Starting phenix.real_space_refine on Fri Feb 16 04:40:04 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v2k_31646/02_2024/7v2k_31646_updated.pdb" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 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 38 5.49 5 Mg 1 5.21 5 S 472 5.16 5 C 43215 2.51 5 N 11123 2.21 5 O 12002 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 67": "OE1" <-> "OE2" Residue "A GLU 119": "OE1" <-> "OE2" Residue "A GLU 121": "OE1" <-> "OE2" Residue "A GLU 129": "OE1" <-> "OE2" Residue "A GLU 268": "OE1" <-> "OE2" Residue "A GLU 298": "OE1" <-> "OE2" Residue "E GLU 27": "OE1" <-> "OE2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "H GLU 22": "OE1" <-> "OE2" Residue "I GLU 62": "OE1" <-> "OE2" Residue "J ARG 85": "NH1" <-> "NH2" Residue "J GLU 158": "OE1" <-> "OE2" Residue "J GLU 188": "OE1" <-> "OE2" Residue "J ARG 212": "NH1" <-> "NH2" Residue "J PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 100": "OE1" <-> "OE2" Residue "M GLU 211": "OE1" <-> "OE2" Residue "M GLU 310": "OE1" <-> "OE2" Residue "M GLU 468": "OE1" <-> "OE2" Residue "M GLU 647": "OE1" <-> "OE2" Residue "N GLU 50": "OE1" <-> "OE2" Residue "N GLU 136": "OE1" <-> "OE2" Residue "O GLU 58": "OE1" <-> "OE2" Residue "O GLU 64": "OE1" <-> "OE2" Residue "O GLU 72": "OE1" <-> "OE2" Residue "P TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 194": "OE1" <-> "OE2" Residue "Q GLU 42": "OE1" <-> "OE2" Residue "Q GLU 121": "OE1" <-> "OE2" Residue "T GLU 78": "OE1" <-> "OE2" Residue "T GLU 105": "OE1" <-> "OE2" Residue "U GLU 79": "OE1" <-> "OE2" Residue "V GLU 131": "OE1" <-> "OE2" Residue "W GLU 56": "OE1" <-> "OE2" Residue "W GLU 63": "OE1" <-> "OE2" Residue "W GLU 78": "OE1" <-> "OE2" Residue "W PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 77": "OE1" <-> "OE2" Residue "a GLU 155": "OE1" <-> "OE2" Residue "c GLU 63": "OE1" <-> "OE2" Residue "d GLU 50": "OE1" <-> "OE2" Residue "d GLU 53": "OE1" <-> "OE2" Residue "d GLU 67": "OE1" <-> "OE2" Residue "d GLU 101": "OE1" <-> "OE2" Residue "h GLU 37": "OE1" <-> "OE2" Residue "j GLU 68": "OE1" <-> "OE2" Residue "l GLU 238": "OE1" <-> "OE2" Residue "l GLU 445": "OE1" <-> "OE2" Residue "l GLU 559": "OE1" <-> "OE2" Residue "m GLU 139": "OE1" <-> "OE2" Residue "n PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 54": "OE1" <-> "OE2" Residue "o GLU 22": "OE1" <-> "OE2" Residue "o GLU 118": "OE1" <-> "OE2" Residue "p GLU 54": "OE1" <-> "OE2" Residue "r GLU 335": "OE1" <-> "OE2" Residue "s GLU 24": "OE1" <-> "OE2" Residue "s ARG 25": "NH1" <-> "NH2" Residue "s GLU 253": "OE1" <-> "OE2" Residue "v GLU 16": "OE1" <-> "OE2" Residue "v GLU 105": "OE1" <-> "OE2" Residue "w GLU 160": "OE1" <-> "OE2" Residue "w GLU 251": "OE1" <-> "OE2" Residue "w GLU 254": "OE1" <-> "OE2" Residue "w GLU 267": "OE1" <-> "OE2" Residue "w GLU 271": "OE1" <-> "OE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 66880 Number of models: 1 Model: "" Number of chains: 67 Chain: "A" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3318 Classifications: {'peptide': 431} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 409} 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': 1, 'PTRANS': 9, 'TRANS': 145} Chain: "E" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 971 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "F" Number of atoms: 691 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 691 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 4, 'TRANS': 81} 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: 2615 Number of conformers: 1 Conformer: "" Number of residues, atoms: 331, 2615 Classifications: {'peptide': 331} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 22, 'TRANS': 308} Chain breaks: 1 Unresolved non-hydrogen bonds: 40 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 38 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "K" Number of atoms: 355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 355 Classifications: {'peptide': 42} Link IDs: {'PTRANS': 3, 'TRANS': 38} 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: 3377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 419, 3377 Classifications: {'peptide': 419} Link IDs: {'PTRANS': 27, 'TRANS': 391} Chain breaks: 2 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: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 567 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} 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: 695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 695 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Y" Number of atoms: 600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 600 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 6, 'TRANS': 63} Chain: "Z" Number of atoms: 674 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 674 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "a" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1165 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 10, 'TRANS': 129} Chain: "b" Number of atoms: 879 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 879 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 11, 'TRANS': 91} Chain breaks: 1 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: 890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 890 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 10, 'TRANS': 96} Chain: "f" Number of atoms: 342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 342 Classifications: {'peptide': 42} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 40} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "g" Number of atoms: 1000 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 1000 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 11, 'TRANS': 109} 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: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 800 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 4, 'TRANS': 94} Chain breaks: 1 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: 4720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 603, 4720 Classifications: {'peptide': 603} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 28, 'TRANS': 574} Unresolved non-hydrogen bonds: 69 Unresolved non-hydrogen angles: 88 Unresolved non-hydrogen dihedrals: 59 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 28 Chain: "m" Number of atoms: 919 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 919 Classifications: {'peptide': 129} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 2, 'TRANS': 126} Chain breaks: 1 Unresolved non-hydrogen bonds: 43 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TYR:plan': 2, 'TRP:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 32 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: 2394 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2394 Classifications: {'peptide': 303} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 281} Chain breaks: 1 Chain: "u" Number of atoms: 1398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1398 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 12, 'TRANS': 158} Chain: "v" Number of atoms: 998 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 998 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 51 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 3, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 45 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: 107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 107 Unusual residues: {'PEE': 1, 'PLX': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 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: "J" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'NDP': 1} Classifications: {'undetermined': 1} 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: "N" 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: "O" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 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: "U" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 103 Unusual residues: {'PEE': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} 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: 91 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 91 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 9 Chain: "e" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "i" Number of atoms: 118 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 118 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 34 Unresolved non-hydrogen angles: 34 Unresolved non-hydrogen dihedrals: 34 Chain: "j" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "l" Number of atoms: 338 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 338 Unusual residues: {'CDL': 2, 'PEE': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 15 Chain: "m" 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: "n" Number of atoms: 130 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 130 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 22 Chain: "r" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Chain: "s" Number of atoms: 79 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 79 Unusual residues: {' UQ': 1, 'PEE': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {' UQ:plan-11': 1, ' 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: 35 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 2706 SG CYS A 382 48.686 49.515 174.541 1.00 23.25 S ATOM 3048 SG CYS A 425 48.014 46.170 180.305 1.00 7.03 S ATOM 2726 SG CYS A 385 45.370 45.208 174.566 1.00 7.77 S ATOM 2687 SG CYS A 379 43.582 50.192 178.758 1.00 6.75 S ATOM 3949 SG CYS B 113 37.674 66.829 140.652 1.00 9.85 S ATOM 3968 SG CYS B 116 42.823 64.220 144.188 1.00 23.25 S ATOM 3991 SG CYS B 119 43.856 66.995 138.752 1.00 8.62 S ATOM 4320 SG CYS B 162 41.016 61.272 139.363 1.00 23.25 S ATOM 4018 SG CYS B 123 49.872 69.692 134.341 1.00 23.25 S ATOM 4244 SG CYS B 152 48.002 68.292 128.389 1.00 23.25 S ATOM 4291 SG CYS B 158 45.969 64.455 133.285 1.00 23.25 S ATOM 4270 SG CYS B 155 52.039 64.450 131.602 1.00 23.25 S ATOM 5712 SG CYS C 166 54.773 68.557 123.643 1.00 14.97 S ATOM 4984 SG CYS C 72 54.997 69.863 117.910 1.00 14.51 S ATOM 4978 SG CYS C 71 59.972 67.788 120.585 1.00 10.38 S ATOM 5482 SG CYS C 136 57.020 72.872 123.076 1.00 10.85 S ATOM 14794 SG CYS M 131 42.169 63.978 156.230 1.00 8.91 S ATOM 14773 SG CYS M 128 45.504 59.263 152.976 1.00 8.55 S ATOM 14834 SG CYS M 137 47.845 62.421 158.188 1.00 23.25 S ATOM 15166 SG CYS M 179 45.985 62.465 169.420 1.00 9.06 S ATOM 15520 SG CYS M 226 43.177 65.387 165.129 1.00 3.95 S ATOM 15190 SG CYS M 182 40.844 65.172 171.353 1.00 4.94 S ATOM 15143 SG CYS M 176 40.619 60.207 167.490 1.00 13.07 S ATOM 14391 SG CYS M 78 57.528 56.963 172.861 1.00 0.62 S ATOM 14492 SG CYS M 92 55.912 59.163 175.134 1.00 7.84 S ATOM 14280 SG CYS M 64 51.561 59.376 172.947 1.00 13.07 S ATOM 14366 SG CYS M 75 52.587 57.784 170.139 1.00 20.04 S ATOM 21329 SG CYS O 135 32.069 32.357 182.273 1.00 29.68 S ATOM 21363 SG CYS O 140 32.120 28.947 183.606 1.00 36.80 S ATOM 21643 SG CYS O 176 36.478 33.516 184.848 1.00 31.41 S ATOM 21666 SG CYS O 180 37.279 30.195 185.956 1.00 44.96 S ATOM 28324 SG CYS T 86 30.003 53.599 148.168 1.00 9.97 S ATOM 28502 SG CYS T 111 31.174 56.946 149.070 1.00 9.25 S Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.50 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.50 Time building chain proxies: 25.16, per 1000 atoms: 0.38 Number of scatterers: 66880 At special positions: 0 Unit cell: (213.766, 223.434, 230.953, 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 472 16.00 P 38 15.00 Mg 1 11.99 O 12002 8.00 N 11123 7.00 C 43215 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS F 24 " - pdb=" SG CYS F 58 " distance=2.04 Simple disulfide: pdb=" SG CYS V 95 " - pdb=" SG CYS V 115 " distance=2.06 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=1.75 Simple disulfide: pdb=" SG CYS u 88 " - pdb=" SG CYS u 100 " distance=2.03 Simple disulfide: pdb=" SG CYS v 69 " - pdb=" SG CYS v 80 " 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 Atom "HETATM66851 O2 UQ s 403 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=5, symmetry=0 Number of additional bonds: simple=5, symmetry=0 Coordination: Other bonds: Time building additional restraints: 19.53 Conformation dependent library (CDL) restraints added in 9.0 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES M 803 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 75 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 78 " 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 176 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 140 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb=" SF4 A 501 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " 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="FE3 SF4 B 301 " - pdb=" SG CYS B 119 " pdb="FE1 SF4 B 301 " - pdb=" SG CYS B 113 " pdb=" SF4 B 302 " pdb="FE2 SF4 B 302 " - pdb=" SG CYS B 152 " pdb="FE4 SF4 B 302 " - pdb=" SG CYS B 155 " pdb="FE1 SF4 B 302 " - pdb=" SG CYS B 123 " 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="FE3 SF4 C 301 " - pdb=" SG CYS C 71 " pdb="FE4 SF4 C 301 " - pdb=" SG CYS C 136 " pdb="FE2 SF4 C 301 " - pdb=" SG CYS C 72 " pdb="FE3 SF4 C 301 " - pdb=" NE2 HIS Q 223 " 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 150 " pdb="ZN ZN T 150 " - pdb=" NE2 HIS T 95 " pdb="ZN ZN T 150 " - pdb=" SG CYS T 86 " pdb="ZN ZN T 150 " - pdb=" SG CYS T 111 " 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15348 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 345 helices and 28 sheets defined 53.3% alpha, 4.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.58 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 58 Processing helix chain 'A' and resid 65 through 71 Processing helix chain 'A' and resid 73 through 82 Processing helix chain 'A' and resid 95 through 103 removed outlier: 3.592A pdb=" N ASN A 103 " --> pdb=" O TRP A 99 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 132 Processing helix chain 'A' and resid 135 through 149 Processing helix chain 'A' and resid 163 through 178 Processing helix chain 'A' and resid 205 through 207 No H-bonds generated for 'chain 'A' and resid 205 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: 3.794A 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 264 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 329 through 334 removed outlier: 5.075A pdb=" N THR A 334 " --> pdb=" O SER A 330 " (cutoff:3.500A) 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: 3.856A pdb=" N LYS A 401 " --> pdb=" O ALA A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 419 removed outlier: 4.267A pdb=" N ASP A 410 " --> pdb=" O PRO A 406 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N SER A 411 " --> pdb=" O ALA A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 427 through 457 Proline residue: A 434 - end of helix Proline residue: A 444 - end of helix Processing helix chain 'B' and resid 50 through 62 Processing helix chain 'B' and resid 64 through 77 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 211 removed outlier: 5.850A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LEU B 210 " --> pdb=" O GLN B 206 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N TYR B 211 " --> pdb=" O ALA B 207 " (cutoff:3.500A) Processing helix chain 'C' and resid 42 through 59 removed outlier: 3.518A pdb=" N VAL C 47 " --> pdb=" O GLY C 43 " (cutoff:3.500A) 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 190 through 195 Processing helix chain 'E' and resid 25 through 49 Proline residue: E 44 - end of helix Processing helix chain 'E' and resid 56 through 70 removed outlier: 3.994A 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: 4.328A 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 47 removed outlier: 5.014A pdb=" N GLY F 32 " --> pdb=" O GLY F 29 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N TYR F 41 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 5.737A pdb=" N VAL F 42 " --> pdb=" O LYS F 39 " (cutoff:3.500A) 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 96 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 136 Processing helix chain 'G' and resid 141 through 152 Processing helix chain 'H' and resid 20 through 37 removed outlier: 4.057A 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 66 through 72 Processing helix chain 'H' and resid 77 through 97 Processing helix chain 'I' and resid 6 through 16 Processing helix chain 'I' and resid 21 through 23 No H-bonds generated for 'chain 'I' and resid 21 through 23' Processing helix chain 'I' and resid 45 through 47 No H-bonds generated for 'chain 'I' and resid 45 through 47' Processing helix chain 'I' and resid 54 through 57 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: 4.216A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N MET J 76 " --> pdb=" O HIS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 97 removed outlier: 4.757A pdb=" N HIS J 93 " --> pdb=" O TYR J 89 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N LEU J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ARG J 95 " --> pdb=" O THR J 91 " (cutoff:3.500A) Proline residue: J 96 - end of helix Processing helix chain 'J' and resid 113 through 119 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 212 through 223 removed outlier: 3.527A pdb=" N PHE J 217 " --> pdb=" O PHE J 213 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N MET J 220 " --> pdb=" O TYR J 216 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ARG J 221 " --> pdb=" O PHE J 217 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N TRP J 222 " --> pdb=" O ALA J 218 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N PHE J 223 " --> pdb=" O SER J 219 " (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 273 through 283 Processing helix chain 'J' and resid 295 through 307 removed outlier: 3.792A pdb=" N VAL J 307 " --> pdb=" O ARG J 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 316 through 323 Processing helix chain 'J' and resid 335 through 338 Processing helix chain 'J' and resid 345 through 356 removed outlier: 4.808A pdb=" N ILE J 350 " --> pdb=" O GLU J 346 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU J 351 " --> pdb=" O LEU J 347 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N ARG J 355 " --> pdb=" O GLU J 351 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N HIS J 356 " --> pdb=" O VAL J 352 " (cutoff:3.500A) Processing helix chain 'K' and resid 76 through 80 Processing helix chain 'K' and resid 85 through 96 removed outlier: 4.440A pdb=" N LYS K 95 " --> pdb=" O VAL K 91 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N PHE K 96 " --> pdb=" O GLU K 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 71 No H-bonds generated for 'chain 'L' and resid 69 through 71' Processing helix chain 'L' and resid 131 through 141 Processing helix chain 'L' and resid 161 through 164 Processing helix chain 'M' and resid 49 through 56 removed outlier: 3.748A 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: 3.540A pdb=" N ILE M 222 " --> pdb=" O SER M 219 " (cutoff:3.500A) removed outlier: 3.813A 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 298 removed outlier: 4.987A pdb=" N TYR M 294 " --> pdb=" O THR M 290 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ASP M 295 " --> pdb=" O ARG M 291 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N GLY M 296 " --> pdb=" O PHE M 292 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LEU M 297 " --> pdb=" O ALA M 293 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS M 298 " --> pdb=" O TYR M 294 " (cutoff:3.500A) Processing helix chain 'M' and resid 319 through 332 removed outlier: 3.551A pdb=" N MET M 329 " --> pdb=" O ARG M 325 " (cutoff:3.500A) 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 360 Processing helix chain 'M' and resid 382 through 385 Processing helix chain 'M' and resid 392 through 396 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 457 removed outlier: 3.738A pdb=" N SER M 457 " --> pdb=" O ASP M 454 " (cutoff:3.500A) Processing helix chain 'M' and resid 461 through 468 Processing helix chain 'M' and resid 478 through 482 Processing helix chain 'M' and resid 486 through 504 Processing helix chain 'M' and resid 522 through 528 Processing helix chain 'M' and resid 535 through 539 Processing helix chain 'M' and resid 589 through 591 No H-bonds generated for 'chain 'M' and resid 589 through 591' Processing helix chain 'M' and resid 619 through 629 Processing helix chain 'M' and resid 639 through 649 Processing helix chain 'M' and resid 651 through 653 No H-bonds generated for 'chain 'M' and resid 651 through 653' Processing helix chain 'M' and resid 665 through 672 Processing helix chain 'M' and resid 691 through 695 removed outlier: 3.638A pdb=" N TYR M 695 " --> pdb=" O LYS M 692 " (cutoff:3.500A) Processing helix chain 'M' and resid 699 through 702 No H-bonds generated for 'chain 'M' and resid 699 through 702' Processing helix chain 'M' and resid 705 through 715 Processing helix chain 'N' and resid 3 through 17 removed outlier: 3.627A 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 Processing helix chain 'O' and resid 75 through 90 removed outlier: 3.566A pdb=" N ALA O 78 " --> pdb=" O LYS O 75 " (cutoff:3.500A) removed outlier: 4.161A 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 105 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 180 through 182 No H-bonds generated for 'chain 'O' and resid 180 through 182' Processing helix chain 'O' and resid 198 through 210 Processing helix chain 'P' and resid 52 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 3.542A pdb=" N VAL P 93 " --> pdb=" O PRO P 90 " (cutoff:3.500A) removed outlier: 4.870A 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: 3.786A pdb=" N TRP P 165 " --> pdb=" O ALA P 162 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU P 167 " --> pdb=" O ASN P 164 " (cutoff:3.500A) removed outlier: 3.905A 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 48 removed outlier: 3.847A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLY Q 48 " --> pdb=" O ALA Q 44 " (cutoff:3.500A) Processing helix chain 'Q' and resid 120 through 126 removed outlier: 3.665A pdb=" N GLU Q 125 " --> pdb=" O GLU Q 121 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N TYR Q 126 " --> pdb=" O LYS Q 122 " (cutoff:3.500A) Processing helix chain 'Q' and resid 129 through 139 Proline residue: Q 134 - end of helix removed outlier: 4.093A pdb=" N ASP Q 137 " --> pdb=" O LEU Q 133 " (cutoff:3.500A) removed outlier: 3.635A 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: 4.232A pdb=" N GLU Q 206 " --> pdb=" O TRP Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 240 through 248 Processing helix chain 'Q' and resid 251 through 262 Processing helix chain 'Q' and resid 266 through 272 Processing helix chain 'Q' and resid 280 through 286 Processing helix chain 'Q' and resid 290 through 296 removed outlier: 4.443A 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 373 Processing helix chain 'Q' and resid 375 through 386 Processing helix chain 'Q' and resid 427 through 438 removed outlier: 4.434A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 454 removed outlier: 4.340A pdb=" N VAL Q 448 " --> pdb=" O LEU Q 444 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ALA Q 449 " --> pdb=" O ALA Q 445 " (cutoff:3.500A) Processing helix chain 'Q' and resid 458 through 462 Processing helix chain 'S' and resid 2 through 30 Proline residue: S 7 - end of helix removed outlier: 3.734A pdb=" N ILE S 18 " --> pdb=" O CYS S 15 " (cutoff:3.500A) Proline residue: S 19 - end of helix removed outlier: 4.119A pdb=" N THR S 30 " --> pdb=" O HIS S 27 " (cutoff:3.500A) Processing helix chain 'S' and resid 43 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 50 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 3 through 13 Processing helix chain 'U' and resid 17 through 34 Proline residue: U 33 - end of helix Processing helix chain 'U' and resid 39 through 47 Processing helix chain 'U' and resid 79 through 83 Processing helix chain 'V' and resid 4 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 removed outlier: 3.908A pdb=" N THR V 121 " --> pdb=" O TYR V 117 " (cutoff:3.500A) Processing helix chain 'W' and resid 32 through 99 Proline residue: W 73 - end of helix removed outlier: 3.832A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 124 No H-bonds generated for 'chain 'W' and resid 121 through 124' Processing helix chain 'W' and resid 130 through 142 removed outlier: 6.255A pdb=" N PHE W 140 " --> pdb=" O ALA W 136 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N ILE W 141 " --> pdb=" O THR W 137 " (cutoff:3.500A) Processing helix chain 'X' and resid 76 through 89 Processing helix chain 'X' and resid 112 through 126 Processing helix chain 'X' and resid 132 through 137 removed outlier: 4.018A pdb=" N LYS X 137 " --> pdb=" O ILE X 133 " (cutoff:3.500A) Processing helix chain 'X' and resid 141 through 152 Processing helix chain 'Y' and resid 52 through 75 Processing helix chain 'Y' and resid 78 through 81 No H-bonds generated for 'chain 'Y' and resid 78 through 81' Processing helix chain 'Y' and resid 89 through 91 No H-bonds generated for 'chain 'Y' and resid 89 through 91' Processing helix chain '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 37 Processing helix chain 'Z' and resid 47 through 53 removed outlier: 3.532A pdb=" N ALA Z 50 " --> pdb=" O ARG Z 47 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N TRP Z 51 " --> pdb=" O ASN Z 48 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG Z 52 " --> 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 89 Processing helix chain 'a' and resid 62 through 92 Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 109 through 111 No H-bonds generated for 'chain 'a' and resid 109 through 111' 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 65 through 73 removed outlier: 3.526A pdb=" N VAL b 72 " --> pdb=" O SER b 68 " (cutoff:3.500A) Processing helix chain 'b' and resid 76 through 88 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 109 through 111 No H-bonds generated for 'chain 'c' and resid 109 through 111' Processing helix chain 'c' and resid 126 through 149 Processing helix chain 'c' and resid 174 through 176 No H-bonds generated for 'chain 'c' and resid 174 through 176' Processing helix chain 'd' and resid 29 through 58 removed outlier: 4.748A pdb=" N ARG d 43 " --> pdb=" O LEU d 39 " (cutoff:3.500A) Proline residue: d 44 - end of helix Processing helix chain 'd' and resid 74 through 76 No H-bonds generated for 'chain 'd' and resid 74 through 76' Processing helix chain 'd' and resid 82 through 124 removed outlier: 3.605A pdb=" N GLY d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N GLU d 119 " --> pdb=" O GLN d 115 " (cutoff:3.500A) removed outlier: 7.390A pdb=" N SER d 120 " --> pdb=" O ARG d 116 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N TYR d 121 " --> pdb=" O GLU d 117 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N ARG d 122 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N GLN d 123 " --> pdb=" O GLU d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 174 Processing helix chain 'e' and resid 80 through 94 Processing helix chain 'e' and resid 98 through 107 removed outlier: 3.692A pdb=" N SER e 103 " --> pdb=" O LEU e 99 " (cutoff:3.500A) Processing helix chain 'e' and resid 115 through 132 removed outlier: 3.564A pdb=" N ALA e 131 " --> pdb=" O LYS e 127 " (cutoff:3.500A) 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 18 through 22 Processing helix chain 'g' and resid 31 through 50 Processing helix chain 'g' and resid 60 through 98 Processing helix chain 'g' and resid 100 through 102 No H-bonds generated for 'chain 'g' and resid 100 through 102' Processing helix chain 'g' and resid 111 through 113 No H-bonds generated for 'chain 'g' and resid 111 through 113' 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 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 45 removed outlier: 3.645A pdb=" N ILE i 41 " --> pdb=" O LEU i 37 " (cutoff:3.500A) Proline residue: i 42 - end of helix Processing helix chain 'i' and resid 50 through 80 Processing helix chain 'i' and resid 94 through 106 Processing helix chain 'i' and resid 113 through 121 removed outlier: 4.201A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.828A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N ALA i 137 " --> pdb=" O TRP i 133 " (cutoff:3.500A) Proline residue: i 138 - end of helix Processing helix chain 'i' and resid 146 through 148 No H-bonds generated for 'chain 'i' and resid 146 through 148' Processing helix chain 'i' and resid 151 through 171 removed outlier: 3.807A pdb=" N LEU i 170 " --> pdb=" O GLY i 166 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 191 Processing helix chain 'i' and resid 198 through 221 Processing helix chain 'i' and resid 227 through 235 removed outlier: 3.517A pdb=" N HIS i 232 " --> pdb=" O LEU i 228 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N ASN i 235 " --> pdb=" O SER i 231 " (cutoff:3.500A) Processing helix chain 'i' and resid 238 through 251 Processing helix chain 'i' and resid 258 through 272 Proline residue: i 262 - end of helix Processing helix chain 'i' and resid 277 through 300 removed outlier: 4.387A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 3.994A 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 340 through 345 Processing helix chain 'j' and resid 2 through 26 Proline residue: j 25 - end of helix Processing helix chain 'j' and resid 54 through 78 Proline residue: j 74 - end of helix removed outlier: 5.832A pdb=" N TRP j 77 " --> pdb=" O LEU j 73 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 107 Processing helix chain 'k' and resid 3 through 21 Processing helix chain 'k' and resid 26 through 50 Processing helix chain 'k' and resid 55 through 85 Proline residue: k 60 - end of helix Processing helix chain 'k' and resid 90 through 92 No H-bonds generated for 'chain 'k' and resid 90 through 92' Processing helix chain 'l' and resid 3 through 23 removed outlier: 4.203A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N THR l 16 " --> pdb=" O LEU l 12 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ILE l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) Proline residue: l 18 - end of helix removed outlier: 4.742A pdb=" N ASN l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 25 through 28 Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.533A 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: 4.002A pdb=" N TRP l 106 " --> pdb=" O GLU l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 114 through 132 Processing helix chain 'l' and resid 137 through 155 removed outlier: 3.502A pdb=" N GLY l 148 " --> pdb=" O TRP l 144 " (cutoff:3.500A) Processing helix chain 'l' and resid 162 through 193 removed outlier: 3.995A pdb=" N GLY l 181 " --> pdb=" O ILE l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 198 through 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: 4.129A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.371A 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 252 through 262 removed outlier: 4.461A pdb=" N GLY l 256 " --> pdb=" O VAL l 253 " (cutoff:3.500A) Processing helix chain 'l' and resid 264 through 267 No H-bonds generated for 'chain 'l' and resid 264 through 267' Processing helix chain 'l' and resid 272 through 294 removed outlier: 4.412A pdb=" N THR l 294 " --> pdb=" O LEU l 290 " (cutoff:3.500A) Processing helix chain 'l' and resid 298 through 319 Processing helix chain 'l' and resid 322 through 349 removed outlier: 3.656A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (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 381 Processing helix chain 'l' and resid 387 through 400 removed outlier: 4.079A pdb=" N SER l 391 " --> pdb=" O THR l 387 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEU l 394 " --> pdb=" O TYR l 390 " (cutoff:3.500A) Processing helix chain 'l' and resid 406 through 431 Processing helix chain 'l' and resid 448 through 471 removed outlier: 3.559A pdb=" N LEU l 457 " --> pdb=" O SER l 453 " (cutoff:3.500A) removed outlier: 6.033A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N PHE l 466 " --> pdb=" O ILE l 462 " (cutoff:3.500A) Processing helix chain 'l' and resid 484 through 487 No H-bonds generated for 'chain 'l' and resid 484 through 487' Processing helix chain 'l' and resid 489 through 509 removed outlier: 3.549A pdb=" N THR l 507 " --> pdb=" O GLU l 503 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.789A 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 547 Proline residue: l 530 - end of helix removed outlier: 4.401A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N LEU l 536 " --> pdb=" O MET l 533 " (cutoff:3.500A) Proline residue: l 537 - end of helix removed outlier: 4.467A pdb=" N SER l 543 " --> pdb=" O HIS l 540 " (cutoff:3.500A) Processing helix chain 'l' and resid 557 through 561 Processing helix chain 'l' and resid 563 through 578 Processing helix chain 'l' and resid 584 through 601 Processing helix chain 'm' and resid 5 through 21 Processing helix chain 'm' and resid 26 through 47 Processing helix chain 'm' and resid 50 through 74 removed outlier: 3.876A pdb=" N LEU m 61 " --> pdb=" O PHE m 57 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU m 65 " --> pdb=" O LEU m 61 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N VAL m 66 " --> pdb=" O GLY m 62 " (cutoff:3.500A) Processing helix chain 'm' and resid 138 through 146 removed outlier: 4.283A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 173 Processing helix chain 'n' and resid 8 through 34 removed outlier: 6.452A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N ILE n 15 " --> pdb=" O HIS n 11 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N LEU n 16 " --> pdb=" O TRP n 12 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N VAL n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) Proline residue: n 18 - end of helix removed outlier: 3.808A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'n' and resid 43 through 45 No H-bonds generated for 'chain 'n' and resid 43 through 45' 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 23 No H-bonds generated for 'chain 'o' and resid 20 through 23' Processing helix chain 'o' and resid 27 through 52 Processing helix chain 'o' and resid 63 through 73 Processing helix chain 'o' and resid 77 through 79 No H-bonds generated for 'chain 'o' and resid 77 through 79' Processing helix chain 'o' and resid 84 through 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 51 removed outlier: 3.548A pdb=" N GLU p 50 " --> pdb=" O ALA p 46 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N HIS p 51 " --> pdb=" O ARG p 47 " (cutoff:3.500A) Processing helix chain 'p' and resid 57 through 73 removed outlier: 4.792A pdb=" N LEU p 64 " --> pdb=" O ALA p 60 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ARG p 65 " --> pdb=" O THR p 61 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN p 66 " --> pdb=" O GLN p 62 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N ALA p 67 " --> pdb=" O LEU p 63 " (cutoff:3.500A) Processing helix chain 'p' and resid 95 through 97 No H-bonds generated for 'chain 'p' and resid 95 through 97' Processing helix chain 'p' and resid 102 through 106 Processing helix chain 'p' and resid 109 through 113 Processing helix chain 'p' and resid 116 through 143 removed outlier: 3.597A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LYS p 138 " --> pdb=" O GLU p 134 " (cutoff:3.500A) Processing helix chain 'p' and resid 168 through 171 No H-bonds generated for 'chain 'p' and resid 168 through 171' Processing helix chain 'r' and resid 2 through 16 Proline residue: r 7 - end of helix removed outlier: 4.183A pdb=" N LEU r 12 " --> pdb=" O THR r 8 " (cutoff:3.500A) Proline residue: r 13 - end of helix Processing helix chain 'r' and resid 23 through 42 removed outlier: 4.393A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 83 removed outlier: 3.881A pdb=" N LEU r 73 " --> pdb=" O THR r 69 " (cutoff:3.500A) Proline residue: r 74 - end of helix removed outlier: 4.407A pdb=" N SER r 82 " --> pdb=" O MET r 78 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N HIS r 83 " --> pdb=" O ALA r 79 " (cutoff:3.500A) Processing helix chain 'r' and resid 89 through 111 removed outlier: 3.569A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 135 removed outlier: 4.516A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.386A 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: 4.120A pdb=" N LEU r 143 " --> pdb=" O THR r 140 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N TYR r 152 " --> pdb=" O PHE r 149 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LEU r 158 " --> pdb=" O ALA r 155 " (cutoff:3.500A) Proline residue: r 159 - end of helix removed outlier: 3.884A 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: 4.394A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LYS r 206 " --> pdb=" O ALA r 202 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.024A 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 237 through 250 removed outlier: 4.906A pdb=" N THR r 248 " --> pdb=" O MET r 244 " (cutoff:3.500A) removed outlier: 5.586A pdb=" N ILE r 249 " --> pdb=" O ARG r 245 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LEU r 250 " --> pdb=" O ILE r 246 " (cutoff:3.500A) Processing helix chain 'r' and resid 254 through 277 removed outlier: 4.341A pdb=" N TYR r 259 " --> pdb=" O ASN r 255 " (cutoff:3.500A) Proline residue: r 260 - end of helix removed outlier: 4.120A pdb=" N ILE r 270 " --> pdb=" O MET r 266 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU r 277 " --> pdb=" O SER r 273 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.678A pdb=" N ARG r 336 " --> pdb=" O THR r 332 " (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 392 through 415 removed outlier: 3.878A pdb=" N THR r 414 " --> pdb=" O MET r 410 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 449 Proline residue: r 443 - end of helix removed outlier: 4.276A pdb=" N LEU r 449 " --> pdb=" O LEU r 445 " (cutoff:3.500A) 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: 3.823A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) 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: 4.098A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 removed outlier: 4.445A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 3.878A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 168 removed outlier: 3.517A pdb=" N THR s 168 " --> pdb=" O LEU s 165 " (cutoff:3.500A) Processing helix chain 's' and resid 174 through 177 No H-bonds generated for 'chain 's' and resid 174 through 177' Processing helix chain 's' and resid 179 through 192 Processing helix chain 's' and resid 218 through 242 Processing helix chain 's' and resid 252 through 276 Processing helix chain 's' and resid 282 through 311 removed outlier: 5.063A pdb=" N LEU s 294 " --> pdb=" O TRP s 290 " (cutoff:3.500A) Proline residue: s 295 - end of helix Proline residue: s 308 - end of helix Processing helix chain 'u' and resid 22 through 35 removed outlier: 4.873A pdb=" N HIS u 30 " --> pdb=" O LYS u 26 " (cutoff:3.500A) removed outlier: 5.873A pdb=" N HIS u 31 " --> pdb=" O ALA u 27 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 50 Processing helix chain 'u' and resid 53 through 55 No H-bonds generated for 'chain 'u' and resid 53 through 55' Processing helix chain 'u' and resid 57 through 77 Processing helix chain 'u' and resid 79 through 91 Processing helix chain 'u' and resid 101 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 27 through 29 No H-bonds generated for 'chain 'v' and resid 27 through 29' 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 124 Processing helix chain 'w' and resid 40 through 45 Processing helix chain 'w' and resid 70 through 81 Processing helix chain 'w' and resid 94 through 96 No H-bonds generated for 'chain 'w' and resid 94 through 96' 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: 3.568A pdb=" N PHE w 169 " --> pdb=" O ASP w 166 " (cutoff:3.500A) Processing helix chain 'w' and resid 181 through 197 removed outlier: 5.148A 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 243 removed outlier: 3.711A pdb=" N LYS w 242 " --> pdb=" O GLU w 238 " (cutoff:3.500A) Processing helix chain 'w' and resid 245 through 250 Processing helix chain 'w' and resid 266 through 275 Processing helix chain 'w' and resid 283 through 285 No H-bonds generated for 'chain 'w' and resid 283 through 285' Processing helix chain 'w' and resid 288 through 298 Processing helix chain 'w' and resid 301 through 304 No H-bonds generated for 'chain 'w' and resid 301 through 304' Processing helix chain 'w' and resid 306 through 309 removed outlier: 3.908A pdb=" N THR w 309 " --> pdb=" O ASN w 306 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 306 through 309' Processing helix chain 'w' and resid 321 through 332 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 240 through 244 removed outlier: 7.088A pdb=" N TYR A 112 " --> pdb=" O THR A 241 " (cutoff:3.500A) removed outlier: 8.263A pdb=" N ALA A 243 " --> pdb=" O TYR A 112 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N VAL A 114 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 7.595A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.656A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N VAL A 198 " --> pdb=" O ILE A 158 " (cutoff:3.500A) No H-bonds generated for sheet with id= A 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: 5.945A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N THR B 142 " --> pdb=" O GLU B 133 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 64 through 68 removed outlier: 6.431A pdb=" N VAL C 102 " --> pdb=" O MET C 65 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N PHE C 67 " --> pdb=" O VAL C 102 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N ILE C 104 " --> pdb=" O PHE C 67 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N VAL C 105 " --> pdb=" O TYR C 129 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N VAL C 131 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 6.385A 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 58 removed outlier: 3.513A pdb=" N GLU F 18 " --> pdb=" O ARG F 68 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'J' and resid 262 through 265 removed outlier: 6.500A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N PHE J 265 " --> pdb=" O ILE J 200 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N LYS J 202 " --> pdb=" O PHE J 265 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 6.913A 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 229 removed outlier: 3.669A pdb=" N LEU J 228 " --> pdb=" O TYR J 291 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU J 293 " --> pdb=" O LEU J 228 " (cutoff:3.500A) 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 169 through 171 Processing sheet with id= M, first strand: chain 'M' and resid 196 through 198 Processing sheet with id= N, first strand: chain 'M' and resid 246 through 251 Processing sheet with id= O, first strand: chain 'M' and resid 306 through 308 Processing sheet with id= P, first strand: chain 'M' and resid 366 through 368 removed outlier: 8.508A pdb=" N CYS M 367 " --> pdb=" O VAL M 338 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ALA M 340 " --> pdb=" O CYS M 367 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 8.215A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.433A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 7.911A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N LEU M 584 " --> pdb=" O GLY M 570 " (cutoff:3.500A) No H-bonds generated for sheet with id= P Processing sheet with id= Q, first strand: chain 'M' and resid 513 through 516 removed outlier: 7.937A pdb=" N ASN M 514 " --> pdb=" O PRO M 472 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N VAL M 474 " --> pdb=" O ASN M 514 " (cutoff:3.500A) removed outlier: 7.190A pdb=" N LEU M 516 " --> pdb=" O VAL M 474 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N LEU M 476 " --> pdb=" O LEU M 516 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N VAL M 399 " --> pdb=" O MET M 473 " (cutoff:3.500A) removed outlier: 7.910A pdb=" N VAL M 475 " --> pdb=" O VAL M 399 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU M 401 " --> pdb=" O VAL M 475 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N GLY M 477 " --> pdb=" O LEU M 401 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N VAL M 403 " --> pdb=" O GLY M 477 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N LYS M 428 " --> pdb=" O ILE M 400 " (cutoff:3.500A) removed outlier: 7.747A pdb=" N LEU M 402 " --> pdb=" O LYS M 428 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ALA M 430 " --> pdb=" O LEU M 402 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N ASP M 443 " --> pdb=" O LEU M 431 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain 'M' and resid 595 through 597 Processing sheet with id= S, first strand: chain 'N' and resid 60 through 63 removed outlier: 6.578A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N LEU N 38 " --> pdb=" O GLU N 50 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'O' and resid 169 through 174 removed outlier: 6.673A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 7.753A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N VAL O 134 " --> pdb=" O VAL O 174 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'P' and resid 110 through 118 removed outlier: 6.798A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LEU P 84 " --> pdb=" O ARG P 140 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N TYR P 146 " --> pdb=" O ILE P 88 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'P' and resid 208 through 213 Processing sheet with id= W, first strand: chain 'Q' and resid 80 through 84 removed outlier: 3.721A pdb=" N ARG Q 96 " --> pdb=" O HIS Q 112 " (cutoff:3.500A) removed outlier: 6.383A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N VAL Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'Q' and resid 394 through 402 Processing sheet with id= Y, first strand: chain 'T' and resid 83 through 86 Processing sheet with id= Z, first strand: chain 'l' and resid 62 through 67 removed outlier: 6.441A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.618A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N GLU w 254 " --> pdb=" O VAL w 204 " (cutoff:3.500A) removed outlier: 7.398A pdb=" N TYR w 206 " --> pdb=" O GLU w 254 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N LEU w 256 " --> pdb=" O TYR w 206 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N ASP w 208 " --> pdb=" O LEU w 256 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N TYR w 258 " --> pdb=" O ASP w 208 " (cutoff:3.500A) No H-bonds generated for sheet with id= AA Processing sheet with id= AB, first strand: chain 'w' and resid 84 through 86 2931 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: 19.85 Time building geometry restraints manager: 21.61 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.05 - 1.30: 10530 1.30 - 1.54: 56751 1.54 - 1.79: 741 1.79 - 2.04: 437 2.04 - 2.29: 80 Bond restraints: 68539 Sorted by residual: bond pdb=" CG PRO N 143 " pdb=" CD PRO N 143 " ideal model delta sigma weight residual 1.503 1.047 0.456 3.40e-02 8.65e+02 1.80e+02 bond pdb=" C3D NAI A 503 " pdb=" C4D NAI A 503 " ideal model delta sigma weight residual 1.524 1.261 0.263 2.00e-02 2.50e+03 1.73e+02 bond pdb=" C GLU J 210 " pdb=" N ASP J 211 " ideal model delta sigma weight residual 1.330 1.505 -0.175 1.38e-02 5.25e+03 1.61e+02 bond pdb=" C1D NAI A 503 " pdb=" C2D NAI A 503 " ideal model delta sigma weight residual 1.528 1.285 0.243 2.00e-02 2.50e+03 1.47e+02 bond pdb=" C1B NAI A 503 " pdb=" O4B NAI A 503 " ideal model delta sigma weight residual 1.397 1.630 -0.233 2.00e-02 2.50e+03 1.35e+02 ... (remaining 68534 not shown) Histogram of bond angle deviations from ideal: 73.57 - 86.04: 78 86.04 - 98.52: 1 98.52 - 111.00: 26120 111.00 - 123.47: 64233 123.47 - 135.95: 2305 Bond angle restraints: 92737 Sorted by residual: angle pdb=" N PRO N 143 " pdb=" CD PRO N 143 " pdb=" CG PRO N 143 " ideal model delta sigma weight residual 103.20 76.08 27.12 1.50e+00 4.44e-01 3.27e+02 angle pdb=" CA PRO N 143 " pdb=" CB PRO N 143 " pdb=" CG PRO N 143 " ideal model delta sigma weight residual 104.50 83.61 20.89 1.90e+00 2.77e-01 1.21e+02 angle pdb=" N MET M 173 " pdb=" CA MET M 173 " pdb=" C MET M 173 " ideal model delta sigma weight residual 111.71 123.09 -11.38 1.15e+00 7.56e-01 9.79e+01 angle pdb=" C ASP o 53 " pdb=" N PRO o 54 " pdb=" CA PRO o 54 " ideal model delta sigma weight residual 118.85 129.09 -10.24 1.09e+00 8.42e-01 8.83e+01 angle pdb=" PA NDP J 401 " pdb=" O3 NDP J 401 " pdb=" PN NDP J 401 " ideal model delta sigma weight residual 107.74 124.16 -16.42 1.95e+00 2.62e-01 7.06e+01 ... (remaining 92732 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.80: 40518 35.80 - 71.60: 1015 71.60 - 107.40: 81 107.40 - 143.20: 26 143.20 - 179.00: 18 Dihedral angle restraints: 41658 sinusoidal: 17858 harmonic: 23800 Sorted by residual: dihedral pdb=" CB CYS V 95 " pdb=" SG CYS V 95 " pdb=" SG CYS V 115 " pdb=" CB CYS V 115 " ideal model delta sinusoidal sigma weight residual -86.00 -20.44 -65.56 1 1.00e+01 1.00e-02 5.63e+01 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 63.64 -166.05 1 2.00e+01 2.50e-03 4.73e+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 96.58 -156.58 1 2.00e+01 2.50e-03 4.60e+01 ... (remaining 41655 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.135: 9843 0.135 - 0.270: 185 0.270 - 0.405: 27 0.405 - 0.541: 5 0.541 - 0.676: 2 Chirality restraints: 10062 Sorted by residual: chirality pdb=" CA MET M 173 " pdb=" N MET M 173 " pdb=" C MET M 173 " pdb=" CB MET M 173 " both_signs ideal model delta sigma weight residual False 2.51 1.83 0.68 2.00e-01 2.50e+01 1.14e+01 chirality pdb=" CA HIS r 422 " pdb=" N HIS r 422 " pdb=" C HIS r 422 " pdb=" CB HIS r 422 " both_signs ideal model delta sigma weight residual False 2.51 1.94 0.57 2.00e-01 2.50e+01 8.12e+00 chirality pdb=" CA GLN P 107 " pdb=" N GLN P 107 " pdb=" C GLN P 107 " pdb=" CB GLN P 107 " both_signs ideal model delta sigma weight residual False 2.51 1.98 0.53 2.00e-01 2.50e+01 6.97e+00 ... (remaining 10059 not shown) Planarity restraints: 11601 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C10 UQ s 403 " -0.079 2.00e-02 2.50e+03 4.50e-01 2.53e+03 pdb=" C11 UQ s 403 " -0.430 2.00e-02 2.50e+03 pdb=" C7 UQ s 403 " -0.523 2.00e-02 2.50e+03 pdb=" C8 UQ s 403 " 0.606 2.00e-02 2.50e+03 pdb=" C9 UQ s 403 " 0.427 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C12 UQ s 403 " 0.342 2.00e-02 2.50e+03 3.19e-01 1.27e+03 pdb=" C13 UQ s 403 " -0.318 2.00e-02 2.50e+03 pdb=" C14 UQ s 403 " -0.394 2.00e-02 2.50e+03 pdb=" C15 UQ s 403 " 0.001 2.00e-02 2.50e+03 pdb=" C16 UQ s 403 " 0.368 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C17 UQ s 403 " -0.309 2.00e-02 2.50e+03 2.96e-01 1.09e+03 pdb=" C18 UQ s 403 " 0.272 2.00e-02 2.50e+03 pdb=" C19 UQ s 403 " 0.385 2.00e-02 2.50e+03 pdb=" C20 UQ s 403 " -0.002 2.00e-02 2.50e+03 pdb=" C21 UQ s 403 " -0.346 2.00e-02 2.50e+03 ... (remaining 11598 not shown) Histogram of nonbonded interaction distances: 1.35 - 2.06: 20 2.06 - 2.77: 12446 2.77 - 3.48: 94729 3.48 - 4.19: 165013 4.19 - 4.90: 294685 Nonbonded interactions: 566893 Sorted by model distance: nonbonded pdb=" OE2 GLU a 95 " pdb=" O1 CDL a 201 " model vdw 1.354 2.440 nonbonded pdb=" NH1 ARG A 86 " pdb=" CD2 PHE A 339 " model vdw 1.641 3.420 nonbonded pdb=" OD1 ASN d 104 " pdb=" O THR l 73 " model vdw 1.686 3.040 nonbonded pdb=" O ARG A 48 " pdb=" NH1 ARG K 74 " model vdw 1.725 2.520 nonbonded pdb=" CD2 LEU p 19 " pdb=" CD1 LEU p 64 " model vdw 1.752 3.880 ... (remaining 566888 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 93 or (resid 94 and (name N or name CA or name \ C or name O or name CB )) or resid 95 through 96 or (resid 97 through 99 and (na \ me N or name CA or name C or name O or name CB )) or resid 100 through 101 or (r \ esid 102 and (name N or name CA or name C or name O or name CB )) or resid 103 t \ hrough 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=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.340 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 8.440 Check model and map are aligned: 0.720 Set scattering table: 0.450 Process input model: 150.440 Find NCS groups from input model: 2.480 Set up NCS constraints: 0.260 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:13.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 177.630 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 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 : 0.007 0.456 68539 Z= 0.455 Angle : 0.901 27.118 92737 Z= 0.513 Chirality : 0.053 0.676 10062 Planarity : 0.008 0.450 11601 Dihedral : 16.287 178.997 26289 Min Nonbonded Distance : 1.354 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.14 % Allowed : 3.71 % Favored : 96.16 % Rotamer: Outliers : 0.40 % Allowed : 1.37 % Favored : 98.23 % Cbeta Deviations : 0.12 % Peptide Plane: Cis-proline : 2.82 % 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: 1.05 (0.09), residues: 8065 helix: 1.59 (0.08), residues: 4234 sheet: 0.34 (0.25), residues: 427 loop : -0.35 (0.11), residues: 3404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP v 87 HIS 0.013 0.001 HIS K 78 PHE 0.034 0.001 PHE Q 211 TYR 0.055 0.001 TYR C 142 ARG 0.010 0.000 ARG b 20 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1380 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 1352 time to evaluate : 5.656 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 64 ARG cc_start: 0.6768 (tpp80) cc_final: 0.6479 (tpp80) REVERT: K 76 LEU cc_start: 0.6606 (OUTLIER) cc_final: 0.6385 (mt) REVERT: K 89 LEU cc_start: 0.8392 (mt) cc_final: 0.8157 (mt) REVERT: M 360 ARG cc_start: 0.7816 (mmm-85) cc_final: 0.7609 (mmt-90) REVERT: M 680 LEU cc_start: 0.7377 (mt) cc_final: 0.7044 (mt) REVERT: T 36 GLU cc_start: 0.7545 (mt-10) cc_final: 0.6731 (mt-10) REVERT: W 80 ASP cc_start: 0.8309 (m-30) cc_final: 0.8102 (m-30) REVERT: W 134 LEU cc_start: 0.7931 (mt) cc_final: 0.7727 (mt) REVERT: a 64 ASP cc_start: 0.7999 (m-30) cc_final: 0.7790 (m-30) REVERT: c 70 MET cc_start: 0.8093 (mmm) cc_final: 0.7855 (mmt) REVERT: c 120 SER cc_start: 0.7612 (m) cc_final: 0.7317 (t) REVERT: i 47 ASN cc_start: 0.6685 (m110) cc_final: 0.6423 (p0) REVERT: i 265 MET cc_start: 0.8732 (mmp) cc_final: 0.8416 (mmp) REVERT: i 329 MET cc_start: 0.8701 (mmp) cc_final: 0.8500 (mmp) REVERT: l 108 MET cc_start: 0.8351 (mmp) cc_final: 0.7929 (mmp) REVERT: l 385 TYR cc_start: 0.6403 (m-80) cc_final: 0.6195 (m-10) REVERT: m 139 GLU cc_start: 0.8048 (tt0) cc_final: 0.7810 (tt0) REVERT: n 9 ARG cc_start: 0.6705 (mtp180) cc_final: 0.6386 (mmp-170) REVERT: r 207 MET cc_start: 0.8665 (mmm) cc_final: 0.8410 (mmm) REVERT: u 109 GLU cc_start: 0.7511 (pp20) cc_final: 0.6966 (pp20) REVERT: v 71 ARG cc_start: 0.7612 (tmm-80) cc_final: 0.7202 (ttp-170) REVERT: v 91 GLU cc_start: 0.7576 (mm-30) cc_final: 0.7308 (mp0) REVERT: w 111 ASN cc_start: 0.8040 (t0) cc_final: 0.7708 (t0) REVERT: w 159 LEU cc_start: 0.7707 (mt) cc_final: 0.7485 (mm) outliers start: 28 outliers final: 14 residues processed: 1371 average time/residue: 1.5744 time to fit residues: 2762.5477 Evaluate side-chains 1099 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 1084 time to evaluate : 5.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain E residue 99 GLN Chi-restraints excluded: chain I residue 27 ARG Chi-restraints excluded: chain I residue 95 VAL Chi-restraints excluded: chain J residue 322 VAL Chi-restraints excluded: chain K residue 76 LEU Chi-restraints excluded: chain O residue 84 ASP Chi-restraints excluded: chain P residue 201 ASP Chi-restraints excluded: chain V residue 61 PHE Chi-restraints excluded: chain a residue 101 ILE Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain r residue 256 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 673 optimal weight: 0.9980 chunk 604 optimal weight: 0.9990 chunk 335 optimal weight: 5.9990 chunk 206 optimal weight: 8.9990 chunk 407 optimal weight: 20.0000 chunk 322 optimal weight: 5.9990 chunk 624 optimal weight: 6.9990 chunk 241 optimal weight: 6.9990 chunk 379 optimal weight: 5.9990 chunk 464 optimal weight: 10.0000 chunk 723 optimal weight: 0.0870 overall best weight: 2.8164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 168 ASN ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 95 ASN F 25 GLN F 73 GLN F 86 GLN ** G 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 110 GLN J 79 GLN J 215 ASN J 295 HIS K 106 GLN L 86 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 336 ASN M 464 GLN M 498 GLN M 569 GLN M 669 ASN M 677 GLN O 187 GLN P 105 ASN P 107 GLN Q 36 GLN Q 380 HIS S 31 ASN S 46 ASN S 61 HIS S 68 ASN T 43 GLN U 62 ASN V 134 GLN ** W 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 26 GLN c 56 ASN ** d 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 59 ASN d 91 GLN e 115 GLN i 144 GLN i 273 ASN j 82 ASN j 83 ASN k 52 HIS m 46 ASN ** o 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 30 HIS r 103 GLN r 421 HIS s 194 ASN u 64 ASN u 77 HIS ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 47 ASN v 54 GLN v 65 GLN w 65 ASN w 132 GLN w 215 GLN w 219 GLN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8170 moved from start: 0.1305 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 68539 Z= 0.308 Angle : 0.639 11.972 92737 Z= 0.322 Chirality : 0.045 0.244 10062 Planarity : 0.006 0.090 11601 Dihedral : 14.984 179.837 10334 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.84 % Favored : 96.09 % Rotamer: Outliers : 2.54 % Allowed : 10.39 % Favored : 87.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 8065 helix: 1.43 (0.08), residues: 4250 sheet: 0.24 (0.26), residues: 387 loop : -0.44 (0.11), residues: 3428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP u 86 HIS 0.013 0.002 HIS Q 223 PHE 0.032 0.002 PHE Q 204 TYR 0.054 0.002 TYR C 142 ARG 0.012 0.001 ARG a 53 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1314 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 1135 time to evaluate : 5.619 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 241 THR cc_start: 0.8887 (OUTLIER) cc_final: 0.8604 (m) REVERT: B 76 TYR cc_start: 0.8537 (OUTLIER) cc_final: 0.7956 (t80) REVERT: C 191 ARG cc_start: 0.7593 (OUTLIER) cc_final: 0.7184 (mpt180) REVERT: E 64 ARG cc_start: 0.7342 (tpp80) cc_final: 0.7091 (tpp80) REVERT: G 128 PHE cc_start: 0.5911 (p90) cc_final: 0.5703 (p90) REVERT: K 89 LEU cc_start: 0.8480 (mt) cc_final: 0.8252 (mt) REVERT: M 118 GLU cc_start: 0.8518 (OUTLIER) cc_final: 0.8157 (tt0) REVERT: M 158 ARG cc_start: 0.8639 (OUTLIER) cc_final: 0.8154 (ptt90) REVERT: M 311 LYS cc_start: 0.8279 (mppt) cc_final: 0.8068 (mtpp) REVERT: M 519 ILE cc_start: 0.8677 (pt) cc_final: 0.8471 (pt) REVERT: N 41 GLU cc_start: 0.8120 (tp30) cc_final: 0.7832 (tm-30) REVERT: O 84 ASP cc_start: 0.8044 (t0) cc_final: 0.7784 (t0) REVERT: P 183 ASP cc_start: 0.7880 (p0) cc_final: 0.7509 (p0) REVERT: Q 108 LYS cc_start: 0.8560 (OUTLIER) cc_final: 0.8091 (mtpt) REVERT: V 61 PHE cc_start: 0.5796 (t80) cc_final: 0.5403 (t80) REVERT: W 66 GLU cc_start: 0.8076 (OUTLIER) cc_final: 0.7295 (mp0) REVERT: W 80 ASP cc_start: 0.8396 (m-30) cc_final: 0.8154 (m-30) REVERT: W 134 LEU cc_start: 0.8163 (mt) cc_final: 0.7891 (mt) REVERT: a 64 ASP cc_start: 0.8014 (m-30) cc_final: 0.7741 (m-30) REVERT: c 70 MET cc_start: 0.7982 (mmm) cc_final: 0.7754 (mmt) REVERT: c 179 GLU cc_start: 0.6699 (pm20) cc_final: 0.5910 (pp20) REVERT: d 61 TYR cc_start: 0.7009 (OUTLIER) cc_final: 0.5879 (p90) REVERT: e 88 ARG cc_start: 0.8584 (OUTLIER) cc_final: 0.6895 (mpp80) REVERT: i 47 ASN cc_start: 0.6976 (m110) cc_final: 0.6532 (p0) REVERT: i 274 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7672 (mt-10) REVERT: i 329 MET cc_start: 0.8631 (mmp) cc_final: 0.8298 (mmp) REVERT: l 20 MET cc_start: 0.8584 (mtt) cc_final: 0.8135 (mtp) REVERT: l 514 LYS cc_start: 0.7509 (OUTLIER) cc_final: 0.7278 (pmtt) REVERT: m 8 ILE cc_start: 0.7650 (mp) cc_final: 0.7448 (mt) REVERT: m 139 GLU cc_start: 0.8083 (tt0) cc_final: 0.7879 (tt0) REVERT: o 88 LEU cc_start: 0.8209 (OUTLIER) cc_final: 0.7912 (tp) REVERT: r 168 GLN cc_start: 0.8900 (OUTLIER) cc_final: 0.8679 (tt0) REVERT: r 207 MET cc_start: 0.8674 (mmm) cc_final: 0.8463 (mmm) REVERT: v 71 ARG cc_start: 0.7675 (tmm-80) cc_final: 0.7298 (ttp-170) REVERT: v 91 GLU cc_start: 0.7772 (mm-30) cc_final: 0.7557 (mp0) REVERT: w 111 ASN cc_start: 0.8040 (t0) cc_final: 0.7671 (t0) REVERT: w 159 LEU cc_start: 0.7719 (mt) cc_final: 0.7510 (mm) REVERT: w 227 MET cc_start: 0.4433 (OUTLIER) cc_final: 0.3355 (tpp) outliers start: 179 outliers final: 73 residues processed: 1220 average time/residue: 1.5356 time to fit residues: 2417.5889 Evaluate side-chains 1146 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 1059 time to evaluate : 5.654 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 232 ASP Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 79 ARG Chi-restraints excluded: chain B residue 177 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 188 LYS Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 99 GLN Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain J residue 301 VAL Chi-restraints excluded: chain J residue 337 ASP Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain M residue 118 GLU Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain O residue 233 SER Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 123 GLN Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain P residue 226 LEU Chi-restraints excluded: chain Q residue 108 LYS Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 30 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain e residue 88 ARG Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain i residue 274 GLU Chi-restraints excluded: chain i residue 303 THR Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 469 SER Chi-restraints excluded: chain l residue 514 LYS Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 154 LEU Chi-restraints excluded: chain r residue 168 GLN Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 258 ASN Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 102 LYS Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 88 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 216 SER Chi-restraints excluded: chain w residue 227 MET Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 293 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 402 optimal weight: 6.9990 chunk 224 optimal weight: 4.9990 chunk 602 optimal weight: 4.9990 chunk 492 optimal weight: 10.0000 chunk 199 optimal weight: 7.9990 chunk 725 optimal weight: 0.8980 chunk 783 optimal weight: 0.8980 chunk 645 optimal weight: 5.9990 chunk 719 optimal weight: 0.9980 chunk 247 optimal weight: 1.9990 chunk 581 optimal weight: 1.9990 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 ASN F 73 GLN ** G 103 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 110 GLN J 79 GLN K 90 ASN K 106 GLN L 86 ASN M 74 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN M 677 GLN N 116 ASN O 187 GLN P 236 ASN Q 83 ASN S 68 ASN U 62 ASN V 134 GLN ** W 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS d 54 GLN d 149 HIS e 115 GLN j 83 ASN l 405 ASN m 46 ASN o 33 GLN o 126 ASN r 81 GLN r 184 HIS s 194 ASN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN v 65 GLN w 65 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8138 moved from start: 0.1400 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 68539 Z= 0.190 Angle : 0.553 10.763 92737 Z= 0.278 Chirality : 0.041 0.251 10062 Planarity : 0.005 0.077 11601 Dihedral : 13.910 179.534 10314 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 7.70 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.65 % Favored : 96.29 % Rotamer: Outliers : 2.59 % Allowed : 12.59 % Favored : 84.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 1.02 (0.09), residues: 8065 helix: 1.58 (0.08), residues: 4256 sheet: 0.26 (0.25), residues: 401 loop : -0.39 (0.11), residues: 3408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP u 86 HIS 0.008 0.001 HIS K 78 PHE 0.029 0.001 PHE i 292 TYR 0.024 0.001 TYR b 88 ARG 0.009 0.000 ARG m 173 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1297 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1114 time to evaluate : 5.697 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 76 TYR cc_start: 0.8307 (OUTLIER) cc_final: 0.7837 (t80) REVERT: C 65 MET cc_start: 0.7466 (OUTLIER) cc_final: 0.7032 (tmt) REVERT: C 191 ARG cc_start: 0.7610 (OUTLIER) cc_final: 0.7258 (mpt180) REVERT: E 69 LYS cc_start: 0.8213 (mtpp) cc_final: 0.7963 (mtpp) REVERT: G 128 PHE cc_start: 0.6005 (p90) cc_final: 0.5721 (p90) REVERT: I 16 SER cc_start: 0.8254 (OUTLIER) cc_final: 0.7981 (p) REVERT: K 89 LEU cc_start: 0.8457 (mt) cc_final: 0.8248 (mt) REVERT: L 86 ASN cc_start: 0.9105 (OUTLIER) cc_final: 0.8585 (t0) REVERT: L 105 GLU cc_start: 0.8753 (OUTLIER) cc_final: 0.8030 (tt0) REVERT: M 44 GLU cc_start: 0.7198 (OUTLIER) cc_final: 0.6996 (mp0) REVERT: M 158 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.8037 (ptt90) REVERT: M 311 LYS cc_start: 0.8307 (mppt) cc_final: 0.8103 (mtpp) REVERT: M 519 ILE cc_start: 0.8726 (pt) cc_final: 0.8493 (pt) REVERT: N 41 GLU cc_start: 0.8053 (tp30) cc_final: 0.7808 (tm-30) REVERT: N 122 GLN cc_start: 0.8301 (OUTLIER) cc_final: 0.7988 (mp-120) REVERT: V 61 PHE cc_start: 0.6010 (t80) cc_final: 0.5615 (t80) REVERT: W 66 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7354 (mp0) REVERT: W 80 ASP cc_start: 0.8326 (m-30) cc_final: 0.8096 (m-30) REVERT: W 134 LEU cc_start: 0.8175 (mt) cc_final: 0.7901 (mt) REVERT: a 64 ASP cc_start: 0.7853 (m-30) cc_final: 0.7634 (m-30) REVERT: c 70 MET cc_start: 0.7970 (mmm) cc_final: 0.7663 (mmt) REVERT: c 179 GLU cc_start: 0.6607 (pm20) cc_final: 0.5941 (pp20) REVERT: d 42 ASP cc_start: 0.7184 (OUTLIER) cc_final: 0.6573 (m-30) REVERT: d 43 ARG cc_start: 0.7423 (OUTLIER) cc_final: 0.7156 (mtp85) REVERT: h 86 LEU cc_start: 0.7786 (OUTLIER) cc_final: 0.7484 (mp) REVERT: i 47 ASN cc_start: 0.7005 (m110) cc_final: 0.6551 (p0) REVERT: i 211 MET cc_start: 0.8963 (OUTLIER) cc_final: 0.8712 (mtm) REVERT: l 20 MET cc_start: 0.8537 (mtt) cc_final: 0.8111 (mtp) REVERT: l 340 PHE cc_start: 0.8759 (OUTLIER) cc_final: 0.8512 (m-80) REVERT: l 355 ASP cc_start: 0.8259 (t0) cc_final: 0.7884 (t70) REVERT: l 514 LYS cc_start: 0.7478 (OUTLIER) cc_final: 0.7202 (pmtt) REVERT: m 33 LEU cc_start: 0.8160 (tp) cc_final: 0.7866 (tp) REVERT: o 42 ARG cc_start: 0.6370 (ttp80) cc_final: 0.6068 (ttp80) REVERT: o 88 LEU cc_start: 0.8230 (OUTLIER) cc_final: 0.7899 (tp) REVERT: r 207 MET cc_start: 0.8619 (mmm) cc_final: 0.8394 (mmm) REVERT: r 269 MET cc_start: 0.8629 (ptp) cc_final: 0.8303 (ptm) REVERT: s 274 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8252 (ttt180) REVERT: w 111 ASN cc_start: 0.8018 (t0) cc_final: 0.7579 (t0) REVERT: w 227 MET cc_start: 0.4556 (OUTLIER) cc_final: 0.3482 (tpp) REVERT: w 354 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8641 (mt) outliers start: 183 outliers final: 71 residues processed: 1205 average time/residue: 1.5287 time to fit residues: 2380.3939 Evaluate side-chains 1144 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 1053 time to evaluate : 5.607 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 292 MET Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain F residue 25 GLN Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain H residue 94 MET Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 44 GLU Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain M residue 696 MET Chi-restraints excluded: chain N residue 122 GLN Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain P residue 123 GLN Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 74 GLN Chi-restraints excluded: chain V residue 77 SER Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain b residue 86 LEU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 42 ASP Chi-restraints excluded: chain d residue 43 ARG Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain g residue 18 ASN Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain j residue 4 MET Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 78 LEU Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 340 PHE Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 411 MET Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 469 SER Chi-restraints excluded: chain l residue 514 LYS Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 154 LEU Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 88 CYS Chi-restraints excluded: chain u residue 118 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 88 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 216 SER Chi-restraints excluded: chain w residue 227 MET Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 354 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 716 optimal weight: 5.9990 chunk 545 optimal weight: 0.7980 chunk 376 optimal weight: 0.8980 chunk 80 optimal weight: 8.9990 chunk 346 optimal weight: 10.0000 chunk 486 optimal weight: 9.9990 chunk 727 optimal weight: 0.7980 chunk 770 optimal weight: 9.9990 chunk 380 optimal weight: 10.0000 chunk 689 optimal weight: 8.9990 chunk 207 optimal weight: 3.9990 overall best weight: 2.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 418 GLN C 123 GLN E 45 ASN J 79 GLN K 106 GLN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 464 GLN M 498 GLN M 677 GLN N 116 ASN O 187 GLN O 246 GLN S 68 ASN U 62 ASN V 134 GLN W 90 ASN a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS e 115 GLN h 27 HIS j 83 ASN o 75 ASN p 33 HIS p 75 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 422 HIS s 194 ASN s 230 ASN u 64 ASN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN w 65 ASN w 219 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8180 moved from start: 0.1669 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 68539 Z= 0.277 Angle : 0.597 11.156 92737 Z= 0.301 Chirality : 0.043 0.251 10062 Planarity : 0.005 0.065 11601 Dihedral : 13.449 179.868 10311 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.00 % Favored : 95.93 % Rotamer: Outliers : 3.09 % Allowed : 13.35 % Favored : 83.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 0.90 (0.09), residues: 8065 helix: 1.47 (0.08), residues: 4262 sheet: 0.28 (0.26), residues: 390 loop : -0.44 (0.11), residues: 3413 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP u 86 HIS 0.011 0.001 HIS Q 183 PHE 0.029 0.002 PHE i 292 TYR 0.029 0.002 TYR b 88 ARG 0.008 0.001 ARG Q 138 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1290 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 1072 time to evaluate : 5.786 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 76 TYR cc_start: 0.8539 (OUTLIER) cc_final: 0.7835 (t80) REVERT: C 65 MET cc_start: 0.7386 (OUTLIER) cc_final: 0.7091 (tmt) REVERT: C 191 ARG cc_start: 0.7661 (OUTLIER) cc_final: 0.7284 (mpt180) REVERT: G 128 PHE cc_start: 0.6016 (p90) cc_final: 0.5682 (p90) REVERT: I 16 SER cc_start: 0.8327 (OUTLIER) cc_final: 0.8029 (p) REVERT: J 316 ARG cc_start: 0.7779 (OUTLIER) cc_final: 0.7494 (mtp180) REVERT: K 89 LEU cc_start: 0.8475 (mt) cc_final: 0.8215 (mt) REVERT: L 105 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.8111 (tt0) REVERT: M 44 GLU cc_start: 0.7232 (OUTLIER) cc_final: 0.7023 (mp0) REVERT: M 118 GLU cc_start: 0.8550 (OUTLIER) cc_final: 0.8283 (tt0) REVERT: M 158 ARG cc_start: 0.8625 (OUTLIER) cc_final: 0.8047 (ptt90) REVERT: M 311 LYS cc_start: 0.8320 (mppt) cc_final: 0.8101 (mtpp) REVERT: M 483 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.8005 (ptm160) REVERT: N 122 GLN cc_start: 0.8287 (OUTLIER) cc_final: 0.7928 (mp-120) REVERT: Q 108 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.8324 (mtpt) REVERT: V 61 PHE cc_start: 0.6037 (t80) cc_final: 0.5735 (t80) REVERT: W 66 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7266 (mp0) REVERT: W 80 ASP cc_start: 0.8384 (m-30) cc_final: 0.8173 (m-30) REVERT: W 134 LEU cc_start: 0.8217 (mt) cc_final: 0.7927 (mt) REVERT: a 64 ASP cc_start: 0.7884 (m-30) cc_final: 0.7657 (m-30) REVERT: c 70 MET cc_start: 0.8000 (mmm) cc_final: 0.7665 (mmt) REVERT: c 148 GLU cc_start: 0.6948 (OUTLIER) cc_final: 0.6740 (tm-30) REVERT: d 42 ASP cc_start: 0.7244 (OUTLIER) cc_final: 0.6621 (m-30) REVERT: d 61 TYR cc_start: 0.7052 (OUTLIER) cc_final: 0.5811 (p90) REVERT: e 88 ARG cc_start: 0.8565 (OUTLIER) cc_final: 0.7577 (mtp85) REVERT: h 53 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7332 (tm-30) REVERT: h 86 LEU cc_start: 0.7830 (OUTLIER) cc_final: 0.7546 (mp) REVERT: i 11 MET cc_start: 0.7548 (OUTLIER) cc_final: 0.7303 (mpp) REVERT: i 47 ASN cc_start: 0.7078 (m110) cc_final: 0.6620 (p0) REVERT: i 211 MET cc_start: 0.9015 (OUTLIER) cc_final: 0.8750 (mtm) REVERT: i 274 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7627 (mt-10) REVERT: l 20 MET cc_start: 0.8607 (mtt) cc_final: 0.8119 (mtp) REVERT: l 514 LYS cc_start: 0.7522 (OUTLIER) cc_final: 0.7285 (pmtt) REVERT: m 33 LEU cc_start: 0.8227 (tp) cc_final: 0.7927 (tp) REVERT: o 88 LEU cc_start: 0.8188 (OUTLIER) cc_final: 0.7866 (tp) REVERT: r 207 MET cc_start: 0.8647 (mmm) cc_final: 0.8386 (mmm) REVERT: r 269 MET cc_start: 0.8636 (ptp) cc_final: 0.8383 (ptm) REVERT: s 274 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.8308 (ttt180) REVERT: w 111 ASN cc_start: 0.7979 (t0) cc_final: 0.7528 (t0) outliers start: 218 outliers final: 99 residues processed: 1189 average time/residue: 1.5296 time to fit residues: 2351.4636 Evaluate side-chains 1164 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 1040 time to evaluate : 5.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 282 VAL Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 99 GLN Chi-restraints excluded: chain F residue 25 GLN Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 89 ARG Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain J residue 301 VAL Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 337 ASP Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 44 GLU Chi-restraints excluded: chain M residue 118 GLU Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 358 LEU Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 483 ARG Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain M residue 696 MET Chi-restraints excluded: chain N residue 122 GLN Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 123 GLN Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain P residue 226 LEU Chi-restraints excluded: chain Q residue 108 LYS Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 74 GLN Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 77 SER Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 30 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 127 ASP Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain b residue 86 LEU Chi-restraints excluded: chain c residue 148 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 42 ASP Chi-restraints excluded: chain d residue 61 TYR Chi-restraints excluded: chain e residue 88 ARG Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 11 MET Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 274 GLU Chi-restraints excluded: chain i residue 303 THR Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 78 LEU Chi-restraints excluded: chain l residue 55 MET Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 411 MET Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 514 LYS Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 55 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 75 ASN Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 24 LEU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 111 THR Chi-restraints excluded: chain r residue 154 LEU Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 266 MET Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 258 ASN Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 88 CYS Chi-restraints excluded: chain u residue 118 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 88 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 312 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 641 optimal weight: 0.5980 chunk 437 optimal weight: 3.9990 chunk 11 optimal weight: 9.9990 chunk 573 optimal weight: 9.9990 chunk 317 optimal weight: 8.9990 chunk 657 optimal weight: 10.0000 chunk 532 optimal weight: 5.9990 chunk 0 optimal weight: 20.0000 chunk 393 optimal weight: 9.9990 chunk 691 optimal weight: 0.9980 chunk 194 optimal weight: 0.9990 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN E 45 ASN I 110 GLN J 79 GLN K 106 GLN L 86 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN M 677 GLN N 116 ASN O 187 GLN O 246 GLN P 236 ASN Q 83 ASN U 62 ASN V 134 GLN W 90 ASN a 50 HIS a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS e 115 GLN j 83 ASN m 46 ASN ** o 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 ASN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 103 GLN s 124 ASN s 194 ASN u 64 ASN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN w 65 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8186 moved from start: 0.1819 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 68539 Z= 0.276 Angle : 0.597 11.253 92737 Z= 0.301 Chirality : 0.043 0.257 10062 Planarity : 0.005 0.069 11601 Dihedral : 13.077 179.752 10311 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 7.80 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.87 % Favored : 96.07 % Rotamer: Outliers : 3.23 % Allowed : 14.15 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 0.86 (0.09), residues: 8065 helix: 1.43 (0.08), residues: 4268 sheet: 0.25 (0.26), residues: 390 loop : -0.46 (0.11), residues: 3407 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP u 86 HIS 0.010 0.001 HIS Q 183 PHE 0.029 0.002 PHE i 292 TYR 0.024 0.002 TYR b 88 ARG 0.017 0.001 ARG a 53 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1288 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1060 time to evaluate : 5.657 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 241 THR cc_start: 0.8865 (OUTLIER) cc_final: 0.8543 (m) REVERT: B 76 TYR cc_start: 0.8542 (OUTLIER) cc_final: 0.7843 (t80) REVERT: C 65 MET cc_start: 0.7376 (OUTLIER) cc_final: 0.7024 (tmt) REVERT: C 191 ARG cc_start: 0.7654 (OUTLIER) cc_final: 0.7271 (mpt180) REVERT: G 128 PHE cc_start: 0.6035 (p90) cc_final: 0.5708 (p90) REVERT: J 316 ARG cc_start: 0.7805 (OUTLIER) cc_final: 0.7464 (mtp180) REVERT: K 89 LEU cc_start: 0.8477 (mt) cc_final: 0.8235 (mt) REVERT: L 86 ASN cc_start: 0.9105 (OUTLIER) cc_final: 0.8723 (t0) REVERT: L 105 GLU cc_start: 0.8769 (OUTLIER) cc_final: 0.8112 (tt0) REVERT: M 44 GLU cc_start: 0.7200 (OUTLIER) cc_final: 0.6975 (mp0) REVERT: M 118 GLU cc_start: 0.8545 (OUTLIER) cc_final: 0.8274 (tt0) REVERT: M 158 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8019 (ptt90) REVERT: M 311 LYS cc_start: 0.8329 (mppt) cc_final: 0.8102 (mtpp) REVERT: M 483 ARG cc_start: 0.8550 (OUTLIER) cc_final: 0.8041 (ptm160) REVERT: N 122 GLN cc_start: 0.8305 (OUTLIER) cc_final: 0.7955 (mp-120) REVERT: Q 108 LYS cc_start: 0.8722 (OUTLIER) cc_final: 0.8318 (mtpt) REVERT: Q 185 MET cc_start: 0.8699 (OUTLIER) cc_final: 0.8169 (tpt) REVERT: W 66 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7262 (mp0) REVERT: W 80 ASP cc_start: 0.8411 (m-30) cc_final: 0.8173 (m-30) REVERT: W 92 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.6824 (mm-30) REVERT: W 134 LEU cc_start: 0.8251 (mt) cc_final: 0.7964 (mt) REVERT: a 64 ASP cc_start: 0.7891 (m-30) cc_final: 0.7668 (m-30) REVERT: c 70 MET cc_start: 0.7967 (mmm) cc_final: 0.7627 (mmt) REVERT: c 148 GLU cc_start: 0.6945 (OUTLIER) cc_final: 0.6741 (tm-30) REVERT: c 179 GLU cc_start: 0.6760 (pm20) cc_final: 0.5921 (pp20) REVERT: d 42 ASP cc_start: 0.7262 (OUTLIER) cc_final: 0.6616 (m-30) REVERT: d 43 ARG cc_start: 0.7413 (OUTLIER) cc_final: 0.7149 (mtp85) REVERT: e 88 ARG cc_start: 0.8562 (OUTLIER) cc_final: 0.7565 (mtp85) REVERT: h 53 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7342 (tm-30) REVERT: h 86 LEU cc_start: 0.7802 (OUTLIER) cc_final: 0.7516 (mp) REVERT: i 47 ASN cc_start: 0.7071 (m110) cc_final: 0.6618 (p0) REVERT: i 211 MET cc_start: 0.9016 (OUTLIER) cc_final: 0.8749 (mtm) REVERT: i 274 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7621 (mt-10) REVERT: l 1 MET cc_start: 0.4515 (pp-130) cc_final: 0.4125 (pp-130) REVERT: l 20 MET cc_start: 0.8609 (mtt) cc_final: 0.8156 (mtp) REVERT: l 70 THR cc_start: 0.8918 (OUTLIER) cc_final: 0.8675 (t) REVERT: l 276 MET cc_start: 0.7649 (mtp) cc_final: 0.7281 (mtp) REVERT: l 401 MET cc_start: 0.6717 (mmm) cc_final: 0.6501 (mmt) REVERT: l 482 MET cc_start: 0.7454 (mtp) cc_final: 0.7246 (ttm) REVERT: l 514 LYS cc_start: 0.7557 (OUTLIER) cc_final: 0.7232 (pmtt) REVERT: m 3 MET cc_start: 0.3478 (OUTLIER) cc_final: 0.3244 (pmm) REVERT: m 33 LEU cc_start: 0.8248 (OUTLIER) cc_final: 0.7947 (tp) REVERT: o 88 LEU cc_start: 0.8219 (OUTLIER) cc_final: 0.7896 (tp) REVERT: r 207 MET cc_start: 0.8649 (mmm) cc_final: 0.8387 (mmm) REVERT: s 274 ARG cc_start: 0.8746 (OUTLIER) cc_final: 0.8313 (ttt180) REVERT: v 39 MET cc_start: 0.4139 (mmm) cc_final: 0.3780 (mmm) REVERT: w 111 ASN cc_start: 0.7950 (t0) cc_final: 0.7496 (t0) REVERT: w 241 TYR cc_start: 0.7930 (OUTLIER) cc_final: 0.6298 (t80) REVERT: w 248 GLU cc_start: 0.6875 (OUTLIER) cc_final: 0.6668 (pt0) outliers start: 228 outliers final: 114 residues processed: 1185 average time/residue: 1.5577 time to fit residues: 2388.3741 Evaluate side-chains 1176 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1030 time to evaluate : 5.648 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 232 ASP Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 282 VAL Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 177 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 99 GLN Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 99 GLN Chi-restraints excluded: chain F residue 25 GLN Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain J residue 298 TYR Chi-restraints excluded: chain J residue 301 VAL Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 337 ASP Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain L residue 70 GLU Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 44 GLU Chi-restraints excluded: chain M residue 118 GLU Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 352 VAL Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 483 ARG Chi-restraints excluded: chain M residue 554 CYS Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain M residue 696 MET Chi-restraints excluded: chain N residue 122 GLN Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 123 GLN Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain P residue 226 LEU Chi-restraints excluded: chain Q residue 108 LYS Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 74 GLN Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 77 SER Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain W residue 92 GLU Chi-restraints excluded: chain X residue 101 ASN Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 127 ASP Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain b residue 86 LEU Chi-restraints excluded: chain c residue 148 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 42 ASP Chi-restraints excluded: chain d residue 43 ARG Chi-restraints excluded: chain e residue 88 ARG Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain f residue 70 LYS Chi-restraints excluded: chain g residue 18 ASN Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 274 GLU Chi-restraints excluded: chain i residue 303 THR Chi-restraints excluded: chain j residue 4 MET Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain k residue 78 LEU Chi-restraints excluded: chain l residue 55 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 411 MET Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 514 LYS Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 3 MET Chi-restraints excluded: chain m residue 33 LEU Chi-restraints excluded: chain m residue 55 MET Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 24 LEU Chi-restraints excluded: chain p residue 70 GLU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 111 THR Chi-restraints excluded: chain r residue 126 LEU Chi-restraints excluded: chain r residue 154 LEU Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 266 MET Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 72 ILE Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 258 ASN Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain u residue 12 ASP Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 88 CYS Chi-restraints excluded: chain u residue 118 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain w residue 88 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 216 SER Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 248 GLU Chi-restraints excluded: chain w residue 312 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 259 optimal weight: 1.9990 chunk 693 optimal weight: 10.0000 chunk 152 optimal weight: 10.0000 chunk 452 optimal weight: 0.5980 chunk 190 optimal weight: 0.6980 chunk 771 optimal weight: 3.9990 chunk 640 optimal weight: 0.4980 chunk 357 optimal weight: 0.8980 chunk 64 optimal weight: 4.9990 chunk 255 optimal weight: 0.7980 chunk 404 optimal weight: 6.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN E 45 ASN F 86 GLN I 110 GLN L 86 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 464 GLN M 498 GLN M 677 GLN N 116 ASN O 187 GLN P 236 ASN ** Q 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 62 ASN U 74 GLN V 134 GLN W 90 ASN a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS e 115 GLN j 83 ASN l 59 GLN ** l 405 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 46 ASN o 33 GLN p 12 HIS ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 103 GLN s 194 ASN u 73 GLN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN v 65 GLN w 65 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8125 moved from start: 0.1818 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.064 68539 Z= 0.156 Angle : 0.531 11.431 92737 Z= 0.266 Chirality : 0.040 0.247 10062 Planarity : 0.005 0.066 11601 Dihedral : 12.377 177.728 10311 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 7.77 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.76 % Favored : 96.18 % Rotamer: Outliers : 2.35 % Allowed : 15.59 % Favored : 82.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 1.10 (0.09), residues: 8065 helix: 1.64 (0.08), residues: 4271 sheet: 0.27 (0.26), residues: 386 loop : -0.33 (0.11), residues: 3408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP u 86 HIS 0.009 0.001 HIS K 78 PHE 0.028 0.001 PHE i 292 TYR 0.025 0.001 TYR b 88 ARG 0.010 0.000 ARG u 76 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1265 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1099 time to evaluate : 5.797 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 241 THR cc_start: 0.8797 (OUTLIER) cc_final: 0.8540 (m) REVERT: B 76 TYR cc_start: 0.8178 (OUTLIER) cc_final: 0.7622 (t80) REVERT: C 65 MET cc_start: 0.7344 (OUTLIER) cc_final: 0.7051 (tmt) REVERT: C 191 ARG cc_start: 0.7653 (OUTLIER) cc_final: 0.7330 (mpt180) REVERT: E 57 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.7555 (tptm) REVERT: G 128 PHE cc_start: 0.6009 (p90) cc_final: 0.5666 (p90) REVERT: I 16 SER cc_start: 0.8279 (OUTLIER) cc_final: 0.8011 (p) REVERT: L 105 GLU cc_start: 0.8744 (OUTLIER) cc_final: 0.8017 (tt0) REVERT: M 44 GLU cc_start: 0.7133 (OUTLIER) cc_final: 0.6930 (mp0) REVERT: M 696 MET cc_start: 0.8318 (OUTLIER) cc_final: 0.7088 (mtt) REVERT: O 106 GLN cc_start: 0.7828 (OUTLIER) cc_final: 0.7537 (mt0) REVERT: O 185 MET cc_start: 0.8468 (OUTLIER) cc_final: 0.7717 (ppp) REVERT: V 90 TYR cc_start: 0.7645 (m-80) cc_final: 0.7372 (m-80) REVERT: W 66 GLU cc_start: 0.8076 (OUTLIER) cc_final: 0.7309 (mp0) REVERT: W 80 ASP cc_start: 0.8311 (m-30) cc_final: 0.8082 (m-30) REVERT: W 134 LEU cc_start: 0.8215 (mt) cc_final: 0.7925 (mt) REVERT: X 119 ILE cc_start: 0.7777 (OUTLIER) cc_final: 0.7481 (mp) REVERT: c 70 MET cc_start: 0.7925 (mmm) cc_final: 0.7596 (mmt) REVERT: c 179 GLU cc_start: 0.6675 (pm20) cc_final: 0.5876 (pp20) REVERT: d 43 ARG cc_start: 0.7376 (OUTLIER) cc_final: 0.7102 (mtp85) REVERT: e 88 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.7546 (mtp85) REVERT: h 53 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7235 (tt0) REVERT: h 86 LEU cc_start: 0.7704 (OUTLIER) cc_final: 0.7333 (mp) REVERT: h 89 GLU cc_start: 0.6900 (tm-30) cc_final: 0.6542 (pp20) REVERT: i 274 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7601 (mt-10) REVERT: l 1 MET cc_start: 0.4393 (pp-130) cc_final: 0.4032 (pp-130) REVERT: l 20 MET cc_start: 0.8548 (mtt) cc_final: 0.8112 (mtp) REVERT: l 70 THR cc_start: 0.8836 (OUTLIER) cc_final: 0.8594 (t) REVERT: l 276 MET cc_start: 0.7688 (mtp) cc_final: 0.7229 (mtp) REVERT: l 355 ASP cc_start: 0.8272 (t0) cc_final: 0.7928 (t70) REVERT: m 33 LEU cc_start: 0.8127 (tp) cc_final: 0.7819 (tp) REVERT: o 42 ARG cc_start: 0.6395 (ttp80) cc_final: 0.6073 (ttp80) REVERT: o 88 LEU cc_start: 0.8210 (OUTLIER) cc_final: 0.7888 (tp) REVERT: r 98 MET cc_start: 0.8750 (mmp) cc_final: 0.8463 (mmt) REVERT: r 207 MET cc_start: 0.8564 (mmm) cc_final: 0.8335 (mmm) REVERT: r 269 MET cc_start: 0.8547 (ptp) cc_final: 0.8276 (ptm) REVERT: r 410 MET cc_start: 0.8185 (ttp) cc_final: 0.7982 (ttm) REVERT: s 274 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.8287 (ttt180) REVERT: v 39 MET cc_start: 0.3766 (mmm) cc_final: 0.3558 (mmm) REVERT: w 111 ASN cc_start: 0.7885 (t0) cc_final: 0.7413 (t0) REVERT: w 148 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7597 (tt0) REVERT: w 241 TYR cc_start: 0.7857 (OUTLIER) cc_final: 0.6310 (t80) outliers start: 166 outliers final: 67 residues processed: 1193 average time/residue: 1.5194 time to fit residues: 2353.8006 Evaluate side-chains 1124 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 1034 time to evaluate : 5.683 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 282 VAL Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain F residue 44 LEU Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain J residue 298 TYR Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 44 GLU Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 554 CYS Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain M residue 696 MET Chi-restraints excluded: chain O residue 106 GLN Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 185 MET Chi-restraints excluded: chain P residue 123 GLN Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 409 VAL Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain U residue 74 GLN Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 127 ASP Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 43 ARG Chi-restraints excluded: chain e residue 88 ARG Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 274 GLU Chi-restraints excluded: chain k residue 78 LEU Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 371 THR Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 411 MET Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain o residue 59 VAL Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 24 LEU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 256 TYR Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 258 ASN Chi-restraints excluded: chain s residue 270 PHE Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 88 CYS Chi-restraints excluded: chain u residue 118 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 148 GLU Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 312 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 743 optimal weight: 6.9990 chunk 86 optimal weight: 1.9990 chunk 439 optimal weight: 10.0000 chunk 563 optimal weight: 6.9990 chunk 436 optimal weight: 0.0020 chunk 649 optimal weight: 20.0000 chunk 430 optimal weight: 2.9990 chunk 768 optimal weight: 20.0000 chunk 480 optimal weight: 9.9990 chunk 468 optimal weight: 8.9990 chunk 354 optimal weight: 3.9990 overall best weight: 3.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN E 45 ASN L 86 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN M 677 GLN N 116 ASN O 187 GLN O 246 GLN U 62 ASN V 134 GLN ** W 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 90 ASN a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS e 115 GLN j 83 ASN l 59 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 64 ASN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 65 GLN w 65 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.2031 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 68539 Z= 0.330 Angle : 0.632 11.949 92737 Z= 0.318 Chirality : 0.045 0.229 10062 Planarity : 0.005 0.065 11601 Dihedral : 12.511 179.993 10310 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 8.21 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.17 % Favored : 95.77 % Rotamer: Outliers : 2.59 % Allowed : 15.97 % Favored : 81.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 8065 helix: 1.38 (0.08), residues: 4303 sheet: 0.31 (0.26), residues: 378 loop : -0.41 (0.11), residues: 3384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP u 86 HIS 0.009 0.001 HIS l 534 PHE 0.029 0.002 PHE i 292 TYR 0.027 0.002 TYR b 88 ARG 0.008 0.001 ARG g 51 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1216 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1033 time to evaluate : 5.772 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 241 THR cc_start: 0.8855 (OUTLIER) cc_final: 0.8561 (m) REVERT: B 76 TYR cc_start: 0.8606 (OUTLIER) cc_final: 0.7779 (t80) REVERT: C 65 MET cc_start: 0.7446 (OUTLIER) cc_final: 0.7113 (tmt) REVERT: C 191 ARG cc_start: 0.7673 (OUTLIER) cc_final: 0.7298 (mpt180) REVERT: E 57 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.7574 (tptm) REVERT: F 62 GLN cc_start: 0.8221 (OUTLIER) cc_final: 0.7509 (mt0) REVERT: G 128 PHE cc_start: 0.6071 (p90) cc_final: 0.5647 (p90) REVERT: I 16 SER cc_start: 0.8402 (OUTLIER) cc_final: 0.8125 (p) REVERT: J 316 ARG cc_start: 0.7788 (OUTLIER) cc_final: 0.7439 (mtp-110) REVERT: L 105 GLU cc_start: 0.8761 (OUTLIER) cc_final: 0.8146 (tt0) REVERT: M 44 GLU cc_start: 0.7238 (OUTLIER) cc_final: 0.6988 (mp0) REVERT: M 158 ARG cc_start: 0.8606 (OUTLIER) cc_final: 0.7980 (ptt90) REVERT: W 66 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7277 (mp0) REVERT: W 80 ASP cc_start: 0.8444 (m-30) cc_final: 0.8201 (m-30) REVERT: W 134 LEU cc_start: 0.8036 (mt) cc_final: 0.7785 (mt) REVERT: X 119 ILE cc_start: 0.7744 (OUTLIER) cc_final: 0.7455 (mp) REVERT: Y 72 ARG cc_start: 0.7307 (mmp-170) cc_final: 0.6987 (mmp-170) REVERT: c 70 MET cc_start: 0.7980 (mmm) cc_final: 0.7659 (mmt) REVERT: d 42 ASP cc_start: 0.7270 (OUTLIER) cc_final: 0.6621 (m-30) REVERT: e 88 ARG cc_start: 0.8621 (OUTLIER) cc_final: 0.7566 (mtp85) REVERT: h 53 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7345 (tm-30) REVERT: h 86 LEU cc_start: 0.7804 (OUTLIER) cc_final: 0.7539 (mp) REVERT: i 47 ASN cc_start: 0.7194 (m110) cc_final: 0.6663 (p0) REVERT: i 211 MET cc_start: 0.9017 (OUTLIER) cc_final: 0.8739 (mtm) REVERT: i 274 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7694 (mt-10) REVERT: i 334 THR cc_start: 0.9070 (m) cc_final: 0.8835 (p) REVERT: l 20 MET cc_start: 0.8629 (mtt) cc_final: 0.8206 (mtp) REVERT: l 70 THR cc_start: 0.8933 (OUTLIER) cc_final: 0.8698 (t) REVERT: l 276 MET cc_start: 0.7768 (mtp) cc_final: 0.7403 (mtp) REVERT: l 383 MET cc_start: 0.7651 (OUTLIER) cc_final: 0.7079 (tpp) REVERT: m 33 LEU cc_start: 0.8262 (tp) cc_final: 0.7933 (tp) REVERT: o 88 LEU cc_start: 0.8223 (OUTLIER) cc_final: 0.7906 (tp) REVERT: r 98 MET cc_start: 0.8861 (mmp) cc_final: 0.8452 (mmt) REVERT: v 39 MET cc_start: 0.3667 (mmm) cc_final: 0.3376 (mmm) REVERT: w 111 ASN cc_start: 0.7966 (t0) cc_final: 0.7508 (t0) REVERT: w 241 TYR cc_start: 0.7935 (OUTLIER) cc_final: 0.6274 (t80) outliers start: 183 outliers final: 96 residues processed: 1145 average time/residue: 1.5395 time to fit residues: 2279.4394 Evaluate side-chains 1137 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1018 time to evaluate : 5.645 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 282 VAL Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 79 ARG Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 99 GLN Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 62 GLN Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain J residue 91 THR Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain J residue 298 TYR Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 44 GLU Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 352 VAL Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 554 CYS Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain M residue 696 MET Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 123 GLN Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain P residue 226 LEU Chi-restraints excluded: chain Q residue 147 ASN Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 437 LYS Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain V residue 77 SER Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 30 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 127 ASP Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain b residue 86 LEU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 42 ASP Chi-restraints excluded: chain e residue 88 ARG Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain f residue 70 LYS Chi-restraints excluded: chain g residue 5 SER Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 97 MET Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 274 GLU Chi-restraints excluded: chain i residue 303 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 83 ASN Chi-restraints excluded: chain k residue 3 LEU Chi-restraints excluded: chain l residue 55 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 383 MET Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain m residue 55 MET Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 24 LEU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 154 LEU Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 266 MET Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 258 ASN Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 88 CYS Chi-restraints excluded: chain u residue 118 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain w residue 76 GLU Chi-restraints excluded: chain w residue 88 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 312 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 475 optimal weight: 6.9990 chunk 306 optimal weight: 2.9990 chunk 458 optimal weight: 5.9990 chunk 231 optimal weight: 0.8980 chunk 150 optimal weight: 5.9990 chunk 148 optimal weight: 6.9990 chunk 488 optimal weight: 6.9990 chunk 523 optimal weight: 3.9990 chunk 379 optimal weight: 4.9990 chunk 71 optimal weight: 4.9990 chunk 603 optimal weight: 9.9990 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN E 45 ASN L 86 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 569 GLN M 677 GLN N 116 ASN O 187 GLN O 246 GLN P 236 ASN U 62 ASN V 134 GLN ** W 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS e 115 GLN l 59 GLN o 75 ASN o 126 ASN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 64 ASN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN v 65 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8215 moved from start: 0.2193 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.097 68539 Z= 0.361 Angle : 0.655 12.203 92737 Z= 0.330 Chirality : 0.046 0.288 10062 Planarity : 0.006 0.074 11601 Dihedral : 12.592 179.836 10310 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 8.23 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.13 % Favored : 95.80 % Rotamer: Outliers : 2.78 % Allowed : 16.02 % Favored : 81.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 0.64 (0.09), residues: 8065 helix: 1.23 (0.08), residues: 4290 sheet: 0.28 (0.26), residues: 370 loop : -0.54 (0.11), residues: 3405 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP w 353 HIS 0.010 0.002 HIS l 534 PHE 0.028 0.002 PHE i 292 TYR 0.028 0.002 TYR b 88 ARG 0.008 0.001 ARG M 62 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1217 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 1021 time to evaluate : 5.831 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 241 THR cc_start: 0.8855 (OUTLIER) cc_final: 0.8563 (m) REVERT: C 65 MET cc_start: 0.7467 (OUTLIER) cc_final: 0.7137 (tmt) REVERT: C 191 ARG cc_start: 0.7686 (OUTLIER) cc_final: 0.7282 (mpt180) REVERT: E 57 LYS cc_start: 0.8504 (OUTLIER) cc_final: 0.7710 (tptm) REVERT: F 62 GLN cc_start: 0.8242 (OUTLIER) cc_final: 0.7529 (mt0) REVERT: G 128 PHE cc_start: 0.6021 (p90) cc_final: 0.5636 (p90) REVERT: I 16 SER cc_start: 0.8464 (OUTLIER) cc_final: 0.8217 (p) REVERT: J 316 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.7465 (mtp180) REVERT: L 86 ASN cc_start: 0.9195 (OUTLIER) cc_final: 0.8654 (t0) REVERT: L 105 GLU cc_start: 0.8724 (OUTLIER) cc_final: 0.8029 (tt0) REVERT: M 44 GLU cc_start: 0.7248 (OUTLIER) cc_final: 0.7011 (mp0) REVERT: M 158 ARG cc_start: 0.8603 (OUTLIER) cc_final: 0.7954 (ptt90) REVERT: V 120 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.7736 (mm) REVERT: W 66 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7245 (mp0) REVERT: W 80 ASP cc_start: 0.8488 (m-30) cc_final: 0.8248 (m-30) REVERT: X 119 ILE cc_start: 0.7763 (OUTLIER) cc_final: 0.7479 (mp) REVERT: Y 72 ARG cc_start: 0.7273 (mmp-170) cc_final: 0.6996 (mmp-170) REVERT: c 70 MET cc_start: 0.7956 (mmm) cc_final: 0.7628 (mmt) REVERT: e 88 ARG cc_start: 0.8618 (OUTLIER) cc_final: 0.7605 (mtp85) REVERT: h 53 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7368 (tm-30) REVERT: h 86 LEU cc_start: 0.7788 (OUTLIER) cc_final: 0.7561 (mp) REVERT: i 47 ASN cc_start: 0.7101 (m110) cc_final: 0.6684 (p0) REVERT: i 211 MET cc_start: 0.9021 (OUTLIER) cc_final: 0.8738 (mtm) REVERT: i 274 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.7628 (mt-10) REVERT: i 334 THR cc_start: 0.9088 (m) cc_final: 0.8862 (p) REVERT: l 62 ILE cc_start: 0.8744 (OUTLIER) cc_final: 0.8491 (mp) REVERT: l 70 THR cc_start: 0.8927 (OUTLIER) cc_final: 0.8697 (t) REVERT: l 276 MET cc_start: 0.7818 (mtp) cc_final: 0.7313 (mtp) REVERT: l 331 MET cc_start: 0.7607 (mmt) cc_final: 0.7387 (mmt) REVERT: l 383 MET cc_start: 0.7671 (OUTLIER) cc_final: 0.7047 (tpp) REVERT: l 482 MET cc_start: 0.7721 (mtp) cc_final: 0.7423 (ttm) REVERT: m 46 ASN cc_start: 0.8895 (t160) cc_final: 0.8643 (t0) REVERT: o 88 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.7920 (tp) REVERT: r 98 MET cc_start: 0.8834 (mmp) cc_final: 0.8487 (mmp) REVERT: v 39 MET cc_start: 0.3857 (mmm) cc_final: 0.3616 (mmm) REVERT: w 111 ASN cc_start: 0.7992 (t0) cc_final: 0.7529 (t0) REVERT: w 241 TYR cc_start: 0.7892 (OUTLIER) cc_final: 0.6127 (t80) outliers start: 196 outliers final: 111 residues processed: 1144 average time/residue: 1.5290 time to fit residues: 2264.8144 Evaluate side-chains 1135 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1000 time to evaluate : 5.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 232 ASP Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 282 VAL Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 79 ARG Chi-restraints excluded: chain B residue 177 THR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 117 LEU Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 99 GLN Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 62 GLN Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain J residue 298 TYR Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain K residue 78 HIS Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 100 GLN Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 44 GLU Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 352 VAL Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 554 CYS Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain M residue 696 MET Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain O residue 190 ASP Chi-restraints excluded: chain P residue 123 GLN Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain P residue 226 LEU Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 189 THR Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain T residue 98 VAL Chi-restraints excluded: chain V residue 73 THR Chi-restraints excluded: chain V residue 77 SER Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 30 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain X residue 119 ILE Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 97 GLU Chi-restraints excluded: chain a residue 127 ASP Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain b residue 86 LEU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain e residue 88 ARG Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain f residue 56 ILE Chi-restraints excluded: chain f residue 70 LYS Chi-restraints excluded: chain g residue 5 SER Chi-restraints excluded: chain g residue 18 ASN Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 97 MET Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 274 GLU Chi-restraints excluded: chain i residue 303 THR Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain k residue 39 SER Chi-restraints excluded: chain l residue 55 MET Chi-restraints excluded: chain l residue 62 ILE Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 383 MET Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain m residue 55 MET Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain n residue 31 SER Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 89 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 24 LEU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 126 LEU Chi-restraints excluded: chain r residue 154 LEU Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 266 MET Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 258 ASN Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 88 CYS Chi-restraints excluded: chain u residue 118 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain w residue 76 GLU Chi-restraints excluded: chain w residue 88 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 312 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 698 optimal weight: 1.9990 chunk 735 optimal weight: 0.7980 chunk 671 optimal weight: 4.9990 chunk 715 optimal weight: 1.9990 chunk 430 optimal weight: 5.9990 chunk 311 optimal weight: 0.7980 chunk 562 optimal weight: 4.9990 chunk 219 optimal weight: 1.9990 chunk 646 optimal weight: 10.0000 chunk 677 optimal weight: 0.9980 chunk 713 optimal weight: 0.7980 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 ASN I 21 GLN I 110 GLN L 85 ASN L 86 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN M 677 GLN N 116 ASN O 187 GLN P 236 ASN U 62 ASN V 134 GLN a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS e 115 GLN j 83 ASN l 59 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 103 GLN s 171 HIS s 194 ASN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN v 65 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8157 moved from start: 0.2110 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.096 68539 Z= 0.181 Angle : 0.566 12.925 92737 Z= 0.283 Chirality : 0.041 0.235 10062 Planarity : 0.005 0.074 11601 Dihedral : 12.118 178.428 10310 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 8.12 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.83 % Favored : 96.11 % Rotamer: Outliers : 2.07 % Allowed : 17.19 % Favored : 80.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 8065 helix: 1.48 (0.08), residues: 4291 sheet: 0.19 (0.26), residues: 382 loop : -0.43 (0.11), residues: 3392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP w 353 HIS 0.009 0.001 HIS K 78 PHE 0.027 0.001 PHE i 292 TYR 0.032 0.001 TYR b 88 ARG 0.008 0.000 ARG g 52 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1179 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1033 time to evaluate : 5.919 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 241 THR cc_start: 0.8757 (OUTLIER) cc_final: 0.8556 (m) REVERT: B 76 TYR cc_start: 0.8365 (OUTLIER) cc_final: 0.7806 (t80) REVERT: C 65 MET cc_start: 0.7390 (OUTLIER) cc_final: 0.7097 (tmt) REVERT: C 191 ARG cc_start: 0.7681 (OUTLIER) cc_final: 0.7287 (mpt180) REVERT: E 57 LYS cc_start: 0.8495 (OUTLIER) cc_final: 0.7580 (tptm) REVERT: G 128 PHE cc_start: 0.6079 (p90) cc_final: 0.5693 (p90) REVERT: I 16 SER cc_start: 0.8324 (OUTLIER) cc_final: 0.8059 (p) REVERT: L 86 ASN cc_start: 0.8567 (OUTLIER) cc_final: 0.8342 (t0) REVERT: L 105 GLU cc_start: 0.8752 (OUTLIER) cc_final: 0.8207 (tt0) REVERT: M 44 GLU cc_start: 0.7151 (OUTLIER) cc_final: 0.6933 (mp0) REVERT: M 696 MET cc_start: 0.8340 (OUTLIER) cc_final: 0.7220 (mtt) REVERT: P 164 ASN cc_start: 0.8466 (t0) cc_final: 0.8257 (t0) REVERT: V 120 LEU cc_start: 0.8261 (OUTLIER) cc_final: 0.7778 (mm) REVERT: W 66 GLU cc_start: 0.8119 (OUTLIER) cc_final: 0.7249 (mp0) REVERT: W 80 ASP cc_start: 0.8398 (m-30) cc_final: 0.8174 (m-30) REVERT: c 70 MET cc_start: 0.7947 (mmm) cc_final: 0.7632 (mmt) REVERT: e 88 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.7589 (mtp85) REVERT: e 111 ASP cc_start: 0.6819 (t0) cc_final: 0.6566 (t0) REVERT: e 143 ASP cc_start: 0.7653 (OUTLIER) cc_final: 0.7379 (p0) REVERT: h 86 LEU cc_start: 0.7735 (OUTLIER) cc_final: 0.7489 (mp) REVERT: h 89 GLU cc_start: 0.7077 (tm-30) cc_final: 0.6814 (tm-30) REVERT: i 47 ASN cc_start: 0.7221 (m110) cc_final: 0.6745 (p0) REVERT: i 211 MET cc_start: 0.8962 (OUTLIER) cc_final: 0.8698 (mtm) REVERT: i 274 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7611 (mt-10) REVERT: i 334 THR cc_start: 0.9020 (m) cc_final: 0.8782 (p) REVERT: l 20 MET cc_start: 0.8557 (mtt) cc_final: 0.8148 (mtp) REVERT: l 70 THR cc_start: 0.8866 (OUTLIER) cc_final: 0.8624 (t) REVERT: l 276 MET cc_start: 0.7759 (mtp) cc_final: 0.7242 (mtp) REVERT: l 482 MET cc_start: 0.7487 (mtp) cc_final: 0.7181 (ttm) REVERT: o 42 ARG cc_start: 0.6450 (ttp80) cc_final: 0.6129 (ttp80) REVERT: o 88 LEU cc_start: 0.8181 (OUTLIER) cc_final: 0.7864 (tp) REVERT: r 98 MET cc_start: 0.8811 (mmp) cc_final: 0.8460 (mmp) REVERT: r 269 MET cc_start: 0.8518 (ptp) cc_final: 0.8246 (ptm) REVERT: r 410 MET cc_start: 0.8196 (ttp) cc_final: 0.7988 (ttm) REVERT: s 274 ARG cc_start: 0.8747 (OUTLIER) cc_final: 0.8266 (ttt180) REVERT: v 39 MET cc_start: 0.3593 (mmm) cc_final: 0.3327 (mmm) REVERT: w 111 ASN cc_start: 0.7912 (t0) cc_final: 0.7430 (t0) REVERT: w 241 TYR cc_start: 0.7768 (OUTLIER) cc_final: 0.5994 (t80) outliers start: 146 outliers final: 78 residues processed: 1122 average time/residue: 1.5391 time to fit residues: 2238.8632 Evaluate side-chains 1112 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 1013 time to evaluate : 5.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 241 THR Chi-restraints excluded: chain A residue 282 VAL Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 292 MET Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 99 GLN Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain J residue 91 THR Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain J residue 298 TYR Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 44 GLU Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 554 CYS Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain M residue 696 MET Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain T residue 98 VAL Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 127 ASP Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain b residue 86 LEU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain e residue 88 ARG Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain f residue 70 LYS Chi-restraints excluded: chain g residue 5 SER Chi-restraints excluded: chain g residue 18 ASN Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 274 GLU Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 24 LEU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 258 ASN Chi-restraints excluded: chain s residue 270 PHE Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 88 CYS Chi-restraints excluded: chain u residue 118 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain w residue 76 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 312 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 470 optimal weight: 0.8980 chunk 756 optimal weight: 7.9990 chunk 462 optimal weight: 0.0470 chunk 359 optimal weight: 3.9990 chunk 526 optimal weight: 0.7980 chunk 794 optimal weight: 7.9990 chunk 730 optimal weight: 3.9990 chunk 632 optimal weight: 7.9990 chunk 65 optimal weight: 1.9990 chunk 488 optimal weight: 3.9990 chunk 387 optimal weight: 2.9990 overall best weight: 1.3482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 HIS ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN I 110 GLN L 85 ASN L 86 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 464 GLN M 669 ASN M 677 GLN N 116 ASN O 187 GLN U 62 ASN V 134 GLN ** W 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS d 149 HIS e 115 GLN j 83 ASN l 59 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 251 ASN s 194 ASN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN v 65 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8161 moved from start: 0.2125 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.093 68539 Z= 0.199 Angle : 0.577 13.535 92737 Z= 0.287 Chirality : 0.041 0.285 10062 Planarity : 0.005 0.084 11601 Dihedral : 11.952 178.214 10310 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.92 % Favored : 96.02 % Rotamer: Outliers : 1.70 % Allowed : 17.70 % Favored : 80.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 0.95 (0.09), residues: 8065 helix: 1.50 (0.08), residues: 4297 sheet: 0.22 (0.26), residues: 382 loop : -0.40 (0.11), residues: 3386 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP w 353 HIS 0.009 0.001 HIS K 78 PHE 0.029 0.001 PHE i 292 TYR 0.031 0.001 TYR b 88 ARG 0.020 0.000 ARG a 53 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16130 Ramachandran restraints generated. 8065 Oldfield, 0 Emsley, 8065 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1145 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1025 time to evaluate : 6.005 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 76 TYR cc_start: 0.8346 (OUTLIER) cc_final: 0.7758 (t80) REVERT: C 65 MET cc_start: 0.7401 (OUTLIER) cc_final: 0.7121 (tmt) REVERT: C 86 MET cc_start: 0.8494 (ptm) cc_final: 0.8224 (ptm) REVERT: C 188 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8470 (ptpt) REVERT: C 191 ARG cc_start: 0.7677 (OUTLIER) cc_final: 0.7294 (mpt180) REVERT: E 57 LYS cc_start: 0.8472 (OUTLIER) cc_final: 0.7534 (tptm) REVERT: I 16 SER cc_start: 0.8352 (OUTLIER) cc_final: 0.8049 (p) REVERT: J 289 LEU cc_start: 0.7709 (mp) cc_final: 0.7403 (mt) REVERT: L 86 ASN cc_start: 0.9075 (OUTLIER) cc_final: 0.8693 (t0) REVERT: L 105 GLU cc_start: 0.8754 (OUTLIER) cc_final: 0.8031 (tt0) REVERT: M 44 GLU cc_start: 0.7139 (OUTLIER) cc_final: 0.6923 (mp0) REVERT: M 158 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.7912 (ptt90) REVERT: V 120 LEU cc_start: 0.8279 (OUTLIER) cc_final: 0.7736 (mm) REVERT: W 66 GLU cc_start: 0.8131 (OUTLIER) cc_final: 0.7251 (mp0) REVERT: W 80 ASP cc_start: 0.8381 (m-30) cc_final: 0.8156 (m-30) REVERT: b 88 TYR cc_start: 0.8285 (m-10) cc_final: 0.8070 (m-10) REVERT: c 70 MET cc_start: 0.7958 (mmm) cc_final: 0.7647 (mmt) REVERT: c 179 GLU cc_start: 0.6947 (pm20) cc_final: 0.5921 (pp20) REVERT: e 88 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.7569 (mtp85) REVERT: e 143 ASP cc_start: 0.7646 (OUTLIER) cc_final: 0.7381 (p0) REVERT: h 86 LEU cc_start: 0.7637 (OUTLIER) cc_final: 0.7375 (mp) REVERT: h 89 GLU cc_start: 0.7086 (tm-30) cc_final: 0.6835 (tm-30) REVERT: i 47 ASN cc_start: 0.7199 (m110) cc_final: 0.6716 (p0) REVERT: i 211 MET cc_start: 0.8967 (OUTLIER) cc_final: 0.8711 (mtm) REVERT: i 274 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7615 (mt-10) REVERT: i 334 THR cc_start: 0.9017 (m) cc_final: 0.8783 (p) REVERT: k 1 MET cc_start: 0.5729 (tmt) cc_final: 0.5528 (tpt) REVERT: l 20 MET cc_start: 0.8552 (mtt) cc_final: 0.8139 (mtp) REVERT: l 70 THR cc_start: 0.8806 (OUTLIER) cc_final: 0.8603 (t) REVERT: l 276 MET cc_start: 0.7765 (mtp) cc_final: 0.7246 (mtp) REVERT: l 482 MET cc_start: 0.7454 (mtp) cc_final: 0.7171 (ttm) REVERT: m 1 MET cc_start: 0.3998 (tmm) cc_final: 0.3083 (tpt) REVERT: o 88 LEU cc_start: 0.8223 (OUTLIER) cc_final: 0.7895 (tp) REVERT: p 51 HIS cc_start: 0.8467 (m-70) cc_final: 0.8165 (m-70) REVERT: r 98 MET cc_start: 0.8805 (mmp) cc_final: 0.8459 (mmp) REVERT: r 269 MET cc_start: 0.8521 (ptp) cc_final: 0.8290 (ptm) REVERT: r 410 MET cc_start: 0.8197 (ttp) cc_final: 0.7966 (ttm) REVERT: s 274 ARG cc_start: 0.8751 (OUTLIER) cc_final: 0.8178 (ttt180) REVERT: v 39 MET cc_start: 0.3801 (mmm) cc_final: 0.3499 (mmm) REVERT: v 45 GLU cc_start: 0.6586 (pm20) cc_final: 0.6341 (pp20) REVERT: w 111 ASN cc_start: 0.7914 (t0) cc_final: 0.7433 (t0) REVERT: w 148 GLU cc_start: 0.7970 (OUTLIER) cc_final: 0.7614 (tt0) REVERT: w 241 TYR cc_start: 0.7776 (OUTLIER) cc_final: 0.6039 (t80) outliers start: 120 outliers final: 80 residues processed: 1101 average time/residue: 1.6099 time to fit residues: 2294.9986 Evaluate side-chains 1104 residues out of total 7120 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 1002 time to evaluate : 5.709 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 282 VAL Chi-restraints excluded: chain A residue 287 THR Chi-restraints excluded: chain A residue 307 VAL Chi-restraints excluded: chain A residue 344 GLN Chi-restraints excluded: chain B residue 47 SER Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 77 LEU Chi-restraints excluded: chain C residue 65 MET Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 92 VAL Chi-restraints excluded: chain C residue 188 LYS Chi-restraints excluded: chain C residue 191 ARG Chi-restraints excluded: chain E residue 57 LYS Chi-restraints excluded: chain E residue 74 THR Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 99 GLN Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 75 LYS Chi-restraints excluded: chain G residue 133 ILE Chi-restraints excluded: chain H residue 65 VAL Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain J residue 91 THR Chi-restraints excluded: chain J residue 179 ARG Chi-restraints excluded: chain J residue 298 TYR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 105 GLU Chi-restraints excluded: chain M residue 44 GLU Chi-restraints excluded: chain M residue 158 ARG Chi-restraints excluded: chain M residue 361 VAL Chi-restraints excluded: chain M residue 364 ASP Chi-restraints excluded: chain M residue 554 CYS Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 658 ASP Chi-restraints excluded: chain M residue 696 MET Chi-restraints excluded: chain O residue 146 ASP Chi-restraints excluded: chain O residue 181 VAL Chi-restraints excluded: chain P residue 156 SER Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 260 GLU Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 409 VAL Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain T residue 32 SER Chi-restraints excluded: chain T residue 98 VAL Chi-restraints excluded: chain V residue 89 ASN Chi-restraints excluded: chain V residue 95 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 66 GLU Chi-restraints excluded: chain Z residue 61 VAL Chi-restraints excluded: chain a residue 127 ASP Chi-restraints excluded: chain a residue 160 MET Chi-restraints excluded: chain b residue 86 LEU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain e residue 88 ARG Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 143 ASP Chi-restraints excluded: chain f residue 70 LYS Chi-restraints excluded: chain g residue 5 SER Chi-restraints excluded: chain g residue 18 ASN Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 194 LEU Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 274 GLU Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 268 GLU Chi-restraints excluded: chain l residue 404 THR Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 424 THR Chi-restraints excluded: chain l residue 431 PHE Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 124 THR Chi-restraints excluded: chain p residue 24 LEU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 151 THR Chi-restraints excluded: chain p residue 176 GLU Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 247 THR Chi-restraints excluded: chain r residue 308 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain s residue 258 ASN Chi-restraints excluded: chain s residue 274 ARG Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 88 CYS Chi-restraints excluded: chain u residue 118 VAL Chi-restraints excluded: chain v residue 40 VAL Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain w residue 76 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 148 GLU Chi-restraints excluded: chain w residue 204 VAL Chi-restraints excluded: chain w residue 241 TYR Chi-restraints excluded: chain w residue 312 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 797 random chunks: chunk 502 optimal weight: 0.6980 chunk 673 optimal weight: 1.9990 chunk 193 optimal weight: 9.9990 chunk 582 optimal weight: 2.9990 chunk 93 optimal weight: 5.9990 chunk 175 optimal weight: 4.9990 chunk 633 optimal weight: 1.9990 chunk 265 optimal weight: 9.9990 chunk 650 optimal weight: 1.9990 chunk 80 optimal weight: 7.9990 chunk 116 optimal weight: 1.9990 overall best weight: 1.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 HIS ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN L 85 ASN L 86 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 677 GLN N 116 ASN O 187 GLN U 62 ASN V 134 GLN ** W 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 90 ASN ** b 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 132 HIS e 115 GLN j 83 ASN l 59 GLN ** p 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 51 ASN s 194 ASN u 64 ASN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 54 GLN v 65 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.153156 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.121945 restraints weight = 83874.287| |-----------------------------------------------------------------------------| r_work (start): 0.3394 rms_B_bonded: 2.41 r_work: 0.3112 rms_B_bonded: 2.67 restraints_weight: 0.5000 r_work: 0.3036 rms_B_bonded: 3.87 restraints_weight: 0.2500 r_work (final): 0.3036 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3018 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3018 r_free = 0.3018 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3018 r_free = 0.3018 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.66 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3018 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8485 moved from start: 0.2168 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.093 68539 Z= 0.224 Angle : 0.588 13.654 92737 Z= 0.293 Chirality : 0.042 0.249 10062 Planarity : 0.005 0.080 11601 Dihedral : 11.860 178.510 10310 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 8.46 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.04 % Favored : 95.90 % Rotamer: Outliers : 1.90 % Allowed : 17.69 % Favored : 80.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.82 % 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: 8065 helix: 1.47 (0.08), residues: 4303 sheet: 0.16 (0.26), residues: 383 loop : -0.39 (0.11), residues: 3379 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP w 353 HIS 0.009 0.001 HIS K 78 PHE 0.029 0.001 PHE i 292 TYR 0.036 0.001 TYR b 88 ARG 0.018 0.000 ARG a 53 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 31104.44 seconds wall clock time: 537 minutes 27.51 seconds (32247.51 seconds total)