "OE1" <-> "OE2" Residue "I GLU 105": "OE1" <-> "OE2" Residue "J GLU 121": "OE1" <-> "OE2" Residue "J GLU 135": "OE1" <-> "OE2" Residue "J GLU 188": "OE1" <-> "OE2" Residue "J GLU 311": "OE1" <-> "OE2" Residue "J GLU 320": "OE1" <-> "OE2" Residue "J GLU 336": "OE1" <-> "OE2" Residue "J GLU 367": "OE1" <-> "OE2" Residue "K GLU 80": "OE1" <-> "OE2" Residue "L GLU 70": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 132": "OE1" <-> "OE2" Residue "L GLU 139": "OE1" <-> "OE2" Residue "M GLU 44": "OE1" <-> "OE2" Residue "M GLU 107": "OE1" <-> "OE2" Residue "M GLU 118": "OE1" <-> "OE2" Residue "M GLU 283": "OE1" <-> "OE2" Residue "M GLU 310": "OE1" <-> "OE2" Residue "M GLU 320": "OE1" <-> "OE2" Residue "M GLU 370": "OE1" <-> "OE2" Residue "M GLU 396": "OE1" <-> "OE2" Residue "M GLU 468": "OE1" <-> "OE2" Residue "M GLU 535": "OE1" <-> "OE2" Residue "M GLU 660": "OE1" <-> "OE2" Residue "M GLU 670": "OE1" <-> "OE2" Residue "N GLU 50": "OE1" <-> "OE2" Residue "N GLU 85": "OE1" <-> "OE2" Residue "N GLU 136": "OE1" <-> "OE2" Residue "O GLU 150": "OE1" <-> "OE2" Residue "O GLU 173": "OE1" <-> "OE2" Residue "O GLU 175": "OE1" <-> "OE2" Residue "O GLU 194": "OE1" <-> "OE2" Residue "O GLU 203": "OE1" <-> "OE2" Residue "P GLU 154": "OE1" <-> "OE2" Residue "P GLU 169": "OE1" <-> "OE2" Residue "Q GLU 156": "OE1" <-> "OE2" Residue "Q GLU 315": "OE1" <-> "OE2" Residue "Q GLU 401": "OE1" <-> "OE2" Residue "S GLU 4": "OE1" <-> "OE2" Residue "S GLU 35": "OE1" <-> "OE2" Residue "T GLU 64": "OE1" <-> "OE2" Residue "T GLU 78": "OE1" <-> "OE2" Residue "U GLU 79": "OE1" <-> "OE2" Residue "W GLU 56": "OE1" <-> "OE2" Residue "W GLU 123": "OE1" <-> "OE2" Residue "W GLU 132": "OE1" <-> "OE2" Residue "X GLU 77": "OE1" <-> "OE2" Residue "X GLU 136": "OE1" <-> "OE2" Residue "Z GLU 34": "OE1" <-> "OE2" Residue "a GLU 95": "OE1" <-> "OE2" Residue "a GLU 143": "OE1" <-> "OE2" Residue "a GLU 145": "OE1" <-> "OE2" Residue "a GLU 148": "OE1" <-> "OE2" Residue "a GLU 153": "OE1" <-> "OE2" Residue "b GLU 115": "OE1" <-> "OE2" Residue "c GLU 46": "OE1" <-> "OE2" Residue "c GLU 47": "OE1" <-> "OE2" Residue "c GLU 148": "OE1" <-> "OE2" Residue "c GLU 169": "OE1" <-> "OE2" Residue "c GLU 177": "OE1" <-> "OE2" Residue "c GLU 179": "OE1" <-> "OE2" Residue "d GLU 53": "OE1" <-> "OE2" Residue "d GLU 67": "OE1" <-> "OE2" Residue "d GLU 101": "OE1" <-> "OE2" Residue "d GLU 128": "OE1" <-> "OE2" Residue "d GLU 166": "OE1" <-> "OE2" Residue "e GLU 57": "OE1" <-> "OE2" Residue "e GLU 121": "OE1" <-> "OE2" Residue "e GLU 123": "OE1" <-> "OE2" Residue "f GLU 68": "OE1" <-> "OE2" Residue "g GLU 113": "OE1" <-> "OE2" Residue "g GLU 116": "OE1" <-> "OE2" Residue "h GLU 39": "OE1" <-> "OE2" Residue "h GLU 65": "OE1" <-> "OE2" Residue "h GLU 102": "OE1" <-> "OE2" Residue "i GLU 54": "OE1" <-> "OE2" Residue "i GLU 318": "OE1" <-> "OE2" Residue "j TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 38": "OE1" <-> "OE2" Residue "j GLU 112": "OE1" <-> "OE2" Residue "k GLU 34": "OE1" <-> "OE2" Residue "l GLU 60": "OE1" <-> "OE2" Residue "l GLU 238": "OE1" <-> "OE2" Residue "l GLU 503": "OE1" <-> "OE2" Residue "l GLU 559": "OE1" <-> "OE2" Residue "m PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 77": "OE1" <-> "OE2" Residue "m GLU 81": "OE1" <-> "OE2" Residue "m GLU 139": "OE1" <-> "OE2" Residue "n GLU 48": "OE1" <-> "OE2" Residue "o TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 35": "OE1" <-> "OE2" Residue "o GLU 61": "OE1" <-> "OE2" Residue "o TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 113": "OE1" <-> "OE2" Residue "p GLU 28": "OE1" <-> "OE2" Residue "p GLU 50": "OE1" <-> "OE2" Residue "p GLU 69": "OE1" <-> "OE2" Residue "p GLU 123": "OE1" <-> "OE2" Residue "p GLU 131": "OE1" <-> "OE2" Residue "p GLU 152": "OE1" <-> "OE2" Residue "p GLU 160": "OE1" <-> "OE2" Residue "p GLU 176": "OE1" <-> "OE2" Residue "r GLU 114": "OE1" <-> "OE2" Residue "r GLU 222": "OE1" <-> "OE2" Residue "r GLU 335": "OE1" <-> "OE2" Residue "r GLU 378": "OE1" <-> "OE2" Residue "s GLU 24": "OE1" <-> "OE2" Residue "s GLU 143": "OE1" <-> "OE2" Residue "s GLU 204": "OE1" <-> "OE2" Residue "s GLU 206": "OE1" <-> "OE2" Residue "s GLU 214": "OE1" <-> "OE2" Residue "s GLU 227": "OE1" <-> "OE2" Residue "u GLU 11": "OE1" <-> "OE2" Residue "u GLU 80": "OE1" <-> "OE2" Residue "u GLU 84": "OE1" <-> "OE2" Residue "u GLU 149": "OE1" <-> "OE2" Residue "u GLU 155": "OE1" <-> "OE2" Residue "v GLU 16": "OE1" <-> "OE2" Residue "v GLU 45": "OE1" <-> "OE2" Residue "v GLU 83": "OE1" <-> "OE2" Residue "v GLU 103": "OE1" <-> "OE2" Residue "w GLU 115": "OE1" <-> "OE2" Residue "w GLU 185": "OE1" <-> "OE2" Residue "w GLU 197": "OE1" <-> "OE2" Residue "w GLU 238": "OE1" <-> "OE2" Residue "w GLU 248": "OE1" <-> "OE2" Residue "w GLU 267": "OE1" <-> "OE2" Residue "w GLU 303": "OE1" <-> "OE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 68181 Number of models: 1 Model: "" Number of chains: 69 Chain: "A" Number of atoms: 3330 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3330 Classifications: {'peptide': 433} Link IDs: {'PCIS': 2, 'PTRANS': 20, 'TRANS': 410} Chain: "B" Number of atoms: 1412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1412 Classifications: {'peptide': 176} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 165} Chain: "C" Number of atoms: 1248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1248 Classifications: {'peptide': 156} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 145} Chain: "E" Number of atoms: 968 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 968 Classifications: {'peptide': 115} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 108} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "F" Number of atoms: 683 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 683 Classifications: {'peptide': 86} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 4, 'TRANS': 81} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "G" Number of atoms: 693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 693 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "H" Number of atoms: 910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 910 Classifications: {'peptide': 112} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 103} Chain: "I" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 780 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 11, 'TRANS': 85} Chain breaks: 1 Chain: "J" Number of atoms: 2751 Number of conformers: 1 Conformer: "" Number of residues, atoms: 342, 2751 Classifications: {'peptide': 342} Link IDs: {'PTRANS': 22, 'TRANS': 319} Chain: "K" Number of atoms: 366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 366 Classifications: {'peptide': 43} Link IDs: {'PTRANS': 3, 'TRANS': 39} Chain: "L" Number of atoms: 1016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1016 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 6, 'TRANS': 118} Chain: "M" Number of atoms: 5296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 690, 5296 Classifications: {'peptide': 690} Link IDs: {'PTRANS': 32, 'TRANS': 657} Chain: "N" Number of atoms: 1204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1204 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 11, 'TRANS': 132} Chain: "O" Number of atoms: 1671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1671 Classifications: {'peptide': 217} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 195} Chain: "P" Number of atoms: 1738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1738 Classifications: {'peptide': 208} Link IDs: {'PTRANS': 15, 'TRANS': 192} Chain: "Q" Number of atoms: 3459 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3459 Classifications: {'peptide': 430} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 401} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'2MR:plan-2': 1} Unresolved non-hydrogen planarities: 1 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: "T" Number of atoms: 741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 741 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} 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: 1167 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1167 Classifications: {'peptide': 142} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 133} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 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': 2} 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: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 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: 4816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4816 Classifications: {'peptide': 606} Link IDs: {'PTRANS': 28, 'TRANS': 577} Chain: "m" Number of atoms: 1292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1292 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 3, 'TRANS': 171} Unresolved non-hydrogen bonds: 47 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 38 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 30 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: 1395 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1395 Classifications: {'peptide': 171} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 12, 'TRANS': 158} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "v" Number of atoms: 1028 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1028 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 25 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 26 Chain: "w" Number of atoms: 2582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2582 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 303} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "A" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 83 Unusual residues: {'FMN': 1, 'NAI': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 60 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 60 Unusual residues: {'PLX': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 49 Chain: "J" Number of atoms: 81 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 81 Unusual residues: {' UQ': 1, 'NDP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 24 Planarities with less than four sites: {' UQ:plan-2': 1, ' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 30 Chain: "M" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' MG': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "O" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 18 Unusual residues: {'UQ1': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 194 Unusual residues: {'CDL': 2} Classifications: {'undetermined': 2} Link IDs: {None: 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: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 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: "i" 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: "j" Number of atoms: 243 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 243 Unusual residues: {'PEE': 3, 'PLX': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 14 Chain: "k" 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: "l" Number of atoms: 336 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 336 Unusual residues: {'CDL': 2, 'PEE': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 17 Chain: "n" 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: "r" Number of atoms: 255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 255 Unusual residues: {'CDL': 1, 'PEE': 1, 'PLX': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} 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: "w" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2718 SG CYS A 382 49.026 50.299 173.018 1.00 28.85 S ATOM 3060 SG CYS A 425 48.361 46.740 178.577 1.00 37.46 S ATOM 2738 SG CYS A 385 45.995 45.579 172.863 1.00 22.89 S ATOM 2699 SG CYS A 379 43.566 50.518 176.718 1.00 21.27 S ATOM 3961 SG CYS B 113 38.039 65.841 137.824 1.00 24.77 S ATOM 3980 SG CYS B 116 43.110 63.596 141.719 1.00 10.54 S ATOM 4003 SG CYS B 119 44.143 66.350 136.242 1.00 2.51 S ATOM 4332 SG CYS B 162 41.710 60.431 136.833 1.00 13.43 S ATOM 4030 SG CYS B 123 50.331 69.320 131.806 1.00 0.00 S ATOM 4256 SG CYS B 152 48.524 67.491 125.804 1.00 10.18 S ATOM 4303 SG CYS B 158 46.811 63.712 130.624 1.00 23.87 S ATOM 4282 SG CYS B 155 52.714 64.085 129.372 1.00 0.00 S ATOM 5724 SG CYS C 166 55.257 67.689 121.746 1.00 17.98 S ATOM 4996 SG CYS C 72 55.798 69.191 115.413 1.00 1.72 S ATOM 4990 SG CYS C 71 61.022 67.741 118.387 1.00 13.24 S ATOM 5494 SG CYS C 136 57.392 72.861 120.659 1.00 6.92 S ATOM 14942 SG CYS M 131 42.090 63.597 153.780 1.00 4.04 S ATOM 14921 SG CYS M 128 45.901 59.170 150.800 1.00 1.77 S ATOM 14982 SG CYS M 137 47.696 62.671 156.101 1.00 4.74 S ATOM 15314 SG CYS M 179 45.825 62.648 167.033 1.00 15.45 S ATOM 15668 SG CYS M 226 42.795 65.255 162.938 1.00 23.94 S ATOM 15338 SG CYS M 182 40.275 65.134 169.035 1.00 13.92 S ATOM 15291 SG CYS M 176 40.200 59.800 165.288 1.00 5.45 S ATOM 14539 SG CYS M 78 57.408 58.094 171.360 1.00 8.96 S ATOM 14640 SG CYS M 92 55.612 60.339 173.549 1.00 13.38 S ATOM 14428 SG CYS M 64 51.374 60.260 171.283 1.00 17.98 S ATOM 14514 SG CYS M 75 52.551 58.301 168.183 1.00 16.48 S ATOM 21477 SG CYS O 135 33.499 32.148 180.486 1.00 54.31 S ATOM 21511 SG CYS O 140 33.837 28.764 181.886 1.00 61.48 S ATOM 21791 SG CYS O 176 37.908 33.949 183.243 1.00 45.17 S ATOM 21814 SG CYS O 180 38.425 30.574 184.357 1.00 54.53 S ATOM 28553 SG CYS T 86 30.865 52.234 145.409 1.00 27.87 S ATOM 28731 SG CYS T 111 31.855 55.677 146.202 1.00 24.09 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.61 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.61 Time building chain proxies: 26.36, per 1000 atoms: 0.39 Number of scatterers: 68181 At special positions: 0 Unit cell: (212.993, 226.167, 230.559, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Zn 1 29.99 Fe 28 26.01 S 482 16.00 P 46 15.00 Mg 1 11.99 O 12229 8.00 N 11244 7.00 C 44150 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=9, symmetry=0 Simple disulfide: pdb=" SG CYS F 24 " - pdb=" SG CYS F 58 " distance=2.04 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=2.04 Simple disulfide: pdb=" SG CYS d 113 " - pdb=" SG CYS d 125 " distance=2.03 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=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 20.69 Conformation dependent library (CDL) restraints added in 9.1 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES M 803 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 78 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 75 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 92 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 64 " pdb=" FES O 301 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 140 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 176 " pdb=" SF4 A 501 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb=" SF4 B 301 " pdb="FE2 SF4 B 301 " - pdb=" SG CYS B 116 " pdb="FE4 SF4 B 301 " - pdb=" SG CYS B 162 " pdb="FE1 SF4 B 301 " - pdb=" SG CYS B 113 " pdb="FE3 SF4 B 301 " - pdb=" SG CYS B 119 " pdb=" SF4 B 302 " pdb="FE2 SF4 B 302 " - pdb=" SG CYS B 152 " pdb="FE1 SF4 B 302 " - pdb=" SG CYS B 123 " pdb="FE4 SF4 B 302 " - pdb=" SG CYS B 155 " pdb="FE3 SF4 B 302 " - pdb=" SG CYS B 158 " pdb=" SF4 C 301 " pdb="FE1 SF4 C 301 " - pdb=" SG CYS C 166 " pdb="FE2 SF4 C 301 " - pdb=" SG CYS C 72 " pdb="FE4 SF4 C 301 " - pdb=" SG CYS C 136 " pdb="FE3 SF4 C 301 " - pdb=" SG CYS C 71 " pdb=" SF4 M 801 " pdb="FE3 SF4 M 801 " - pdb=" NE2 HIS M 124 " pdb="FE4 SF4 M 801 " - pdb=" SG CYS M 137 " pdb="FE2 SF4 M 801 " - pdb=" SG CYS M 128 " pdb="FE1 SF4 M 801 " - pdb=" SG CYS M 131 " pdb=" SF4 M 802 " pdb="FE4 SF4 M 802 " - pdb=" SG CYS M 176 " pdb="FE1 SF4 M 802 " - pdb=" SG CYS M 179 " pdb="FE2 SF4 M 802 " - pdb=" SG CYS M 226 " pdb="FE3 SF4 M 802 " - pdb=" SG CYS M 182 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN T 201 " pdb="ZN ZN T 201 " - pdb=" NE2 HIS T 95 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 111 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 86 " 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15532 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 354 helices and 29 sheets defined 52.8% alpha, 4.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.50 Creating SS restraints... Processing helix chain 'A' and resid 37 through 39 No H-bonds generated for 'chain 'A' and resid 37 through 39' Processing helix chain 'A' and resid 53 through 59 Processing helix chain 'A' and resid 65 through 70 Processing helix chain 'A' and resid 73 through 82 Processing helix chain 'A' and resid 95 through 102 removed outlier: 4.273A pdb=" N MET A 102 " --> pdb=" O LYS A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 133 Processing helix chain 'A' and resid 135 through 149 Processing helix chain 'A' and resid 163 through 178 Processing helix chain 'A' and resid 204 through 207 Processing helix chain 'A' and resid 209 through 216 Processing helix chain 'A' and resid 235 through 237 No H-bonds generated for 'chain 'A' and resid 235 through 237' Processing helix chain 'A' and resid 245 through 257 removed outlier: 3.548A pdb=" N SER A 251 " --> pdb=" O THR A 247 " (cutoff:3.500A) Proline residue: A 252 - end of helix Processing helix chain 'A' and resid 259 through 263 Processing helix chain 'A' and resid 296 through 303 Processing helix chain 'A' and resid 311 through 313 No H-bonds generated for 'chain 'A' and resid 311 through 313' Processing helix chain 'A' and resid 339 through 344 Processing helix chain 'A' and resid 363 through 377 Processing helix chain 'A' and resid 383 through 401 removed outlier: 4.328A pdb=" N ASP A 390 " --> pdb=" O ARG A 386 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LYS A 401 " --> pdb=" O ALA A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 419 removed outlier: 4.092A pdb=" N ASP A 410 " --> pdb=" O PRO A 406 " (cutoff:3.500A) Processing helix chain 'A' and resid 427 through 456 Proline residue: A 434 - end of helix removed outlier: 3.763A pdb=" N ARG A 443 " --> pdb=" O ILE A 439 " (cutoff:3.500A) Proline residue: A 444 - end of helix Processing helix chain 'B' and resid 50 through 62 Processing helix chain 'B' and resid 64 through 78 removed outlier: 3.619A pdb=" N PHE B 78 " --> pdb=" O LEU B 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 118 through 122 Processing helix chain 'B' and resid 157 through 161 Processing helix chain 'B' and resid 181 through 183 No H-bonds generated for 'chain 'B' and resid 181 through 183' Processing helix chain 'B' and resid 187 through 206 removed outlier: 5.772A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA B 203 " --> pdb=" O ALA B 199 " (cutoff:3.500A) Processing helix chain 'B' and resid 209 through 211 No H-bonds generated for 'chain 'B' and resid 209 through 211' Processing helix chain 'C' and resid 42 through 60 Processing helix chain 'C' and resid 71 through 79 Processing helix chain 'C' and resid 86 through 89 Processing helix chain 'C' and resid 97 through 99 No H-bonds generated for 'chain 'C' and resid 97 through 99' Processing helix chain 'C' and resid 111 through 122 Proline residue: C 115 - end of helix Processing helix chain 'C' and resid 134 through 139 Processing helix chain 'C' and resid 141 through 143 No H-bonds generated for 'chain 'C' and resid 141 through 143' Processing helix chain 'C' and resid 153 through 155 No H-bonds generated for 'chain 'C' and resid 153 through 155' Processing helix chain 'C' and resid 170 through 186 Processing helix chain 'C' and resid 189 through 195 Processing helix chain 'E' and resid 25 through 50 Proline residue: E 44 - end of helix Processing helix chain 'E' and resid 56 through 70 removed outlier: 3.540A pdb=" N PHE E 67 " --> pdb=" O VAL E 63 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ASN E 70 " --> pdb=" O MET E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 94 Processing helix chain 'E' and resid 100 through 106 removed outlier: 4.241A pdb=" N PHE E 106 " --> pdb=" O HIS E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 124 Processing helix chain 'F' and resid 28 through 39 removed outlier: 4.706A pdb=" N GLY F 32 " --> pdb=" O GLY F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 42 through 47 Processing helix chain 'F' and resid 70 through 72 No H-bonds generated for 'chain 'F' and resid 70 through 72' Processing helix chain 'F' and resid 84 through 95 Processing helix chain 'G' and resid 76 through 89 Processing helix chain 'G' and resid 112 through 126 Processing helix chain 'G' and resid 132 through 137 removed outlier: 7.222A pdb=" N LYS G 137 " --> pdb=" O ILE G 133 " (cutoff:3.500A) Processing helix chain 'G' and resid 141 through 152 Processing helix chain 'H' and resid 20 through 37 removed outlier: 3.828A pdb=" N GLN H 37 " --> pdb=" O ASP H 33 " (cutoff:3.500A) Processing helix chain 'H' and resid 43 through 60 Processing helix chain 'H' and resid 65 through 72 Processing helix chain 'H' and resid 78 through 97 Processing helix chain 'I' and resid 6 through 16 Processing helix chain 'I' and resid 20 through 22 No H-bonds generated for 'chain 'I' and resid 20 through 22' Processing helix chain 'I' and resid 54 through 56 No H-bonds generated for 'chain 'I' and resid 54 through 56' Processing helix chain 'I' and resid 60 through 62 No H-bonds generated for 'chain 'I' and resid 60 through 62' Processing helix chain 'J' and resid 38 through 40 No H-bonds generated for 'chain 'J' and resid 38 through 40' Processing helix chain 'J' and resid 64 through 76 removed outlier: 4.084A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N MET J 76 " --> pdb=" O HIS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 97 removed outlier: 3.650A pdb=" N MET J 92 " --> pdb=" O TYR J 89 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N HIS J 93 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Proline residue: J 96 - end of helix Processing helix chain 'J' and resid 113 through 120 Processing helix chain 'J' and resid 141 through 145 Processing helix chain 'J' and resid 147 through 159 Processing helix chain 'J' and resid 179 through 194 Processing helix chain 'J' and resid 214 through 222 removed outlier: 3.674A pdb=" N MET J 220 " --> pdb=" O TYR J 216 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ARG J 221 " --> pdb=" O PHE J 217 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N TRP J 222 " --> pdb=" O ALA J 218 " (cutoff:3.500A) Processing helix chain 'J' and resid 229 through 232 Processing helix chain 'J' and resid 242 through 254 Processing helix chain 'J' and resid 256 through 258 No H-bonds generated for 'chain 'J' and resid 256 through 258' Processing helix chain 'J' and resid 273 through 283 Processing helix chain 'J' and resid 295 through 307 removed outlier: 4.102A pdb=" N VAL J 307 " --> pdb=" O ARG J 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 316 through 322 Processing helix chain 'J' and resid 335 through 338 Processing helix chain 'J' and resid 345 through 348 No H-bonds generated for 'chain 'J' and resid 345 through 348' Processing helix chain 'J' and resid 350 through 356 removed outlier: 5.660A pdb=" N ARG J 355 " --> pdb=" O GLU J 351 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N HIS J 356 " --> pdb=" O VAL J 352 " (cutoff:3.500A) Processing helix chain 'J' and resid 359 through 361 No H-bonds generated for 'chain 'J' and resid 359 through 361' Processing helix chain 'J' and resid 366 through 368 No H-bonds generated for 'chain 'J' and resid 366 through 368' Processing helix chain 'K' and resid 76 through 80 Processing helix chain 'K' and resid 85 through 95 removed outlier: 4.488A pdb=" N LYS K 95 " --> pdb=" O VAL K 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 65 No H-bonds generated for 'chain 'L' and resid 62 through 65' Processing helix chain 'L' and resid 69 through 74 Processing helix chain 'L' and resid 131 through 140 Processing helix chain 'L' and resid 161 through 164 Processing helix chain 'M' and resid 49 through 56 removed outlier: 3.997A pdb=" N VAL M 56 " --> pdb=" O ALA M 52 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 122 Processing helix chain 'M' and resid 128 through 130 No H-bonds generated for 'chain 'M' and resid 128 through 130' Processing helix chain 'M' and resid 138 through 146 Processing helix chain 'M' and resid 173 through 175 No H-bonds generated for 'chain 'M' and resid 173 through 175' Processing helix chain 'M' and resid 181 through 188 Processing helix chain 'M' and resid 201 through 203 No H-bonds generated for 'chain 'M' and resid 201 through 203' Processing helix chain 'M' and resid 219 through 225 removed outlier: 3.868A pdb=" N ILE M 225 " --> pdb=" O ILE M 222 " (cutoff:3.500A) Processing helix chain 'M' and resid 242 through 244 No H-bonds generated for 'chain 'M' and resid 242 through 244' Processing helix chain 'M' and resid 288 through 297 removed outlier: 4.906A pdb=" N TYR M 294 " --> pdb=" O THR M 290 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N ASP M 295 " --> pdb=" O ARG M 291 " (cutoff:3.500A) removed outlier: 5.680A pdb=" N GLY M 296 " --> pdb=" O PHE M 292 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N LEU M 297 " --> pdb=" O ALA M 293 " (cutoff:3.500A) Processing helix chain 'M' and resid 319 through 332 Processing helix chain 'M' and resid 335 through 337 No H-bonds generated for 'chain 'M' and resid 335 through 337' Processing helix chain 'M' and resid 348 through 361 removed outlier: 3.691A pdb=" N VAL M 361 " --> pdb=" O LEU M 357 " (cutoff:3.500A) Processing helix chain 'M' and resid 382 through 385 Processing helix chain 'M' and resid 392 through 395 Processing helix chain 'M' and resid 407 through 410 No H-bonds generated for 'chain 'M' and resid 407 through 410' Processing helix chain 'M' and resid 412 through 424 Processing helix chain 'M' and resid 449 through 456 Processing helix chain 'M' and resid 461 through 467 Processing helix chain 'M' and resid 478 through 482 removed outlier: 3.521A pdb=" N GLN M 482 " --> pdb=" O SER M 479 " (cutoff:3.500A) Processing helix chain 'M' and resid 486 through 503 Processing helix chain 'M' and resid 522 through 528 Processing helix chain 'M' and resid 535 through 539 Processing helix chain 'M' and resid 557 through 559 No H-bonds generated for 'chain 'M' and resid 557 through 559' Processing helix chain 'M' and resid 619 through 630 Processing helix chain 'M' and resid 639 through 649 Processing helix chain 'M' and resid 651 through 654 removed outlier: 3.829A pdb=" N VAL M 654 " --> pdb=" O PRO M 651 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 651 through 654' Processing helix chain 'M' and resid 665 through 672 Processing helix chain 'M' and resid 691 through 695 removed outlier: 4.019A pdb=" N TYR M 695 " --> pdb=" O LYS M 692 " (cutoff:3.500A) Processing helix chain 'M' and resid 699 through 703 Processing helix chain 'M' and resid 705 through 715 Processing helix chain 'N' and resid 3 through 17 removed outlier: 3.660A pdb=" N HIS N 17 " --> pdb=" O GLN N 13 " (cutoff:3.500A) Processing helix chain 'N' and resid 20 through 30 Processing helix chain 'N' and resid 79 through 81 No H-bonds generated for 'chain 'N' and resid 79 through 81' Processing helix chain 'N' and resid 84 through 90 Processing helix chain 'O' and resid 57 through 69 removed outlier: 3.855A pdb=" N ASN O 69 " --> pdb=" O ALA O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 90 removed outlier: 4.252A pdb=" N LEU O 80 " --> pdb=" O ALA O 77 " (cutoff:3.500A) Proline residue: O 81 - end of helix Processing helix chain 'O' and resid 95 through 104 Processing helix chain 'O' and resid 109 through 118 Processing helix chain 'O' and resid 138 through 142 Processing helix chain 'O' and resid 145 through 156 Processing helix chain 'O' and resid 198 through 209 Processing helix chain 'P' and resid 52 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 4.642A pdb=" N ILE P 94 " --> pdb=" O ASP P 91 " (cutoff:3.500A) Proline residue: P 95 - end of helix Processing helix chain 'P' and resid 161 through 174 removed outlier: 3.922A pdb=" N TRP P 165 " --> pdb=" O ALA P 162 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLU P 167 " --> pdb=" O ASN P 164 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N MET P 173 " --> pdb=" O ILE P 170 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE P 174 " --> pdb=" O TRP P 171 " (cutoff:3.500A) Processing helix chain 'P' and resid 243 through 245 No H-bonds generated for 'chain 'P' and resid 243 through 245' Processing helix chain 'Q' and resid 41 through 47 removed outlier: 4.130A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.747A 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 'Q' and resid 120 through 126 Processing helix chain 'Q' and resid 134 through 139 removed outlier: 3.537A pdb=" N ARG Q 138 " --> pdb=" O PRO Q 134 " (cutoff:3.500A) Processing helix chain 'Q' and resid 144 through 159 Processing helix chain 'Q' and resid 165 through 194 Processing helix chain 'Q' and resid 198 through 218 removed outlier: 3.916A pdb=" N GLU Q 205 " --> pdb=" O PHE Q 201 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU Q 206 " --> pdb=" O TRP Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 240 through 262 removed outlier: 3.869A pdb=" N ASN Q 250 " --> pdb=" O GLU Q 246 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N SER Q 252 " --> pdb=" O SER Q 248 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N PHE Q 253 " --> pdb=" O LYS Q 249 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG Q 254 " --> pdb=" O ASN Q 250 " (cutoff:3.500A) Processing helix chain 'Q' and resid 266 through 272 Processing helix chain 'Q' and resid 280 through 285 Processing helix chain 'Q' and resid 290 through 296 removed outlier: 4.586A pdb=" N GLY Q 295 " --> pdb=" O MET Q 292 " (cutoff:3.500A) Processing helix chain 'Q' and resid 302 through 305 No H-bonds generated for 'chain 'Q' and resid 302 through 305' Processing helix chain 'Q' and resid 311 through 313 No H-bonds generated for 'chain 'Q' and resid 311 through 313' Processing helix chain 'Q' and resid 326 through 349 Processing helix chain 'Q' and resid 368 through 371 No H-bonds generated for 'chain 'Q' and resid 368 through 371' Processing helix chain 'Q' and resid 375 through 386 Processing helix chain 'Q' and resid 427 through 439 removed outlier: 3.512A pdb=" N GLY Q 434 " --> pdb=" O ALA Q 430 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU Q 435 " --> pdb=" O HIS Q 431 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 454 Processing helix chain 'Q' and resid 458 through 462 Processing helix chain 'S' and resid 2 through 31 Proline residue: S 7 - end of helix Proline residue: S 19 - end of helix removed outlier: 3.583A pdb=" N THR S 30 " --> pdb=" O HIS S 27 " (cutoff:3.500A) 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 'T' and resid 51 through 55 Processing helix chain 'T' and resid 67 through 72 Processing helix chain 'T' and resid 91 through 93 No H-bonds generated for 'chain 'T' and resid 91 through 93' 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 39 through 47 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 11 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 32 through 99 Proline residue: W 73 - end of helix removed outlier: 3.691A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) Processing helix chain 'W' and resid 130 through 138 Processing helix chain 'X' and resid 76 through 88 Processing helix chain 'X' and resid 112 through 126 Processing helix chain 'X' and resid 132 through 135 No H-bonds generated for 'chain 'X' and resid 132 through 135' 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 removed outlier: 3.649A pdb=" N LEU Y 81 " --> pdb=" O ASP Y 78 " (cutoff:3.500A) 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 38 Processing helix chain 'Z' and resid 46 through 54 removed outlier: 4.571A pdb=" N TRP Z 51 " --> pdb=" O ARG Z 47 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N ARG Z 52 " --> pdb=" O ASN Z 48 " (cutoff:3.500A) removed outlier: 4.340A 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 86 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 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 70 through 73 No H-bonds generated for 'chain 'b' and resid 70 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 58 removed outlier: 4.568A 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 82 through 124 removed outlier: 3.836A pdb=" N GLY d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N GLU d 119 " --> pdb=" O GLN d 115 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N SER d 120 " --> pdb=" O ARG d 116 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N TYR d 121 " --> pdb=" O GLU d 117 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N ARG d 122 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 6.554A 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 175 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 98 through 107 Processing helix chain 'e' and resid 115 through 132 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: 3.811A 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 43 Processing helix chain 'h' and resid 49 through 55 removed outlier: 3.805A 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: 4.101A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.885A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.887A 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: 4.095A 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: 3.610A pdb=" N HIS i 232 " --> pdb=" O LEU i 228 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N ASN i 235 " --> pdb=" O SER i 231 " (cutoff:3.500A) Processing helix chain 'i' and resid 238 through 252 Processing helix chain 'i' and resid 258 through 272 Proline residue: i 262 - end of helix Processing helix chain 'i' and resid 277 through 300 removed outlier: 4.502A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASN i 289 " --> pdb=" O THR i 285 " (cutoff:3.500A) Processing helix chain 'i' and resid 310 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 56 through 80 removed outlier: 4.072A pdb=" N LEU j 67 " --> pdb=" O LEU j 63 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLU j 68 " --> pdb=" O LEU j 64 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE j 69 " --> pdb=" O PHE j 65 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA j 70 " --> pdb=" O ASP j 66 " (cutoff:3.500A) Proline residue: j 74 - end of helix removed outlier: 5.600A pdb=" N TRP j 77 " --> pdb=" O LEU j 73 " (cutoff:3.500A) removed outlier: 4.375A 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 55 through 85 removed outlier: 4.152A pdb=" N MET k 58 " --> pdb=" O LEU k 55 " (cutoff:3.500A) Proline residue: k 60 - end of helix Processing helix chain 'l' and resid 4 through 15 removed outlier: 3.773A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU l 15 " --> pdb=" O THR l 11 " (cutoff:3.500A) Processing helix chain 'l' and resid 17 through 23 removed outlier: 4.902A pdb=" N ASN l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.372A 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: 3.959A 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: 3.943A pdb=" N GLY l 181 " --> pdb=" O ILE l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 198 through 203 Processing helix chain 'l' and resid 210 through 224 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: 3.960A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.218A 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 255 through 262 Processing helix chain 'l' and resid 264 through 269 removed outlier: 4.214A pdb=" N THR l 269 " --> pdb=" O PRO l 265 " (cutoff:3.500A) Processing helix chain 'l' and resid 271 through 294 removed outlier: 3.644A pdb=" N ILE l 293 " --> pdb=" O ALA l 289 " (cutoff:3.500A) removed outlier: 4.989A 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: 4.235A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (cutoff:3.500A) removed outlier: 4.093A 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 389 through 400 removed outlier: 4.870A pdb=" N LEU l 394 " --> pdb=" O TYR l 390 " (cutoff:3.500A) Processing helix chain 'l' and resid 406 through 431 removed outlier: 3.834A pdb=" N ALA l 420 " --> pdb=" O THR l 416 " (cutoff:3.500A) Processing helix chain 'l' and resid 448 through 471 removed outlier: 5.886A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N PHE l 466 " --> pdb=" O ILE l 462 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASN l 471 " --> pdb=" O ILE l 467 " (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: 3.890A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.380A 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: 4.353A 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 removed outlier: 3.591A pdb=" N PHE m 47 " --> pdb=" O ILE m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 50 through 74 Processing helix chain 'm' and resid 87 through 109 Processing helix chain 'm' and resid 138 through 147 removed outlier: 4.339A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N TYR m 147 " --> pdb=" O ILE m 143 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 173 Processing helix chain 'n' and resid 4 through 34 removed outlier: 6.164A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N ILE n 15 " --> pdb=" O HIS n 11 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LEU n 16 " --> pdb=" O TRP n 12 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N VAL n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) Proline residue: n 18 - end of helix removed outlier: 3.735A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 16 through 18 No H-bonds generated for 'chain 'o' and resid 16 through 18' 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: 3.706A 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 84 through 118 Proline residue: o 97 - end of helix Processing helix chain 'p' and resid 12 through 30 Processing helix chain 'p' and resid 34 through 50 Processing helix chain 'p' and resid 57 through 74 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: 4.851A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 5.107A 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 17 Proline residue: r 7 - end of helix Proline residue: r 13 - end of helix Processing helix chain 'r' and resid 23 through 42 removed outlier: 4.197A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.890A 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: 3.850A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 136 removed outlier: 4.874A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.426A 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: 3.674A pdb=" N LEU r 143 " --> pdb=" O THR r 140 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N PHE r 151 " --> pdb=" O TYR r 148 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N TYR r 152 " --> pdb=" O PHE r 149 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ALA r 155 " --> pdb=" O TYR r 152 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LEU r 158 " --> pdb=" O ALA r 155 " (cutoff:3.500A) Proline residue: r 159 - end of helix removed outlier: 4.201A 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: 4.489A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.192A 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: 3.580A pdb=" N GLY r 239 " --> pdb=" O LEU r 236 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N THR r 247 " --> pdb=" O MET r 244 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N THR r 248 " --> pdb=" O ARG r 245 " (cutoff:3.500A) Processing helix chain 'r' and resid 254 through 257 No H-bonds generated for 'chain 'r' and resid 254 through 257' Processing helix chain 'r' and resid 259 through 277 removed outlier: 3.829A pdb=" N LEU r 277 " --> pdb=" O SER r 273 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 removed outlier: 3.672A pdb=" N ILE r 286 " --> pdb=" O LEU r 282 " (cutoff:3.500A) Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.752A 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: 3.763A pdb=" N ILE r 393 " --> pdb=" O ASN r 390 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N MET r 396 " --> pdb=" O ILE r 393 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N THR r 403 " --> pdb=" O MET r 400 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLN r 415 " --> pdb=" O ILE r 412 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 449 Proline residue: r 443 - end of helix Processing helix chain 'r' and resid 451 through 454 Processing helix chain 's' and resid 2 through 32 Proline residue: s 12 - end of helix removed outlier: 3.728A 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: 4.355A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 123 removed outlier: 4.039A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 5.270A pdb=" N VAL s 144 " --> pdb=" O ILE s 140 " (cutoff:3.500A) removed outlier: 5.269A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 164 through 168 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 204 through 207 No H-bonds generated for 'chain 's' and resid 204 through 207' 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: 3.756A 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 10 through 13 Processing helix chain 'u' and resid 22 through 27 Processing helix chain 'u' and resid 29 through 35 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 10 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 82 through 123 Processing helix chain 'w' and resid 40 through 44 Processing helix chain 'w' and resid 50 through 52 No H-bonds generated for 'chain 'w' and resid 50 through 52' 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 removed outlier: 3.980A pdb=" N ARG w 175 " --> pdb=" O ALA w 172 " (cutoff:3.500A) Processing helix chain 'w' and resid 181 through 197 removed outlier: 4.281A pdb=" N CYS w 196 " --> pdb=" O LYS w 192 " (cutoff:3.500A) removed outlier: 5.658A 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: 5.521A pdb=" N LEU w 246 " --> pdb=" O LYS w 242 " (cutoff:3.500A) Proline residue: w 247 - end of helix removed outlier: 4.333A pdb=" N GLU w 251 " --> pdb=" O PRO w 247 " (cutoff:3.500A) removed outlier: 4.247A 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 removed outlier: 3.582A pdb=" N TYR w 275 " --> pdb=" O GLU w 271 " (cutoff:3.500A) Processing helix chain 'w' and resid 288 through 298 Processing helix chain 'w' and resid 301 through 309 removed outlier: 5.242A pdb=" N TYR w 307 " --> pdb=" O GLU w 303 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N THR w 308 " --> pdb=" O VAL w 304 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N THR w 309 " --> pdb=" O LEU w 305 " (cutoff:3.500A) Processing helix chain 'w' and resid 321 through 333 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 'A' and resid 239 through 244 removed outlier: 6.487A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 7.355A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.136A pdb=" N VAL A 198 " --> pdb=" O ILE A 158 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 286 through 291 Processing sheet with id= C, first strand: chain 'B' and resid 101 through 103 Processing sheet with id= D, first strand: chain 'B' and resid 128 through 134 removed outlier: 6.025A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N THR B 142 " --> pdb=" O GLU B 133 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 102 through 106 removed outlier: 6.755A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N VAL C 105 " --> pdb=" O TYR C 129 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N VAL C 131 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N ILE C 161 " --> pdb=" O SER C 132 " (cutoff:3.500A) No H-bonds generated for sheet with id= E Processing sheet with id= F, first strand: chain 'F' and resid 52 through 56 removed outlier: 6.910A pdb=" N ARG F 68 " --> pdb=" O ARG F 17 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N ILE F 19 " --> pdb=" O TRP F 66 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N TRP F 66 " --> pdb=" O ILE F 19 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N ILE F 21 " --> pdb=" O LYS F 64 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N LYS F 64 " --> pdb=" O ILE F 21 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'J' and resid 262 through 264 removed outlier: 6.511A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N ILE J 81 " --> pdb=" O VAL J 58 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'J' and resid 226 through 228 Processing sheet with id= I, first strand: chain 'L' and resid 144 through 147 Processing sheet with id= J, first strand: chain 'L' and resid 106 through 108 Processing sheet with id= K, first strand: chain 'M' and resid 32 through 36 Processing sheet with id= L, first strand: chain 'M' and resid 79 through 81 Processing sheet with id= M, first strand: chain 'M' and resid 169 through 171 Processing sheet with id= N, first strand: chain 'M' and resid 196 through 198 Processing sheet with id= O, first strand: chain 'M' and resid 246 through 251 removed outlier: 6.261A pdb=" N ARG M 266 " --> pdb=" O VAL M 270 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N VAL M 270 " --> pdb=" O ARG M 266 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'M' and resid 306 through 308 Processing sheet with id= Q, first strand: chain 'M' and resid 366 through 368 removed outlier: 8.467A pdb=" N CYS M 367 " --> pdb=" O VAL M 338 " (cutoff:3.500A) removed outlier: 6.220A pdb=" N ALA M 340 " --> pdb=" O CYS M 367 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N LEU M 584 " --> pdb=" O GLY M 570 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain 'M' and resid 513 through 516 removed outlier: 8.353A pdb=" N ASN M 514 " --> pdb=" O PRO M 472 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N VAL M 474 " --> pdb=" O ASN M 514 " (cutoff:3.500A) removed outlier: 7.355A pdb=" N LEU M 516 " --> pdb=" O VAL M 474 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N LEU M 476 " --> pdb=" O LEU M 516 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N VAL M 399 " --> pdb=" O MET M 473 " (cutoff:3.500A) removed outlier: 7.715A pdb=" N VAL M 475 " --> pdb=" O VAL M 399 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N LEU M 401 " --> pdb=" O VAL M 475 " (cutoff:3.500A) removed outlier: 7.529A pdb=" N GLY M 477 " --> pdb=" O LEU M 401 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N VAL M 403 " --> pdb=" O GLY M 477 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N LYS M 428 " --> pdb=" O ILE M 400 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N LEU M 402 " --> pdb=" O LYS M 428 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N ALA M 430 " --> pdb=" O LEU M 402 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ASP M 443 " --> pdb=" O LEU M 431 " (cutoff:3.500A) No H-bonds generated for sheet with id= R Processing sheet with id= S, first strand: chain 'M' and resid 595 through 597 Processing sheet with id= T, first strand: chain 'N' and resid 60 through 63 removed outlier: 3.533A pdb=" N GLY N 40 " --> pdb=" O TYR N 48 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N LEU N 38 " --> pdb=" O GLU N 50 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'O' and resid 169 through 174 removed outlier: 6.690A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 8.050A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 5.762A pdb=" N VAL O 134 " --> pdb=" O VAL O 174 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'P' and resid 110 through 118 removed outlier: 6.954A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N LEU P 84 " --> pdb=" O ARG P 140 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N TYR P 146 " --> pdb=" O ILE P 88 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'P' and resid 208 through 213 Processing sheet with id= X, first strand: chain 'Q' and resid 80 through 84 removed outlier: 6.377A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'Q' and resid 394 through 402 Processing sheet with id= Z, first strand: chain 'T' and resid 83 through 86 Processing sheet with id= AA, first strand: chain 'l' and resid 62 through 67 removed outlier: 6.601A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.677A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'w' and resid 84 through 86 2940 hydrogen bonds defined for protein. 8193 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: 21.68 Time building geometry restraints manager: 22.88 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.39: 27410 1.39 - 1.62: 41505 1.62 - 1.84: 876 1.84 - 2.06: 0 2.06 - 2.28: 80 Bond restraints: 69871 Sorted by residual: bond pdb=" C3D NAI A 503 " pdb=" C4D NAI A 503 " ideal model delta sigma weight residual 1.524 1.263 0.261 2.00e-02 2.50e+03 1.70e+02 bond pdb=" C1D NAI A 503 " pdb=" C2D NAI A 503 " ideal model delta sigma weight residual 1.528 1.288 0.240 2.00e-02 2.50e+03 1.44e+02 bond pdb=" C1B NAI A 503 " pdb=" O4B NAI A 503 " ideal model delta sigma weight residual 1.397 1.632 -0.235 2.00e-02 2.50e+03 1.38e+02 bond pdb=" C1B NAI A 503 " pdb=" C2B NAI A 503 " ideal model delta sigma weight residual 1.528 1.299 0.229 2.00e-02 2.50e+03 1.31e+02 bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.298 0.226 2.00e-02 2.50e+03 1.27e+02 ... (remaining 69866 not shown) Histogram of bond angle deviations from ideal: 73.56 - 85.97: 76 85.97 - 98.39: 9 98.39 - 110.80: 24685 110.80 - 123.22: 66745 123.22 - 135.63: 2944 Bond angle restraints: 94459 Sorted by residual: angle pdb=" PA NDP J 401 " pdb=" O3 NDP J 401 " pdb=" PN NDP J 401 " ideal model delta sigma weight residual 107.74 124.46 -16.72 1.95e+00 2.62e-01 7.33e+01 angle pdb=" C11 CDL l 703 " pdb=" CA5 CDL l 703 " pdb=" OA6 CDL l 703 " ideal model delta sigma weight residual 111.33 121.15 -9.82 1.32e+00 5.72e-01 5.52e+01 angle pdb=" C11 CDL l 702 " pdb=" CA5 CDL l 702 " pdb=" OA6 CDL l 702 " ideal model delta sigma weight residual 111.33 121.09 -9.76 1.32e+00 5.72e-01 5.45e+01 angle pdb=" C51 CDL V 201 " pdb=" CB5 CDL V 201 " pdb=" OB6 CDL V 201 " ideal model delta sigma weight residual 111.33 120.97 -9.64 1.32e+00 5.72e-01 5.32e+01 angle pdb=" N LYS L 73 " pdb=" CA LYS L 73 " pdb=" C LYS L 73 " ideal model delta sigma weight residual 111.36 118.97 -7.61 1.09e+00 8.42e-01 4.87e+01 ... (remaining 94454 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.39: 40314 35.39 - 70.77: 2072 70.77 - 106.16: 152 106.16 - 141.55: 15 141.55 - 176.94: 15 Dihedral angle restraints: 42568 sinusoidal: 18473 harmonic: 24095 Sorted by residual: dihedral pdb=" C10 FMN A 502 " pdb=" C1' FMN A 502 " pdb=" N10 FMN A 502 " pdb=" C2' FMN A 502 " ideal model delta sinusoidal sigma weight residual -102.41 74.53 -176.94 1 2.00e+01 2.50e-03 4.80e+01 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 89.13 -149.13 1 2.00e+01 2.50e-03 4.46e+01 dihedral pdb=" CA ARG c 114 " pdb=" C ARG c 114 " pdb=" N ASN c 115 " pdb=" CA ASN c 115 " ideal model delta harmonic sigma weight residual 180.00 151.69 28.31 0 5.00e+00 4.00e-02 3.21e+01 ... (remaining 42565 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.067: 9006 0.067 - 0.135: 1119 0.135 - 0.202: 49 0.202 - 0.270: 12 0.270 - 0.337: 5 Chirality restraints: 10191 Sorted by residual: chirality pdb=" C3B NDP J 401 " pdb=" C2B NDP J 401 " pdb=" C4B NDP J 401 " pdb=" O3B NDP J 401 " both_signs ideal model delta sigma weight residual False -2.75 -2.41 -0.34 2.00e-01 2.50e+01 2.84e+00 chirality pdb=" CA THR F 88 " pdb=" N THR F 88 " pdb=" C THR F 88 " pdb=" CB THR F 88 " both_signs ideal model delta sigma weight residual False 2.53 2.23 0.29 2.00e-01 2.50e+01 2.15e+00 chirality pdb=" CA LYS L 73 " pdb=" N LYS L 73 " pdb=" C LYS L 73 " pdb=" CB LYS L 73 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.07e+00 ... (remaining 10188 not shown) Planarity restraints: 11771 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C10 UQ1 Q 501 " -0.374 2.00e-02 2.50e+03 3.32e-01 1.38e+03 pdb=" C11 UQ1 Q 501 " -0.002 2.00e-02 2.50e+03 pdb=" C7 UQ1 Q 501 " -0.368 2.00e-02 2.50e+03 pdb=" C8 UQ1 Q 501 " 0.368 2.00e-02 2.50e+03 pdb=" C9 UQ1 Q 501 " 0.376 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C17 UQ s 402 " 0.264 2.00e-02 2.50e+03 2.65e-01 8.77e+02 pdb=" C18 UQ s 402 " -0.224 2.00e-02 2.50e+03 pdb=" C19 UQ s 402 " -0.367 2.00e-02 2.50e+03 pdb=" C20 UQ s 402 " 0.016 2.00e-02 2.50e+03 pdb=" C21 UQ s 402 " 0.310 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 UQ s 402 " -0.063 2.00e-02 2.50e+03 2.51e-01 7.91e+02 pdb=" C11 UQ s 402 " 0.109 2.00e-02 2.50e+03 pdb=" C7 UQ s 402 " -0.228 2.00e-02 2.50e+03 pdb=" C8 UQ s 402 " 0.431 2.00e-02 2.50e+03 pdb=" C9 UQ s 402 " -0.250 2.00e-02 2.50e+03 ... (remaining 11768 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 1586 2.70 - 3.25: 65237 3.25 - 3.80: 109878 3.80 - 4.35: 150763 4.35 - 4.90: 246923 Nonbonded interactions: 574387 Sorted by model distance: nonbonded pdb=" N GLU w 267 " pdb=" OE1 GLU w 267 " model vdw 2.145 2.520 nonbonded pdb=" N GLU c 179 " pdb=" OE1 GLU c 179 " model vdw 2.193 2.520 nonbonded pdb=" OE2 GLU Q 208 " pdb=" NH2 ARG Q 221 " model vdw 2.195 2.520 nonbonded pdb=" OD1 ASN L 123 " pdb=" NH2 ARG M 246 " model vdw 2.197 2.520 nonbonded pdb=" O GLY w 320 " pdb=" OG SER w 324 " model vdw 2.202 2.440 ... (remaining 574382 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'G' and (resid 69 through 95 or (resid 96 and (name N or name CA or name \ C or name O or name CB )) or resid 97 through 156 or resid 201)) selection = (chain 'X' and (resid 69 through 149 or (resid 150 through 153 and (name N or na \ me CA or name C or name O or name CB )) or resid 154 through 156 or resid 201)) } 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=0.61 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.550 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: 0.050 Extract box with map and model: 8.330 Check model and map are aligned: 0.740 Set scattering table: 0.470 Process input model: 156.050 Find NCS groups from input model: 2.190 Set up NCS constraints: 0.270 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: 0.020 Load rotamer database and sin/cos tables:11.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 181.390 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8649 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 0.318 69871 Z= 0.495 Angle : 0.844 17.361 94459 Z= 0.429 Chirality : 0.044 0.337 10191 Planarity : 0.009 0.332 11771 Dihedral : 19.388 176.937 27009 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 8.36 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.82 % Favored : 96.11 % Rotamer: Outliers : 1.89 % Allowed : 21.49 % Favored : 76.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.09), residues: 8173 helix: 1.51 (0.08), residues: 4279 sheet: 0.18 (0.25), residues: 406 loop : -0.70 (0.10), residues: 3488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP a 110 HIS 0.009 0.001 HIS J 37 PHE 0.036 0.001 PHE i 292 TYR 0.022 0.001 TYR J 180 ARG 0.014 0.000 ARG g 51 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1164 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1029 time to evaluate : 5.879 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 110 THR cc_start: 0.8654 (m) cc_final: 0.8366 (p) REVERT: a 148 GLU cc_start: 0.8426 (OUTLIER) cc_final: 0.7709 (mp0) REVERT: e 83 ASP cc_start: 0.9067 (OUTLIER) cc_final: 0.8621 (t0) REVERT: g 51 ARG cc_start: 0.8577 (mmt180) cc_final: 0.8354 (mmp-170) REVERT: l 470 ASN cc_start: 0.8028 (m-40) cc_final: 0.7743 (m110) REVERT: s 24 GLU cc_start: 0.8824 (OUTLIER) cc_final: 0.8307 (tp30) outliers start: 135 outliers final: 101 residues processed: 1137 average time/residue: 1.5313 time to fit residues: 2252.4351 Evaluate side-chains 1116 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 1012 time to evaluate : 5.692 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 SER Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 106 SER Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 288 VAL Chi-restraints excluded: chain A residue 314 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain F residue 27 SER Chi-restraints excluded: chain F residue 90 THR Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain I residue 29 GLN Chi-restraints excluded: chain I residue 90 THR Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain J residue 322 VAL Chi-restraints excluded: chain J residue 324 MET Chi-restraints excluded: chain J residue 367 GLU Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain M residue 187 SER Chi-restraints excluded: chain M residue 249 GLU Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 398 ASP Chi-restraints excluded: chain M residue 421 SER Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 494 SER Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 697 THR Chi-restraints excluded: chain N residue 4 VAL Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 272 THR Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 345 SER Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 39 THR Chi-restraints excluded: chain T residue 104 LYS Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 27 SER Chi-restraints excluded: chain V residue 60 THR Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 34 SER Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain W residue 109 SER Chi-restraints excluded: chain Y residue 77 SER Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain b residue 79 VAL Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 58 LYS Chi-restraints excluded: chain d residue 120 SER Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain h residue 91 LYS Chi-restraints excluded: chain i residue 62 THR Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 229 SER Chi-restraints excluded: chain i residue 271 THR Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 73 THR Chi-restraints excluded: chain l residue 185 SER Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 343 SER Chi-restraints excluded: chain l residue 426 ILE Chi-restraints excluded: chain l residue 559 GLU Chi-restraints excluded: chain m residue 72 THR Chi-restraints excluded: chain m residue 102 CYS Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain p residue 13 GLN Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain r residue 440 HIS Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 35 LYS Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 139 THR Chi-restraints excluded: chain s residue 246 SER Chi-restraints excluded: chain s residue 300 LEU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 63 ASP Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 347 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 679 optimal weight: 7.9990 chunk 610 optimal weight: 0.9980 chunk 338 optimal weight: 3.9990 chunk 208 optimal weight: 0.9990 chunk 411 optimal weight: 10.0000 chunk 325 optimal weight: 4.9990 chunk 630 optimal weight: 0.9980 chunk 244 optimal weight: 10.0000 chunk 383 optimal weight: 8.9990 chunk 469 optimal weight: 5.9990 chunk 731 optimal weight: 5.9990 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 456 GLN F 86 GLN F 93 ASN G 103 HIS H 37 GLN H 110 ASN J 376 ASN ** K 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 540 ASN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 144 ASN P 51 ASN P 63 GLN ** P 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 247 GLN V 134 GLN b 67 HIS d 131 GLN e 132 ASN f 61 GLN f 73 ASN h 25 GLN h 45 HIS i 197 ASN l 72 GLN o 50 GLN p 141 GLN r 139 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8667 moved from start: 0.0550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 69871 Z= 0.266 Angle : 0.583 10.717 94459 Z= 0.293 Chirality : 0.043 0.202 10191 Planarity : 0.005 0.073 11771 Dihedral : 15.272 176.459 10979 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 6.30 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.11 % Favored : 95.82 % Rotamer: Outliers : 4.02 % Allowed : 18.94 % Favored : 77.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.79 (0.09), residues: 8173 helix: 1.52 (0.08), residues: 4290 sheet: 0.14 (0.25), residues: 424 loop : -0.67 (0.10), residues: 3459 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP u 86 HIS 0.009 0.001 HIS J 37 PHE 0.035 0.002 PHE i 292 TYR 0.026 0.002 TYR l 587 ARG 0.007 0.000 ARG S 52 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1334 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1046 time to evaluate : 6.251 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 97 LEU cc_start: 0.8438 (OUTLIER) cc_final: 0.7954 (tt) REVERT: A 451 GLN cc_start: 0.8106 (OUTLIER) cc_final: 0.7471 (tm-30) REVERT: C 126 GLU cc_start: 0.8856 (OUTLIER) cc_final: 0.8589 (mt-10) REVERT: E 29 LYS cc_start: 0.8662 (OUTLIER) cc_final: 0.8266 (mttp) REVERT: E 87 LYS cc_start: 0.8945 (OUTLIER) cc_final: 0.8623 (mtmp) REVERT: E 110 THR cc_start: 0.8608 (m) cc_final: 0.8367 (p) REVERT: F 89 ARG cc_start: 0.6350 (mtm110) cc_final: 0.5878 (mtm110) REVERT: F 91 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7836 (mm) REVERT: J 303 ARG cc_start: 0.7638 (OUTLIER) cc_final: 0.7323 (ttp-110) REVERT: L 86 ASN cc_start: 0.9045 (OUTLIER) cc_final: 0.8475 (t0) REVERT: M 158 ARG cc_start: 0.9119 (OUTLIER) cc_final: 0.8118 (ptp90) REVERT: M 494 SER cc_start: 0.9026 (t) cc_final: 0.8659 (m) REVERT: N 8 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.6756 (mpt180) REVERT: P 128 ILE cc_start: 0.9475 (OUTLIER) cc_final: 0.8858 (mm) REVERT: Q 443 MET cc_start: 0.8574 (mtm) cc_final: 0.8097 (mtt) REVERT: T 87 ASP cc_start: 0.9113 (p0) cc_final: 0.8846 (p0) REVERT: U 16 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.7358 (mt-10) REVERT: U 79 GLU cc_start: 0.8324 (OUTLIER) cc_final: 0.7941 (mm-30) REVERT: W 121 MET cc_start: 0.7584 (OUTLIER) cc_final: 0.7031 (ttm) REVERT: X 129 GLU cc_start: 0.8498 (OUTLIER) cc_final: 0.8287 (tt0) REVERT: Z 34 GLU cc_start: 0.7797 (mt-10) cc_final: 0.7380 (tt0) REVERT: a 111 GLU cc_start: 0.8599 (OUTLIER) cc_final: 0.8083 (mt-10) REVERT: c 146 VAL cc_start: 0.8894 (t) cc_final: 0.8574 (p) REVERT: d 43 ARG cc_start: 0.8065 (tmt170) cc_final: 0.7486 (tmm160) REVERT: d 130 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7745 (tt0) REVERT: e 72 ASP cc_start: 0.8628 (OUTLIER) cc_final: 0.8193 (p0) REVERT: e 78 LYS cc_start: 0.8129 (OUTLIER) cc_final: 0.7794 (pttm) REVERT: e 83 ASP cc_start: 0.8990 (OUTLIER) cc_final: 0.8341 (OUTLIER) REVERT: e 113 ARG cc_start: 0.8259 (OUTLIER) cc_final: 0.6980 (mtm-85) REVERT: i 318 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7515 (mm-30) REVERT: i 321 LYS cc_start: 0.7704 (OUTLIER) cc_final: 0.7182 (tppt) REVERT: i 322 GLN cc_start: 0.7593 (pm20) cc_final: 0.6630 (tt0) REVERT: j 44 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7216 (ttt) REVERT: j 51 PHE cc_start: 0.8777 (t80) cc_final: 0.8438 (t80) REVERT: j 98 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8650 (mt) REVERT: k 34 GLU cc_start: 0.8833 (OUTLIER) cc_final: 0.8600 (mp0) REVERT: l 470 ASN cc_start: 0.8168 (m-40) cc_final: 0.7947 (m-40) REVERT: l 525 MET cc_start: 0.8482 (OUTLIER) cc_final: 0.8143 (mtp) REVERT: m 65 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.8874 (tt) REVERT: o 5 LYS cc_start: 0.8231 (OUTLIER) cc_final: 0.7794 (tttm) REVERT: r 1 MET cc_start: 0.7986 (ptp) cc_final: 0.7021 (ttt) REVERT: r 114 GLU cc_start: 0.8822 (OUTLIER) cc_final: 0.8410 (tt0) REVERT: r 141 GLU cc_start: 0.8604 (OUTLIER) cc_final: 0.8310 (mp0) REVERT: s 184 MET cc_start: 0.9208 (OUTLIER) cc_final: 0.8984 (mtt) REVERT: s 202 GLU cc_start: 0.8412 (OUTLIER) cc_final: 0.7912 (mm-30) REVERT: s 206 GLU cc_start: 0.8520 (OUTLIER) cc_final: 0.8108 (mt-10) REVERT: s 286 MET cc_start: 0.9579 (OUTLIER) cc_final: 0.9266 (ttp) REVERT: s 288 LEU cc_start: 0.9455 (OUTLIER) cc_final: 0.9146 (tp) REVERT: u 6 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.7060 (tp30) REVERT: u 98 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.7817 (ptm160) REVERT: w 159 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8421 (mp) outliers start: 288 outliers final: 108 residues processed: 1216 average time/residue: 1.5318 time to fit residues: 2413.5987 Evaluate side-chains 1160 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1014 time to evaluate : 5.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 ASP Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 113 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain E residue 29 LYS Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain E residue 111 GLU Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 29 GLN Chi-restraints excluded: chain I residue 90 THR Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 303 ARG Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 92 GLU Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 249 GLU Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 455 ILE Chi-restraints excluded: chain M residue 478 SER Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 220 SER Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 107 LYS Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 52 ASN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 121 MET Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain a residue 111 GLU Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 116 VAL Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain d residue 130 GLU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 78 LYS Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 124 ARG Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 299 SER Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 321 LYS Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 9 ILE Chi-restraints excluded: chain k residue 34 GLU Chi-restraints excluded: chain l residue 185 SER Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 327 LEU Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 366 MET Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 476 THR Chi-restraints excluded: chain l residue 496 MET Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 544 MET Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 94 VAL Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 169 MET Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 57 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 87 SER Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 113 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 141 GLU Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 183 SER Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 414 THR Chi-restraints excluded: chain s residue 21 THR Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 115 SER Chi-restraints excluded: chain s residue 184 MET Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 206 GLU Chi-restraints excluded: chain s residue 286 MET Chi-restraints excluded: chain s residue 288 LEU Chi-restraints excluded: chain u residue 6 GLU Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 181 LYS Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 347 VAL Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 406 optimal weight: 0.5980 chunk 226 optimal weight: 10.0000 chunk 608 optimal weight: 1.9990 chunk 497 optimal weight: 10.0000 chunk 201 optimal weight: 5.9990 chunk 732 optimal weight: 3.9990 chunk 791 optimal weight: 8.9990 chunk 652 optimal weight: 7.9990 chunk 726 optimal weight: 3.9990 chunk 249 optimal weight: 0.2980 chunk 587 optimal weight: 0.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 284 HIS F 93 ASN G 103 HIS I 9 GLN ** K 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 90 ASN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 144 ASN P 63 GLN ** P 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 247 GLN V 134 GLN b 13 GLN f 61 GLN f 73 ASN h 25 GLN i 197 ASN l 56 HIS ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 GLN r 51 ASN r 81 GLN r 139 GLN v 54 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8650 moved from start: 0.0811 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 69871 Z= 0.197 Angle : 0.537 10.679 94459 Z= 0.271 Chirality : 0.041 0.194 10191 Planarity : 0.005 0.062 11771 Dihedral : 14.269 179.915 10865 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.77 % Favored : 96.16 % Rotamer: Outliers : 3.66 % Allowed : 19.99 % Favored : 76.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.93 (0.09), residues: 8173 helix: 1.64 (0.08), residues: 4292 sheet: 0.18 (0.25), residues: 408 loop : -0.62 (0.10), residues: 3473 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP u 86 HIS 0.008 0.001 HIS K 78 PHE 0.032 0.001 PHE i 292 TYR 0.022 0.001 TYR l 587 ARG 0.008 0.000 ARG I 103 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1329 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1067 time to evaluate : 5.858 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 37 ASP cc_start: 0.6951 (OUTLIER) cc_final: 0.6616 (m-30) REVERT: A 97 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8123 (tt) REVERT: A 359 ARG cc_start: 0.7691 (OUTLIER) cc_final: 0.6797 (mtp-110) REVERT: A 448 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7672 (tm-30) REVERT: A 451 GLN cc_start: 0.8116 (OUTLIER) cc_final: 0.7463 (tm-30) REVERT: B 44 ARG cc_start: 0.7464 (mmt90) cc_final: 0.7161 (mtt-85) REVERT: E 87 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8647 (mtmp) REVERT: E 110 THR cc_start: 0.8602 (m) cc_final: 0.8368 (p) REVERT: F 89 ARG cc_start: 0.6382 (mtm110) cc_final: 0.5946 (mtm110) REVERT: F 91 LEU cc_start: 0.8297 (OUTLIER) cc_final: 0.8077 (mm) REVERT: G 94 ASP cc_start: 0.5511 (OUTLIER) cc_final: 0.5278 (t0) REVERT: J 179 ARG cc_start: 0.7694 (ttp-110) cc_final: 0.7338 (ttp-170) REVERT: J 303 ARG cc_start: 0.7615 (OUTLIER) cc_final: 0.7296 (ttp-110) REVERT: L 86 ASN cc_start: 0.9013 (OUTLIER) cc_final: 0.8465 (t0) REVERT: M 494 SER cc_start: 0.8994 (t) cc_final: 0.8650 (m) REVERT: N 12 GLN cc_start: 0.7147 (mm-40) cc_final: 0.6781 (tp-100) REVERT: N 67 GLU cc_start: 0.8030 (mm-30) cc_final: 0.7782 (tm-30) REVERT: P 44 ARG cc_start: 0.6768 (ttp-110) cc_final: 0.6459 (tpp-160) REVERT: P 79 SER cc_start: 0.9312 (p) cc_final: 0.8753 (m) REVERT: P 128 ILE cc_start: 0.9470 (OUTLIER) cc_final: 0.8843 (mm) REVERT: Q 443 MET cc_start: 0.8521 (mtm) cc_final: 0.8046 (mtt) REVERT: Q 455 ASP cc_start: 0.8466 (t0) cc_final: 0.8135 (t0) REVERT: T 87 ASP cc_start: 0.9045 (p0) cc_final: 0.8795 (p0) REVERT: U 16 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7354 (mt-10) REVERT: U 79 GLU cc_start: 0.8310 (OUTLIER) cc_final: 0.7989 (mm-30) REVERT: X 120 MET cc_start: 0.8782 (mtm) cc_final: 0.8564 (mtp) REVERT: X 125 GLU cc_start: 0.8054 (tp30) cc_final: 0.7767 (tp30) REVERT: X 129 GLU cc_start: 0.8489 (OUTLIER) cc_final: 0.8284 (tt0) REVERT: Z 20 LYS cc_start: 0.8588 (OUTLIER) cc_final: 0.8103 (mtmt) REVERT: Z 34 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7362 (tt0) REVERT: Z 68 LEU cc_start: 0.8879 (OUTLIER) cc_final: 0.8557 (mt) REVERT: a 111 GLU cc_start: 0.8593 (OUTLIER) cc_final: 0.8081 (mt-10) REVERT: a 148 GLU cc_start: 0.8490 (OUTLIER) cc_final: 0.7873 (mp0) REVERT: c 146 VAL cc_start: 0.8896 (t) cc_final: 0.8573 (p) REVERT: d 43 ARG cc_start: 0.7990 (tmt170) cc_final: 0.7482 (tmm160) REVERT: d 130 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7732 (tt0) REVERT: e 72 ASP cc_start: 0.8549 (OUTLIER) cc_final: 0.8141 (p0) REVERT: e 83 ASP cc_start: 0.8924 (OUTLIER) cc_final: 0.8303 (t0) REVERT: e 113 ARG cc_start: 0.8261 (OUTLIER) cc_final: 0.6962 (mtm-85) REVERT: e 136 LEU cc_start: 0.8723 (mm) cc_final: 0.8408 (mt) REVERT: f 68 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7708 (tm-30) REVERT: h 32 ARG cc_start: 0.8760 (ttp-170) cc_final: 0.8526 (ttp80) REVERT: h 89 GLU cc_start: 0.6205 (OUTLIER) cc_final: 0.5975 (tm-30) REVERT: i 149 ILE cc_start: 0.8173 (OUTLIER) cc_final: 0.7619 (mp) REVERT: i 318 GLU cc_start: 0.7754 (OUTLIER) cc_final: 0.7513 (mm-30) REVERT: j 44 MET cc_start: 0.8340 (OUTLIER) cc_final: 0.7081 (tmt) REVERT: j 98 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8636 (mt) REVERT: l 340 PHE cc_start: 0.9384 (OUTLIER) cc_final: 0.9015 (m-80) REVERT: l 470 ASN cc_start: 0.8166 (m-40) cc_final: 0.7918 (m-40) REVERT: l 488 MET cc_start: 0.8096 (OUTLIER) cc_final: 0.7857 (mtp) REVERT: l 525 MET cc_start: 0.8463 (OUTLIER) cc_final: 0.8123 (mtp) REVERT: m 65 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.8894 (tt) REVERT: n 30 ARG cc_start: 0.8121 (tpt-90) cc_final: 0.7800 (mmt-90) REVERT: o 5 LYS cc_start: 0.8238 (OUTLIER) cc_final: 0.7799 (tttm) REVERT: o 114 LYS cc_start: 0.8114 (tppt) cc_final: 0.7527 (tttm) REVERT: p 62 GLN cc_start: 0.8080 (OUTLIER) cc_final: 0.7386 (mp10) REVERT: p 106 ASP cc_start: 0.8544 (m-30) cc_final: 0.8341 (m-30) REVERT: r 1 MET cc_start: 0.8119 (ptp) cc_final: 0.7009 (ttt) REVERT: r 114 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.8415 (tt0) REVERT: r 123 GLU cc_start: 0.8975 (OUTLIER) cc_final: 0.8603 (mp0) REVERT: s 202 GLU cc_start: 0.8298 (OUTLIER) cc_final: 0.7814 (mm-30) REVERT: s 206 GLU cc_start: 0.8593 (OUTLIER) cc_final: 0.8195 (mt-10) REVERT: s 286 MET cc_start: 0.9568 (OUTLIER) cc_final: 0.9255 (ttp) REVERT: s 288 LEU cc_start: 0.9416 (OUTLIER) cc_final: 0.9210 (tp) REVERT: u 98 ARG cc_start: 0.8713 (OUTLIER) cc_final: 0.7804 (ptm160) REVERT: w 159 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8425 (mp) REVERT: w 181 LYS cc_start: 0.8489 (OUTLIER) cc_final: 0.7933 (tttm) outliers start: 262 outliers final: 106 residues processed: 1212 average time/residue: 1.5309 time to fit residues: 2405.3570 Evaluate side-chains 1163 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 1015 time to evaluate : 5.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 ASP Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 113 LEU Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 331 VAL Chi-restraints excluded: chain A residue 359 ARG Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 165 ASP Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain E residue 111 GLU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 94 ASP Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 303 ARG Chi-restraints excluded: chain J residue 304 LEU Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain J residue 367 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 92 GLU Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 455 ILE Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain O residue 220 SER Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 52 ASN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 51 MET Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain X residue 129 GLU Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 111 GLU Chi-restraints excluded: chain a residue 123 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 79 VAL Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain b residue 116 VAL Chi-restraints excluded: chain c residue 115 ASN Chi-restraints excluded: chain d residue 9 VAL Chi-restraints excluded: chain d residue 130 GLU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain h residue 89 GLU Chi-restraints excluded: chain i residue 62 THR Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 197 ASN Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 98 LEU Chi-restraints excluded: chain k residue 43 MET Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 327 LEU Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 426 ILE Chi-restraints excluded: chain l residue 476 THR Chi-restraints excluded: chain l residue 488 MET Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 544 MET Chi-restraints excluded: chain l residue 596 MET Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 94 VAL Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 62 GLN Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 123 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain r residue 414 THR Chi-restraints excluded: chain r residue 440 HIS Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 206 GLU Chi-restraints excluded: chain s residue 286 MET Chi-restraints excluded: chain s residue 288 LEU Chi-restraints excluded: chain s residue 300 LEU Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain u residue 115 LEU Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 181 LYS Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 347 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 723 optimal weight: 4.9990 chunk 550 optimal weight: 10.0000 chunk 380 optimal weight: 6.9990 chunk 81 optimal weight: 4.9990 chunk 349 optimal weight: 5.9990 chunk 491 optimal weight: 4.9990 chunk 734 optimal weight: 8.9990 chunk 778 optimal weight: 5.9990 chunk 383 optimal weight: 5.9990 chunk 696 optimal weight: 8.9990 chunk 209 optimal weight: 9.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 93 ASN H 76 GLN I 9 GLN ** K 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 GLN ** P 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN b 13 GLN f 61 GLN h 25 GLN i 197 ASN ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 321 GLN p 14 GLN p 66 GLN p 141 GLN r 51 ASN v 54 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8728 moved from start: 0.1304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.082 69871 Z= 0.520 Angle : 0.716 11.281 94459 Z= 0.361 Chirality : 0.050 0.221 10191 Planarity : 0.006 0.063 11771 Dihedral : 14.508 179.737 10849 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.62 % Favored : 95.30 % Rotamer: Outliers : 5.11 % Allowed : 19.25 % Favored : 75.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.32 (0.09), residues: 8173 helix: 1.13 (0.08), residues: 4303 sheet: -0.15 (0.25), residues: 428 loop : -0.88 (0.10), residues: 3442 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP N 61 HIS 0.012 0.002 HIS J 37 PHE 0.036 0.003 PHE i 292 TYR 0.037 0.002 TYR l 587 ARG 0.011 0.001 ARG Q 228 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1385 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 1019 time to evaluate : 6.001 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 97 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8147 (tt) REVERT: A 359 ARG cc_start: 0.7769 (OUTLIER) cc_final: 0.6827 (mtp-110) REVERT: A 448 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7629 (tm-30) REVERT: A 451 GLN cc_start: 0.8195 (OUTLIER) cc_final: 0.7471 (tm-30) REVERT: B 68 ARG cc_start: 0.8624 (mtp85) cc_final: 0.8330 (mtp85) REVERT: C 126 GLU cc_start: 0.8983 (OUTLIER) cc_final: 0.8742 (mt-10) REVERT: C 195 ARG cc_start: 0.8070 (mmt90) cc_final: 0.7622 (mtt-85) REVERT: E 29 LYS cc_start: 0.8793 (OUTLIER) cc_final: 0.8439 (mttp) REVERT: E 87 LYS cc_start: 0.8930 (OUTLIER) cc_final: 0.8615 (mtmp) REVERT: E 110 THR cc_start: 0.8754 (m) cc_final: 0.8530 (p) REVERT: F 91 LEU cc_start: 0.8437 (OUTLIER) cc_final: 0.8176 (mm) REVERT: G 107 ASP cc_start: 0.7904 (m-30) cc_final: 0.7654 (m-30) REVERT: H 76 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7853 (tp40) REVERT: I 103 ARG cc_start: 0.8121 (ttp80) cc_final: 0.7906 (tmm-80) REVERT: J 179 ARG cc_start: 0.7813 (ttp-110) cc_final: 0.7482 (ttp-170) REVERT: J 299 ARG cc_start: 0.7544 (OUTLIER) cc_final: 0.7142 (mtp85) REVERT: J 303 ARG cc_start: 0.7744 (OUTLIER) cc_final: 0.7457 (ttp-110) REVERT: L 86 ASN cc_start: 0.9094 (OUTLIER) cc_final: 0.8487 (t0) REVERT: L 148 GLU cc_start: 0.8703 (OUTLIER) cc_final: 0.8246 (mt-10) REVERT: M 494 SER cc_start: 0.9061 (t) cc_final: 0.8744 (m) REVERT: M 509 ASP cc_start: 0.6015 (p0) cc_final: 0.5589 (p0) REVERT: M 632 MET cc_start: 0.8294 (OUTLIER) cc_final: 0.7967 (mtt) REVERT: N 8 ARG cc_start: 0.7762 (OUTLIER) cc_final: 0.7187 (mpt180) REVERT: N 12 GLN cc_start: 0.7300 (mm-40) cc_final: 0.6905 (tp-100) REVERT: N 67 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7796 (tm-30) REVERT: O 42 ARG cc_start: 0.7978 (OUTLIER) cc_final: 0.7452 (mtm110) REVERT: P 128 ILE cc_start: 0.9515 (OUTLIER) cc_final: 0.8938 (mm) REVERT: Q 443 MET cc_start: 0.8629 (mtm) cc_final: 0.8135 (mtt) REVERT: Q 455 ASP cc_start: 0.8606 (t0) cc_final: 0.8378 (t0) REVERT: T 122 HIS cc_start: 0.6074 (OUTLIER) cc_final: 0.5055 (p90) REVERT: U 9 LEU cc_start: 0.8320 (OUTLIER) cc_final: 0.8097 (tp) REVERT: U 16 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7377 (mt-10) REVERT: U 77 SER cc_start: 0.8351 (OUTLIER) cc_final: 0.8079 (p) REVERT: U 79 GLU cc_start: 0.8380 (OUTLIER) cc_final: 0.8113 (mm-30) REVERT: V 106 ARG cc_start: 0.7071 (mmm160) cc_final: 0.6201 (mmp80) REVERT: X 125 GLU cc_start: 0.8234 (tp30) cc_final: 0.7884 (tp30) REVERT: Z 20 LYS cc_start: 0.8608 (OUTLIER) cc_final: 0.8387 (mtmt) REVERT: Z 34 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7311 (tt0) REVERT: Z 68 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8545 (mt) REVERT: a 108 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7662 (mt-10) REVERT: a 111 GLU cc_start: 0.8655 (OUTLIER) cc_final: 0.8048 (mt-10) REVERT: a 148 GLU cc_start: 0.8545 (OUTLIER) cc_final: 0.7788 (mp0) REVERT: b 82 ILE cc_start: 0.8946 (mm) cc_final: 0.8718 (mm) REVERT: b 93 LYS cc_start: 0.8563 (OUTLIER) cc_final: 0.7834 (mtmt) REVERT: c 146 VAL cc_start: 0.8954 (t) cc_final: 0.8690 (p) REVERT: d 43 ARG cc_start: 0.8144 (tmt170) cc_final: 0.7783 (ttt-90) REVERT: d 73 ASP cc_start: 0.8447 (OUTLIER) cc_final: 0.8017 (m-30) REVERT: d 130 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7790 (tt0) REVERT: d 154 LYS cc_start: 0.9177 (OUTLIER) cc_final: 0.8634 (mttt) REVERT: e 72 ASP cc_start: 0.8723 (OUTLIER) cc_final: 0.8225 (p0) REVERT: e 83 ASP cc_start: 0.9085 (OUTLIER) cc_final: 0.8508 (OUTLIER) REVERT: e 136 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8400 (mt) REVERT: f 63 LYS cc_start: 0.8819 (OUTLIER) cc_final: 0.8174 (ttmt) REVERT: f 68 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7750 (tm-30) REVERT: h 32 ARG cc_start: 0.8827 (ttp-170) cc_final: 0.8552 (ttp80) REVERT: h 89 GLU cc_start: 0.6536 (OUTLIER) cc_final: 0.6158 (tm-30) REVERT: i 117 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.7939 (mp0) REVERT: i 200 MET cc_start: 0.9498 (OUTLIER) cc_final: 0.9289 (mpm) REVERT: i 284 MET cc_start: 0.9273 (mmm) cc_final: 0.9018 (mmp) REVERT: i 318 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7454 (mm-30) REVERT: i 322 GLN cc_start: 0.7443 (pm20) cc_final: 0.6618 (tt0) REVERT: j 44 MET cc_start: 0.8450 (OUTLIER) cc_final: 0.7495 (ttt) REVERT: l 1 MET cc_start: 0.6685 (OUTLIER) cc_final: 0.6208 (tmt) REVERT: l 331 MET cc_start: 0.8820 (mpm) cc_final: 0.8524 (mmp) REVERT: l 470 ASN cc_start: 0.8568 (m-40) cc_final: 0.8293 (m-40) REVERT: l 525 MET cc_start: 0.8526 (OUTLIER) cc_final: 0.8235 (mtp) REVERT: m 170 GLU cc_start: 0.8570 (OUTLIER) cc_final: 0.7641 (mp0) REVERT: n 30 ARG cc_start: 0.8208 (tpt-90) cc_final: 0.7864 (mmt-90) REVERT: o 5 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7788 (tttm) REVERT: o 40 ARG cc_start: 0.7865 (OUTLIER) cc_final: 0.7332 (ttm110) REVERT: o 55 ASN cc_start: 0.8092 (OUTLIER) cc_final: 0.7714 (m-40) REVERT: o 114 LYS cc_start: 0.8303 (tppt) cc_final: 0.7709 (tttm) REVERT: p 58 VAL cc_start: 0.8053 (t) cc_final: 0.7748 (t) REVERT: p 62 GLN cc_start: 0.8174 (OUTLIER) cc_final: 0.7399 (mp10) REVERT: r 1 MET cc_start: 0.8260 (ptp) cc_final: 0.7264 (ttt) REVERT: r 114 GLU cc_start: 0.8867 (OUTLIER) cc_final: 0.8466 (tt0) REVERT: r 123 GLU cc_start: 0.9048 (OUTLIER) cc_final: 0.8725 (mp0) REVERT: s 24 GLU cc_start: 0.9034 (OUTLIER) cc_final: 0.8768 (tt0) REVERT: s 202 GLU cc_start: 0.8654 (OUTLIER) cc_final: 0.8083 (mm-30) REVERT: s 206 GLU cc_start: 0.8662 (OUTLIER) cc_final: 0.8239 (mt-10) REVERT: s 286 MET cc_start: 0.9595 (ttp) cc_final: 0.9308 (ttp) REVERT: u 62 LEU cc_start: 0.8018 (OUTLIER) cc_final: 0.7738 (mm) REVERT: u 98 ARG cc_start: 0.8815 (OUTLIER) cc_final: 0.7906 (ptm160) REVERT: w 159 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.8417 (mp) REVERT: w 181 LYS cc_start: 0.8670 (OUTLIER) cc_final: 0.8178 (tttm) REVERT: w 314 LEU cc_start: 0.8861 (OUTLIER) cc_final: 0.8571 (mp) outliers start: 366 outliers final: 189 residues processed: 1248 average time/residue: 1.5493 time to fit residues: 2496.4419 Evaluate side-chains 1235 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 990 time to evaluate : 5.728 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 ASP Chi-restraints excluded: chain A residue 41 ILE Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 113 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 254 ILE Chi-restraints excluded: chain A residue 292 MET Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 331 VAL Chi-restraints excluded: chain A residue 359 ARG Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 176 SER Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain E residue 29 LYS Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain E residue 111 GLU Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain H residue 9 THR Chi-restraints excluded: chain H residue 29 THR Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 76 GLN Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain I residue 7 VAL Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 90 THR Chi-restraints excluded: chain I residue 101 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 299 ARG Chi-restraints excluded: chain J residue 303 ARG Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain J residue 337 ASP Chi-restraints excluded: chain J residue 367 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 92 GLU Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 148 GLU Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 187 SER Chi-restraints excluded: chain M residue 244 GLU Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 338 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 455 ILE Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 478 SER Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 555 ILE Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 680 LEU Chi-restraints excluded: chain M residue 697 THR Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 122 GLN Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 42 ARG Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 220 SER Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 51 VAL Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 322 SER Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 31 THR Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 84 ILE Chi-restraints excluded: chain T residue 104 LYS Chi-restraints excluded: chain T residue 107 LYS Chi-restraints excluded: chain T residue 122 HIS Chi-restraints excluded: chain U residue 9 LEU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 52 ASN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 77 SER Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 10 SER Chi-restraints excluded: chain V residue 60 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain X residue 107 ASP Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain Z residue 79 VAL Chi-restraints excluded: chain a residue 53 ARG Chi-restraints excluded: chain a residue 106 VAL Chi-restraints excluded: chain a residue 108 GLU Chi-restraints excluded: chain a residue 111 GLU Chi-restraints excluded: chain a residue 123 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 79 VAL Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain b residue 93 LYS Chi-restraints excluded: chain b residue 116 VAL Chi-restraints excluded: chain b residue 120 MET Chi-restraints excluded: chain c residue 122 THR Chi-restraints excluded: chain c residue 127 ASN Chi-restraints excluded: chain d residue 9 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 33 LEU Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 71 VAL Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 130 GLU Chi-restraints excluded: chain d residue 154 LYS Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain e residue 148 GLN Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain f residue 65 ASP Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 22 SER Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 109 LYS Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain h residue 77 SER Chi-restraints excluded: chain h residue 89 GLU Chi-restraints excluded: chain i residue 62 THR Chi-restraints excluded: chain i residue 67 SER Chi-restraints excluded: chain i residue 68 MET Chi-restraints excluded: chain i residue 89 MET Chi-restraints excluded: chain i residue 117 GLU Chi-restraints excluded: chain i residue 200 MET Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 299 SER Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain k residue 9 ILE Chi-restraints excluded: chain k residue 27 MET Chi-restraints excluded: chain k residue 43 MET Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain k residue 70 GLU Chi-restraints excluded: chain k residue 78 LEU Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 366 MET Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 476 THR Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 544 MET Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 72 THR Chi-restraints excluded: chain m residue 94 VAL Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 104 VAL Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 169 MET Chi-restraints excluded: chain m residue 170 GLU Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 40 ARG Chi-restraints excluded: chain o residue 55 ASN Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 87 SER Chi-restraints excluded: chain p residue 13 GLN Chi-restraints excluded: chain p residue 62 GLN Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 123 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 130 LEU Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 141 GLU Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 408 LEU Chi-restraints excluded: chain s residue 21 THR Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 39 VAL Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 87 VAL Chi-restraints excluded: chain s residue 98 MET Chi-restraints excluded: chain s residue 115 SER Chi-restraints excluded: chain s residue 139 THR Chi-restraints excluded: chain s residue 188 SER Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 206 GLU Chi-restraints excluded: chain s residue 300 LEU Chi-restraints excluded: chain s residue 313 SER Chi-restraints excluded: chain u residue 62 LEU Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain u residue 115 LEU Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 181 LYS Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 309 THR Chi-restraints excluded: chain w residue 314 LEU Chi-restraints excluded: chain w residue 347 VAL Chi-restraints excluded: chain w residue 350 LYS Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 648 optimal weight: 4.9990 chunk 441 optimal weight: 7.9990 chunk 11 optimal weight: 3.9990 chunk 579 optimal weight: 0.9980 chunk 321 optimal weight: 3.9990 chunk 664 optimal weight: 0.9990 chunk 537 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 chunk 397 optimal weight: 0.0370 chunk 698 optimal weight: 0.9990 chunk 196 optimal weight: 0.9980 overall best weight: 0.8062 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 457 HIS F 80 ASN F 93 ASN I 9 GLN J 341 GLN K 78 HIS K 90 ASN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 187 GLN P 63 GLN P 75 GLN ** P 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN f 61 GLN i 197 ASN ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN ** l 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 14 GLN p 141 GLN r 51 ASN v 54 GLN w 107 GLN w 202 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8647 moved from start: 0.1283 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 69871 Z= 0.155 Angle : 0.526 10.933 94459 Z= 0.267 Chirality : 0.040 0.209 10191 Planarity : 0.005 0.056 11771 Dihedral : 13.526 177.733 10849 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.47 % Favored : 96.45 % Rotamer: Outliers : 3.37 % Allowed : 21.28 % Favored : 75.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.85 (0.09), residues: 8173 helix: 1.60 (0.08), residues: 4276 sheet: 0.09 (0.25), residues: 408 loop : -0.67 (0.10), residues: 3489 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.009 0.001 HIS K 78 PHE 0.030 0.001 PHE i 292 TYR 0.022 0.001 TYR r 406 ARG 0.007 0.000 ARG m 173 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1325 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1084 time to evaluate : 5.871 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 37 ASP cc_start: 0.6988 (p0) cc_final: 0.6645 (m-30) REVERT: A 97 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8207 (tt) REVERT: A 104 LYS cc_start: 0.6665 (OUTLIER) cc_final: 0.6412 (mttp) REVERT: A 359 ARG cc_start: 0.7743 (OUTLIER) cc_final: 0.6825 (mtp-110) REVERT: C 195 ARG cc_start: 0.8045 (mmt90) cc_final: 0.7556 (mtt-85) REVERT: E 29 LYS cc_start: 0.8589 (OUTLIER) cc_final: 0.8216 (mttp) REVERT: E 87 LYS cc_start: 0.8905 (OUTLIER) cc_final: 0.8642 (mtmp) REVERT: E 110 THR cc_start: 0.8616 (m) cc_final: 0.8390 (p) REVERT: F 88 THR cc_start: 0.8113 (t) cc_final: 0.7486 (m) REVERT: F 89 ARG cc_start: 0.6392 (mtm110) cc_final: 0.5908 (mtm110) REVERT: G 107 ASP cc_start: 0.7964 (m-30) cc_final: 0.7716 (m-30) REVERT: G 114 ASP cc_start: 0.7743 (m-30) cc_final: 0.7449 (m-30) REVERT: H 73 GLN cc_start: 0.8186 (mt0) cc_final: 0.7658 (mt0) REVERT: J 179 ARG cc_start: 0.7693 (ttp-110) cc_final: 0.7372 (ttp-170) REVERT: M 494 SER cc_start: 0.8934 (t) cc_final: 0.8673 (m) REVERT: M 509 ASP cc_start: 0.5748 (p0) cc_final: 0.5433 (p0) REVERT: M 555 ILE cc_start: 0.8517 (OUTLIER) cc_final: 0.8312 (mt) REVERT: N 8 ARG cc_start: 0.7684 (OUTLIER) cc_final: 0.7136 (mpt180) REVERT: N 12 GLN cc_start: 0.7106 (mm-40) cc_final: 0.6771 (tp-100) REVERT: N 67 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7771 (tm-30) REVERT: P 79 SER cc_start: 0.9316 (p) cc_final: 0.8785 (m) REVERT: P 128 ILE cc_start: 0.9444 (OUTLIER) cc_final: 0.8828 (mm) REVERT: Q 443 MET cc_start: 0.8465 (mtm) cc_final: 0.7975 (mtt) REVERT: Q 455 ASP cc_start: 0.8418 (t0) cc_final: 0.8112 (t0) REVERT: T 87 ASP cc_start: 0.9125 (p0) cc_final: 0.8853 (p0) REVERT: U 16 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7326 (mt-10) REVERT: U 79 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7916 (mm-30) REVERT: V 106 ARG cc_start: 0.6955 (mmm160) cc_final: 0.5882 (mtp85) REVERT: Z 34 GLU cc_start: 0.7893 (mt-10) cc_final: 0.7350 (tt0) REVERT: a 111 GLU cc_start: 0.8597 (mt-10) cc_final: 0.8114 (mt-10) REVERT: a 123 ARG cc_start: 0.8210 (OUTLIER) cc_final: 0.7836 (ttm170) REVERT: a 148 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.7808 (mp0) REVERT: b 82 ILE cc_start: 0.8858 (mm) cc_final: 0.8654 (mm) REVERT: c 146 VAL cc_start: 0.8872 (t) cc_final: 0.8605 (p) REVERT: d 43 ARG cc_start: 0.7898 (tmt170) cc_final: 0.7420 (tmm160) REVERT: d 134 GLN cc_start: 0.8316 (tm-30) cc_final: 0.8063 (tm-30) REVERT: e 83 ASP cc_start: 0.8883 (OUTLIER) cc_final: 0.8184 (t0) REVERT: e 124 ARG cc_start: 0.7718 (ttm170) cc_final: 0.7499 (ttm170) REVERT: e 136 LEU cc_start: 0.8714 (mm) cc_final: 0.8480 (mt) REVERT: f 68 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7707 (tm-30) REVERT: i 149 ILE cc_start: 0.8121 (OUTLIER) cc_final: 0.7583 (mp) REVERT: i 318 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7498 (mm-30) REVERT: j 42 ASP cc_start: 0.8648 (m-30) cc_final: 0.8424 (m-30) REVERT: j 51 PHE cc_start: 0.8713 (t80) cc_final: 0.8369 (t80) REVERT: l 470 ASN cc_start: 0.8360 (m-40) cc_final: 0.8122 (m-40) REVERT: l 488 MET cc_start: 0.8198 (OUTLIER) cc_final: 0.7975 (mtp) REVERT: m 65 LEU cc_start: 0.9205 (OUTLIER) cc_final: 0.8878 (tt) REVERT: m 170 GLU cc_start: 0.8490 (OUTLIER) cc_final: 0.7637 (mp0) REVERT: n 30 ARG cc_start: 0.8054 (tpt-90) cc_final: 0.7550 (tpp80) REVERT: o 5 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.7803 (tttm) REVERT: o 114 LYS cc_start: 0.8210 (tppt) cc_final: 0.7619 (tttm) REVERT: p 57 MET cc_start: 0.7216 (mmp) cc_final: 0.6731 (mmp) REVERT: p 62 GLN cc_start: 0.8098 (OUTLIER) cc_final: 0.7349 (mp10) REVERT: r 1 MET cc_start: 0.8312 (ptp) cc_final: 0.7225 (ttt) REVERT: r 123 GLU cc_start: 0.9033 (OUTLIER) cc_final: 0.8660 (mp0) REVERT: s 24 GLU cc_start: 0.8984 (OUTLIER) cc_final: 0.8688 (tt0) REVERT: s 202 GLU cc_start: 0.8275 (OUTLIER) cc_final: 0.7726 (mm-30) REVERT: s 206 GLU cc_start: 0.8604 (OUTLIER) cc_final: 0.8186 (mt-10) REVERT: s 286 MET cc_start: 0.9562 (OUTLIER) cc_final: 0.9209 (ttp) REVERT: u 98 ARG cc_start: 0.8742 (OUTLIER) cc_final: 0.7855 (ptm160) outliers start: 241 outliers final: 99 residues processed: 1226 average time/residue: 1.5422 time to fit residues: 2453.7346 Evaluate side-chains 1145 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 1020 time to evaluate : 5.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 104 LYS Chi-restraints excluded: chain A residue 113 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 288 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 331 VAL Chi-restraints excluded: chain A residue 359 ARG Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 165 ASP Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 154 ASP Chi-restraints excluded: chain E residue 29 LYS Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 304 LEU Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain K residue 78 HIS Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 455 ILE Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 555 ILE Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain O residue 168 LEU Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain T residue 52 ARG Chi-restraints excluded: chain T residue 107 LYS Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 52 ASN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain a residue 123 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain c residue 127 ASN Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain h residue 77 SER Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain k residue 9 ILE Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 426 ILE Chi-restraints excluded: chain l residue 488 MET Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 169 MET Chi-restraints excluded: chain m residue 170 GLU Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 62 GLN Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 123 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 336 ARG Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain r residue 414 THR Chi-restraints excluded: chain r residue 440 HIS Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 87 VAL Chi-restraints excluded: chain s residue 100 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 206 GLU Chi-restraints excluded: chain s residue 286 MET Chi-restraints excluded: chain u residue 84 GLU Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 261 optimal weight: 6.9990 chunk 700 optimal weight: 7.9990 chunk 153 optimal weight: 3.9990 chunk 456 optimal weight: 7.9990 chunk 192 optimal weight: 2.9990 chunk 778 optimal weight: 6.9990 chunk 646 optimal weight: 6.9990 chunk 360 optimal weight: 0.9980 chunk 64 optimal weight: 5.9990 chunk 257 optimal weight: 0.8980 chunk 408 optimal weight: 10.0000 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 80 ASN F 93 ASN I 9 GLN J 341 GLN K 78 HIS K 79 HIS K 90 ASN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 187 GLN P 63 GLN Q 79 ASN Y 83 HIS a 189 ASN e 132 ASN f 61 GLN f 73 ASN h 25 GLN i 197 ASN l 59 GLN ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN p 141 GLN r 139 GLN s 157 ASN v 54 GLN w 107 GLN w 202 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8692 moved from start: 0.1395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 69871 Z= 0.313 Angle : 0.598 10.813 94459 Z= 0.301 Chirality : 0.044 0.210 10191 Planarity : 0.005 0.059 11771 Dihedral : 13.434 177.009 10845 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.38 % Favored : 95.55 % Rotamer: Outliers : 3.93 % Allowed : 21.21 % Favored : 74.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.75 (0.09), residues: 8173 helix: 1.52 (0.08), residues: 4277 sheet: 0.03 (0.25), residues: 424 loop : -0.72 (0.10), residues: 3472 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP u 86 HIS 0.026 0.001 HIS K 78 PHE 0.036 0.002 PHE i 292 TYR 0.029 0.002 TYR l 587 ARG 0.009 0.000 ARG I 103 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1312 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 1031 time to evaluate : 5.879 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 97 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8218 (tt) REVERT: A 359 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.6831 (mtp-110) REVERT: A 451 GLN cc_start: 0.8132 (OUTLIER) cc_final: 0.7379 (tm-30) REVERT: C 126 GLU cc_start: 0.8891 (OUTLIER) cc_final: 0.8684 (mt-10) REVERT: C 195 ARG cc_start: 0.8010 (mmt90) cc_final: 0.7588 (mtt-85) REVERT: E 29 LYS cc_start: 0.8673 (OUTLIER) cc_final: 0.8343 (mttp) REVERT: E 87 LYS cc_start: 0.8898 (OUTLIER) cc_final: 0.8628 (mtmp) REVERT: E 110 THR cc_start: 0.8719 (m) cc_final: 0.8490 (p) REVERT: F 57 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.7022 (mt-10) REVERT: F 88 THR cc_start: 0.8039 (t) cc_final: 0.7389 (m) REVERT: F 89 ARG cc_start: 0.6510 (mtm110) cc_final: 0.5978 (mtm110) REVERT: G 107 ASP cc_start: 0.8044 (m-30) cc_final: 0.7826 (m-30) REVERT: J 179 ARG cc_start: 0.7642 (ttp-110) cc_final: 0.7314 (ttp-170) REVERT: J 299 ARG cc_start: 0.7421 (OUTLIER) cc_final: 0.7112 (mtp85) REVERT: J 370 LYS cc_start: 0.7750 (ttmp) cc_final: 0.7236 (mmpt) REVERT: L 86 ASN cc_start: 0.9004 (OUTLIER) cc_final: 0.8466 (t0) REVERT: M 494 SER cc_start: 0.8989 (t) cc_final: 0.8696 (m) REVERT: M 509 ASP cc_start: 0.5815 (p0) cc_final: 0.5494 (p0) REVERT: N 8 ARG cc_start: 0.7760 (OUTLIER) cc_final: 0.7255 (mpt180) REVERT: N 12 GLN cc_start: 0.7345 (mm-40) cc_final: 0.6863 (tp-100) REVERT: N 67 GLU cc_start: 0.8080 (mm-30) cc_final: 0.7799 (tm-30) REVERT: P 79 SER cc_start: 0.9364 (p) cc_final: 0.8736 (m) REVERT: P 85 GLU cc_start: 0.8570 (OUTLIER) cc_final: 0.8174 (mt-10) REVERT: P 128 ILE cc_start: 0.9487 (OUTLIER) cc_final: 0.8867 (mm) REVERT: Q 455 ASP cc_start: 0.8558 (t0) cc_final: 0.8324 (t0) REVERT: T 31 THR cc_start: 0.8702 (m) cc_final: 0.8305 (t) REVERT: U 9 LEU cc_start: 0.8244 (OUTLIER) cc_final: 0.8006 (tp) REVERT: U 16 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7483 (mt-10) REVERT: U 79 GLU cc_start: 0.8201 (OUTLIER) cc_final: 0.7912 (mm-30) REVERT: V 106 ARG cc_start: 0.7002 (mmm160) cc_final: 0.6226 (mmp80) REVERT: W 50 MET cc_start: 0.9014 (mmt) cc_final: 0.8515 (mmt) REVERT: X 97 LYS cc_start: 0.8191 (OUTLIER) cc_final: 0.7954 (ttpp) REVERT: Z 20 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8350 (mtmt) REVERT: Z 34 GLU cc_start: 0.7863 (mt-10) cc_final: 0.7308 (tt0) REVERT: Z 68 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8466 (mt) REVERT: a 53 ARG cc_start: 0.8146 (OUTLIER) cc_final: 0.6244 (ptm-80) REVERT: a 111 GLU cc_start: 0.8626 (OUTLIER) cc_final: 0.8076 (mt-10) REVERT: a 148 GLU cc_start: 0.8484 (OUTLIER) cc_final: 0.7796 (mp0) REVERT: b 82 ILE cc_start: 0.8926 (mm) cc_final: 0.8675 (mm) REVERT: b 93 LYS cc_start: 0.8530 (OUTLIER) cc_final: 0.7810 (mtmt) REVERT: c 87 ASP cc_start: 0.8712 (t0) cc_final: 0.8418 (t0) REVERT: c 146 VAL cc_start: 0.8874 (t) cc_final: 0.8605 (p) REVERT: d 43 ARG cc_start: 0.7968 (tmt170) cc_final: 0.7464 (tmm160) REVERT: d 130 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7722 (tt0) REVERT: e 72 ASP cc_start: 0.8602 (OUTLIER) cc_final: 0.8190 (p0) REVERT: e 83 ASP cc_start: 0.9047 (OUTLIER) cc_final: 0.8438 (t0) REVERT: e 136 LEU cc_start: 0.8686 (mm) cc_final: 0.8443 (mt) REVERT: f 68 GLU cc_start: 0.8040 (tm-30) cc_final: 0.7727 (tm-30) REVERT: i 149 ILE cc_start: 0.8213 (OUTLIER) cc_final: 0.7703 (mp) REVERT: i 318 GLU cc_start: 0.7789 (OUTLIER) cc_final: 0.7415 (mm-30) REVERT: i 322 GLN cc_start: 0.7414 (pm20) cc_final: 0.6576 (tt0) REVERT: j 44 MET cc_start: 0.8643 (OUTLIER) cc_final: 0.7435 (tmm) REVERT: l 1 MET cc_start: 0.6584 (OUTLIER) cc_final: 0.6042 (tmt) REVERT: l 34 ASN cc_start: 0.8332 (t0) cc_final: 0.8121 (t0) REVERT: l 59 GLN cc_start: 0.8851 (OUTLIER) cc_final: 0.8617 (tt0) REVERT: l 331 MET cc_start: 0.8706 (mpm) cc_final: 0.8462 (mmp) REVERT: l 470 ASN cc_start: 0.8473 (m-40) cc_final: 0.8219 (m-40) REVERT: m 33 LEU cc_start: 0.9454 (OUTLIER) cc_final: 0.9130 (tp) REVERT: m 170 GLU cc_start: 0.8555 (OUTLIER) cc_final: 0.7702 (mp0) REVERT: n 30 ARG cc_start: 0.8140 (tpt-90) cc_final: 0.7816 (mmt-90) REVERT: o 5 LYS cc_start: 0.8238 (OUTLIER) cc_final: 0.7796 (tttm) REVERT: o 30 ARG cc_start: 0.8430 (mpt90) cc_final: 0.8161 (mpt90) REVERT: o 114 LYS cc_start: 0.8293 (tppt) cc_final: 0.7721 (tttm) REVERT: p 62 GLN cc_start: 0.8136 (OUTLIER) cc_final: 0.7380 (mp10) REVERT: r 1 MET cc_start: 0.8333 (OUTLIER) cc_final: 0.7367 (ttt) REVERT: r 114 GLU cc_start: 0.8785 (OUTLIER) cc_final: 0.8363 (tt0) REVERT: r 123 GLU cc_start: 0.9065 (OUTLIER) cc_final: 0.8736 (mp0) REVERT: r 141 GLU cc_start: 0.8628 (OUTLIER) cc_final: 0.8320 (mp0) REVERT: s 24 GLU cc_start: 0.9037 (OUTLIER) cc_final: 0.8732 (tt0) REVERT: s 202 GLU cc_start: 0.8463 (OUTLIER) cc_final: 0.7857 (mm-30) REVERT: s 286 MET cc_start: 0.9567 (OUTLIER) cc_final: 0.9242 (ttp) REVERT: u 98 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.7826 (ptm160) REVERT: w 159 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8346 (mp) outliers start: 281 outliers final: 142 residues processed: 1198 average time/residue: 1.5440 time to fit residues: 2400.9405 Evaluate side-chains 1203 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 185 poor density : 1018 time to evaluate : 5.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 113 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 288 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 331 VAL Chi-restraints excluded: chain A residue 359 ARG Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 126 GLU Chi-restraints excluded: chain E residue 29 LYS Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain E residue 111 GLU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain I residue 101 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 299 ARG Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain J residue 367 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 168 LEU Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 152 SER Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 322 SER Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 107 LYS Chi-restraints excluded: chain U residue 9 LEU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 52 ASN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain U residue 82 LYS Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 10 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 60 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain W residue 114 THR Chi-restraints excluded: chain X residue 97 LYS Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 53 ARG Chi-restraints excluded: chain a residue 111 GLU Chi-restraints excluded: chain a residue 123 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 79 VAL Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain b residue 93 LYS Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 115 ASN Chi-restraints excluded: chain c residue 127 ASN Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 9 VAL Chi-restraints excluded: chain d residue 130 GLU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 2 THR Chi-restraints excluded: chain g residue 22 SER Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 109 LYS Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain j residue 44 MET Chi-restraints excluded: chain j residue 85 LYS Chi-restraints excluded: chain k residue 9 ILE Chi-restraints excluded: chain k residue 27 MET Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 59 GLN Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 185 SER Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 327 LEU Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 366 MET Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 476 THR Chi-restraints excluded: chain l residue 488 MET Chi-restraints excluded: chain l residue 496 MET Chi-restraints excluded: chain l residue 544 MET Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 72 THR Chi-restraints excluded: chain m residue 94 VAL Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 126 VAL Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 169 MET Chi-restraints excluded: chain m residue 170 GLU Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 87 SER Chi-restraints excluded: chain p residue 13 GLN Chi-restraints excluded: chain p residue 62 GLN Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 113 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 123 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 130 LEU Chi-restraints excluded: chain r residue 141 GLU Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain r residue 440 HIS Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 87 VAL Chi-restraints excluded: chain s residue 188 SER Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 286 MET Chi-restraints excluded: chain s residue 300 LEU Chi-restraints excluded: chain s residue 313 SER Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain v residue 99 MET Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 347 VAL Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 750 optimal weight: 3.9990 chunk 87 optimal weight: 0.9990 chunk 443 optimal weight: 7.9990 chunk 568 optimal weight: 4.9990 chunk 440 optimal weight: 7.9990 chunk 655 optimal weight: 9.9990 chunk 434 optimal weight: 0.9990 chunk 775 optimal weight: 7.9990 chunk 485 optimal weight: 8.9990 chunk 473 optimal weight: 0.9990 chunk 358 optimal weight: 0.0370 overall best weight: 1.4066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 93 ASN G 142 GLN I 9 GLN J 341 GLN K 79 HIS ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 GLN Y 83 HIS a 189 ASN f 61 GLN h 25 GLN i 197 ASN i 316 GLN ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN ** l 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 GLN v 54 GLN w 107 GLN w 202 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8660 moved from start: 0.1451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 69871 Z= 0.185 Angle : 0.539 10.693 94459 Z= 0.272 Chirality : 0.041 0.192 10191 Planarity : 0.005 0.053 11771 Dihedral : 12.973 177.861 10845 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 6.93 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.68 % Favored : 96.24 % Rotamer: Outliers : 3.34 % Allowed : 21.92 % Favored : 74.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.09), residues: 8173 helix: 1.66 (0.08), residues: 4278 sheet: 0.12 (0.26), residues: 408 loop : -0.66 (0.10), residues: 3487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.007 0.001 HIS J 37 PHE 0.032 0.001 PHE i 292 TYR 0.022 0.001 TYR l 587 ARG 0.009 0.000 ARG I 103 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1292 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1053 time to evaluate : 5.901 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 97 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.8273 (tt) REVERT: A 359 ARG cc_start: 0.7658 (OUTLIER) cc_final: 0.6776 (mtp-110) REVERT: A 445 GLU cc_start: 0.6968 (OUTLIER) cc_final: 0.6337 (tp30) REVERT: A 451 GLN cc_start: 0.8113 (OUTLIER) cc_final: 0.7382 (tm-30) REVERT: B 43 MET cc_start: 0.8163 (tpp) cc_final: 0.7912 (tpt) REVERT: C 195 ARG cc_start: 0.8053 (mmt90) cc_final: 0.7551 (mtt-85) REVERT: E 29 LYS cc_start: 0.8567 (OUTLIER) cc_final: 0.8239 (mttp) REVERT: E 87 LYS cc_start: 0.8909 (OUTLIER) cc_final: 0.8648 (mtmp) REVERT: E 110 THR cc_start: 0.8667 (m) cc_final: 0.8427 (p) REVERT: F 57 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.7016 (mt-10) REVERT: F 88 THR cc_start: 0.8036 (t) cc_final: 0.7415 (m) REVERT: F 89 ARG cc_start: 0.6421 (mtm110) cc_final: 0.5922 (mtm110) REVERT: G 92 LYS cc_start: 0.8031 (mtmm) cc_final: 0.7737 (ptmt) REVERT: G 103 HIS cc_start: 0.5035 (t-90) cc_final: 0.4733 (t70) REVERT: G 114 ASP cc_start: 0.7836 (m-30) cc_final: 0.7483 (m-30) REVERT: H 73 GLN cc_start: 0.8224 (mt0) cc_final: 0.7741 (mt0) REVERT: J 179 ARG cc_start: 0.7608 (ttp-110) cc_final: 0.7295 (ttp-170) REVERT: L 86 ASN cc_start: 0.9004 (OUTLIER) cc_final: 0.8499 (t0) REVERT: M 494 SER cc_start: 0.8940 (t) cc_final: 0.8678 (m) REVERT: M 509 ASP cc_start: 0.5705 (p0) cc_final: 0.5406 (p0) REVERT: N 8 ARG cc_start: 0.7748 (OUTLIER) cc_final: 0.7235 (mpt180) REVERT: N 12 GLN cc_start: 0.7296 (mm-40) cc_final: 0.6812 (tp-100) REVERT: N 67 GLU cc_start: 0.8099 (mm-30) cc_final: 0.7765 (tm-30) REVERT: P 44 ARG cc_start: 0.6578 (ttm-80) cc_final: 0.6328 (tpp-160) REVERT: P 79 SER cc_start: 0.9304 (p) cc_final: 0.8816 (m) REVERT: P 128 ILE cc_start: 0.9468 (OUTLIER) cc_final: 0.8837 (mm) REVERT: Q 443 MET cc_start: 0.8488 (mtm) cc_final: 0.8085 (mtt) REVERT: Q 455 ASP cc_start: 0.8505 (t0) cc_final: 0.8259 (t0) REVERT: T 31 THR cc_start: 0.8604 (m) cc_final: 0.8222 (t) REVERT: T 87 ASP cc_start: 0.9175 (p0) cc_final: 0.8904 (p0) REVERT: U 9 LEU cc_start: 0.8221 (OUTLIER) cc_final: 0.7974 (tp) REVERT: U 16 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7419 (mt-10) REVERT: U 79 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7925 (mm-30) REVERT: V 106 ARG cc_start: 0.6861 (mmm160) cc_final: 0.6186 (mmp80) REVERT: X 88 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.7997 (mttt) REVERT: X 97 LYS cc_start: 0.8199 (OUTLIER) cc_final: 0.7992 (ttpp) REVERT: Y 72 ARG cc_start: 0.8547 (mmp80) cc_final: 0.8287 (mmp80) REVERT: Z 34 GLU cc_start: 0.7901 (mt-10) cc_final: 0.7350 (tt0) REVERT: a 111 GLU cc_start: 0.8589 (mt-10) cc_final: 0.8089 (mt-10) REVERT: a 123 ARG cc_start: 0.8210 (OUTLIER) cc_final: 0.7889 (ttm110) REVERT: a 148 GLU cc_start: 0.8465 (OUTLIER) cc_final: 0.7796 (mp0) REVERT: b 82 ILE cc_start: 0.8896 (mm) cc_final: 0.8659 (mm) REVERT: c 87 ASP cc_start: 0.8652 (t0) cc_final: 0.8378 (t0) REVERT: c 103 GLU cc_start: 0.8015 (mt-10) cc_final: 0.7791 (mt-10) REVERT: c 146 VAL cc_start: 0.8852 (t) cc_final: 0.8585 (p) REVERT: d 43 ARG cc_start: 0.7870 (tmt170) cc_final: 0.7426 (tmm160) REVERT: e 72 ASP cc_start: 0.8505 (OUTLIER) cc_final: 0.8052 (p0) REVERT: e 83 ASP cc_start: 0.8953 (OUTLIER) cc_final: 0.8275 (t0) REVERT: e 136 LEU cc_start: 0.8680 (mm) cc_final: 0.8441 (mt) REVERT: f 68 GLU cc_start: 0.8065 (mm-30) cc_final: 0.7764 (tm-30) REVERT: i 149 ILE cc_start: 0.8150 (OUTLIER) cc_final: 0.7618 (mp) REVERT: i 318 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7384 (mm-30) REVERT: i 322 GLN cc_start: 0.7438 (pm20) cc_final: 0.6613 (tt0) REVERT: j 51 PHE cc_start: 0.8741 (t80) cc_final: 0.8386 (t80) REVERT: j 115 GLU cc_start: 0.7229 (tm-30) cc_final: 0.6893 (tp30) REVERT: l 314 MET cc_start: 0.9155 (tpp) cc_final: 0.7237 (mpp) REVERT: l 331 MET cc_start: 0.8635 (mpm) cc_final: 0.8373 (mmp) REVERT: l 340 PHE cc_start: 0.9414 (OUTLIER) cc_final: 0.9061 (m-80) REVERT: l 470 ASN cc_start: 0.8446 (m-40) cc_final: 0.8185 (m-40) REVERT: l 579 ASN cc_start: 0.8236 (m110) cc_final: 0.7952 (m110) REVERT: m 65 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8868 (tt) REVERT: n 30 ARG cc_start: 0.8103 (tpt-90) cc_final: 0.7608 (tpp80) REVERT: o 5 LYS cc_start: 0.8235 (OUTLIER) cc_final: 0.7801 (tttm) REVERT: o 30 ARG cc_start: 0.8402 (mpt90) cc_final: 0.8144 (mpt90) REVERT: o 114 LYS cc_start: 0.8228 (tppt) cc_final: 0.7645 (tttm) REVERT: p 62 GLN cc_start: 0.8097 (OUTLIER) cc_final: 0.7366 (mp10) REVERT: r 1 MET cc_start: 0.8331 (OUTLIER) cc_final: 0.7364 (ttt) REVERT: r 19 LYS cc_start: 0.8218 (tttp) cc_final: 0.7851 (mtmt) REVERT: r 114 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.8346 (tt0) REVERT: r 123 GLU cc_start: 0.9043 (OUTLIER) cc_final: 0.8695 (mp0) REVERT: s 24 GLU cc_start: 0.9008 (OUTLIER) cc_final: 0.8709 (tt0) REVERT: s 202 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7749 (mm-30) REVERT: s 286 MET cc_start: 0.9560 (OUTLIER) cc_final: 0.9213 (ttp) REVERT: u 98 ARG cc_start: 0.8709 (OUTLIER) cc_final: 0.7782 (ptm160) REVERT: w 48 ARG cc_start: 0.8157 (OUTLIER) cc_final: 0.7873 (mmt-90) REVERT: w 159 LEU cc_start: 0.8706 (OUTLIER) cc_final: 0.8359 (mp) REVERT: w 265 ASP cc_start: 0.7114 (p0) cc_final: 0.6886 (p0) REVERT: w 297 LEU cc_start: 0.8558 (tp) cc_final: 0.8342 (tp) outliers start: 239 outliers final: 127 residues processed: 1203 average time/residue: 1.5613 time to fit residues: 2432.2997 Evaluate side-chains 1176 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 1015 time to evaluate : 5.760 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 113 LEU Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 288 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 331 VAL Chi-restraints excluded: chain A residue 359 ARG Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 445 GLU Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 165 ASP Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain E residue 29 LYS Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain J residue 366 MET Chi-restraints excluded: chain J residue 367 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 92 GLU Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 187 SER Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 322 SER Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 104 LYS Chi-restraints excluded: chain U residue 9 LEU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 52 ASN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 10 SER Chi-restraints excluded: chain V residue 16 THR Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain W residue 114 THR Chi-restraints excluded: chain X residue 88 LYS Chi-restraints excluded: chain X residue 97 LYS Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain a residue 123 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 79 VAL Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 127 ASN Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 22 SER Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain i residue 62 THR Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 187 MET Chi-restraints excluded: chain i residue 212 THR Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 335 LEU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain k residue 9 ILE Chi-restraints excluded: chain k residue 27 MET Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain l residue 544 MET Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 126 VAL Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 62 GLN Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 113 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 123 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain r residue 414 THR Chi-restraints excluded: chain r residue 440 HIS Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 87 VAL Chi-restraints excluded: chain s residue 100 LEU Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 286 MET Chi-restraints excluded: chain s residue 288 LEU Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain w residue 48 ARG Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 352 ILE Chi-restraints excluded: chain w residue 354 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 480 optimal weight: 5.9990 chunk 309 optimal weight: 0.8980 chunk 463 optimal weight: 3.9990 chunk 233 optimal weight: 4.9990 chunk 152 optimal weight: 0.3980 chunk 150 optimal weight: 0.8980 chunk 493 optimal weight: 2.9990 chunk 528 optimal weight: 0.0170 chunk 383 optimal weight: 6.9990 chunk 72 optimal weight: 4.9990 chunk 609 optimal weight: 7.9990 overall best weight: 1.0420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 93 ASN I 9 GLN J 341 GLN K 78 HIS K 79 HIS K 90 ASN L 86 ASN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 GLN a 189 ASN f 61 GLN f 73 ASN h 25 GLN i 197 ASN i 316 GLN k 7 ASN ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN ** l 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 GLN v 54 GLN w 202 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8641 moved from start: 0.1564 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 69871 Z= 0.161 Angle : 0.525 11.344 94459 Z= 0.263 Chirality : 0.040 0.192 10191 Planarity : 0.004 0.052 11771 Dihedral : 12.439 178.962 10845 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 6.93 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.95 % Favored : 96.00 % Rotamer: Outliers : 3.12 % Allowed : 22.37 % Favored : 74.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.07 (0.09), residues: 8173 helix: 1.79 (0.08), residues: 4268 sheet: 0.19 (0.25), residues: 419 loop : -0.56 (0.10), residues: 3486 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.010 0.001 HIS K 78 PHE 0.033 0.001 PHE i 292 TYR 0.022 0.001 TYR r 406 ARG 0.012 0.000 ARG w 261 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1278 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 1055 time to evaluate : 6.020 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 97 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8268 (tt) REVERT: A 359 ARG cc_start: 0.7483 (OUTLIER) cc_final: 0.6665 (mtp-110) REVERT: A 445 GLU cc_start: 0.6989 (OUTLIER) cc_final: 0.6344 (tp30) REVERT: A 451 GLN cc_start: 0.8115 (OUTLIER) cc_final: 0.7388 (tm-30) REVERT: B 43 MET cc_start: 0.8152 (tpp) cc_final: 0.7909 (tpt) REVERT: C 195 ARG cc_start: 0.8035 (mmt90) cc_final: 0.7535 (mtt-85) REVERT: E 29 LYS cc_start: 0.8474 (OUTLIER) cc_final: 0.8156 (mttp) REVERT: E 45 ASN cc_start: 0.8611 (m110) cc_final: 0.8306 (m-40) REVERT: E 87 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.8644 (mtmp) REVERT: E 110 THR cc_start: 0.8730 (m) cc_final: 0.8470 (p) REVERT: F 57 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.6897 (mt-10) REVERT: F 88 THR cc_start: 0.8076 (t) cc_final: 0.7509 (m) REVERT: F 89 ARG cc_start: 0.6408 (mtm110) cc_final: 0.5911 (mtm110) REVERT: F 91 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8028 (mm) REVERT: G 103 HIS cc_start: 0.5083 (t-90) cc_final: 0.4871 (t70) REVERT: H 73 GLN cc_start: 0.8073 (mt0) cc_final: 0.7561 (mt0) REVERT: J 137 LYS cc_start: 0.8463 (pttm) cc_final: 0.8007 (pmtt) REVERT: J 179 ARG cc_start: 0.7541 (ttp-110) cc_final: 0.7240 (ttp-170) REVERT: J 299 ARG cc_start: 0.7401 (OUTLIER) cc_final: 0.7182 (mtp85) REVERT: L 86 ASN cc_start: 0.8984 (OUTLIER) cc_final: 0.8528 (t0) REVERT: M 413 LEU cc_start: 0.9154 (OUTLIER) cc_final: 0.8796 (mm) REVERT: M 494 SER cc_start: 0.8910 (t) cc_final: 0.8649 (m) REVERT: M 509 ASP cc_start: 0.5624 (p0) cc_final: 0.5366 (p0) REVERT: N 8 ARG cc_start: 0.7752 (OUTLIER) cc_final: 0.7241 (mpt180) REVERT: N 12 GLN cc_start: 0.7286 (mm-40) cc_final: 0.6811 (tp-100) REVERT: N 67 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7704 (tm-30) REVERT: P 79 SER cc_start: 0.9321 (p) cc_final: 0.8889 (m) REVERT: P 128 ILE cc_start: 0.9452 (OUTLIER) cc_final: 0.8805 (mm) REVERT: Q 455 ASP cc_start: 0.8494 (t0) cc_final: 0.8243 (t0) REVERT: S 28 LYS cc_start: 0.8690 (mttt) cc_final: 0.8466 (mttm) REVERT: T 87 ASP cc_start: 0.9094 (p0) cc_final: 0.8846 (p0) REVERT: U 9 LEU cc_start: 0.8219 (OUTLIER) cc_final: 0.7957 (tp) REVERT: U 16 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7362 (mt-10) REVERT: U 79 GLU cc_start: 0.8253 (OUTLIER) cc_final: 0.7966 (mm-30) REVERT: V 50 LEU cc_start: 0.8211 (OUTLIER) cc_final: 0.7989 (mt) REVERT: V 106 ARG cc_start: 0.6831 (mmm160) cc_final: 0.6145 (mmp80) REVERT: X 88 LYS cc_start: 0.8184 (OUTLIER) cc_final: 0.7863 (mttt) REVERT: Y 72 ARG cc_start: 0.8574 (mmp80) cc_final: 0.8298 (mmp80) REVERT: Z 34 GLU cc_start: 0.7887 (mt-10) cc_final: 0.7354 (tt0) REVERT: a 123 ARG cc_start: 0.8244 (OUTLIER) cc_final: 0.7848 (ttm170) REVERT: a 148 GLU cc_start: 0.8498 (OUTLIER) cc_final: 0.7848 (mp0) REVERT: b 82 ILE cc_start: 0.8902 (mm) cc_final: 0.8650 (mm) REVERT: c 87 ASP cc_start: 0.8634 (t0) cc_final: 0.8359 (t0) REVERT: c 103 GLU cc_start: 0.8022 (mt-10) cc_final: 0.7813 (mt-10) REVERT: c 140 MET cc_start: 0.9121 (mmm) cc_final: 0.8868 (mmp) REVERT: c 146 VAL cc_start: 0.8826 (t) cc_final: 0.8565 (p) REVERT: d 43 ARG cc_start: 0.7804 (tmt170) cc_final: 0.7396 (tmm160) REVERT: d 63 TYR cc_start: 0.9241 (p90) cc_final: 0.8801 (p90) REVERT: d 130 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.7629 (tt0) REVERT: e 72 ASP cc_start: 0.8464 (OUTLIER) cc_final: 0.7983 (p0) REVERT: e 83 ASP cc_start: 0.8971 (OUTLIER) cc_final: 0.8289 (t0) REVERT: e 136 LEU cc_start: 0.8636 (mm) cc_final: 0.8411 (mt) REVERT: f 68 GLU cc_start: 0.8024 (mm-30) cc_final: 0.7772 (tm-30) REVERT: i 149 ILE cc_start: 0.8057 (OUTLIER) cc_final: 0.7500 (mp) REVERT: i 318 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.7351 (mm-30) REVERT: j 42 ASP cc_start: 0.8599 (m-30) cc_final: 0.8372 (m-30) REVERT: j 51 PHE cc_start: 0.8676 (t80) cc_final: 0.8332 (t80) REVERT: j 115 GLU cc_start: 0.7023 (tm-30) cc_final: 0.6616 (tp30) REVERT: l 340 PHE cc_start: 0.9408 (OUTLIER) cc_final: 0.9020 (m-80) REVERT: l 470 ASN cc_start: 0.8333 (m-40) cc_final: 0.8125 (m-40) REVERT: l 482 MET cc_start: 0.7835 (OUTLIER) cc_final: 0.7626 (mmm) REVERT: l 579 ASN cc_start: 0.8233 (m110) cc_final: 0.7943 (m110) REVERT: m 65 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8795 (tt) REVERT: n 30 ARG cc_start: 0.8118 (tpt-90) cc_final: 0.7635 (tpp80) REVERT: o 5 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7809 (tttm) REVERT: o 30 ARG cc_start: 0.8377 (mpt90) cc_final: 0.8158 (mpt90) REVERT: o 114 LYS cc_start: 0.8158 (tppt) cc_final: 0.7609 (tttm) REVERT: p 57 MET cc_start: 0.7301 (mmp) cc_final: 0.6904 (mmp) REVERT: p 62 GLN cc_start: 0.8046 (OUTLIER) cc_final: 0.7352 (mp10) REVERT: p 138 LYS cc_start: 0.7360 (ttpt) cc_final: 0.7077 (tmmm) REVERT: r 1 MET cc_start: 0.8346 (OUTLIER) cc_final: 0.7409 (ttt) REVERT: r 19 LYS cc_start: 0.8219 (tttp) cc_final: 0.7832 (mtmt) REVERT: r 114 GLU cc_start: 0.8751 (OUTLIER) cc_final: 0.8346 (tt0) REVERT: r 123 GLU cc_start: 0.9041 (OUTLIER) cc_final: 0.8653 (mp0) REVERT: s 24 GLU cc_start: 0.9010 (OUTLIER) cc_final: 0.8712 (tt0) REVERT: s 31 MET cc_start: 0.9296 (mtt) cc_final: 0.8991 (mtt) REVERT: s 202 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7667 (mm-30) REVERT: s 286 MET cc_start: 0.9582 (OUTLIER) cc_final: 0.9221 (ttp) REVERT: u 98 ARG cc_start: 0.8679 (OUTLIER) cc_final: 0.7804 (ptm160) REVERT: v 21 ARG cc_start: 0.7133 (tpp80) cc_final: 0.6452 (ptt-90) REVERT: v 45 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7665 (mt-10) REVERT: w 48 ARG cc_start: 0.8121 (OUTLIER) cc_final: 0.7875 (mmt-90) REVERT: w 159 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8354 (mp) REVERT: w 241 TYR cc_start: 0.8308 (OUTLIER) cc_final: 0.6219 (t80) REVERT: w 297 LEU cc_start: 0.8491 (tp) cc_final: 0.8278 (tp) outliers start: 223 outliers final: 125 residues processed: 1206 average time/residue: 1.5377 time to fit residues: 2414.1435 Evaluate side-chains 1190 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1024 time to evaluate : 5.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 288 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 331 VAL Chi-restraints excluded: chain A residue 359 ARG Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 445 GLU Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 165 ASP Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain E residue 29 LYS Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 299 ARG Chi-restraints excluded: chain J residue 303 ARG Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain J residue 366 MET Chi-restraints excluded: chain J residue 367 GLU Chi-restraints excluded: chain K residue 78 HIS Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 117 THR Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 187 SER Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 67 GLU Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 152 SER Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 322 SER Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 104 LYS Chi-restraints excluded: chain U residue 9 LEU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 52 ASN Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 10 SER Chi-restraints excluded: chain V residue 16 THR Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 60 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 114 THR Chi-restraints excluded: chain X residue 88 LYS Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 123 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 79 VAL Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 127 ASN Chi-restraints excluded: chain c residue 182 VAL Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 130 GLU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 22 SER Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain i residue 62 THR Chi-restraints excluded: chain i residue 67 SER Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 187 MET Chi-restraints excluded: chain i residue 212 THR Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 482 MET Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 169 MET Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 62 GLN Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 113 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 123 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 336 ARG Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain r residue 440 HIS Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 87 VAL Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 286 MET Chi-restraints excluded: chain s residue 288 LEU Chi-restraints excluded: chain s residue 300 LEU Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain w residue 48 ARG Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 347 VAL Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 705 optimal weight: 2.9990 chunk 743 optimal weight: 0.7980 chunk 678 optimal weight: 0.7980 chunk 723 optimal weight: 0.5980 chunk 435 optimal weight: 6.9990 chunk 314 optimal weight: 1.9990 chunk 567 optimal weight: 1.9990 chunk 221 optimal weight: 6.9990 chunk 653 optimal weight: 9.9990 chunk 683 optimal weight: 0.9980 chunk 720 optimal weight: 0.9980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 457 HIS F 93 ASN J 341 GLN K 78 HIS K 79 HIS K 90 ASN L 86 ASN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 187 GLN P 63 GLN V 134 GLN a 189 ASN f 61 GLN h 25 GLN i 2 ASN i 197 ASN i 316 GLN l 65 ASN ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN ** l 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 GLN r 169 ASN v 54 GLN w 202 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1638 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 69871 Z= 0.153 Angle : 0.524 12.472 94459 Z= 0.262 Chirality : 0.040 0.190 10191 Planarity : 0.004 0.051 11771 Dihedral : 12.159 179.330 10843 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.65 % Favored : 96.32 % Rotamer: Outliers : 2.74 % Allowed : 22.80 % Favored : 74.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.16 (0.09), residues: 8173 helix: 1.86 (0.08), residues: 4261 sheet: 0.18 (0.25), residues: 444 loop : -0.51 (0.10), residues: 3468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.014 0.001 HIS K 79 PHE 0.033 0.001 PHE i 292 TYR 0.024 0.001 TYR d 32 ARG 0.010 0.000 ARG P 44 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1244 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 1048 time to evaluate : 5.781 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 97 LEU cc_start: 0.8546 (OUTLIER) cc_final: 0.8296 (tt) REVERT: A 445 GLU cc_start: 0.6986 (OUTLIER) cc_final: 0.6342 (tp30) REVERT: B 76 TYR cc_start: 0.9163 (OUTLIER) cc_final: 0.8918 (m-80) REVERT: C 86 MET cc_start: 0.9308 (OUTLIER) cc_final: 0.9045 (ptt) REVERT: C 195 ARG cc_start: 0.8020 (mmt90) cc_final: 0.7532 (mtt-85) REVERT: E 29 LYS cc_start: 0.8461 (OUTLIER) cc_final: 0.8135 (mttp) REVERT: E 45 ASN cc_start: 0.8569 (m110) cc_final: 0.8261 (m-40) REVERT: E 110 THR cc_start: 0.8682 (m) cc_final: 0.8429 (p) REVERT: F 88 THR cc_start: 0.8055 (t) cc_final: 0.7497 (m) REVERT: F 89 ARG cc_start: 0.6297 (mtm110) cc_final: 0.5801 (mtm110) REVERT: F 91 LEU cc_start: 0.8553 (OUTLIER) cc_final: 0.8016 (mm) REVERT: G 103 HIS cc_start: 0.5076 (t-90) cc_final: 0.4873 (t70) REVERT: H 73 GLN cc_start: 0.8015 (mt0) cc_final: 0.7469 (mt0) REVERT: J 92 MET cc_start: 0.9120 (mmm) cc_final: 0.8858 (mmp) REVERT: J 106 MET cc_start: 0.9165 (mtm) cc_final: 0.8911 (mtm) REVERT: J 137 LYS cc_start: 0.8451 (pttm) cc_final: 0.7997 (pmtt) REVERT: J 299 ARG cc_start: 0.7403 (OUTLIER) cc_final: 0.7192 (mtp85) REVERT: L 86 ASN cc_start: 0.8718 (OUTLIER) cc_final: 0.8409 (m-40) REVERT: M 141 ASP cc_start: 0.9256 (m-30) cc_final: 0.9020 (m-30) REVERT: M 413 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8786 (mm) REVERT: M 494 SER cc_start: 0.8891 (t) cc_final: 0.8638 (m) REVERT: M 509 ASP cc_start: 0.5615 (p0) cc_final: 0.5352 (p0) REVERT: N 8 ARG cc_start: 0.7758 (OUTLIER) cc_final: 0.7268 (mpt180) REVERT: N 12 GLN cc_start: 0.7270 (mm-40) cc_final: 0.6828 (tp-100) REVERT: N 67 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7808 (tm-30) REVERT: O 185 MET cc_start: 0.8431 (OUTLIER) cc_final: 0.8160 (ppp) REVERT: P 44 ARG cc_start: 0.6721 (ttm-80) cc_final: 0.6429 (tpp-160) REVERT: P 79 SER cc_start: 0.9277 (p) cc_final: 0.8868 (m) REVERT: P 128 ILE cc_start: 0.9450 (OUTLIER) cc_final: 0.8794 (mm) REVERT: Q 443 MET cc_start: 0.8382 (mtm) cc_final: 0.7989 (mtt) REVERT: Q 455 ASP cc_start: 0.8422 (t0) cc_final: 0.8204 (t0) REVERT: S 28 LYS cc_start: 0.8670 (mttt) cc_final: 0.8427 (mttm) REVERT: T 87 ASP cc_start: 0.9065 (p0) cc_final: 0.8847 (p0) REVERT: U 9 LEU cc_start: 0.8217 (OUTLIER) cc_final: 0.7967 (tp) REVERT: U 16 GLU cc_start: 0.7723 (OUTLIER) cc_final: 0.7366 (mt-10) REVERT: U 79 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.8005 (mm-30) REVERT: V 50 LEU cc_start: 0.8138 (OUTLIER) cc_final: 0.7927 (mt) REVERT: V 106 ARG cc_start: 0.6860 (mmm160) cc_final: 0.6188 (mmp80) REVERT: X 88 LYS cc_start: 0.8177 (OUTLIER) cc_final: 0.7833 (mttt) REVERT: Y 72 ARG cc_start: 0.8567 (mmp80) cc_final: 0.8278 (mmp80) REVERT: Z 34 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7368 (tt0) REVERT: Z 49 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.6880 (mm-30) REVERT: Z 68 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8352 (mt) REVERT: a 123 ARG cc_start: 0.8240 (OUTLIER) cc_final: 0.7846 (ttm170) REVERT: a 148 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.7838 (mp0) REVERT: b 82 ILE cc_start: 0.8897 (mm) cc_final: 0.8659 (mm) REVERT: c 87 ASP cc_start: 0.8622 (t0) cc_final: 0.8343 (t0) REVERT: c 146 VAL cc_start: 0.8831 (t) cc_final: 0.8565 (p) REVERT: d 43 ARG cc_start: 0.7756 (tmt170) cc_final: 0.7374 (tmm160) REVERT: d 63 TYR cc_start: 0.9228 (p90) cc_final: 0.8746 (p90) REVERT: d 130 GLU cc_start: 0.7937 (OUTLIER) cc_final: 0.7656 (tt0) REVERT: e 72 ASP cc_start: 0.8447 (OUTLIER) cc_final: 0.7974 (p0) REVERT: e 83 ASP cc_start: 0.8988 (OUTLIER) cc_final: 0.8296 (t0) REVERT: e 88 ARG cc_start: 0.8972 (mtt90) cc_final: 0.8771 (mtt90) REVERT: e 136 LEU cc_start: 0.8642 (mm) cc_final: 0.8425 (mt) REVERT: i 149 ILE cc_start: 0.8020 (OUTLIER) cc_final: 0.7464 (mp) REVERT: i 157 MET cc_start: 0.9307 (mtm) cc_final: 0.9067 (mtp) REVERT: i 318 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7262 (mm-30) REVERT: i 336 VAL cc_start: 0.8948 (OUTLIER) cc_final: 0.8719 (t) REVERT: j 42 ASP cc_start: 0.8583 (m-30) cc_final: 0.8349 (m-30) REVERT: j 51 PHE cc_start: 0.8619 (t80) cc_final: 0.8295 (t80) REVERT: j 115 GLU cc_start: 0.7018 (tm-30) cc_final: 0.6740 (tp30) REVERT: l 314 MET cc_start: 0.9093 (tpp) cc_final: 0.7462 (mpp) REVERT: l 340 PHE cc_start: 0.9405 (OUTLIER) cc_final: 0.9025 (m-80) REVERT: l 470 ASN cc_start: 0.8270 (m-40) cc_final: 0.8064 (m-40) REVERT: l 579 ASN cc_start: 0.8244 (m110) cc_final: 0.7963 (m110) REVERT: m 65 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8754 (tt) REVERT: n 30 ARG cc_start: 0.8108 (tpt-90) cc_final: 0.7810 (mmt-90) REVERT: o 5 LYS cc_start: 0.8264 (OUTLIER) cc_final: 0.7830 (tttm) REVERT: o 30 ARG cc_start: 0.8389 (mpt90) cc_final: 0.8175 (mpt90) REVERT: o 114 LYS cc_start: 0.8138 (tppt) cc_final: 0.7563 (tttm) REVERT: p 57 MET cc_start: 0.7277 (mmp) cc_final: 0.6871 (mmp) REVERT: p 62 GLN cc_start: 0.8057 (OUTLIER) cc_final: 0.7343 (mp10) REVERT: r 1 MET cc_start: 0.8361 (OUTLIER) cc_final: 0.7406 (ttt) REVERT: r 19 LYS cc_start: 0.8179 (tttp) cc_final: 0.7800 (mtmt) REVERT: r 114 GLU cc_start: 0.8740 (OUTLIER) cc_final: 0.8337 (tt0) REVERT: r 123 GLU cc_start: 0.9013 (OUTLIER) cc_final: 0.8636 (mp0) REVERT: s 24 GLU cc_start: 0.9007 (OUTLIER) cc_final: 0.8705 (tt0) REVERT: s 31 MET cc_start: 0.9281 (mtt) cc_final: 0.8972 (mtt) REVERT: s 40 VAL cc_start: 0.8665 (OUTLIER) cc_final: 0.8319 (t) REVERT: s 202 GLU cc_start: 0.8210 (OUTLIER) cc_final: 0.7686 (mm-30) REVERT: s 286 MET cc_start: 0.9579 (OUTLIER) cc_final: 0.9206 (ttp) REVERT: u 98 ARG cc_start: 0.8670 (OUTLIER) cc_final: 0.7789 (ptm160) REVERT: v 21 ARG cc_start: 0.7098 (tpp80) cc_final: 0.6449 (ptt-90) REVERT: v 45 GLU cc_start: 0.7906 (mt-10) cc_final: 0.7638 (mt-10) REVERT: w 48 ARG cc_start: 0.8123 (OUTLIER) cc_final: 0.7853 (mmt-90) REVERT: w 159 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8363 (mp) REVERT: w 241 TYR cc_start: 0.8306 (OUTLIER) cc_final: 0.6337 (t80) REVERT: w 297 LEU cc_start: 0.8421 (tp) cc_final: 0.8195 (tp) outliers start: 196 outliers final: 113 residues processed: 1173 average time/residue: 1.5299 time to fit residues: 2331.2034 Evaluate side-chains 1183 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 1027 time to evaluate : 5.752 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 251 SER Chi-restraints excluded: chain A residue 288 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 331 VAL Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 445 GLU Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain B residue 165 ASP Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 154 ASP Chi-restraints excluded: chain E residue 29 LYS Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 298 TYR Chi-restraints excluded: chain J residue 299 ARG Chi-restraints excluded: chain J residue 303 ARG Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain J residue 366 MET Chi-restraints excluded: chain J residue 367 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 559 ASP Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 67 GLU Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 185 MET Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 104 LYS Chi-restraints excluded: chain U residue 9 LEU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 16 THR Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 114 THR Chi-restraints excluded: chain X residue 88 LYS Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 123 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 79 VAL Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 127 ASN Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 130 GLU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 22 SER Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain i residue 62 THR Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 187 MET Chi-restraints excluded: chain i residue 212 THR Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 440 LEU Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 126 VAL Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 62 GLN Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 113 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 123 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 336 ARG Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain r residue 414 THR Chi-restraints excluded: chain r residue 440 HIS Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 87 VAL Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 286 MET Chi-restraints excluded: chain s residue 288 LEU Chi-restraints excluded: chain s residue 300 LEU Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain w residue 48 ARG Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 347 VAL Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 474 optimal weight: 3.9990 chunk 764 optimal weight: 0.9990 chunk 466 optimal weight: 7.9990 chunk 362 optimal weight: 0.8980 chunk 531 optimal weight: 3.9990 chunk 801 optimal weight: 4.9990 chunk 738 optimal weight: 3.9990 chunk 638 optimal weight: 0.8980 chunk 66 optimal weight: 3.9990 chunk 493 optimal weight: 2.9990 chunk 391 optimal weight: 3.9990 overall best weight: 1.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 93 ASN K 78 HIS K 79 HIS K 90 ASN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 GLN V 134 GLN a 189 ASN f 61 GLN f 73 ASN h 25 GLN i 197 ASN i 316 GLN l 65 ASN ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN ** l 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 GLN v 54 GLN w 202 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8660 moved from start: 0.1639 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 69871 Z= 0.230 Angle : 0.568 12.428 94459 Z= 0.283 Chirality : 0.042 0.202 10191 Planarity : 0.005 0.064 11771 Dihedral : 12.124 178.158 10838 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 6.93 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.10 % Favored : 95.84 % Rotamer: Outliers : 2.64 % Allowed : 23.05 % Favored : 74.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.04 (0.09), residues: 8173 helix: 1.74 (0.08), residues: 4269 sheet: 0.18 (0.26), residues: 413 loop : -0.55 (0.10), residues: 3491 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP w 353 HIS 0.008 0.001 HIS K 78 PHE 0.034 0.001 PHE i 292 TYR 0.029 0.001 TYR G 147 ARG 0.027 0.000 ARG w 261 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16346 Ramachandran restraints generated. 8173 Oldfield, 0 Emsley, 8173 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1225 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1036 time to evaluate : 5.848 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: A 97 LEU cc_start: 0.8569 (OUTLIER) cc_final: 0.8264 (tt) REVERT: A 445 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6362 (tp30) REVERT: A 451 GLN cc_start: 0.8165 (OUTLIER) cc_final: 0.7446 (tm-30) REVERT: C 195 ARG cc_start: 0.8049 (mmt90) cc_final: 0.7663 (mtt-85) REVERT: E 29 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.8243 (mttp) REVERT: E 45 ASN cc_start: 0.8682 (m110) cc_final: 0.8364 (m-40) REVERT: E 110 THR cc_start: 0.8616 (m) cc_final: 0.8380 (p) REVERT: F 88 THR cc_start: 0.7998 (t) cc_final: 0.7492 (m) REVERT: F 89 ARG cc_start: 0.6368 (mtm110) cc_final: 0.5878 (mtm110) REVERT: H 73 GLN cc_start: 0.8090 (mt0) cc_final: 0.7557 (mt0) REVERT: J 92 MET cc_start: 0.9187 (mmm) cc_final: 0.8938 (mmp) REVERT: J 137 LYS cc_start: 0.8471 (pttm) cc_final: 0.8021 (pmtt) REVERT: J 299 ARG cc_start: 0.7418 (OUTLIER) cc_final: 0.7206 (mtp85) REVERT: M 494 SER cc_start: 0.8851 (t) cc_final: 0.8617 (m) REVERT: M 509 ASP cc_start: 0.5609 (p0) cc_final: 0.5282 (p0) REVERT: M 555 ILE cc_start: 0.8495 (OUTLIER) cc_final: 0.8265 (mt) REVERT: N 8 ARG cc_start: 0.7775 (OUTLIER) cc_final: 0.7280 (mpt180) REVERT: N 12 GLN cc_start: 0.7313 (mm-40) cc_final: 0.6841 (tp-100) REVERT: N 67 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.7822 (tm-30) REVERT: O 185 MET cc_start: 0.8477 (OUTLIER) cc_final: 0.8258 (ppp) REVERT: P 44 ARG cc_start: 0.6943 (ttm-80) cc_final: 0.6544 (tpp-160) REVERT: P 79 SER cc_start: 0.9306 (p) cc_final: 0.8800 (m) REVERT: P 85 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.7941 (mt-10) REVERT: P 128 ILE cc_start: 0.9490 (OUTLIER) cc_final: 0.8844 (mm) REVERT: Q 455 ASP cc_start: 0.8538 (t0) cc_final: 0.8278 (t0) REVERT: S 28 LYS cc_start: 0.8709 (mttt) cc_final: 0.8473 (mttm) REVERT: T 87 ASP cc_start: 0.9099 (p0) cc_final: 0.8848 (p0) REVERT: U 9 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.7979 (tp) REVERT: U 16 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7399 (mt-10) REVERT: U 79 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.7988 (mm-30) REVERT: V 50 LEU cc_start: 0.8174 (OUTLIER) cc_final: 0.7915 (mt) REVERT: V 106 ARG cc_start: 0.6837 (mmm160) cc_final: 0.5765 (mtt90) REVERT: X 88 LYS cc_start: 0.8257 (OUTLIER) cc_final: 0.7884 (mttt) REVERT: Y 72 ARG cc_start: 0.8564 (mmp80) cc_final: 0.8298 (mmp80) REVERT: Z 34 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7374 (tt0) REVERT: Z 68 LEU cc_start: 0.8791 (OUTLIER) cc_final: 0.8403 (mt) REVERT: a 123 ARG cc_start: 0.8250 (OUTLIER) cc_final: 0.7838 (ttm170) REVERT: a 148 GLU cc_start: 0.8471 (OUTLIER) cc_final: 0.7831 (mp0) REVERT: b 82 ILE cc_start: 0.8938 (mm) cc_final: 0.8678 (mm) REVERT: c 87 ASP cc_start: 0.8644 (t0) cc_final: 0.8379 (t0) REVERT: c 146 VAL cc_start: 0.8886 (t) cc_final: 0.8620 (p) REVERT: d 43 ARG cc_start: 0.7804 (tmt170) cc_final: 0.7421 (tmm160) REVERT: d 130 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7718 (tt0) REVERT: e 72 ASP cc_start: 0.8532 (OUTLIER) cc_final: 0.8090 (p0) REVERT: e 83 ASP cc_start: 0.9037 (OUTLIER) cc_final: 0.8408 (t0) REVERT: e 136 LEU cc_start: 0.8652 (mm) cc_final: 0.8433 (mt) REVERT: f 68 GLU cc_start: 0.8135 (tm-30) cc_final: 0.7790 (tp30) REVERT: i 149 ILE cc_start: 0.8075 (OUTLIER) cc_final: 0.7536 (mp) REVERT: i 318 GLU cc_start: 0.7689 (OUTLIER) cc_final: 0.7280 (mm-30) REVERT: i 336 VAL cc_start: 0.8991 (OUTLIER) cc_final: 0.8750 (t) REVERT: j 115 GLU cc_start: 0.6982 (tm-30) cc_final: 0.6667 (tp30) REVERT: l 340 PHE cc_start: 0.9417 (OUTLIER) cc_final: 0.9055 (m-80) REVERT: l 470 ASN cc_start: 0.8434 (m-40) cc_final: 0.8206 (m-40) REVERT: l 579 ASN cc_start: 0.8325 (m110) cc_final: 0.8015 (m110) REVERT: m 65 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.9047 (tm) REVERT: n 30 ARG cc_start: 0.8118 (tpt-90) cc_final: 0.7629 (tpp80) REVERT: o 5 LYS cc_start: 0.8247 (OUTLIER) cc_final: 0.7811 (tttm) REVERT: o 30 ARG cc_start: 0.8398 (mpt90) cc_final: 0.8184 (mpt90) REVERT: o 114 LYS cc_start: 0.8190 (tppt) cc_final: 0.7639 (tttm) REVERT: p 57 MET cc_start: 0.7340 (mmp) cc_final: 0.6927 (mmp) REVERT: p 62 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7377 (mp10) REVERT: r 1 MET cc_start: 0.8323 (OUTLIER) cc_final: 0.7341 (ttt) REVERT: r 19 LYS cc_start: 0.8254 (tttp) cc_final: 0.7854 (mtmt) REVERT: r 114 GLU cc_start: 0.8775 (OUTLIER) cc_final: 0.8366 (tt0) REVERT: r 123 GLU cc_start: 0.9063 (OUTLIER) cc_final: 0.8675 (mp0) REVERT: r 229 MET cc_start: 0.9291 (mtp) cc_final: 0.9061 (mtm) REVERT: s 24 GLU cc_start: 0.9013 (OUTLIER) cc_final: 0.8701 (tt0) REVERT: s 202 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7740 (mm-30) REVERT: s 286 MET cc_start: 0.9576 (OUTLIER) cc_final: 0.9232 (ttp) REVERT: u 98 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.7803 (ptm160) REVERT: v 45 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7644 (mt-10) REVERT: w 48 ARG cc_start: 0.8141 (OUTLIER) cc_final: 0.7909 (mmt-90) REVERT: w 159 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.8366 (mp) REVERT: w 241 TYR cc_start: 0.8418 (OUTLIER) cc_final: 0.6300 (t80) outliers start: 189 outliers final: 127 residues processed: 1164 average time/residue: 1.5571 time to fit residues: 2360.0085 Evaluate side-chains 1190 residues out of total 7205 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1024 time to evaluate : 5.834 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 245 VAL Chi-restraints excluded: chain A residue 251 SER Chi-restraints excluded: chain A residue 288 VAL Chi-restraints excluded: chain A residue 299 LEU Chi-restraints excluded: chain A residue 331 VAL Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 445 GLU Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 154 ASP Chi-restraints excluded: chain E residue 29 LYS Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 58 CYS Chi-restraints excluded: chain F residue 77 VAL Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain F residue 96 SER Chi-restraints excluded: chain G residue 89 LEU Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 298 TYR Chi-restraints excluded: chain J residue 299 ARG Chi-restraints excluded: chain J residue 303 ARG Chi-restraints excluded: chain J residue 311 GLU Chi-restraints excluded: chain J residue 366 MET Chi-restraints excluded: chain J residue 367 GLU Chi-restraints excluded: chain K residue 78 HIS Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 187 SER Chi-restraints excluded: chain M residue 197 THR Chi-restraints excluded: chain M residue 307 ILE Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 374 THR Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 426 ASP Chi-restraints excluded: chain M residue 502 LEU Chi-restraints excluded: chain M residue 555 ILE Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 8 ARG Chi-restraints excluded: chain N residue 67 GLU Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 96 ASP Chi-restraints excluded: chain N residue 104 THR Chi-restraints excluded: chain O residue 185 MET Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 235 THR Chi-restraints excluded: chain O residue 249 LEU Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 128 ILE Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 78 SER Chi-restraints excluded: chain Q residue 152 SER Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 453 THR Chi-restraints excluded: chain S residue 30 THR Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 104 LYS Chi-restraints excluded: chain U residue 9 LEU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 66 VAL Chi-restraints excluded: chain U residue 79 GLU Chi-restraints excluded: chain V residue 6 LEU Chi-restraints excluded: chain V residue 16 THR Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 60 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain W residue 114 THR Chi-restraints excluded: chain X residue 88 LYS Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain Z residue 59 ASN Chi-restraints excluded: chain Z residue 68 LEU Chi-restraints excluded: chain a residue 77 LEU Chi-restraints excluded: chain a residue 123 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 173 THR Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 79 VAL Chi-restraints excluded: chain b residue 91 THR Chi-restraints excluded: chain b residue 108 ASP Chi-restraints excluded: chain b residue 119 LEU Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 127 ASN Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 130 GLU Chi-restraints excluded: chain e residue 72 ASP Chi-restraints excluded: chain e residue 83 ASP Chi-restraints excluded: chain e residue 104 THR Chi-restraints excluded: chain e residue 113 ARG Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 71 ARG Chi-restraints excluded: chain g residue 22 SER Chi-restraints excluded: chain g residue 69 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain i residue 62 THR Chi-restraints excluded: chain i residue 149 ILE Chi-restraints excluded: chain i residue 187 MET Chi-restraints excluded: chain i residue 212 THR Chi-restraints excluded: chain i residue 280 THR Chi-restraints excluded: chain i residue 318 GLU Chi-restraints excluded: chain i residue 336 VAL Chi-restraints excluded: chain k residue 57 ASN Chi-restraints excluded: chain l residue 229 LEU Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 352 ASP Chi-restraints excluded: chain l residue 373 LEU Chi-restraints excluded: chain l residue 498 PHE Chi-restraints excluded: chain l residue 500 LEU Chi-restraints excluded: chain l residue 544 MET Chi-restraints excluded: chain l residue 600 THR Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 67 VAL Chi-restraints excluded: chain m residue 72 THR Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 126 VAL Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 169 MET Chi-restraints excluded: chain n residue 42 SER Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 62 GLN Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 113 THR Chi-restraints excluded: chain r residue 114 GLU Chi-restraints excluded: chain r residue 123 GLU Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 179 ILE Chi-restraints excluded: chain r residue 206 LYS Chi-restraints excluded: chain r residue 299 VAL Chi-restraints excluded: chain r residue 336 ARG Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain r residue 414 THR Chi-restraints excluded: chain r residue 440 HIS Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 40 VAL Chi-restraints excluded: chain s residue 87 VAL Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 286 MET Chi-restraints excluded: chain s residue 288 LEU Chi-restraints excluded: chain s residue 300 LEU Chi-restraints excluded: chain u residue 98 ARG Chi-restraints excluded: chain w residue 48 ARG Chi-restraints excluded: chain w residue 50 THR Chi-restraints excluded: chain w residue 109 SER Chi-restraints excluded: chain w residue 159 LEU Chi-restraints excluded: chain w residue 203 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 253 CYS Chi-restraints excluded: chain w residue 347 VAL Chi-restraints excluded: chain w residue 352 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 507 optimal weight: 3.9990 chunk 680 optimal weight: 0.9990 chunk 195 optimal weight: 9.9990 chunk 588 optimal weight: 3.9990 chunk 94 optimal weight: 7.9990 chunk 177 optimal weight: 0.9990 chunk 639 optimal weight: 4.9990 chunk 267 optimal weight: 0.5980 chunk 656 optimal weight: 10.0000 chunk 80 optimal weight: 3.9990 chunk 117 optimal weight: 0.5980 overall best weight: 1.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 93 ASN K 78 HIS K 79 HIS K 90 ASN ** M 598 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 GLN V 134 GLN a 189 ASN f 61 GLN h 25 GLN i 197 ASN ** l 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 351 ASN ** l 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 GLN v 54 GLN v 110 GLN w 202 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.122043 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3022 r_free = 0.3022 target = 0.100803 restraints weight = 91562.865| |-----------------------------------------------------------------------------| r_work (start): 0.2992 rms_B_bonded: 1.16 r_work: 0.2892 rms_B_bonded: 1.73 restraints_weight: 0.5000 r_work: 0.2798 rms_B_bonded: 2.94 restraints_weight: 0.2500 r_work (final): 0.2798 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2818 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2818 r_free = 0.2818 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.61 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2817 r_free = 0.2817 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.71 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2817 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8617 moved from start: 0.1674 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 69871 Z= 0.192 Angle : 0.550 12.533 94459 Z= 0.275 Chirality : 0.041 0.193 10191 Planarity : 0.005 0.057 11771 Dihedral : 11.981 178.248 10838 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.82 % Favored : 96.13 % Rotamer: Outliers : 2.68 % Allowed : 23.09 % Favored : 74.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % 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: 1.08 (0.09), residues: 8173 helix: 1.77 (0.08), residues: 4260 sheet: 0.13 (0.25), residues: 430 loop : -0.51 (0.10), residues: 3483 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP w 353 HIS 0.016 0.001 HIS K 78 PHE 0.032 0.001 PHE i 292 TYR 0.026 0.001 TYR G 147 ARG 0.013 0.000 ARG J 179 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 30719.94 seconds wall clock time: 530 minutes 59.40 seconds (31859.40 seconds total)