Starting phenix.real_space_refine on Fri Feb 16 20:07:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7w1t_32255/02_2024/7w1t_32255_updated.pdb" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.006 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 42 5.49 5 Mg 1 5.21 5 S 480 5.16 5 C 44037 2.51 5 N 11232 2.21 5 O 12193 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 246": "OE1" <-> "OE2" Residue "A GLU 387": "OE1" <-> "OE2" Residue "A GLU 447": "OE1" <-> "OE2" Residue "B GLU 65": "OE1" <-> "OE2" Residue "C TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 75": "OE1" <-> "OE2" Residue "C GLU 187": "OE1" <-> "OE2" Residue "E GLU 89": "OE1" <-> "OE2" Residue "E GLU 91": "OE1" <-> "OE2" Residue "E GLU 111": "OE1" <-> "OE2" Residue "F GLU 43": "OE1" <-> "OE2" Residue "G GLU 125": "OE1" <-> "OE2" Residue "H GLU 62": "OE1" <-> "OE2" Residue "H GLU 79": "OE1" <-> "OE2" Residue "J GLU 133": "OE1" <-> "OE2" Residue "J GLU 162": "OE1" <-> "OE2" Residue "J GLU 234": "OE1" <-> "OE2" Residue "K GLU 92": "OE1" <-> "OE2" Residue "L GLU 139": "OE1" <-> "OE2" Residue "M GLU 535": "OE1" <-> "OE2" Residue "M PHE 546": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 660": "OE1" <-> "OE2" Residue "O GLU 150": "OE1" <-> "OE2" Residue "O GLU 194": "OE1" <-> "OE2" Residue "P ASP 183": "OD1" <-> "OD2" Residue "P GLU 209": "OE1" <-> "OE2" Residue "Q ARG 254": "NH1" <-> "NH2" Residue "Q GLU 370": "OE1" <-> "OE2" Residue "S GLU 4": "OE1" <-> "OE2" Residue "T GLU 78": "OE1" <-> "OE2" Residue "V GLU 138": "OE1" <-> "OE2" Residue "W GLU 56": "OE1" <-> "OE2" Residue "X GLU 77": "OE1" <-> "OE2" Residue "X GLU 125": "OE1" <-> "OE2" Residue "Y GLU 41": "OE1" <-> "OE2" Residue "a GLU 103": "OE1" <-> "OE2" Residue "b GLU 99": "OE1" <-> "OE2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c GLU 185": "OE1" <-> "OE2" Residue "e GLU 121": "OE1" <-> "OE2" Residue "f GLU 68": "OE1" <-> "OE2" Residue "g PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 34": "OE1" <-> "OE2" Residue "i GLU 274": "OE1" <-> "OE2" Residue "i GLU 318": "OE1" <-> "OE2" Residue "j GLU 32": "OE1" <-> "OE2" Residue "j GLU 38": "OE1" <-> "OE2" Residue "m GLU 170": "OE1" <-> "OE2" Residue "n GLU 33": "OE1" <-> "OE2" Residue "o GLU 113": "OE1" <-> "OE2" Residue "p GLU 54": "OE1" <-> "OE2" Residue "r GLU 141": "OE1" <-> "OE2" Residue "r GLU 222": "OE1" <-> "OE2" Residue "s GLU 204": "OE1" <-> "OE2" Residue "s GLU 227": "OE1" <-> "OE2" Residue "v GLU 45": "OE1" <-> "OE2" Residue "w GLU 251": "OE1" <-> "OE2" Residue "w GLU 274": "OE1" <-> "OE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 68014 Number of models: 1 Model: "" Number of chains: 68 Chain: "A" Number of atoms: 3320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3320 Classifications: {'peptide': 433} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 2, 'PTRANS': 20, 'TRANS': 410} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "B" Number of atoms: 1402 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1402 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 165} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "C" Number of atoms: 1248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1248 Classifications: {'peptide': 156} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 145} Chain: "E" Number of atoms: 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: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 687 Classifications: {'peptide': 86} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 81} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 693 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "H" Number of atoms: 910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 910 Classifications: {'peptide': 112} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 103} Chain: "I" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 780 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 11, 'TRANS': 85} Chain breaks: 1 Chain: "J" Number of atoms: 2751 Number of conformers: 1 Conformer: "" Number of residues, atoms: 342, 2751 Classifications: {'peptide': 342} Link IDs: {'PTRANS': 22, 'TRANS': 319} Chain: "K" Number of atoms: 366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 366 Classifications: {'peptide': 43} Link IDs: {'PTRANS': 3, 'TRANS': 39} Chain: "L" Number of atoms: 1016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1016 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 6, 'TRANS': 118} Chain: "M" Number of atoms: 5292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 690, 5292 Classifications: {'peptide': 690} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 32, 'TRANS': 657} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 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: 3451 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3451 Classifications: {'peptide': 430} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 401} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'2MR:plan-2': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "S" Number of atoms: 566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 566 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 741 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "U" Number of atoms: 639 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 639 Classifications: {'peptide': 83} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 71} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 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: 699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 699 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "Y" Number of atoms: 584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 584 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 6, 'TRANS': 60} Chain: "Z" Number of atoms: 641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 641 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 3, 'TRANS': 76} Chain: "a" Number of atoms: 1151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1151 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "b" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 819 Classifications: {'peptide': 98} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 11, 'TRANS': 86} Chain breaks: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "c" Number of atoms: 1315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1315 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 20, 'TRANS': 135} Chain: "d" Number of atoms: 1461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1461 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 10, 'TRANS': 164} Chain: "e" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 867 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 8, 'TRANS': 95} Chain: "f" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 377 Classifications: {'peptide': 49} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 3, 'TRANS': 45} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 57 Unresolved non-hydrogen dihedrals: 42 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'TYR:plan': 1, 'HIS:plan': 1, 'ARG:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 27 Chain: "g" Number of atoms: 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: 914 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 914 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "k" Number of atoms: 748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 748 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "l" Number of atoms: 4816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4816 Classifications: {'peptide': 606} Link IDs: {'PTRANS': 28, 'TRANS': 577} Chain: "m" Number of atoms: 1284 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1284 Classifications: {'peptide': 175} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 3, 'TRANS': 171} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 47 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 3, 'ASN:plan1': 1, 'TYR:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 37 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: 2501 Number of conformers: 1 Conformer: "" Number of residues, atoms: 318, 2501 Classifications: {'peptide': 318} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 296} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 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: 1028 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1028 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 25 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 26 Chain: "w" Number of atoms: 2583 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2583 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 303} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "A" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 39 Unusual residues: {'FMN': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 67 Unusual residues: {'PEE': 1, 'SF4': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 75 Unusual residues: {' UQ': 1, '970': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 20 Planarities with less than four sites: {' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 25 Chain: "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: 180 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 180 Unusual residues: {' UQ': 1, 'NDP': 1, 'PEE': 1, 'PLX': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 34 Unresolved non-hydrogen angles: 40 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {' UQ:plan-2': 1, ' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 30 Chain: "M" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' MG': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "N" Number of atoms: 103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 103 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 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: "V" Number of atoms: 194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 194 Unusual residues: {'CDL': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Chain: "W" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 41 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "X" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 152 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "e" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 55 Unresolved non-hydrogen dihedrals: 46 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PEE:plan-1': 1, 'PEE:plan-2': 1} Unresolved non-hydrogen planarities: 8 Chain: "g" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "j" Number of atoms: 144 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 144 Unusual residues: {'PEE': 2, 'PLX': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "k" Number of atoms: 95 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 95 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 5 Chain: "l" Number of atoms: 335 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 335 Unusual residues: {'CDL': 2, 'PEE': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 18 Chain: "n" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 55 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 45 Chain: "r" Number of atoms: 202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 202 Unusual residues: {'CDL': 1, 'PEE': 1, 'PLX': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "v" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 55 Unresolved non-hydrogen dihedrals: 46 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PEE:plan-1': 1, 'PEE:plan-2': 1} Unresolved non-hydrogen planarities: 8 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 2708 SG CYS A 382 48.595 48.182 171.247 1.00 15.01 S ATOM 3050 SG CYS A 425 47.770 45.147 177.106 1.00 16.83 S ATOM 2728 SG CYS A 385 45.423 43.865 171.227 1.00 16.21 S ATOM 2689 SG CYS A 379 43.103 48.785 175.006 1.00 17.60 S ATOM 3941 SG CYS B 113 37.860 63.525 135.999 1.00 12.98 S ATOM 3960 SG CYS B 116 42.982 61.277 139.902 1.00 11.73 S ATOM 3983 SG CYS B 119 44.053 64.044 134.537 1.00 12.27 S ATOM 4312 SG CYS B 162 41.629 58.148 135.091 1.00 9.94 S ATOM 4010 SG CYS B 123 50.052 66.786 130.119 1.00 10.95 S ATOM 4236 SG CYS B 152 48.711 64.963 124.094 1.00 5.69 S ATOM 4283 SG CYS B 158 46.587 61.223 129.043 1.00 9.68 S ATOM 4262 SG CYS B 155 52.749 61.699 127.516 1.00 5.92 S ATOM 5704 SG CYS C 166 55.412 65.051 120.003 1.00 9.77 S ATOM 4976 SG CYS C 72 55.813 66.550 113.792 1.00 12.75 S ATOM 4970 SG CYS C 71 61.169 64.753 117.131 1.00 13.76 S ATOM 5474 SG CYS C 136 57.702 70.145 118.914 1.00 11.36 S ATOM 14929 SG CYS M 131 41.790 61.559 151.974 1.00 10.93 S ATOM 14908 SG CYS M 128 45.605 56.897 149.034 1.00 9.94 S ATOM 14969 SG CYS M 137 47.442 60.501 154.246 1.00 11.40 S ATOM 15297 SG CYS M 179 45.479 60.753 165.267 1.00 12.87 S ATOM 15651 SG CYS M 226 42.414 63.380 160.866 1.00 12.78 S ATOM 15321 SG CYS M 182 39.847 63.386 166.907 1.00 13.88 S ATOM 15274 SG CYS M 176 39.922 57.913 163.491 1.00 12.01 S ATOM 14526 SG CYS M 78 57.117 56.591 169.393 1.00 13.43 S ATOM 14627 SG CYS M 92 55.206 58.646 171.579 1.00 15.58 S ATOM 14415 SG CYS M 64 50.802 58.357 169.237 1.00 11.92 S ATOM 14501 SG CYS M 75 51.939 56.416 166.373 1.00 12.13 S ATOM 21460 SG CYS O 135 32.540 30.552 179.102 1.00 38.13 S ATOM 21494 SG CYS O 140 31.743 27.113 179.576 1.00 40.30 S ATOM 21774 SG CYS O 176 36.683 31.793 181.676 1.00 36.59 S ATOM 21797 SG CYS O 180 37.253 28.701 182.417 1.00 43.05 S ATOM 28528 SG CYS T 86 30.625 50.100 143.741 1.00 23.13 S ATOM 28706 SG CYS T 111 31.718 53.513 144.873 1.00 25.69 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: 26.86, per 1000 atoms: 0.39 Number of scatterers: 68014 At special positions: 0 Unit cell: (213.766, 221.285, 227.73, 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 480 16.00 P 42 15.00 Mg 1 11.99 O 12193 8.00 N 11232 7.00 C 44037 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=9, symmetry=0 Simple disulfide: pdb=" SG CYS F 24 " - pdb=" SG CYS F 58 " distance=2.05 Simple disulfide: pdb=" SG CYS V 18 " - pdb=" SG CYS V 75 " distance=2.03 Simple disulfide: pdb=" SG CYS V 95 " - pdb=" SG CYS V 115 " distance=2.03 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=2.04 Simple disulfide: pdb=" SG CYS h 43 " - pdb=" SG CYS h 56 " distance=2.04 Simple disulfide: pdb=" SG CYS u 46 " - pdb=" SG CYS u 56 " distance=2.03 Simple disulfide: pdb=" SG CYS u 78 " - pdb=" SG CYS u 110 " distance=2.03 Simple disulfide: pdb=" SG CYS u 88 " - pdb=" SG CYS u 100 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 21.53 Conformation dependent library (CDL) restraints added in 9.2 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="FE2 FES M 803 " - pdb=" SG CYS M 64 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 92 " pdb=" FES O 301 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 176 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 140 " pdb=" SF4 A 501 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb=" SF4 B 301 " pdb="FE2 SF4 B 301 " - pdb=" SG CYS B 116 " pdb="FE1 SF4 B 301 " - pdb=" SG CYS B 113 " pdb="FE3 SF4 B 301 " - pdb=" SG CYS B 119 " pdb="FE4 SF4 B 301 " - pdb=" SG CYS B 162 " 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="FE2 SF4 C 301 " - pdb=" SG CYS C 72 " pdb="FE4 SF4 C 301 " - pdb=" SG CYS C 136 " pdb="FE3 SF4 C 301 " - pdb=" SG CYS C 71 " pdb=" SF4 M 801 " pdb="FE3 SF4 M 801 " - pdb=" NE2 HIS M 124 " pdb="FE4 SF4 M 801 " - pdb=" SG CYS M 137 " pdb="FE1 SF4 M 801 " - pdb=" SG CYS M 131 " pdb="FE2 SF4 M 801 " - pdb=" SG CYS M 128 " 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="FE3 SF4 M 802 " - pdb=" SG CYS M 182 " pdb="FE2 SF4 M 802 " - pdb=" SG CYS M 226 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN T 201 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 86 " pdb="ZN ZN T 201 " - pdb=" NE2 HIS T 95 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 111 " 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15530 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 357 helices and 29 sheets defined 52.2% alpha, 4.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.82 Creating SS restraints... Processing helix chain 'A' and resid 37 through 39 No H-bonds generated for 'chain 'A' and resid 37 through 39' Processing helix chain 'A' and resid 53 through 59 Processing helix chain 'A' and resid 65 through 71 Processing helix chain 'A' and resid 73 through 82 Processing helix chain 'A' and resid 95 through 102 removed outlier: 3.528A pdb=" N PHE A 101 " --> pdb=" O LEU A 97 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N MET A 102 " --> pdb=" O LYS A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 133 Processing helix chain 'A' and resid 135 through 148 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: 3.511A pdb=" N SER A 251 " --> pdb=" O THR A 247 " (cutoff:3.500A) Proline residue: A 252 - end of helix Processing helix chain 'A' and resid 259 through 263 Processing helix chain 'A' and resid 296 through 303 Processing helix chain 'A' and resid 311 through 313 No H-bonds generated for 'chain 'A' and resid 311 through 313' Processing helix chain 'A' and resid 329 through 332 No H-bonds generated for 'chain 'A' and resid 329 through 332' Processing helix chain 'A' and resid 339 through 344 Processing helix chain 'A' and resid 363 through 377 Processing helix chain 'A' and resid 383 through 401 removed outlier: 4.532A pdb=" N ASP A 390 " --> pdb=" O ARG A 386 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS A 401 " --> pdb=" O ALA A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 419 removed outlier: 4.026A pdb=" N ASP A 410 " --> pdb=" O ALA A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 427 through 441 Proline residue: A 434 - end of helix Processing helix chain 'A' and resid 443 through 457 Processing helix chain 'B' and resid 50 through 62 Processing helix chain 'B' and resid 64 through 78 removed outlier: 3.654A pdb=" N PHE B 78 " --> pdb=" O LEU B 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 118 through 122 Processing helix chain 'B' and resid 157 through 161 Processing helix chain 'B' and resid 180 through 183 Processing helix chain 'B' and resid 187 through 206 removed outlier: 5.645A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA B 203 " --> pdb=" O ALA B 199 " (cutoff:3.500A) Processing helix chain 'B' and resid 209 through 211 No H-bonds generated for 'chain 'B' and resid 209 through 211' Processing helix chain 'C' and resid 42 through 60 Processing helix chain 'C' and resid 71 through 79 removed outlier: 3.899A pdb=" N GLU C 75 " --> pdb=" O CYS C 71 " (cutoff:3.500A) 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 114 through 122 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 50 Proline residue: E 44 - end of helix Processing helix chain 'E' and resid 56 through 70 removed outlier: 4.214A 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: 4.423A pdb=" N PHE E 106 " --> pdb=" O HIS E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 124 Processing helix chain 'F' and resid 28 through 39 removed outlier: 4.912A pdb=" N GLY F 32 " --> pdb=" O GLY F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 41 through 47 Processing helix chain 'F' and resid 70 through 72 No H-bonds generated for 'chain 'F' and resid 70 through 72' Processing helix chain 'F' and resid 84 through 95 Processing helix chain 'G' and resid 76 through 88 Processing helix chain 'G' and resid 95 through 97 No H-bonds generated for 'chain 'G' and resid 95 through 97' Processing helix chain 'G' and resid 112 through 126 Processing helix chain 'G' and resid 141 through 152 Processing helix chain 'H' and resid 20 through 37 removed outlier: 3.891A pdb=" N GLN H 37 " --> pdb=" O ASP H 33 " (cutoff:3.500A) Processing helix chain 'H' and resid 43 through 60 Processing helix chain 'H' and resid 65 through 72 Processing helix chain 'H' and resid 78 through 97 Processing helix chain 'I' and resid 6 through 16 Processing helix chain 'I' and resid 54 through 56 No H-bonds generated for 'chain 'I' and resid 54 through 56' Processing helix chain 'I' and resid 60 through 62 No H-bonds generated for 'chain 'I' and resid 60 through 62' Processing helix chain 'J' and resid 38 through 40 No H-bonds generated for 'chain 'J' and resid 38 through 40' Processing helix chain 'J' and resid 64 through 76 removed outlier: 4.130A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N MET J 76 " --> pdb=" O HIS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 97 removed outlier: 5.098A pdb=" N HIS J 93 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Proline residue: J 96 - end of helix Processing helix chain 'J' and resid 113 through 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 214 through 223 removed outlier: 3.658A pdb=" N MET J 220 " --> pdb=" O TYR J 216 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ARG J 221 " --> pdb=" O PHE J 217 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N TRP J 222 " --> pdb=" O ALA J 218 " (cutoff:3.500A) removed outlier: 4.927A 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: 3.999A pdb=" N VAL J 307 " --> pdb=" O ARG J 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 316 through 322 Processing helix chain 'J' and resid 336 through 338 No H-bonds generated for 'chain 'J' and resid 336 through 338' Processing helix chain 'J' and resid 345 through 347 No H-bonds generated for 'chain 'J' and resid 345 through 347' Processing helix chain 'J' and resid 350 through 353 No H-bonds generated for 'chain 'J' and resid 350 through 353' Processing helix chain 'J' and resid 359 through 361 No H-bonds generated for 'chain 'J' and resid 359 through 361' Processing helix chain 'J' and resid 366 through 368 No H-bonds generated for 'chain 'J' and resid 366 through 368' Processing helix chain 'K' and resid 77 through 79 No H-bonds generated for 'chain 'K' and resid 77 through 79' Processing helix chain 'K' and resid 85 through 96 removed outlier: 4.478A pdb=" N LYS K 95 " --> pdb=" O VAL K 91 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N PHE K 96 " --> pdb=" O GLU K 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 64 No H-bonds generated for 'chain 'L' and resid 62 through 64' Processing helix chain 'L' and resid 69 through 73 removed outlier: 4.453A pdb=" N LYS L 73 " --> pdb=" O GLU L 70 " (cutoff:3.500A) Processing helix chain 'L' and resid 92 through 94 No H-bonds generated for 'chain 'L' and resid 92 through 94' 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: 3.765A 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: 3.729A pdb=" N ILE M 225 " --> pdb=" O ILE M 222 " (cutoff:3.500A) Processing helix chain 'M' and resid 288 through 292 Processing helix chain 'M' and resid 295 through 298 Processing helix chain 'M' and resid 319 through 332 Processing helix chain 'M' and resid 335 through 337 No H-bonds generated for 'chain 'M' and resid 335 through 337' Processing helix chain 'M' and resid 348 through 360 Processing helix chain 'M' and resid 382 through 385 removed outlier: 3.598A pdb=" N TYR M 385 " --> pdb=" O ARG M 382 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 382 through 385' Processing helix chain 'M' and resid 390 through 396 removed outlier: 3.716A pdb=" N VAL M 394 " --> pdb=" O THR M 390 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N GLU M 395 " --> pdb=" O ILE M 391 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N GLU M 396 " --> pdb=" O ALA M 392 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 390 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 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 527 Processing helix chain 'M' and resid 535 through 539 Processing helix chain 'M' and resid 557 through 559 No H-bonds generated for 'chain 'M' and resid 557 through 559' Processing helix chain 'M' and resid 589 through 591 No H-bonds generated for 'chain 'M' and resid 589 through 591' Processing helix chain 'M' and resid 619 through 630 Processing helix chain 'M' and resid 639 through 649 Processing helix chain 'M' and resid 651 through 654 Processing helix chain 'M' and resid 665 through 673 Processing helix chain 'M' and resid 691 through 693 No H-bonds generated for 'chain 'M' and resid 691 through 693' 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: 3.642A pdb=" N HIS N 17 " --> pdb=" O GLN N 13 " (cutoff:3.500A) Processing helix chain 'N' and resid 19 through 30 Processing helix chain 'N' and resid 79 through 81 No H-bonds generated for 'chain 'N' and resid 79 through 81' Processing helix chain 'N' and resid 84 through 90 Processing helix chain 'O' and resid 57 through 69 removed outlier: 3.841A pdb=" N ASN O 69 " --> pdb=" O ALA O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 90 removed outlier: 4.636A 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 141 No H-bonds generated for 'chain 'O' and resid 138 through 141' 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 209 Processing helix chain 'P' and resid 52 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 4.880A 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: 3.923A pdb=" N TRP P 165 " --> pdb=" O ALA P 162 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLU P 167 " --> pdb=" O ASN P 164 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N MET P 173 " --> pdb=" O ILE P 170 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N PHE P 174 " --> pdb=" O TRP P 171 " (cutoff:3.500A) Processing helix chain 'P' and resid 243 through 245 No H-bonds generated for 'chain 'P' and resid 243 through 245' Processing helix chain 'Q' and resid 41 through 47 removed outlier: 3.964A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 58 through 60 No H-bonds generated for 'chain 'Q' and resid 58 through 60' Processing helix chain 'Q' and resid 89 through 91 No H-bonds generated for 'chain 'Q' and resid 89 through 91' Processing helix chain 'Q' and resid 120 through 126 removed outlier: 3.737A pdb=" N TYR Q 126 " --> pdb=" O LYS Q 122 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 139 removed outlier: 3.909A pdb=" N ASP Q 137 " --> pdb=" O LEU Q 133 " (cutoff:3.500A) Processing helix chain 'Q' and resid 144 through 159 Processing helix chain 'Q' and resid 165 through 194 Processing helix chain 'Q' and resid 198 through 218 removed outlier: 3.853A pdb=" N GLU Q 205 " --> pdb=" O PHE Q 201 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLU Q 206 " --> pdb=" O TRP Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 240 through 262 removed outlier: 4.122A pdb=" N ASN Q 250 " --> pdb=" O GLU Q 246 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N SER Q 252 " --> pdb=" O SER Q 248 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N PHE Q 253 " --> pdb=" O LYS Q 249 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG Q 254 " --> pdb=" O ASN Q 250 " (cutoff:3.500A) Processing helix chain 'Q' and resid 266 through 272 Processing helix chain 'Q' and resid 280 through 285 Processing helix chain 'Q' and resid 290 through 296 removed outlier: 4.319A 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 310 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: 4.534A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 453 Processing helix chain 'Q' and resid 458 through 462 Processing helix chain 'S' and resid 2 through 30 removed outlier: 3.636A pdb=" N ILE S 5 " --> pdb=" O TRP S 2 " (cutoff:3.500A) Proline residue: S 7 - end of helix Proline residue: S 19 - end of helix removed outlier: 3.685A pdb=" N THR S 30 " --> pdb=" O HIS S 27 " (cutoff:3.500A) Processing helix chain 'S' and resid 42 through 54 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 removed outlier: 3.546A pdb=" N ALA T 72 " --> pdb=" O ILE T 68 " (cutoff:3.500A) 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 5 through 15 Processing helix chain 'U' and resid 17 through 35 Proline residue: U 33 - end of helix Processing helix chain 'U' and resid 39 through 48 Processing helix chain 'U' and resid 79 through 82 No H-bonds generated for 'chain 'U' and resid 79 through 82' Processing helix chain 'V' and resid 3 through 11 Processing helix chain 'V' and resid 18 through 43 Processing helix chain 'V' and resid 49 through 81 Processing helix chain 'V' and resid 87 through 105 Processing helix chain 'V' and resid 108 through 131 Processing helix chain 'W' and resid 32 through 97 removed outlier: 3.635A pdb=" N LEU W 43 " --> pdb=" O GLY W 39 " (cutoff:3.500A) Proline residue: W 73 - end of helix Processing helix chain 'W' and resid 130 through 138 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 135 No H-bonds generated for 'chain 'X' and resid 132 through 135' Processing helix chain 'X' and resid 141 through 151 Processing helix chain 'Y' and resid 52 through 75 Processing helix chain 'Y' and resid 77 through 81 removed outlier: 3.875A pdb=" N LEU Y 81 " --> pdb=" O ASP Y 78 " (cutoff:3.500A) Processing helix chain 'Y' and resid 89 through 91 No H-bonds generated for 'chain 'Y' and resid 89 through 91' Processing helix chain 'Y' and resid 94 through 97 No H-bonds generated for 'chain 'Y' and resid 94 through 97' Processing helix chain 'Z' and resid 19 through 21 No H-bonds generated for 'chain 'Z' and resid 19 through 21' Processing helix chain 'Z' and resid 28 through 39 removed outlier: 3.969A pdb=" N ARG Z 39 " --> pdb=" O LYS Z 35 " (cutoff:3.500A) Processing helix chain 'Z' and resid 46 through 53 removed outlier: 4.372A pdb=" N TRP Z 51 " --> pdb=" O ARG Z 47 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N ARG Z 52 " --> pdb=" O ASN Z 48 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N TYR Z 53 " --> pdb=" O GLU Z 49 " (cutoff:3.500A) Processing helix chain 'Z' and resid 63 through 67 Processing helix chain 'Z' and resid 71 through 88 Processing helix chain 'a' and resid 62 through 92 removed outlier: 4.253A pdb=" N THR a 78 " --> pdb=" O TYR a 74 " (cutoff:3.500A) Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 109 through 112 removed outlier: 3.732A pdb=" N TYR a 112 " --> pdb=" O HIS a 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 109 through 112' Processing helix chain 'a' and resid 116 through 125 Processing helix chain 'a' and resid 129 through 163 Processing helix chain 'a' and resid 176 through 178 No H-bonds generated for 'chain 'a' and resid 176 through 178' Processing helix chain 'b' and resid 6 through 26 Processing helix chain 'b' and resid 70 through 73 No H-bonds generated for 'chain 'b' and resid 70 through 73' Processing helix chain 'b' and resid 76 through 88 Processing helix chain '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 59 through 61 No H-bonds generated for 'chain 'c' and resid 59 through 61' Processing helix chain 'c' and resid 109 through 111 No H-bonds generated for 'chain 'c' and resid 109 through 111' Processing helix chain 'c' and resid 129 through 149 Processing helix chain 'd' and resid 29 through 40 Processing helix chain 'd' and resid 42 through 58 removed outlier: 3.611A pdb=" N LYS d 58 " --> pdb=" O GLN d 54 " (cutoff:3.500A) 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: 3.840A pdb=" N GLY d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N GLU d 119 " --> pdb=" O GLN d 115 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N SER d 120 " --> pdb=" O ARG d 116 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N TYR d 121 " --> pdb=" O GLU d 117 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ARG d 122 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N GLN d 123 " --> pdb=" O GLU d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 174 Processing helix chain 'e' and resid 66 through 69 No H-bonds generated for 'chain 'e' and resid 66 through 69' Processing helix chain 'e' and resid 80 through 95 Processing helix chain 'e' and resid 100 through 107 Processing helix chain 'e' and resid 115 through 131 Processing helix chain 'e' and resid 144 through 146 No H-bonds generated for 'chain 'e' and resid 144 through 146' Processing helix chain 'f' and resid 41 through 73 Processing helix chain 'g' and resid 19 through 22 Processing helix chain 'g' and resid 31 through 50 Processing helix chain 'g' and resid 60 through 98 removed outlier: 3.824A pdb=" N TYR g 76 " --> pdb=" O PHE g 72 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 102 No H-bonds generated for 'chain 'g' and resid 100 through 102' Processing helix chain 'h' and resid 6 through 10 Processing helix chain 'h' and resid 16 through 18 No H-bonds generated for 'chain 'h' and resid 16 through 18' Processing helix chain 'h' and resid 26 through 28 No H-bonds generated for 'chain 'h' and resid 26 through 28' Processing helix chain 'h' and resid 34 through 43 Processing helix chain 'h' and resid 49 through 55 removed outlier: 3.940A pdb=" N LYS h 54 " --> pdb=" O ILE h 50 " (cutoff:3.500A) Processing helix chain 'h' and resid 57 through 68 Processing helix chain 'h' and resid 70 through 88 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 Proline residue: i 42 - end of helix removed outlier: 3.784A pdb=" N MET i 45 " --> pdb=" O ILE i 41 " (cutoff:3.500A) Processing helix chain 'i' and resid 50 through 80 Processing helix chain 'i' and resid 92 through 106 Processing helix chain 'i' and resid 113 through 121 removed outlier: 4.321A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.790A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ALA i 137 " --> pdb=" O TRP i 133 " (cutoff:3.500A) Proline residue: i 138 - end of helix removed outlier: 3.607A pdb=" N GLN i 144 " --> pdb=" O SER i 140 " (cutoff:3.500A) Processing helix chain 'i' and resid 151 through 171 removed outlier: 3.856A pdb=" N LEU i 170 " --> pdb=" O GLY i 166 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 194 removed outlier: 3.949A pdb=" N VAL i 193 " --> pdb=" O TRP i 189 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU i 194 " --> pdb=" O MET i 190 " (cutoff:3.500A) Processing helix chain 'i' and resid 198 through 221 Processing helix chain 'i' and resid 227 through 235 removed outlier: 3.658A pdb=" N HIS i 232 " --> pdb=" O LEU i 228 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.605A 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 270 Proline residue: i 262 - end of helix Processing helix chain 'i' and resid 277 through 300 removed outlier: 4.007A pdb=" N LEU i 287 " --> pdb=" O ALA i 283 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ASN i 289 " --> pdb=" O THR i 285 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU i 296 " --> pdb=" O PHE i 292 " (cutoff:3.500A) Processing helix chain 'i' and resid 310 through 316 Processing helix chain 'i' and resid 326 through 334 Processing helix chain 'i' and resid 337 through 345 Proline residue: i 341 - end of helix Processing helix chain 'j' and resid 2 through 23 Processing helix chain 'j' and resid 56 through 80 removed outlier: 3.738A pdb=" N LEU j 67 " --> pdb=" O LEU j 63 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU j 68 " --> pdb=" O LEU j 64 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALA j 70 " --> pdb=" O ASP j 66 " (cutoff:3.500A) Proline residue: j 74 - end of helix removed outlier: 5.807A pdb=" N TRP j 77 " --> pdb=" O LEU j 73 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N GLN j 80 " --> pdb=" O PRO j 76 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 107 Processing helix chain 'k' and resid 3 through 20 Processing helix chain 'k' and resid 26 through 51 Processing helix chain 'k' and resid 55 through 85 removed outlier: 3.992A pdb=" N MET k 58 " --> pdb=" O LEU k 55 " (cutoff:3.500A) Proline residue: k 60 - end of helix removed outlier: 4.346A pdb=" N CYS k 69 " --> pdb=" O PHE k 66 " (cutoff:3.500A) 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 15 removed outlier: 3.872A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LEU l 15 " --> pdb=" O THR l 11 " (cutoff:3.500A) Processing helix chain 'l' and resid 17 through 23 removed outlier: 4.876A pdb=" N ASN l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.267A pdb=" N VAL l 49 " --> pdb=" O THR l 45 " (cutoff:3.500A) Proline residue: l 50 - end of helix Processing helix chain 'l' and resid 84 through 107 Proline residue: l 91 - end of helix removed outlier: 3.845A pdb=" N TRP l 106 " --> pdb=" O GLU l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 114 through 133 Processing helix chain 'l' and resid 137 through 155 Processing helix chain 'l' and resid 162 through 193 removed outlier: 3.822A pdb=" N GLY l 178 " --> pdb=" O TYR l 174 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLY l 181 " --> pdb=" O ILE l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 198 through 204 Processing helix chain 'l' and resid 210 through 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: 4.106A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N GLU l 238 " --> pdb=" O PRO l 234 " (cutoff:3.500A) Processing helix chain 'l' and resid 241 through 250 removed outlier: 3.764A pdb=" N HIS l 248 " --> pdb=" O SER l 244 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N SER l 249 " --> pdb=" O ALA l 245 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N SER l 250 " --> pdb=" O LEU l 246 " (cutoff:3.500A) Processing helix chain 'l' and resid 255 through 262 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: 3.591A pdb=" N ALA l 289 " --> pdb=" O THR l 285 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE l 293 " --> pdb=" O ALA l 289 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N THR l 294 " --> pdb=" O LEU l 290 " (cutoff:3.500A) Processing helix chain 'l' and resid 298 through 318 Processing helix chain 'l' and resid 322 through 349 removed outlier: 4.116A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N PHE l 335 " --> pdb=" O MET l 331 " (cutoff:3.500A) Processing helix chain 'l' and resid 356 through 358 No H-bonds generated for 'chain 'l' and resid 356 through 358' Processing helix chain 'l' and resid 367 through 380 Processing helix chain 'l' and resid 392 through 400 Processing helix chain 'l' and resid 406 through 431 removed outlier: 3.690A pdb=" N ALA l 420 " --> pdb=" O THR l 416 " (cutoff:3.500A) Processing helix chain 'l' and resid 448 through 469 removed outlier: 3.701A pdb=" N LEU l 457 " --> pdb=" O SER l 453 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.466A 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: 3.955A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N TYR l 509 " --> pdb=" O ASN l 505 " (cutoff:3.500A) Processing helix chain 'l' and resid 518 through 524 Processing helix chain 'l' and resid 526 through 533 Proline residue: l 530 - end of helix removed outlier: 4.307A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) Processing helix chain 'l' and resid 536 through 547 removed outlier: 3.609A pdb=" N GLN l 546 " --> pdb=" O LEU l 542 " (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 602 removed outlier: 3.930A pdb=" N LEU l 589 " --> pdb=" O LYS l 585 " (cutoff:3.500A) Processing helix chain 'm' and resid 5 through 21 removed outlier: 3.536A pdb=" N PHE m 20 " --> pdb=" O GLY m 16 " (cutoff:3.500A) Processing helix chain 'm' and resid 26 through 47 removed outlier: 3.514A pdb=" N PHE m 47 " --> pdb=" O ILE m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 50 through 74 removed outlier: 3.543A pdb=" N ALA m 73 " --> pdb=" O GLY m 69 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 109 Processing helix chain 'm' and resid 138 through 149 removed outlier: 4.062A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N TYR m 147 " --> pdb=" O ILE m 143 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N SER m 148 " --> pdb=" O ALA m 144 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 173 removed outlier: 3.523A pdb=" N ARG m 173 " --> pdb=" O MET m 169 " (cutoff:3.500A) Processing helix chain 'n' and resid 5 through 11 removed outlier: 4.780A pdb=" N ASP n 10 " --> pdb=" O GLN n 6 " (cutoff:3.500A) Processing helix chain 'n' and resid 16 through 34 removed outlier: 3.642A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 20 through 22 No H-bonds generated for 'chain 'o' and resid 20 through 22' Processing helix chain 'o' and resid 27 through 51 removed outlier: 3.714A pdb=" N GLN o 50 " --> pdb=" O GLU o 46 " (cutoff:3.500A) Processing helix chain 'o' and resid 63 through 73 Processing helix chain 'o' and resid 77 through 79 No H-bonds generated for 'chain 'o' and resid 77 through 79' Processing helix chain 'o' and resid 84 through 117 Proline residue: o 97 - end of helix Processing helix chain 'p' and resid 12 through 30 Processing helix chain 'p' and resid 34 through 51 removed outlier: 4.563A pdb=" N HIS p 51 " --> pdb=" O ARG p 47 " (cutoff:3.500A) Processing helix chain 'p' and resid 57 through 74 Processing helix chain 'p' and resid 101 through 106 Processing helix chain 'p' and resid 109 through 113 Processing helix chain 'p' and resid 116 through 142 removed outlier: 3.624A pdb=" N SER p 132 " --> pdb=" O LEU p 128 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TRP p 133 " --> pdb=" O ARG p 129 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ARG p 135 " --> pdb=" O GLU p 131 " (cutoff:3.500A) Processing helix chain 'p' and resid 168 through 171 No H-bonds generated for 'chain 'p' and resid 168 through 171' Processing helix chain 'r' and resid 2 through 16 Proline residue: r 7 - end of helix removed outlier: 4.252A 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: 4.168A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 60 through 80 Proline residue: r 64 - end of helix removed outlier: 3.806A pdb=" N LEU r 73 " --> pdb=" O THR r 69 " (cutoff:3.500A) Proline residue: r 74 - end of helix Processing helix chain 'r' and resid 89 through 110 Processing helix chain 'r' and resid 115 through 136 removed outlier: 4.848A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.429A 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 142 through 171 removed outlier: 3.811A pdb=" N THR r 153 " --> pdb=" O PHE r 149 " (cutoff:3.500A) Proline residue: r 159 - end of helix removed outlier: 3.554A pdb=" N VAL r 162 " --> pdb=" O LEU r 158 " (cutoff:3.500A) Processing helix chain 'r' and resid 176 through 181 Processing helix chain 'r' and resid 190 through 204 removed outlier: 4.126A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.097A pdb=" N LYS r 218 " --> pdb=" O LEU r 214 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL r 221 " --> pdb=" O PRO r 217 " (cutoff:3.500A) Processing helix chain 'r' and resid 225 through 233 Processing helix chain 'r' and resid 237 through 250 removed outlier: 4.944A pdb=" N THR r 248 " --> pdb=" O MET r 244 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N ILE r 249 " --> pdb=" O ARG r 245 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LEU r 250 " --> pdb=" O ILE r 246 " (cutoff:3.500A) Processing helix chain 'r' and resid 253 through 257 removed outlier: 3.838A pdb=" N MET r 257 " --> pdb=" O THR r 254 " (cutoff:3.500A) Processing helix chain 'r' and resid 259 through 277 removed outlier: 4.225A pdb=" N ILE r 270 " --> pdb=" O MET r 266 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU r 277 " --> pdb=" O SER r 273 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 removed outlier: 4.134A pdb=" N LEU r 296 " --> pdb=" O SER r 292 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL r 297 " --> pdb=" O HIS r 293 " (cutoff:3.500A) Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.506A pdb=" N ASN r 333 " --> pdb=" O LEU r 329 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG r 336 " --> pdb=" O THR r 332 " (cutoff:3.500A) Processing helix chain 'r' and resid 353 through 366 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 390 through 415 removed outlier: 4.407A pdb=" N THR r 403 " --> pdb=" O MET r 400 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N LEU r 408 " --> pdb=" O LEU r 405 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N THR r 413 " --> pdb=" O MET r 410 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR r 414 " --> pdb=" O LEU r 411 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLN r 415 " --> pdb=" O ILE r 412 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 448 Proline residue: r 443 - end of helix removed outlier: 3.771A pdb=" N THR r 448 " --> pdb=" O LEU r 444 " (cutoff:3.500A) Processing helix chain 'r' and resid 451 through 454 Processing helix chain 's' and resid 2 through 32 Proline residue: s 12 - end of helix removed outlier: 3.780A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) Processing helix chain 's' and resid 42 through 44 No H-bonds generated for 'chain 's' and resid 42 through 44' Processing helix chain 's' and resid 47 through 56 Processing helix chain 's' and resid 68 through 86 Proline residue: s 75 - end of helix removed outlier: 4.471A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 removed outlier: 3.922A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 157 removed outlier: 5.002A pdb=" N VAL s 144 " --> pdb=" O ILE s 140 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ASN s 157 " --> pdb=" O VAL s 153 " (cutoff:3.500A) Processing helix chain 's' and resid 163 through 168 Processing helix chain 's' and resid 174 through 176 No H-bonds generated for 'chain 's' and resid 174 through 176' Processing helix chain 's' and resid 179 through 192 removed outlier: 3.696A pdb=" N MET s 184 " --> pdb=" O PRO s 180 " (cutoff:3.500A) Processing helix chain 's' and resid 204 through 207 No H-bonds generated for 'chain 's' and resid 204 through 207' Processing helix chain 's' and resid 210 through 212 No H-bonds generated for 'chain 's' and resid 210 through 212' Processing helix chain 's' and resid 217 through 242 Processing helix chain 's' and resid 252 through 274 Processing helix chain 's' and resid 282 through 291 removed outlier: 3.698A pdb=" N MET s 286 " --> pdb=" O TYR s 282 " (cutoff:3.500A) Processing helix chain 's' and resid 293 through 311 Proline residue: s 308 - end of helix Processing helix chain 'u' and resid 22 through 27 Processing helix chain 'u' and resid 29 through 35 Processing helix chain 'u' and resid 37 through 50 Processing helix chain 'u' and resid 57 through 77 Processing helix chain 'u' and resid 80 through 91 removed outlier: 3.712A pdb=" N CYS u 88 " --> pdb=" O GLU u 84 " (cutoff:3.500A) 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 43 through 49 Processing helix chain 'v' and resid 60 through 72 Processing helix chain 'v' and resid 81 through 124 Processing helix chain 'w' and resid 40 through 44 Processing helix chain 'w' and resid 70 through 81 Processing helix chain 'w' and resid 94 through 97 Processing helix chain 'w' and resid 114 through 119 Processing helix chain 'w' and resid 127 through 153 Processing helix chain 'w' and resid 166 through 175 removed outlier: 3.896A pdb=" N ARG w 175 " --> pdb=" O ALA w 172 " (cutoff:3.500A) Processing helix chain 'w' and resid 181 through 192 Processing helix chain 'w' and resid 195 through 197 No H-bonds generated for 'chain 'w' and resid 195 through 197' 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 Processing helix chain 'w' and resid 245 through 250 Processing helix chain 'w' and resid 266 through 274 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: 3.876A 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 345 through 347 No H-bonds generated for 'chain 'w' and resid 345 through 347' Processing helix chain 'w' and resid 352 through 354 No H-bonds generated for 'chain 'w' and resid 352 through 354' Processing sheet with id= A, first strand: chain 'A' and resid 239 through 244 removed outlier: 6.375A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.604A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N VAL A 198 " --> pdb=" O ILE A 158 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 286 through 291 Processing sheet with id= C, first strand: chain 'B' and resid 101 through 103 Processing sheet with id= D, first strand: chain 'B' and resid 128 through 134 removed outlier: 5.997A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N THR B 142 " --> pdb=" O GLU B 133 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 102 through 106 removed outlier: 6.622A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.540A 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: 6.418A 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: 6.846A pdb=" N ARG F 68 " --> pdb=" O ARG F 17 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ILE F 19 " --> pdb=" O TRP F 66 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N TRP F 66 " --> pdb=" O ILE F 19 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N ILE F 21 " --> pdb=" O LYS F 64 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LYS F 64 " --> pdb=" O ILE F 21 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'J' and resid 262 through 265 removed outlier: 6.572A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 7.549A pdb=" N PHE J 265 " --> pdb=" O ILE J 200 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LYS J 202 " --> pdb=" O PHE J 265 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.550A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N ILE J 81 " --> pdb=" O VAL J 58 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'J' and resid 226 through 228 Processing sheet with id= I, first strand: chain 'L' and resid 144 through 147 Processing sheet with id= J, first strand: chain 'L' and resid 106 through 108 Processing sheet with id= K, first strand: chain 'M' and resid 32 through 36 Processing sheet with id= L, first strand: chain 'M' and resid 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 removed outlier: 6.166A pdb=" N ARG M 266 " --> pdb=" O VAL M 270 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N VAL M 270 " --> pdb=" O ARG M 266 " (cutoff:3.500A) 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 338 through 342 removed outlier: 6.272A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 7.842A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.038A 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 428 through 432 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: 6.618A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.886A 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: 6.397A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 7.713A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 5.908A 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: 6.849A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N LEU P 84 " --> pdb=" O ARG P 140 " (cutoff:3.500A) removed outlier: 4.989A 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: 6.267A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 5.524A 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 69 through 71 Processing sheet with id= AA, first strand: chain 'l' and resid 62 through 67 removed outlier: 6.621A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.429A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.474A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'w' and resid 84 through 86 2900 hydrogen bonds defined for protein. 8154 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: 25.58 Time building geometry restraints manager: 23.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.40: 27731 1.40 - 1.62: 41032 1.62 - 1.84: 857 1.84 - 2.06: 1 2.06 - 2.28: 80 Bond restraints: 69701 Sorted by residual: bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.298 0.226 2.00e-02 2.50e+03 1.28e+02 bond pdb=" C18 UQ C 303 " pdb=" C19 UQ C 303 " ideal model delta sigma weight residual 1.336 1.557 -0.221 2.00e-02 2.50e+03 1.23e+02 bond pdb=" C18 UQ J 403 " pdb=" C19 UQ J 403 " ideal model delta sigma weight residual 1.336 1.556 -0.220 2.00e-02 2.50e+03 1.21e+02 bond pdb=" C13 UQ J 403 " pdb=" C14 UQ J 403 " ideal model delta sigma weight residual 1.335 1.549 -0.214 2.00e-02 2.50e+03 1.14e+02 bond pdb=" C17 970 C 302 " pdb=" O16 970 C 302 " ideal model delta sigma weight residual 1.355 1.568 -0.213 2.00e-02 2.50e+03 1.13e+02 ... (remaining 69696 not shown) Histogram of bond angle deviations from ideal: 73.52 - 85.74: 76 85.74 - 97.95: 2 97.95 - 110.17: 13463 110.17 - 122.38: 72456 122.38 - 134.60: 8255 Bond angle restraints: 94252 Sorted by residual: angle pdb=" PA NDP J 402 " pdb=" O3 NDP J 402 " pdb=" PN NDP J 402 " ideal model delta sigma weight residual 107.74 124.83 -17.09 1.95e+00 2.62e-01 7.65e+01 angle pdb=" C11 CDL N 202 " pdb=" CA5 CDL N 202 " pdb=" OA6 CDL N 202 " ideal model delta sigma weight residual 111.33 120.73 -9.40 1.32e+00 5.72e-01 5.06e+01 angle pdb=" C5B NDP J 402 " pdb=" O5B NDP J 402 " pdb=" PA NDP J 402 " ideal model delta sigma weight residual 103.84 117.37 -13.53 1.91e+00 2.73e-01 5.00e+01 angle pdb=" C51 CDL N 202 " pdb=" CB5 CDL N 202 " pdb=" OB6 CDL N 202 " ideal model delta sigma weight residual 111.33 120.46 -9.13 1.32e+00 5.72e-01 4.77e+01 angle pdb=" O1X NDP J 402 " pdb=" P2B NDP J 402 " pdb=" O3X NDP J 402 " ideal model delta sigma weight residual 117.46 109.44 8.02 1.17e+00 7.36e-01 4.73e+01 ... (remaining 94247 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.73: 41052 34.73 - 69.46: 1209 69.46 - 104.19: 119 104.19 - 138.92: 17 138.92 - 173.65: 20 Dihedral angle restraints: 42417 sinusoidal: 18327 harmonic: 24090 Sorted by residual: dihedral pdb=" C5' ADP w 401 " pdb=" O5' ADP w 401 " pdb=" PA ADP w 401 " pdb=" O2A ADP w 401 " ideal model delta sinusoidal sigma weight residual 300.00 126.35 173.65 1 2.00e+01 2.50e-03 4.79e+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 60.31 -162.72 1 2.00e+01 2.50e-03 4.69e+01 dihedral pdb=" CB CYS u 78 " pdb=" SG CYS u 78 " pdb=" SG CYS u 110 " pdb=" CB CYS u 110 " ideal model delta sinusoidal sigma weight residual -86.00 -143.81 57.81 1 1.00e+01 1.00e-02 4.49e+01 ... (remaining 42414 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.091: 9588 0.091 - 0.182: 567 0.182 - 0.273: 23 0.273 - 0.364: 2 0.364 - 0.455: 3 Chirality restraints: 10183 Sorted by residual: chirality pdb=" CA CYS j 39 " pdb=" N CYS j 39 " pdb=" C CYS j 39 " pdb=" CB CYS j 39 " both_signs ideal model delta sigma weight residual False 2.51 2.05 0.46 2.00e-01 2.50e+01 5.19e+00 chirality pdb=" CA PHE B 78 " pdb=" N PHE B 78 " pdb=" C PHE B 78 " pdb=" CB PHE B 78 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 3.95e+00 chirality pdb=" C3B NDP J 402 " pdb=" C2B NDP J 402 " pdb=" C4B NDP J 402 " pdb=" O3B NDP J 402 " both_signs ideal model delta sigma weight residual False -2.75 -2.36 -0.38 2.00e-01 2.50e+01 3.70e+00 ... (remaining 10180 not shown) Planarity restraints: 11761 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C10 UQ C 303 " -0.075 2.00e-02 2.50e+03 2.66e-01 8.86e+02 pdb=" C11 UQ C 303 " 0.098 2.00e-02 2.50e+03 pdb=" C7 UQ C 303 " -0.253 2.00e-02 2.50e+03 pdb=" C8 UQ C 303 " 0.468 2.00e-02 2.50e+03 pdb=" C9 UQ C 303 " -0.237 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 UQ J 403 " -0.109 2.00e-02 2.50e+03 2.60e-01 8.44e+02 pdb=" C11 UQ J 403 " 0.061 2.00e-02 2.50e+03 pdb=" C7 UQ J 403 " 0.236 2.00e-02 2.50e+03 pdb=" C8 UQ J 403 " -0.447 2.00e-02 2.50e+03 pdb=" C9 UQ J 403 " 0.259 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C12 UQ J 403 " -0.201 2.00e-02 2.50e+03 2.27e-01 6.44e+02 pdb=" C13 UQ J 403 " 0.142 2.00e-02 2.50e+03 pdb=" C14 UQ J 403 " 0.356 2.00e-02 2.50e+03 pdb=" C15 UQ J 403 " -0.034 2.00e-02 2.50e+03 pdb=" C16 UQ J 403 " -0.263 2.00e-02 2.50e+03 ... (remaining 11758 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 799 2.64 - 3.21: 61040 3.21 - 3.77: 107657 3.77 - 4.34: 157095 4.34 - 4.90: 253507 Nonbonded interactions: 580098 Sorted by model distance: nonbonded pdb=" N1 FMN A 502 " pdb=" O3' FMN A 502 " model vdw 2.078 2.520 nonbonded pdb=" OH TYR n 26 " pdb=" NH2 ARG n 30 " model vdw 2.197 2.520 nonbonded pdb=" OG1 THR r 357 " pdb=" O1 CDL l 702 " model vdw 2.199 2.440 nonbonded pdb=" NH2 ARG A 152 " pdb=" O PRO K 99 " model vdw 2.207 2.520 nonbonded pdb=" O ASP Y 76 " pdb=" OH TYR l 385 " model vdw 2.209 2.440 ... (remaining 580093 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'G' and (resid 69 through 95 or (resid 96 through 97 and (name N or name \ CA or name C or name O or name CB )) or resid 98 through 156 or resid 201)) selection = (chain 'X' and (resid 69 through 149 or (resid 150 through 153 and (name N or na \ me CA or name C or name O or name CB )) or resid 154 through 156 or resid 201)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 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: 1.390 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 8.800 Check model and map are aligned: 0.760 Set scattering table: 0.480 Process input model: 164.140 Find NCS groups from input model: 2.260 Set up NCS constraints: 0.290 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:13.540 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 191.750 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8402 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 0.315 69701 Z= 0.491 Angle : 0.813 17.087 94252 Z= 0.414 Chirality : 0.045 0.455 10183 Planarity : 0.008 0.266 11761 Dihedral : 16.511 173.653 26860 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.76 % Favored : 96.17 % Rotamer: Outliers : 0.14 % Allowed : 0.62 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.09), residues: 8172 helix: 1.46 (0.08), residues: 4269 sheet: -0.05 (0.24), residues: 420 loop : -0.62 (0.10), residues: 3483 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.078 0.001 TRP J 108 HIS 0.008 0.001 HIS M 460 PHE 0.029 0.002 PHE s 270 TYR 0.046 0.001 TYR C 142 ARG 0.008 0.000 ARG C 191 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1604 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 1594 time to evaluate : 5.791 Fit side-chains revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 214 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7908 (mm-30) REVERT: A 396 MET cc_start: 0.8512 (mmm) cc_final: 0.8205 (mmp) REVERT: C 49 LYS cc_start: 0.8863 (mptt) cc_final: 0.8604 (mmpt) REVERT: E 68 MET cc_start: 0.8717 (mmm) cc_final: 0.8504 (mmp) REVERT: E 92 GLU cc_start: 0.8267 (mt-10) cc_final: 0.8015 (mt-10) REVERT: F 34 ARG cc_start: 0.8353 (mtm-85) cc_final: 0.8078 (mtm-85) REVERT: H 89 SER cc_start: 0.9117 (t) cc_final: 0.8765 (m) REVERT: L 78 ARG cc_start: 0.8241 (ttp80) cc_final: 0.7885 (ttt-90) REVERT: L 131 LYS cc_start: 0.8982 (ttpt) cc_final: 0.8664 (ttpp) REVERT: N 93 MET cc_start: 0.8971 (mtt) cc_final: 0.8746 (mtt) REVERT: O 48 ASN cc_start: 0.7864 (t0) cc_final: 0.7578 (t0) REVERT: O 84 ASP cc_start: 0.7969 (t70) cc_final: 0.7731 (t0) REVERT: O 192 TYR cc_start: 0.9013 (m-10) cc_final: 0.8746 (m-80) REVERT: O 204 ILE cc_start: 0.8249 (mt) cc_final: 0.7950 (mm) REVERT: Q 222 MET cc_start: 0.8809 (ptp) cc_final: 0.8571 (ptp) REVERT: Q 337 MET cc_start: 0.8971 (mtm) cc_final: 0.8678 (mtm) REVERT: V 44 LYS cc_start: 0.7956 (ttpt) cc_final: 0.7719 (ttmm) REVERT: V 106 ARG cc_start: 0.7409 (mtt-85) cc_final: 0.6734 (mmp-170) REVERT: X 86 VAL cc_start: 0.9030 (t) cc_final: 0.8796 (t) REVERT: d 43 ARG cc_start: 0.7368 (ttp-170) cc_final: 0.7110 (ttt180) REVERT: e 121 GLU cc_start: 0.7910 (mm-30) cc_final: 0.7626 (mm-30) REVERT: e 125 LEU cc_start: 0.9054 (mt) cc_final: 0.8781 (mp) REVERT: f 60 LYS cc_start: 0.8486 (ttpt) cc_final: 0.8114 (tttp) REVERT: f 69 TYR cc_start: 0.8589 (t80) cc_final: 0.8375 (t80) REVERT: i 1 MET cc_start: 0.8477 (ttm) cc_final: 0.8177 (ttm) REVERT: i 40 MET cc_start: 0.8785 (tpt) cc_final: 0.8119 (tpt) REVERT: i 157 MET cc_start: 0.9154 (mtm) cc_final: 0.8916 (mtp) REVERT: j 38 GLU cc_start: 0.8571 (tt0) cc_final: 0.8362 (tt0) REVERT: l 579 ASN cc_start: 0.7481 (m-40) cc_final: 0.7265 (m110) REVERT: m 50 SER cc_start: 0.8007 (p) cc_final: 0.7762 (m) REVERT: o 108 ASP cc_start: 0.7976 (t70) cc_final: 0.7627 (t70) REVERT: o 112 LYS cc_start: 0.8664 (ttpp) cc_final: 0.8450 (ttmm) REVERT: r 1 MET cc_start: 0.8070 (tpt) cc_final: 0.7477 (tpt) REVERT: r 10 MET cc_start: 0.8687 (mmp) cc_final: 0.8365 (mmp) REVERT: r 294 MET cc_start: 0.8742 (mmm) cc_final: 0.8393 (mmp) REVERT: r 302 MET cc_start: 0.9490 (mmp) cc_final: 0.9247 (mmp) REVERT: r 335 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7657 (mt-10) REVERT: s 183 MET cc_start: 0.8556 (mtp) cc_final: 0.8280 (mtp) REVERT: s 234 MET cc_start: 0.8456 (mmm) cc_final: 0.8180 (mmt) REVERT: u 126 SER cc_start: 0.9246 (p) cc_final: 0.8670 (p) REVERT: w 286 GLN cc_start: 0.7717 (mm-40) cc_final: 0.7136 (mp10) outliers start: 10 outliers final: 7 residues processed: 1603 average time/residue: 1.5872 time to fit residues: 3275.5339 Evaluate side-chains 1141 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1134 time to evaluate : 5.797 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 258 LEU Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain m residue 23 LYS Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 146 LEU Chi-restraints excluded: chain s residue 49 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 679 optimal weight: 1.9990 chunk 610 optimal weight: 2.9990 chunk 338 optimal weight: 0.1980 chunk 208 optimal weight: 8.9990 chunk 411 optimal weight: 2.9990 chunk 325 optimal weight: 7.9990 chunk 630 optimal weight: 9.9990 chunk 244 optimal weight: 7.9990 chunk 383 optimal weight: 1.9990 chunk 469 optimal weight: 10.0000 chunk 731 optimal weight: 2.9990 overall best weight: 2.0388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 344 GLN ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 451 GLN B 59 GLN E 45 ASN F 62 GLN F 93 ASN I 73 GLN ** J 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 GLN L 85 ASN M 164 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 453 GLN M 677 GLN N 13 GLN N 112 ASN N 135 GLN O 41 HIS P 51 ASN P 63 GLN Q 92 HIS Q 147 ASN W 90 ASN Z 48 ASN ** Z 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 89 HIS e 132 ASN e 148 GLN i 150 ASN ** i 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 268 GLN i 322 GLN j 28 ASN l 136 ASN l 405 ASN ** o 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 ASN p 51 HIS r 20 HIS r 255 ASN r 304 GLN u 77 HIS u 95 GLN w 322 HIS Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8488 moved from start: 0.1415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 69701 Z= 0.250 Angle : 0.573 13.196 94252 Z= 0.285 Chirality : 0.042 0.278 10183 Planarity : 0.005 0.059 11761 Dihedral : 14.867 179.354 10710 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 7.00 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.77 % Favored : 96.18 % Rotamer: Outliers : 2.46 % Allowed : 10.56 % Favored : 86.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.09), residues: 8172 helix: 1.55 (0.08), residues: 4288 sheet: -0.01 (0.25), residues: 421 loop : -0.60 (0.10), residues: 3463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.009 0.001 HIS Q 60 PHE 0.027 0.002 PHE i 292 TYR 0.025 0.002 TYR l 422 ARG 0.007 0.000 ARG e 124 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1315 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1139 time to evaluate : 5.865 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 396 MET cc_start: 0.8509 (mmm) cc_final: 0.8106 (mmp) REVERT: C 49 LYS cc_start: 0.8877 (mptt) cc_final: 0.8601 (mmtt) REVERT: C 119 LYS cc_start: 0.8982 (OUTLIER) cc_final: 0.8678 (ttmm) REVERT: E 68 MET cc_start: 0.8711 (mmm) cc_final: 0.8491 (mmp) REVERT: F 34 ARG cc_start: 0.8391 (mtm-85) cc_final: 0.8083 (mtm-85) REVERT: G 90 TYR cc_start: 0.7717 (t80) cc_final: 0.7286 (t80) REVERT: G 107 ASP cc_start: 0.7996 (t0) cc_final: 0.7688 (t0) REVERT: H 70 GLU cc_start: 0.7323 (OUTLIER) cc_final: 0.7018 (mp0) REVERT: H 83 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8129 (tm-30) REVERT: H 89 SER cc_start: 0.9086 (t) cc_final: 0.8787 (m) REVERT: I 93 LYS cc_start: 0.7731 (ttpp) cc_final: 0.7514 (ttpp) REVERT: J 259 LYS cc_start: 0.8151 (mtpt) cc_final: 0.7767 (mmtt) REVERT: J 303 ARG cc_start: 0.7606 (tpm170) cc_final: 0.7395 (tpm170) REVERT: K 100 GLN cc_start: 0.8524 (OUTLIER) cc_final: 0.7163 (mp10) REVERT: L 78 ARG cc_start: 0.8345 (ttp80) cc_final: 0.8079 (ttt180) REVERT: M 39 GLN cc_start: 0.7681 (OUTLIER) cc_final: 0.7124 (tp40) REVERT: N 93 MET cc_start: 0.8851 (mtt) cc_final: 0.8604 (mtt) REVERT: O 48 ASN cc_start: 0.7876 (t0) cc_final: 0.7588 (t0) REVERT: O 84 ASP cc_start: 0.8019 (t70) cc_final: 0.7760 (t0) REVERT: O 192 TYR cc_start: 0.9013 (m-10) cc_final: 0.8765 (m-80) REVERT: P 124 ASN cc_start: 0.8955 (m110) cc_final: 0.8729 (m110) REVERT: Q 52 MET cc_start: 0.8290 (mmt) cc_final: 0.7830 (mmt) REVERT: Q 336 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7542 (tt0) REVERT: T 64 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.6870 (mt-10) REVERT: V 106 ARG cc_start: 0.7404 (mtt-85) cc_final: 0.6720 (mmp-170) REVERT: V 120 LEU cc_start: 0.8696 (OUTLIER) cc_final: 0.8379 (mm) REVERT: W 52 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7798 (mtmm) REVERT: W 108 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7538 (tt0) REVERT: X 86 VAL cc_start: 0.8912 (t) cc_final: 0.8681 (t) REVERT: X 111 ASP cc_start: 0.7455 (OUTLIER) cc_final: 0.7108 (p0) REVERT: X 137 LYS cc_start: 0.9050 (OUTLIER) cc_final: 0.7901 (mmtp) REVERT: b 120 MET cc_start: 0.8091 (OUTLIER) cc_final: 0.7812 (ttp) REVERT: c 63 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6824 (pt0) REVERT: f 60 LYS cc_start: 0.8377 (ttpt) cc_final: 0.8158 (tttp) REVERT: i 1 MET cc_start: 0.8592 (ttm) cc_final: 0.8248 (ttm) REVERT: i 21 MET cc_start: 0.8791 (mtp) cc_final: 0.8556 (mtm) REVERT: i 40 MET cc_start: 0.9013 (tpt) cc_final: 0.8664 (tpt) REVERT: i 157 MET cc_start: 0.9159 (mtm) cc_final: 0.8859 (mtp) REVERT: i 258 SER cc_start: 0.9014 (p) cc_final: 0.8643 (m) REVERT: k 58 MET cc_start: 0.8964 (ptt) cc_final: 0.8750 (ptt) REVERT: l 25 ASN cc_start: 0.6883 (t0) cc_final: 0.6584 (t0) REVERT: l 331 MET cc_start: 0.9005 (mmt) cc_final: 0.8790 (mmt) REVERT: m 50 SER cc_start: 0.8059 (p) cc_final: 0.7758 (m) REVERT: n 46 LYS cc_start: 0.8293 (OUTLIER) cc_final: 0.7982 (ttmm) REVERT: o 7 LYS cc_start: 0.8950 (OUTLIER) cc_final: 0.8525 (ptpp) REVERT: o 108 ASP cc_start: 0.8032 (t70) cc_final: 0.7627 (t70) REVERT: o 112 LYS cc_start: 0.8681 (ttpp) cc_final: 0.8481 (ttmm) REVERT: r 294 MET cc_start: 0.9010 (mmm) cc_final: 0.8544 (mmp) REVERT: r 335 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7513 (mt-10) REVERT: s 234 MET cc_start: 0.8461 (mmm) cc_final: 0.8260 (mmt) REVERT: w 120 ASP cc_start: 0.6531 (t0) cc_final: 0.6318 (t0) outliers start: 176 outliers final: 63 residues processed: 1239 average time/residue: 1.5342 time to fit residues: 2470.1337 Evaluate side-chains 1158 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 1079 time to evaluate : 5.760 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 119 LYS Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain H residue 18 GLU Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 41 LEU Chi-restraints excluded: chain J residue 158 GLU Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain K residue 100 GLN Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 680 LEU Chi-restraints excluded: chain M residue 689 LEU Chi-restraints excluded: chain M residue 697 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 111 THR Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 336 GLU Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 34 SER Chi-restraints excluded: chain W residue 52 LYS Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain X residue 137 LYS Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 120 MET Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 182 SER Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 311 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 578 SER Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain n residue 46 LYS Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 187 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 248 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 406 optimal weight: 0.8980 chunk 226 optimal weight: 9.9990 chunk 608 optimal weight: 9.9990 chunk 497 optimal weight: 4.9990 chunk 201 optimal weight: 9.9990 chunk 732 optimal weight: 0.2980 chunk 791 optimal weight: 4.9990 chunk 652 optimal weight: 7.9990 chunk 726 optimal weight: 0.9990 chunk 249 optimal weight: 4.9990 chunk 587 optimal weight: 5.9990 overall best weight: 2.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 283 ASN ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 451 GLN B 59 GLN F 62 GLN F 93 ASN H 37 GLN I 73 GLN ** J 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 GLN J 138 ASN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 453 GLN M 540 ASN M 677 GLN N 12 GLN N 13 GLN N 113 HIS N 135 GLN O 41 HIS Q 92 HIS ** Z 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 14 GLN e 132 ASN f 61 GLN i 150 ASN i 152 ASN ** i 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 322 GLN ** o 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 51 HIS r 20 HIS r 349 GLN u 77 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8517 moved from start: 0.1808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 69701 Z= 0.280 Angle : 0.573 11.569 94252 Z= 0.287 Chirality : 0.043 0.290 10183 Planarity : 0.005 0.059 11761 Dihedral : 13.956 178.438 10693 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 7.11 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.73 % Favored : 96.24 % Rotamer: Outliers : 2.56 % Allowed : 12.66 % Favored : 84.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.81 (0.09), residues: 8172 helix: 1.51 (0.08), residues: 4308 sheet: 0.03 (0.25), residues: 419 loop : -0.62 (0.10), residues: 3445 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.007 0.001 HIS p 51 PHE 0.029 0.002 PHE i 292 TYR 0.027 0.002 TYR l 587 ARG 0.009 0.000 ARG h 81 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1294 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 1111 time to evaluate : 6.131 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 208 ASP cc_start: 0.8470 (t70) cc_final: 0.8266 (t0) REVERT: C 49 LYS cc_start: 0.8908 (mptt) cc_final: 0.8567 (mmtt) REVERT: E 68 MET cc_start: 0.8684 (mmm) cc_final: 0.8481 (mmp) REVERT: E 92 GLU cc_start: 0.8307 (OUTLIER) cc_final: 0.7933 (tt0) REVERT: F 34 ARG cc_start: 0.8373 (mtm-85) cc_final: 0.8071 (mtm-85) REVERT: G 90 TYR cc_start: 0.7547 (t80) cc_final: 0.7106 (t80) REVERT: H 70 GLU cc_start: 0.7304 (OUTLIER) cc_final: 0.7005 (mp0) REVERT: H 83 GLN cc_start: 0.8885 (OUTLIER) cc_final: 0.8270 (tm-30) REVERT: H 89 SER cc_start: 0.9101 (t) cc_final: 0.8776 (m) REVERT: J 303 ARG cc_start: 0.7696 (tpm170) cc_final: 0.7443 (tpm170) REVERT: L 78 ARG cc_start: 0.8354 (ttp80) cc_final: 0.7971 (ttt180) REVERT: L 154 LYS cc_start: 0.8253 (ptmt) cc_final: 0.8025 (pttp) REVERT: M 39 GLN cc_start: 0.7681 (OUTLIER) cc_final: 0.7125 (tp40) REVERT: N 43 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8293 (tttm) REVERT: O 48 ASN cc_start: 0.7837 (t0) cc_final: 0.7547 (t0) REVERT: O 84 ASP cc_start: 0.8075 (t70) cc_final: 0.7856 (t0) REVERT: P 124 ASN cc_start: 0.9018 (m110) cc_final: 0.8757 (m110) REVERT: Q 52 MET cc_start: 0.8422 (OUTLIER) cc_final: 0.7820 (mmt) REVERT: Q 145 MET cc_start: 0.8496 (mmt) cc_final: 0.8019 (mtt) REVERT: Q 336 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7628 (tt0) REVERT: T 64 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.6880 (mt-10) REVERT: T 119 ARG cc_start: 0.8262 (ttm110) cc_final: 0.7789 (ptp-170) REVERT: V 106 ARG cc_start: 0.7457 (mtt-85) cc_final: 0.6775 (mmp-170) REVERT: V 120 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8368 (mm) REVERT: W 108 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7425 (tt0) REVERT: X 111 ASP cc_start: 0.7465 (OUTLIER) cc_final: 0.7134 (p0) REVERT: X 137 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.7938 (mmtp) REVERT: a 103 GLU cc_start: 0.6501 (OUTLIER) cc_final: 0.6112 (tt0) REVERT: b 13 GLN cc_start: 0.8100 (OUTLIER) cc_final: 0.7824 (mt0) REVERT: c 63 GLU cc_start: 0.7295 (OUTLIER) cc_final: 0.6858 (pt0) REVERT: g 4 MET cc_start: 0.8856 (OUTLIER) cc_final: 0.8641 (mtm) REVERT: g 60 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8692 (mm) REVERT: i 1 MET cc_start: 0.8632 (ttm) cc_final: 0.8200 (ttm) REVERT: i 40 MET cc_start: 0.8990 (tpt) cc_final: 0.8550 (tpt) REVERT: i 157 MET cc_start: 0.9160 (mtm) cc_final: 0.8897 (mtp) REVERT: i 258 SER cc_start: 0.9036 (p) cc_final: 0.8836 (m) REVERT: k 37 MET cc_start: 0.8485 (mmp) cc_final: 0.8273 (mmt) REVERT: k 58 MET cc_start: 0.9049 (ptt) cc_final: 0.8846 (ptt) REVERT: l 25 ASN cc_start: 0.6819 (t0) cc_final: 0.6588 (t0) REVERT: l 207 GLU cc_start: 0.5904 (OUTLIER) cc_final: 0.5146 (pp20) REVERT: l 331 MET cc_start: 0.8995 (mmt) cc_final: 0.8750 (mmt) REVERT: m 3 MET cc_start: 0.5909 (OUTLIER) cc_final: 0.5568 (mmm) REVERT: n 30 ARG cc_start: 0.7834 (OUTLIER) cc_final: 0.7455 (ttt-90) REVERT: n 48 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7438 (mp0) REVERT: o 7 LYS cc_start: 0.8969 (OUTLIER) cc_final: 0.8605 (ptpp) REVERT: o 108 ASP cc_start: 0.8001 (t70) cc_final: 0.7634 (t70) REVERT: o 112 LYS cc_start: 0.8716 (ttpp) cc_final: 0.8485 (ttmm) REVERT: r 294 MET cc_start: 0.9011 (mmm) cc_final: 0.8538 (mmp) REVERT: r 335 GLU cc_start: 0.7756 (mt-10) cc_final: 0.7544 (mt-10) REVERT: u 90 ASP cc_start: 0.8320 (t0) cc_final: 0.8021 (t0) REVERT: v 54 GLN cc_start: 0.8241 (OUTLIER) cc_final: 0.7336 (pm20) REVERT: w 120 ASP cc_start: 0.6579 (t0) cc_final: 0.6303 (t0) REVERT: w 286 GLN cc_start: 0.7964 (mm-40) cc_final: 0.7101 (mp10) outliers start: 183 outliers final: 78 residues processed: 1206 average time/residue: 1.5803 time to fit residues: 2496.0180 Evaluate side-chains 1172 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 101 poor density : 1071 time to evaluate : 5.809 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 92 GLU Chi-restraints excluded: chain F residue 73 GLN Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 108 LEU Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 41 LEU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 638 THR Chi-restraints excluded: chain M residue 689 LEU Chi-restraints excluded: chain M residue 697 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain N residue 111 THR Chi-restraints excluded: chain Q residue 52 MET Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 315 GLU Chi-restraints excluded: chain Q residue 336 GLU Chi-restraints excluded: chain Q residue 371 MET Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 74 SER Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 22 LYS Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain X residue 137 LYS Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain Z residue 35 LYS Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain a residue 103 GLU Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 13 GLN Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 120 SER Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 52 THR Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain g residue 4 MET Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 60 LEU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 182 SER Chi-restraints excluded: chain i residue 183 SER Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 311 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 207 GLU Chi-restraints excluded: chain l residue 252 MET Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 3 MET Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain n residue 30 ARG Chi-restraints excluded: chain n residue 48 GLU Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 116 ILE Chi-restraints excluded: chain r residue 187 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 53 LEU Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 202 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 723 optimal weight: 0.8980 chunk 550 optimal weight: 6.9990 chunk 380 optimal weight: 6.9990 chunk 81 optimal weight: 7.9990 chunk 349 optimal weight: 8.9990 chunk 491 optimal weight: 1.9990 chunk 734 optimal weight: 7.9990 chunk 778 optimal weight: 6.9990 chunk 383 optimal weight: 6.9990 chunk 696 optimal weight: 4.9990 chunk 209 optimal weight: 5.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 381 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 451 GLN F 62 GLN G 103 HIS I 73 GLN ** J 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 79 GLN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 453 GLN M 677 GLN N 13 GLN N 135 GLN O 187 GLN Q 92 HIS S 31 ASN ** Z 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 14 GLN c 100 ASN e 132 ASN f 61 GLN h 70 GLN ** i 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 322 GLN k 91 GLN l 56 HIS o 75 ASN o 123 GLN r 20 HIS r 349 GLN u 77 HIS v 43 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8567 moved from start: 0.2273 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.069 69701 Z= 0.437 Angle : 0.652 10.741 94252 Z= 0.327 Chirality : 0.047 0.316 10183 Planarity : 0.005 0.064 11761 Dihedral : 13.810 177.332 10693 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.26 % Favored : 95.70 % Rotamer: Outliers : 3.40 % Allowed : 13.47 % Favored : 83.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.53 (0.09), residues: 8172 helix: 1.26 (0.08), residues: 4280 sheet: -0.01 (0.25), residues: 419 loop : -0.72 (0.10), residues: 3473 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP u 86 HIS 0.009 0.002 HIS S 27 PHE 0.032 0.002 PHE i 292 TYR 0.031 0.002 TYR l 587 ARG 0.011 0.001 ARG J 85 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1330 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 1087 time to evaluate : 5.916 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 214 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7879 (mm-30) REVERT: A 298 GLU cc_start: 0.7659 (tm-30) cc_final: 0.7454 (tm-30) REVERT: C 49 LYS cc_start: 0.8969 (mptt) cc_final: 0.8584 (mmtt) REVERT: F 34 ARG cc_start: 0.8407 (mtm-85) cc_final: 0.8110 (mtm-85) REVERT: G 80 LYS cc_start: 0.7870 (OUTLIER) cc_final: 0.7589 (mptt) REVERT: H 62 GLU cc_start: 0.7137 (tp30) cc_final: 0.6836 (tp30) REVERT: H 83 GLN cc_start: 0.8924 (OUTLIER) cc_final: 0.8345 (tm-30) REVERT: H 89 SER cc_start: 0.9126 (t) cc_final: 0.8810 (m) REVERT: J 259 LYS cc_start: 0.8238 (mtpt) cc_final: 0.7866 (mmtt) REVERT: J 303 ARG cc_start: 0.7724 (tpm170) cc_final: 0.7466 (tpm170) REVERT: L 78 ARG cc_start: 0.8257 (ttp80) cc_final: 0.7896 (ttt180) REVERT: L 154 LYS cc_start: 0.8277 (ptmt) cc_final: 0.8045 (pttp) REVERT: M 39 GLN cc_start: 0.7743 (OUTLIER) cc_final: 0.7203 (tp40) REVERT: N 144 TYR cc_start: 0.7351 (OUTLIER) cc_final: 0.6752 (p90) REVERT: O 48 ASN cc_start: 0.7901 (t0) cc_final: 0.7603 (t0) REVERT: O 84 ASP cc_start: 0.8107 (t70) cc_final: 0.7883 (t0) REVERT: Q 52 MET cc_start: 0.8471 (OUTLIER) cc_final: 0.7862 (mmt) REVERT: Q 145 MET cc_start: 0.8573 (mmt) cc_final: 0.8173 (mtt) REVERT: Q 185 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8094 (tpt) REVERT: Q 336 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7635 (tt0) REVERT: T 64 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.6984 (mt-10) REVERT: T 78 GLU cc_start: 0.7886 (OUTLIER) cc_final: 0.7543 (mt-10) REVERT: U 16 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7152 (mm-30) REVERT: V 106 ARG cc_start: 0.7474 (mtt-85) cc_final: 0.6746 (mmp-170) REVERT: V 120 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8378 (mm) REVERT: W 108 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7535 (tt0) REVERT: X 111 ASP cc_start: 0.7543 (OUTLIER) cc_final: 0.7214 (p0) REVERT: X 137 LYS cc_start: 0.9091 (OUTLIER) cc_final: 0.7904 (mmtp) REVERT: a 103 GLU cc_start: 0.6555 (OUTLIER) cc_final: 0.6129 (tt0) REVERT: b 13 GLN cc_start: 0.8114 (OUTLIER) cc_final: 0.7809 (mt0) REVERT: b 120 MET cc_start: 0.8337 (OUTLIER) cc_final: 0.8076 (ttp) REVERT: c 63 GLU cc_start: 0.7503 (OUTLIER) cc_final: 0.7109 (pt0) REVERT: d 78 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7634 (mp0) REVERT: f 61 GLN cc_start: 0.8840 (tp40) cc_final: 0.8532 (tp-100) REVERT: g 18 ASN cc_start: 0.8001 (t0) cc_final: 0.7365 (t0) REVERT: g 60 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8779 (mm) REVERT: h 83 ARG cc_start: 0.7820 (ttp-170) cc_final: 0.7318 (ptm160) REVERT: i 40 MET cc_start: 0.9029 (tpt) cc_final: 0.8506 (tpt) REVERT: i 89 MET cc_start: 0.8034 (tpt) cc_final: 0.7783 (tpt) REVERT: i 157 MET cc_start: 0.9170 (mtm) cc_final: 0.8851 (mtp) REVERT: i 258 SER cc_start: 0.9055 (p) cc_final: 0.8815 (m) REVERT: k 10 MET cc_start: 0.7949 (OUTLIER) cc_final: 0.7632 (ttm) REVERT: l 1 MET cc_start: 0.7748 (OUTLIER) cc_final: 0.7200 (mtm) REVERT: l 25 ASN cc_start: 0.6979 (t0) cc_final: 0.6740 (t0) REVERT: l 207 GLU cc_start: 0.6516 (OUTLIER) cc_final: 0.5574 (pp20) REVERT: l 211 MET cc_start: 0.8878 (ttm) cc_final: 0.8643 (ttt) REVERT: m 3 MET cc_start: 0.6130 (OUTLIER) cc_final: 0.5798 (mmm) REVERT: m 87 LYS cc_start: 0.7468 (tmtt) cc_final: 0.7183 (ttpt) REVERT: n 30 ARG cc_start: 0.7698 (OUTLIER) cc_final: 0.7397 (ttt-90) REVERT: o 7 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8682 (ptpp) REVERT: o 85 LYS cc_start: 0.8984 (OUTLIER) cc_final: 0.8462 (tttm) REVERT: o 108 ASP cc_start: 0.8070 (t70) cc_final: 0.7697 (t0) REVERT: r 294 MET cc_start: 0.9020 (mmm) cc_final: 0.8658 (mmp) REVERT: s 224 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.7398 (m-80) REVERT: s 227 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.7133 (tp30) REVERT: u 90 ASP cc_start: 0.8525 (t0) cc_final: 0.8260 (t0) REVERT: v 54 GLN cc_start: 0.8380 (OUTLIER) cc_final: 0.7446 (pm20) REVERT: v 103 GLU cc_start: 0.8468 (OUTLIER) cc_final: 0.7632 (mm-30) outliers start: 243 outliers final: 120 residues processed: 1230 average time/residue: 1.5713 time to fit residues: 2493.5683 Evaluate side-chains 1203 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 151 poor density : 1052 time to evaluate : 5.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 338 ASP Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 129 THR Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 80 LYS Chi-restraints excluded: chain G residue 108 LEU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain J residue 158 GLU Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain K residue 98 MET Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain L residue 133 ASP Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 370 GLU Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 633 THR Chi-restraints excluded: chain M residue 638 THR Chi-restraints excluded: chain M residue 680 LEU Chi-restraints excluded: chain M residue 689 LEU Chi-restraints excluded: chain M residue 697 THR Chi-restraints excluded: chain N residue 11 LEU Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 111 THR Chi-restraints excluded: chain N residue 132 LYS Chi-restraints excluded: chain N residue 144 TYR Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 140 CYS Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain Q residue 52 MET Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 249 LYS Chi-restraints excluded: chain Q residue 315 GLU Chi-restraints excluded: chain Q residue 336 GLU Chi-restraints excluded: chain Q residue 371 MET Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain T residue 107 LYS Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 74 SER Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 22 LYS Chi-restraints excluded: chain W residue 34 SER Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain X residue 137 LYS Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain a residue 69 LYS Chi-restraints excluded: chain a residue 103 GLU Chi-restraints excluded: chain b residue 7 ASP Chi-restraints excluded: chain b residue 13 GLN Chi-restraints excluded: chain b residue 120 MET Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 120 SER Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain d residue 78 GLU Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 60 LEU Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 182 SER Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 57 LEU Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 10 MET Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 207 GLU Chi-restraints excluded: chain l residue 252 MET Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 3 MET Chi-restraints excluded: chain m residue 5 ILE Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 99 MET Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain n residue 30 ARG Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain p residue 69 GLU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 22 MET Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 187 SER Chi-restraints excluded: chain r residue 289 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 53 LEU Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 224 PHE Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 131 VAL Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 103 GLU Chi-restraints excluded: chain w residue 54 THR Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 202 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 648 optimal weight: 4.9990 chunk 441 optimal weight: 0.7980 chunk 11 optimal weight: 0.9980 chunk 579 optimal weight: 2.9990 chunk 321 optimal weight: 4.9990 chunk 664 optimal weight: 2.9990 chunk 537 optimal weight: 4.9990 chunk 0 optimal weight: 10.0000 chunk 397 optimal weight: 1.9990 chunk 698 optimal weight: 1.9990 chunk 196 optimal weight: 4.9990 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 381 GLN A 451 GLN F 48 ASN F 62 GLN I 73 GLN J 37 HIS ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 677 GLN N 12 GLN N 13 GLN N 135 GLN O 182 ASN O 187 GLN Q 92 HIS b 14 GLN c 100 ASN c 183 HIS e 132 ASN h 70 GLN i 172 GLN i 322 GLN l 580 GLN o 126 ASN r 20 HIS r 349 GLN u 77 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8526 moved from start: 0.2287 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 69701 Z= 0.220 Angle : 0.550 10.579 94252 Z= 0.275 Chirality : 0.042 0.286 10183 Planarity : 0.005 0.062 11761 Dihedral : 13.240 179.088 10693 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 7.09 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.70 % Favored : 96.26 % Rotamer: Outliers : 2.67 % Allowed : 14.94 % Favored : 82.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.09), residues: 8172 helix: 1.48 (0.08), residues: 4284 sheet: 0.03 (0.25), residues: 414 loop : -0.62 (0.11), residues: 3474 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.012 0.001 HIS J 37 PHE 0.028 0.001 PHE i 292 TYR 0.024 0.001 TYR l 587 ARG 0.011 0.000 ARG J 179 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1287 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1096 time to evaluate : 5.840 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 49 LYS cc_start: 0.8951 (mptt) cc_final: 0.8592 (mmtt) REVERT: F 34 ARG cc_start: 0.8352 (mtm-85) cc_final: 0.8050 (mtm-85) REVERT: G 80 LYS cc_start: 0.7903 (OUTLIER) cc_final: 0.7626 (mptt) REVERT: H 70 GLU cc_start: 0.7286 (OUTLIER) cc_final: 0.7054 (tp30) REVERT: H 83 GLN cc_start: 0.8864 (OUTLIER) cc_final: 0.8261 (tm-30) REVERT: H 89 SER cc_start: 0.9092 (t) cc_final: 0.8794 (m) REVERT: H 105 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7343 (tt0) REVERT: J 303 ARG cc_start: 0.7741 (tpm170) cc_final: 0.7454 (tpm170) REVERT: L 78 ARG cc_start: 0.8212 (ttp80) cc_final: 0.7880 (ttt180) REVERT: L 154 LYS cc_start: 0.8262 (ptmt) cc_final: 0.8035 (pttp) REVERT: M 39 GLN cc_start: 0.7719 (OUTLIER) cc_final: 0.7138 (tp40) REVERT: O 48 ASN cc_start: 0.7787 (t0) cc_final: 0.7499 (t0) REVERT: O 84 ASP cc_start: 0.8147 (t70) cc_final: 0.7907 (t0) REVERT: P 124 ASN cc_start: 0.9092 (m110) cc_final: 0.8800 (m110) REVERT: Q 52 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.7695 (mmt) REVERT: Q 145 MET cc_start: 0.8387 (mmt) cc_final: 0.7713 (mtt) REVERT: Q 185 MET cc_start: 0.8870 (OUTLIER) cc_final: 0.7854 (tpt) REVERT: T 64 GLU cc_start: 0.7419 (OUTLIER) cc_final: 0.6995 (mt-10) REVERT: U 16 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7126 (mm-30) REVERT: V 106 ARG cc_start: 0.7453 (mtt-85) cc_final: 0.6716 (mmp-170) REVERT: V 120 LEU cc_start: 0.8693 (OUTLIER) cc_final: 0.8375 (mm) REVERT: W 28 ARG cc_start: 0.6811 (OUTLIER) cc_final: 0.6524 (ttt180) REVERT: W 108 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7443 (tt0) REVERT: X 111 ASP cc_start: 0.7444 (OUTLIER) cc_final: 0.7114 (p0) REVERT: a 103 GLU cc_start: 0.6526 (OUTLIER) cc_final: 0.6116 (tt0) REVERT: b 13 GLN cc_start: 0.8010 (OUTLIER) cc_final: 0.7776 (mt0) REVERT: c 63 GLU cc_start: 0.7418 (OUTLIER) cc_final: 0.6989 (pt0) REVERT: c 179 GLU cc_start: 0.6933 (OUTLIER) cc_final: 0.6384 (tp30) REVERT: d 78 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7637 (mp0) REVERT: d 85 MET cc_start: 0.8319 (ttm) cc_final: 0.8044 (ttm) REVERT: g 18 ASN cc_start: 0.7958 (t0) cc_final: 0.7342 (t0) REVERT: g 60 LEU cc_start: 0.8741 (OUTLIER) cc_final: 0.8535 (mm) REVERT: h 83 ARG cc_start: 0.7816 (ttp-170) cc_final: 0.7254 (ptm160) REVERT: i 1 MET cc_start: 0.8609 (ttm) cc_final: 0.8194 (ttm) REVERT: i 21 MET cc_start: 0.8785 (mtp) cc_final: 0.8581 (mtm) REVERT: i 40 MET cc_start: 0.9012 (tpt) cc_final: 0.8395 (tpt) REVERT: i 100 MET cc_start: 0.8397 (mmm) cc_final: 0.8030 (mtp) REVERT: l 1 MET cc_start: 0.7751 (OUTLIER) cc_final: 0.7295 (mtm) REVERT: l 207 GLU cc_start: 0.6467 (OUTLIER) cc_final: 0.5559 (pp20) REVERT: l 211 MET cc_start: 0.8801 (OUTLIER) cc_final: 0.8534 (ttt) REVERT: m 3 MET cc_start: 0.5877 (OUTLIER) cc_final: 0.5552 (mmm) REVERT: m 87 LYS cc_start: 0.7389 (tmtt) cc_final: 0.7149 (ttpt) REVERT: o 108 ASP cc_start: 0.8044 (t70) cc_final: 0.7706 (t70) REVERT: o 112 LYS cc_start: 0.8704 (ttpt) cc_final: 0.8316 (ttmm) REVERT: r 294 MET cc_start: 0.9012 (mmm) cc_final: 0.8650 (mmp) REVERT: r 398 MET cc_start: 0.7494 (mmp) cc_final: 0.7270 (mmp) REVERT: s 224 PHE cc_start: 0.8383 (OUTLIER) cc_final: 0.7407 (m-80) REVERT: s 227 GLU cc_start: 0.7614 (OUTLIER) cc_final: 0.7124 (tp30) REVERT: u 90 ASP cc_start: 0.8401 (t0) cc_final: 0.8141 (t0) REVERT: v 54 GLN cc_start: 0.8306 (OUTLIER) cc_final: 0.7362 (pm20) REVERT: v 103 GLU cc_start: 0.8477 (OUTLIER) cc_final: 0.7709 (mm-30) outliers start: 191 outliers final: 92 residues processed: 1209 average time/residue: 1.5711 time to fit residues: 2453.8407 Evaluate side-chains 1164 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1045 time to evaluate : 5.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 73 GLN Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain G residue 80 LYS Chi-restraints excluded: chain G residue 108 LEU Chi-restraints excluded: chain H residue 59 VAL Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain H residue 105 GLU Chi-restraints excluded: chain J residue 158 GLU Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 689 LEU Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 132 LYS Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 140 CYS Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain P residue 107 GLN Chi-restraints excluded: chain Q residue 52 MET Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 249 LYS Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 34 SER Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain X residue 125 GLU Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain a residue 103 GLU Chi-restraints excluded: chain b residue 13 GLN Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 78 GLU Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 60 LEU Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 69 ILE Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 127 THR Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 207 GLU Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 252 MET Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 504 LEU Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 3 MET Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 69 GLU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 20 HIS Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 187 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 146 LEU Chi-restraints excluded: chain s residue 155 LEU Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 224 PHE Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 126 SER Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 103 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 202 HIS Chi-restraints excluded: chain w residue 248 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 261 optimal weight: 2.9990 chunk 700 optimal weight: 0.9990 chunk 153 optimal weight: 7.9990 chunk 456 optimal weight: 7.9990 chunk 192 optimal weight: 4.9990 chunk 778 optimal weight: 5.9990 chunk 646 optimal weight: 5.9990 chunk 360 optimal weight: 2.9990 chunk 64 optimal weight: 0.9990 chunk 257 optimal weight: 2.9990 chunk 408 optimal weight: 9.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 451 GLN E 45 ASN E 99 GLN F 62 GLN I 73 GLN J 79 GLN J 323 HIS ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 453 GLN M 677 GLN N 13 GLN N 135 GLN O 187 GLN O 191 ASN Q 92 HIS b 14 GLN c 154 GLN e 132 ASN f 61 GLN h 70 GLN i 322 GLN l 580 GLN r 103 GLN r 349 GLN u 77 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8532 moved from start: 0.2371 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.086 69701 Z= 0.258 Angle : 0.564 10.516 94252 Z= 0.282 Chirality : 0.042 0.285 10183 Planarity : 0.005 0.059 11761 Dihedral : 13.031 178.813 10693 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.96 % Favored : 96.00 % Rotamer: Outliers : 3.02 % Allowed : 15.50 % Favored : 81.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.79 (0.09), residues: 8172 helix: 1.49 (0.08), residues: 4290 sheet: 0.03 (0.25), residues: 415 loop : -0.60 (0.11), residues: 3467 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.017 0.001 HIS r 20 PHE 0.029 0.001 PHE i 292 TYR 0.025 0.001 TYR l 587 ARG 0.011 0.000 ARG J 179 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1281 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 1065 time to evaluate : 5.850 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 214 GLU cc_start: 0.8149 (mm-30) cc_final: 0.7850 (mm-30) REVERT: C 49 LYS cc_start: 0.8951 (mptt) cc_final: 0.8592 (mmtt) REVERT: E 87 LYS cc_start: 0.9136 (OUTLIER) cc_final: 0.8927 (mtmt) REVERT: F 34 ARG cc_start: 0.8348 (mtm-85) cc_final: 0.8064 (mtm-85) REVERT: G 80 LYS cc_start: 0.7867 (OUTLIER) cc_final: 0.7582 (mptt) REVERT: H 70 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.7094 (tp30) REVERT: H 83 GLN cc_start: 0.8886 (OUTLIER) cc_final: 0.8275 (tm-30) REVERT: H 89 SER cc_start: 0.9103 (t) cc_final: 0.8795 (m) REVERT: J 303 ARG cc_start: 0.7699 (tpm170) cc_final: 0.7417 (tpm170) REVERT: L 78 ARG cc_start: 0.8231 (ttp80) cc_final: 0.7866 (ttt180) REVERT: L 149 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7784 (mp0) REVERT: L 154 LYS cc_start: 0.8260 (ptmt) cc_final: 0.8041 (pttp) REVERT: M 39 GLN cc_start: 0.7739 (OUTLIER) cc_final: 0.7159 (tp40) REVERT: N 43 LYS cc_start: 0.8642 (OUTLIER) cc_final: 0.8352 (tttm) REVERT: N 135 GLN cc_start: 0.8156 (OUTLIER) cc_final: 0.7918 (mp-120) REVERT: O 48 ASN cc_start: 0.7794 (t0) cc_final: 0.7518 (t0) REVERT: O 84 ASP cc_start: 0.8112 (t70) cc_final: 0.7901 (t0) REVERT: P 124 ASN cc_start: 0.9097 (m110) cc_final: 0.8797 (m110) REVERT: Q 52 MET cc_start: 0.8376 (OUTLIER) cc_final: 0.7725 (mmt) REVERT: Q 100 GLU cc_start: 0.7591 (mt-10) cc_final: 0.7244 (mp0) REVERT: Q 145 MET cc_start: 0.8422 (mmt) cc_final: 0.7752 (mtt) REVERT: Q 185 MET cc_start: 0.8875 (OUTLIER) cc_final: 0.7868 (tpt) REVERT: T 64 GLU cc_start: 0.7429 (OUTLIER) cc_final: 0.7009 (mt-10) REVERT: U 16 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7128 (mm-30) REVERT: V 32 THR cc_start: 0.9098 (t) cc_final: 0.8885 (p) REVERT: V 106 ARG cc_start: 0.7416 (mtt-85) cc_final: 0.6724 (mmp-170) REVERT: V 120 LEU cc_start: 0.8702 (OUTLIER) cc_final: 0.8390 (mm) REVERT: W 28 ARG cc_start: 0.6803 (OUTLIER) cc_final: 0.6509 (ttt180) REVERT: W 108 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7451 (tt0) REVERT: X 111 ASP cc_start: 0.7427 (OUTLIER) cc_final: 0.7114 (p0) REVERT: a 103 GLU cc_start: 0.6518 (OUTLIER) cc_final: 0.6116 (tt0) REVERT: b 13 GLN cc_start: 0.8019 (OUTLIER) cc_final: 0.7768 (mt0) REVERT: c 63 GLU cc_start: 0.7445 (OUTLIER) cc_final: 0.7013 (pt0) REVERT: c 179 GLU cc_start: 0.6901 (OUTLIER) cc_final: 0.6338 (tp30) REVERT: d 78 GLU cc_start: 0.7940 (OUTLIER) cc_final: 0.7648 (mp0) REVERT: g 18 ASN cc_start: 0.7939 (t0) cc_final: 0.7303 (t0) REVERT: g 60 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8552 (mm) REVERT: h 83 ARG cc_start: 0.7809 (ttp-170) cc_final: 0.7257 (ptm160) REVERT: i 1 MET cc_start: 0.8610 (ttm) cc_final: 0.8255 (ttm) REVERT: i 40 MET cc_start: 0.9016 (tpt) cc_final: 0.8408 (tpt) REVERT: l 1 MET cc_start: 0.7743 (OUTLIER) cc_final: 0.7295 (mtm) REVERT: l 207 GLU cc_start: 0.6431 (OUTLIER) cc_final: 0.5433 (pp20) REVERT: l 211 MET cc_start: 0.8804 (OUTLIER) cc_final: 0.8568 (ttt) REVERT: m 3 MET cc_start: 0.5796 (OUTLIER) cc_final: 0.5511 (mmm) REVERT: m 87 LYS cc_start: 0.7461 (tmtt) cc_final: 0.7219 (ttmt) REVERT: m 135 PHE cc_start: 0.8818 (OUTLIER) cc_final: 0.7944 (m-80) REVERT: n 48 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7345 (mp0) REVERT: o 7 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8598 (ptpp) REVERT: o 108 ASP cc_start: 0.8042 (t70) cc_final: 0.7707 (t70) REVERT: o 112 LYS cc_start: 0.8704 (ttpt) cc_final: 0.8325 (ttmm) REVERT: r 294 MET cc_start: 0.9001 (mmm) cc_final: 0.8647 (mmp) REVERT: r 398 MET cc_start: 0.7543 (mmp) cc_final: 0.7315 (mmp) REVERT: s 224 PHE cc_start: 0.8397 (OUTLIER) cc_final: 0.7430 (m-80) REVERT: s 227 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.7151 (tp30) REVERT: u 90 ASP cc_start: 0.8423 (t0) cc_final: 0.8146 (t0) REVERT: v 54 GLN cc_start: 0.8310 (OUTLIER) cc_final: 0.7367 (pm20) REVERT: v 103 GLU cc_start: 0.8495 (OUTLIER) cc_final: 0.7731 (mm-30) outliers start: 216 outliers final: 107 residues processed: 1193 average time/residue: 1.5584 time to fit residues: 2401.1619 Evaluate side-chains 1188 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 1048 time to evaluate : 5.779 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 19 ILE Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain G residue 80 LYS Chi-restraints excluded: chain G residue 108 LEU Chi-restraints excluded: chain H residue 49 GLU Chi-restraints excluded: chain H residue 59 VAL Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 41 LEU Chi-restraints excluded: chain I residue 49 LEU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain K residue 100 GLN Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain L residue 133 ASP Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 370 GLU Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 689 LEU Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain N residue 111 THR Chi-restraints excluded: chain N residue 132 LYS Chi-restraints excluded: chain N residue 135 GLN Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 140 CYS Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain P residue 107 GLN Chi-restraints excluded: chain Q residue 52 MET Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 249 LYS Chi-restraints excluded: chain Q residue 315 GLU Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 34 SER Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain Z residue 43 ASP Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain a residue 103 GLU Chi-restraints excluded: chain b residue 13 GLN Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 78 GLU Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 60 LEU Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 119 THR Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 278 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 127 THR Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 207 GLU Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 252 MET Chi-restraints excluded: chain l residue 387 THR Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 3 MET Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain n residue 48 GLU Chi-restraints excluded: chain o residue 7 LYS Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 69 GLU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 187 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 146 LEU Chi-restraints excluded: chain s residue 155 LEU Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 224 PHE Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 103 GLU Chi-restraints excluded: chain w residue 95 ASP Chi-restraints excluded: chain w residue 202 HIS Chi-restraints excluded: chain w residue 248 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 750 optimal weight: 0.7980 chunk 87 optimal weight: 6.9990 chunk 443 optimal weight: 4.9990 chunk 568 optimal weight: 2.9990 chunk 440 optimal weight: 1.9990 chunk 655 optimal weight: 0.0470 chunk 434 optimal weight: 9.9990 chunk 775 optimal weight: 8.9990 chunk 485 optimal weight: 3.9990 chunk 473 optimal weight: 6.9990 chunk 358 optimal weight: 0.8980 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 220 GLN ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 451 GLN F 62 GLN I 73 GLN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 453 GLN M 677 GLN N 13 GLN O 153 GLN O 191 ASN Q 92 HIS b 14 GLN e 132 ASN f 61 GLN h 70 GLN i 322 GLN o 126 ASN r 20 HIS r 349 GLN u 77 HIS Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8511 moved from start: 0.2409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 69701 Z= 0.190 Angle : 0.537 10.501 94252 Z= 0.268 Chirality : 0.041 0.272 10183 Planarity : 0.004 0.059 11761 Dihedral : 12.661 179.842 10693 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 7.33 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.70 % Favored : 96.27 % Rotamer: Outliers : 2.57 % Allowed : 16.36 % Favored : 81.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.93 (0.09), residues: 8172 helix: 1.61 (0.08), residues: 4284 sheet: 0.08 (0.25), residues: 411 loop : -0.54 (0.11), residues: 3477 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.009 0.001 HIS p 51 PHE 0.027 0.001 PHE i 292 TYR 0.023 0.001 TYR d 63 ARG 0.012 0.000 ARG J 179 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1275 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1091 time to evaluate : 5.776 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 214 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7882 (mm-30) REVERT: C 49 LYS cc_start: 0.8951 (mptt) cc_final: 0.8598 (mmtt) REVERT: F 34 ARG cc_start: 0.8351 (mtm-85) cc_final: 0.8066 (mtm-85) REVERT: F 64 LYS cc_start: 0.8923 (ttmm) cc_final: 0.8543 (ttmt) REVERT: G 80 LYS cc_start: 0.7896 (OUTLIER) cc_final: 0.7644 (mptt) REVERT: H 25 LYS cc_start: 0.8900 (OUTLIER) cc_final: 0.8314 (mttp) REVERT: H 70 GLU cc_start: 0.7303 (OUTLIER) cc_final: 0.7085 (tp30) REVERT: H 83 GLN cc_start: 0.8859 (OUTLIER) cc_final: 0.8275 (tm-30) REVERT: H 89 SER cc_start: 0.9083 (t) cc_final: 0.8784 (m) REVERT: J 303 ARG cc_start: 0.7728 (tpm170) cc_final: 0.7447 (tpm170) REVERT: L 78 ARG cc_start: 0.8215 (ttp80) cc_final: 0.7822 (ttt180) REVERT: L 149 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7775 (mp0) REVERT: L 154 LYS cc_start: 0.8310 (ptmt) cc_final: 0.8102 (pttp) REVERT: M 39 GLN cc_start: 0.7731 (OUTLIER) cc_final: 0.7154 (tp40) REVERT: N 12 GLN cc_start: 0.7205 (mt0) cc_final: 0.6911 (tm-30) REVERT: N 43 LYS cc_start: 0.8535 (OUTLIER) cc_final: 0.8210 (tttm) REVERT: O 48 ASN cc_start: 0.7759 (t0) cc_final: 0.7482 (t0) REVERT: O 84 ASP cc_start: 0.8123 (t70) cc_final: 0.7914 (t0) REVERT: P 124 ASN cc_start: 0.9045 (m110) cc_final: 0.8759 (m110) REVERT: Q 100 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7219 (mp0) REVERT: Q 145 MET cc_start: 0.8333 (mmt) cc_final: 0.8084 (mtt) REVERT: Q 185 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.7819 (tpt) REVERT: T 64 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.7054 (mt-10) REVERT: U 16 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7121 (mm-30) REVERT: V 32 THR cc_start: 0.9113 (t) cc_final: 0.8905 (p) REVERT: V 106 ARG cc_start: 0.7400 (mtt-85) cc_final: 0.6711 (mmp-170) REVERT: V 120 LEU cc_start: 0.8705 (OUTLIER) cc_final: 0.8397 (mm) REVERT: W 28 ARG cc_start: 0.6704 (OUTLIER) cc_final: 0.6424 (ttt180) REVERT: W 108 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7418 (tt0) REVERT: X 111 ASP cc_start: 0.7427 (OUTLIER) cc_final: 0.7084 (p0) REVERT: a 103 GLU cc_start: 0.6416 (OUTLIER) cc_final: 0.6041 (tt0) REVERT: c 63 GLU cc_start: 0.7431 (OUTLIER) cc_final: 0.7009 (pt0) REVERT: c 179 GLU cc_start: 0.6838 (OUTLIER) cc_final: 0.6264 (tp30) REVERT: d 78 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7625 (mp0) REVERT: g 18 ASN cc_start: 0.7911 (t0) cc_final: 0.7302 (t0) REVERT: h 83 ARG cc_start: 0.7761 (ttp-170) cc_final: 0.7217 (ptm160) REVERT: i 1 MET cc_start: 0.8613 (ttm) cc_final: 0.8278 (ttm) REVERT: i 40 MET cc_start: 0.8995 (tpt) cc_final: 0.8368 (tpt) REVERT: i 47 ASN cc_start: 0.7716 (OUTLIER) cc_final: 0.6895 (p0) REVERT: i 157 MET cc_start: 0.9059 (mtm) cc_final: 0.8682 (mtp) REVERT: l 1 MET cc_start: 0.7470 (OUTLIER) cc_final: 0.7267 (ttm) REVERT: l 207 GLU cc_start: 0.6451 (OUTLIER) cc_final: 0.5440 (pp20) REVERT: l 211 MET cc_start: 0.8764 (OUTLIER) cc_final: 0.8507 (ttt) REVERT: m 3 MET cc_start: 0.5794 (OUTLIER) cc_final: 0.5519 (mmm) REVERT: m 87 LYS cc_start: 0.7538 (tmtt) cc_final: 0.7312 (ttmt) REVERT: n 48 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7342 (mp0) REVERT: o 108 ASP cc_start: 0.8022 (t70) cc_final: 0.7687 (t70) REVERT: o 112 LYS cc_start: 0.8687 (ttpt) cc_final: 0.8314 (ttmm) REVERT: r 22 MET cc_start: 0.8466 (OUTLIER) cc_final: 0.8254 (mtm) REVERT: r 294 MET cc_start: 0.9013 (mmm) cc_final: 0.8644 (mmp) REVERT: r 398 MET cc_start: 0.7540 (mmp) cc_final: 0.7310 (mmp) REVERT: s 224 PHE cc_start: 0.8345 (OUTLIER) cc_final: 0.7501 (m-80) REVERT: s 227 GLU cc_start: 0.7578 (OUTLIER) cc_final: 0.7130 (tp30) REVERT: u 90 ASP cc_start: 0.8389 (t0) cc_final: 0.8118 (t0) REVERT: v 54 GLN cc_start: 0.8257 (OUTLIER) cc_final: 0.7317 (pm20) REVERT: v 95 TYR cc_start: 0.8874 (t80) cc_final: 0.8621 (t80) REVERT: v 103 GLU cc_start: 0.8505 (OUTLIER) cc_final: 0.7747 (mm-30) outliers start: 184 outliers final: 94 residues processed: 1206 average time/residue: 1.6083 time to fit residues: 2528.4848 Evaluate side-chains 1184 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1061 time to evaluate : 5.738 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 73 GLN Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain G residue 80 LYS Chi-restraints excluded: chain G residue 108 LEU Chi-restraints excluded: chain H residue 25 LYS Chi-restraints excluded: chain H residue 70 GLU Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain J residue 37 HIS Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 107 SER Chi-restraints excluded: chain L residue 133 ASP Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain N residue 111 THR Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 140 CYS Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain P residue 107 GLN Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 249 LYS Chi-restraints excluded: chain Q residue 315 GLU Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain Z residue 43 ASP Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain a residue 103 GLU Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 111 MET Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 78 GLU Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 119 THR Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 278 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 1 MET Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 207 GLU Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 3 MET Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 74 MET Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain n residue 48 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 69 GLU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 22 MET Chi-restraints excluded: chain r residue 187 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 146 LEU Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 224 PHE Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 103 GLU Chi-restraints excluded: chain w residue 248 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 480 optimal weight: 6.9990 chunk 309 optimal weight: 1.9990 chunk 463 optimal weight: 4.9990 chunk 233 optimal weight: 6.9990 chunk 152 optimal weight: 0.0770 chunk 150 optimal weight: 10.0000 chunk 493 optimal weight: 8.9990 chunk 528 optimal weight: 0.2980 chunk 383 optimal weight: 5.9990 chunk 72 optimal weight: 0.9980 chunk 609 optimal weight: 6.9990 overall best weight: 1.6742 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 ASN F 62 GLN I 73 GLN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 677 GLN N 13 GLN N 135 GLN O 187 GLN P 236 ASN Q 92 HIS e 132 ASN f 61 GLN h 70 GLN i 322 GLN r 20 HIS r 103 GLN r 349 GLN u 77 HIS v 47 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8515 moved from start: 0.2453 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 69701 Z= 0.214 Angle : 0.547 11.504 94252 Z= 0.272 Chirality : 0.041 0.270 10183 Planarity : 0.004 0.061 11761 Dihedral : 12.469 179.739 10693 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 7.41 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.74 % Favored : 96.21 % Rotamer: Outliers : 2.53 % Allowed : 16.89 % Favored : 80.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.09), residues: 8172 helix: 1.63 (0.08), residues: 4278 sheet: 0.09 (0.25), residues: 411 loop : -0.52 (0.11), residues: 3483 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.010 0.001 HIS p 51 PHE 0.028 0.001 PHE i 292 TYR 0.026 0.001 TYR d 63 ARG 0.013 0.000 ARG h 81 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1259 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 1078 time to evaluate : 5.925 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 214 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7920 (mm-30) REVERT: A 451 GLN cc_start: 0.7945 (OUTLIER) cc_final: 0.7190 (mt0) REVERT: C 49 LYS cc_start: 0.8957 (mptt) cc_final: 0.8599 (mmtt) REVERT: F 64 LYS cc_start: 0.8900 (ttmm) cc_final: 0.8501 (ttmt) REVERT: G 80 LYS cc_start: 0.7858 (OUTLIER) cc_final: 0.7602 (mptt) REVERT: H 25 LYS cc_start: 0.8908 (OUTLIER) cc_final: 0.8347 (mttp) REVERT: H 83 GLN cc_start: 0.8861 (OUTLIER) cc_final: 0.8256 (tm-30) REVERT: H 89 SER cc_start: 0.9090 (t) cc_final: 0.8789 (m) REVERT: J 303 ARG cc_start: 0.7760 (tpm170) cc_final: 0.7460 (tpm170) REVERT: L 78 ARG cc_start: 0.8192 (ttp80) cc_final: 0.7862 (ttt180) REVERT: L 149 GLU cc_start: 0.8147 (OUTLIER) cc_final: 0.7740 (mp0) REVERT: L 154 LYS cc_start: 0.8316 (ptmt) cc_final: 0.8097 (pttp) REVERT: M 39 GLN cc_start: 0.7723 (OUTLIER) cc_final: 0.7153 (tp40) REVERT: N 43 LYS cc_start: 0.8548 (OUTLIER) cc_final: 0.8216 (tttm) REVERT: O 48 ASN cc_start: 0.7755 (t0) cc_final: 0.7488 (t0) REVERT: O 84 ASP cc_start: 0.8142 (t70) cc_final: 0.7922 (t0) REVERT: P 124 ASN cc_start: 0.9048 (m110) cc_final: 0.8762 (m110) REVERT: Q 52 MET cc_start: 0.8312 (OUTLIER) cc_final: 0.7500 (mmt) REVERT: Q 100 GLU cc_start: 0.7555 (mt-10) cc_final: 0.7217 (mp0) REVERT: Q 145 MET cc_start: 0.8343 (mmt) cc_final: 0.8075 (mtt) REVERT: Q 185 MET cc_start: 0.8856 (OUTLIER) cc_final: 0.7900 (tpt) REVERT: T 64 GLU cc_start: 0.7467 (OUTLIER) cc_final: 0.7068 (mt-10) REVERT: T 78 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7421 (mt-10) REVERT: U 16 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7115 (mm-30) REVERT: V 32 THR cc_start: 0.9115 (t) cc_final: 0.8899 (p) REVERT: V 106 ARG cc_start: 0.7335 (mtt-85) cc_final: 0.6686 (mmp-170) REVERT: V 120 LEU cc_start: 0.8708 (OUTLIER) cc_final: 0.8393 (mm) REVERT: W 28 ARG cc_start: 0.6670 (OUTLIER) cc_final: 0.6386 (ttt180) REVERT: W 108 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7427 (tt0) REVERT: X 111 ASP cc_start: 0.7425 (OUTLIER) cc_final: 0.7088 (p0) REVERT: a 103 GLU cc_start: 0.6416 (OUTLIER) cc_final: 0.6046 (tt0) REVERT: c 63 GLU cc_start: 0.7467 (OUTLIER) cc_final: 0.7034 (pt0) REVERT: c 179 GLU cc_start: 0.6847 (OUTLIER) cc_final: 0.6290 (tp30) REVERT: d 78 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7641 (mp0) REVERT: g 18 ASN cc_start: 0.7922 (t0) cc_final: 0.7325 (t0) REVERT: g 109 LYS cc_start: 0.7948 (OUTLIER) cc_final: 0.7731 (mtpt) REVERT: h 83 ARG cc_start: 0.7785 (ttp-170) cc_final: 0.7249 (ptm160) REVERT: i 1 MET cc_start: 0.8619 (ttm) cc_final: 0.8333 (ttm) REVERT: i 21 MET cc_start: 0.8786 (mtp) cc_final: 0.8517 (mtm) REVERT: i 40 MET cc_start: 0.8995 (tpt) cc_final: 0.8388 (tpt) REVERT: i 47 ASN cc_start: 0.7812 (OUTLIER) cc_final: 0.7031 (p0) REVERT: i 100 MET cc_start: 0.8409 (mmm) cc_final: 0.8049 (mtp) REVERT: i 157 MET cc_start: 0.9065 (mtm) cc_final: 0.8712 (mtp) REVERT: l 207 GLU cc_start: 0.6476 (OUTLIER) cc_final: 0.5445 (pp20) REVERT: l 211 MET cc_start: 0.8768 (OUTLIER) cc_final: 0.8498 (ttt) REVERT: l 580 GLN cc_start: 0.8486 (OUTLIER) cc_final: 0.7040 (mp10) REVERT: m 87 LYS cc_start: 0.7527 (tmtt) cc_final: 0.7190 (ttpt) REVERT: n 48 GLU cc_start: 0.7770 (OUTLIER) cc_final: 0.7341 (mp0) REVERT: o 85 LYS cc_start: 0.8931 (OUTLIER) cc_final: 0.8429 (tttm) REVERT: o 108 ASP cc_start: 0.8091 (t70) cc_final: 0.7768 (t70) REVERT: o 112 LYS cc_start: 0.8693 (ttpt) cc_final: 0.8318 (ttmm) REVERT: r 294 MET cc_start: 0.9014 (mmm) cc_final: 0.8644 (mmp) REVERT: r 398 MET cc_start: 0.7537 (mmp) cc_final: 0.7301 (mmp) REVERT: s 224 PHE cc_start: 0.8359 (OUTLIER) cc_final: 0.7511 (m-80) REVERT: s 227 GLU cc_start: 0.7578 (OUTLIER) cc_final: 0.7127 (tp30) REVERT: u 90 ASP cc_start: 0.8410 (t0) cc_final: 0.8138 (t0) REVERT: v 54 GLN cc_start: 0.8262 (OUTLIER) cc_final: 0.7325 (pm20) REVERT: v 95 TYR cc_start: 0.8882 (t80) cc_final: 0.8627 (t80) REVERT: v 103 GLU cc_start: 0.8546 (OUTLIER) cc_final: 0.7815 (mm-30) REVERT: w 286 GLN cc_start: 0.8038 (mm-40) cc_final: 0.7761 (mm-40) outliers start: 181 outliers final: 108 residues processed: 1195 average time/residue: 1.5813 time to fit residues: 2443.8323 Evaluate side-chains 1199 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 1060 time to evaluate : 5.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain G residue 80 LYS Chi-restraints excluded: chain G residue 108 LEU Chi-restraints excluded: chain G residue 111 ASP Chi-restraints excluded: chain H residue 25 LYS Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 41 LEU Chi-restraints excluded: chain I residue 64 MET Chi-restraints excluded: chain J residue 37 HIS Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain J residue 324 MET Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 107 SER Chi-restraints excluded: chain L residue 133 ASP Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 453 GLN Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 35 VAL Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain N residue 111 THR Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 140 CYS Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain P residue 107 GLN Chi-restraints excluded: chain Q residue 52 MET Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 249 LYS Chi-restraints excluded: chain Q residue 315 GLU Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 64 GLU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain X residue 125 GLU Chi-restraints excluded: chain X residue 150 ASP Chi-restraints excluded: chain Z residue 43 ASP Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain a residue 103 GLU Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 50 GLU Chi-restraints excluded: chain d residue 78 GLU Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 109 LYS Chi-restraints excluded: chain g residue 113 GLU Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 119 THR Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 278 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 149 ILE Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 186 MET Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 207 GLU Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 252 MET Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain l residue 580 GLN Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain n residue 48 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain p residue 69 GLU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 20 HIS Chi-restraints excluded: chain r residue 84 LEU Chi-restraints excluded: chain r residue 187 SER Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain r residue 400 MET Chi-restraints excluded: chain s residue 53 LEU Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 224 PHE Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 165 SER Chi-restraints excluded: chain v residue 31 PHE Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 103 GLU Chi-restraints excluded: chain w residue 61 THR Chi-restraints excluded: chain w residue 220 LYS Chi-restraints excluded: chain w residue 248 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 705 optimal weight: 0.7980 chunk 743 optimal weight: 4.9990 chunk 678 optimal weight: 0.9990 chunk 723 optimal weight: 1.9990 chunk 435 optimal weight: 0.0020 chunk 314 optimal weight: 4.9990 chunk 567 optimal weight: 3.9990 chunk 221 optimal weight: 7.9990 chunk 653 optimal weight: 10.0000 chunk 683 optimal weight: 0.6980 chunk 720 optimal weight: 3.9990 overall best weight: 0.8992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 451 GLN F 62 GLN I 25 GLN I 73 GLN ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 677 GLN N 13 GLN N 135 GLN Q 92 HIS T 43 GLN b 14 GLN e 132 ASN f 61 GLN i 322 GLN r 20 HIS r 349 GLN u 77 HIS v 47 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8494 moved from start: 0.2484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.071 69701 Z= 0.162 Angle : 0.528 12.719 94252 Z= 0.263 Chirality : 0.040 0.259 10183 Planarity : 0.004 0.059 11761 Dihedral : 12.161 179.288 10693 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 7.55 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.74 % Favored : 96.23 % Rotamer: Outliers : 2.28 % Allowed : 17.32 % Favored : 80.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.07 (0.09), residues: 8172 helix: 1.73 (0.08), residues: 4274 sheet: 0.11 (0.25), residues: 417 loop : -0.48 (0.11), residues: 3481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP u 86 HIS 0.020 0.001 HIS r 20 PHE 0.027 0.001 PHE i 292 TYR 0.023 0.001 TYR d 63 ARG 0.013 0.000 ARG J 179 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1251 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 1088 time to evaluate : 5.872 Fit side-chains revert: symmetry clash TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 214 GLU cc_start: 0.8251 (mm-30) cc_final: 0.7956 (mm-30) REVERT: C 49 LYS cc_start: 0.8943 (mptt) cc_final: 0.8593 (mmtt) REVERT: F 64 LYS cc_start: 0.8873 (ttmm) cc_final: 0.8534 (ttmt) REVERT: G 80 LYS cc_start: 0.7901 (OUTLIER) cc_final: 0.7645 (mptt) REVERT: H 25 LYS cc_start: 0.8909 (OUTLIER) cc_final: 0.8312 (mttp) REVERT: H 62 GLU cc_start: 0.7117 (tp30) cc_final: 0.6791 (mm-30) REVERT: H 83 GLN cc_start: 0.8834 (OUTLIER) cc_final: 0.8127 (tm-30) REVERT: H 89 SER cc_start: 0.9075 (t) cc_final: 0.8769 (m) REVERT: J 307 VAL cc_start: 0.8437 (p) cc_final: 0.8224 (t) REVERT: L 78 ARG cc_start: 0.8192 (ttp80) cc_final: 0.7885 (ttt180) REVERT: L 149 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7743 (mp0) REVERT: L 154 LYS cc_start: 0.8364 (ptmt) cc_final: 0.8147 (pttp) REVERT: M 39 GLN cc_start: 0.7791 (OUTLIER) cc_final: 0.7193 (tp40) REVERT: N 43 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8165 (tttm) REVERT: O 48 ASN cc_start: 0.7686 (t0) cc_final: 0.7427 (t0) REVERT: O 84 ASP cc_start: 0.8143 (t70) cc_final: 0.7933 (t0) REVERT: O 133 GLN cc_start: 0.9111 (mt0) cc_final: 0.8703 (mt0) REVERT: P 124 ASN cc_start: 0.9013 (m110) cc_final: 0.8746 (m110) REVERT: Q 52 MET cc_start: 0.8343 (OUTLIER) cc_final: 0.7626 (mmt) REVERT: Q 100 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7196 (mp0) REVERT: Q 145 MET cc_start: 0.8279 (mmt) cc_final: 0.8064 (mtt) REVERT: Q 185 MET cc_start: 0.8840 (OUTLIER) cc_final: 0.7773 (tpt) REVERT: T 78 GLU cc_start: 0.7652 (OUTLIER) cc_final: 0.7353 (mt-10) REVERT: U 16 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7050 (mm-30) REVERT: V 106 ARG cc_start: 0.7312 (mtt-85) cc_final: 0.6672 (mmp-170) REVERT: V 120 LEU cc_start: 0.8668 (OUTLIER) cc_final: 0.8366 (mm) REVERT: W 28 ARG cc_start: 0.6644 (OUTLIER) cc_final: 0.6368 (ttt180) REVERT: W 51 MET cc_start: 0.7925 (ttp) cc_final: 0.7678 (ptm) REVERT: W 108 GLU cc_start: 0.7962 (OUTLIER) cc_final: 0.7417 (tt0) REVERT: X 111 ASP cc_start: 0.7420 (OUTLIER) cc_final: 0.7105 (p0) REVERT: a 103 GLU cc_start: 0.6404 (OUTLIER) cc_final: 0.6040 (tt0) REVERT: b 21 ARG cc_start: 0.7370 (OUTLIER) cc_final: 0.5773 (mtm180) REVERT: c 63 GLU cc_start: 0.7430 (OUTLIER) cc_final: 0.6994 (pt0) REVERT: c 179 GLU cc_start: 0.6821 (OUTLIER) cc_final: 0.6216 (tp30) REVERT: d 78 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7647 (mp0) REVERT: g 18 ASN cc_start: 0.7902 (t0) cc_final: 0.7320 (t0) REVERT: g 109 LYS cc_start: 0.7936 (OUTLIER) cc_final: 0.7705 (mtpt) REVERT: h 83 ARG cc_start: 0.7769 (ttp-170) cc_final: 0.7237 (ptm160) REVERT: i 1 MET cc_start: 0.8610 (ttm) cc_final: 0.8263 (ttm) REVERT: i 21 MET cc_start: 0.8725 (mtp) cc_final: 0.8475 (mtm) REVERT: i 40 MET cc_start: 0.8978 (tpt) cc_final: 0.8326 (tpt) REVERT: i 47 ASN cc_start: 0.7787 (OUTLIER) cc_final: 0.7016 (p0) REVERT: i 100 MET cc_start: 0.8381 (mmm) cc_final: 0.8062 (mtp) REVERT: i 157 MET cc_start: 0.9067 (mtm) cc_final: 0.8685 (mtp) REVERT: l 207 GLU cc_start: 0.6515 (OUTLIER) cc_final: 0.5492 (pp20) REVERT: l 211 MET cc_start: 0.8737 (ttm) cc_final: 0.8510 (ttt) REVERT: m 87 LYS cc_start: 0.7605 (tmtt) cc_final: 0.7307 (ttmt) REVERT: m 135 PHE cc_start: 0.8823 (OUTLIER) cc_final: 0.7897 (m-80) REVERT: n 48 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7340 (mp0) REVERT: o 108 ASP cc_start: 0.8017 (t70) cc_final: 0.7682 (t70) REVERT: o 112 LYS cc_start: 0.8674 (ttpt) cc_final: 0.8303 (ttmm) REVERT: r 294 MET cc_start: 0.9000 (mmm) cc_final: 0.8615 (mmp) REVERT: r 398 MET cc_start: 0.7510 (mmp) cc_final: 0.7305 (mmp) REVERT: s 224 PHE cc_start: 0.8291 (OUTLIER) cc_final: 0.7481 (m-80) REVERT: s 227 GLU cc_start: 0.7536 (OUTLIER) cc_final: 0.7212 (tp30) REVERT: u 90 ASP cc_start: 0.8354 (t0) cc_final: 0.8103 (t0) REVERT: v 54 GLN cc_start: 0.8204 (OUTLIER) cc_final: 0.7255 (pm20) REVERT: v 95 TYR cc_start: 0.8877 (t80) cc_final: 0.8596 (t80) REVERT: v 103 GLU cc_start: 0.8552 (OUTLIER) cc_final: 0.7828 (mm-30) REVERT: w 286 GLN cc_start: 0.8041 (mm-40) cc_final: 0.7600 (mm-40) outliers start: 163 outliers final: 97 residues processed: 1194 average time/residue: 1.5634 time to fit residues: 2421.4248 Evaluate side-chains 1185 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 1060 time to evaluate : 5.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain G residue 80 LYS Chi-restraints excluded: chain H residue 25 LYS Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 41 LEU Chi-restraints excluded: chain J residue 37 HIS Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain J residue 324 MET Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 107 SER Chi-restraints excluded: chain L residue 133 ASP Chi-restraints excluded: chain L residue 148 GLU Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 441 ARG Chi-restraints excluded: chain M residue 453 GLN Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain N residue 111 THR Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 140 CYS Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain Q residue 52 MET Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 217 VAL Chi-restraints excluded: chain Q residue 315 GLU Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 96 ILE Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain Z residue 43 ASP Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain a residue 103 GLU Chi-restraints excluded: chain b residue 21 ARG Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 111 MET Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 50 GLU Chi-restraints excluded: chain d residue 78 GLU Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 79 ASP Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 109 LYS Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 119 THR Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 278 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 207 GLU Chi-restraints excluded: chain l residue 252 MET Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain n residue 48 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain p residue 69 GLU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 53 LEU Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 224 PHE Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 103 GLU Chi-restraints excluded: chain w residue 248 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 474 optimal weight: 10.0000 chunk 764 optimal weight: 3.9990 chunk 466 optimal weight: 5.9990 chunk 362 optimal weight: 5.9990 chunk 531 optimal weight: 4.9990 chunk 801 optimal weight: 0.9990 chunk 738 optimal weight: 0.9980 chunk 638 optimal weight: 0.7980 chunk 66 optimal weight: 4.9990 chunk 493 optimal weight: 8.9990 chunk 391 optimal weight: 5.9990 overall best weight: 2.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 451 GLN E 45 ASN F 62 GLN I 25 GLN I 73 GLN ** M 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 677 GLN Q 92 HIS T 43 GLN e 132 ASN f 61 GLN h 70 GLN i 322 GLN r 20 HIS r 349 GLN ** r 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 77 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8525 moved from start: 0.2537 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 69701 Z= 0.271 Angle : 0.576 13.869 94252 Z= 0.285 Chirality : 0.043 0.274 10183 Planarity : 0.005 0.063 11761 Dihedral : 12.204 179.563 10693 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.99 % Favored : 95.99 % Rotamer: Outliers : 2.00 % Allowed : 17.92 % Favored : 80.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.09), residues: 8172 helix: 1.63 (0.08), residues: 4273 sheet: 0.09 (0.26), residues: 411 loop : -0.50 (0.11), residues: 3488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.009 0.001 HIS p 51 PHE 0.029 0.002 PHE i 292 TYR 0.029 0.002 TYR d 63 ARG 0.015 0.000 ARG J 179 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16344 Ramachandran restraints generated. 8172 Oldfield, 0 Emsley, 8172 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1206 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 1063 time to evaluate : 5.858 Fit side-chains TARDY: cannot create tardy model for: "MET S 1 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 214 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7965 (mm-30) REVERT: B 43 MET cc_start: 0.6676 (ttm) cc_final: 0.6218 (ttt) REVERT: C 49 LYS cc_start: 0.8967 (mptt) cc_final: 0.8599 (mmtt) REVERT: F 64 LYS cc_start: 0.8890 (ttmm) cc_final: 0.8553 (ttmt) REVERT: G 80 LYS cc_start: 0.7866 (OUTLIER) cc_final: 0.7610 (mptt) REVERT: H 25 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8320 (mttp) REVERT: H 62 GLU cc_start: 0.7120 (tp30) cc_final: 0.6785 (mm-30) REVERT: H 83 GLN cc_start: 0.8814 (OUTLIER) cc_final: 0.8182 (tm-30) REVERT: H 89 SER cc_start: 0.9091 (t) cc_final: 0.8785 (m) REVERT: J 259 LYS cc_start: 0.8226 (mtpt) cc_final: 0.7809 (mmtt) REVERT: L 149 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7765 (mp0) REVERT: L 154 LYS cc_start: 0.8315 (ptmt) cc_final: 0.8090 (pttp) REVERT: M 39 GLN cc_start: 0.7798 (OUTLIER) cc_final: 0.7236 (tp40) REVERT: N 43 LYS cc_start: 0.8561 (OUTLIER) cc_final: 0.8233 (tttm) REVERT: O 48 ASN cc_start: 0.7776 (t0) cc_final: 0.7507 (t0) REVERT: O 133 GLN cc_start: 0.9139 (mt0) cc_final: 0.8760 (mt0) REVERT: P 124 ASN cc_start: 0.9074 (m110) cc_final: 0.8787 (m110) REVERT: Q 52 MET cc_start: 0.8419 (OUTLIER) cc_final: 0.7659 (mmt) REVERT: Q 100 GLU cc_start: 0.7522 (mt-10) cc_final: 0.7173 (mp0) REVERT: Q 145 MET cc_start: 0.8444 (mmt) cc_final: 0.7748 (mtt) REVERT: Q 185 MET cc_start: 0.8866 (OUTLIER) cc_final: 0.7870 (tpt) REVERT: T 78 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7442 (mt-10) REVERT: U 16 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7109 (mm-30) REVERT: V 95 CYS cc_start: 0.7135 (t) cc_final: 0.6791 (t) REVERT: V 106 ARG cc_start: 0.7339 (mtt-85) cc_final: 0.6684 (mmp-170) REVERT: V 120 LEU cc_start: 0.8714 (OUTLIER) cc_final: 0.8391 (mm) REVERT: W 28 ARG cc_start: 0.6686 (OUTLIER) cc_final: 0.6409 (ttt180) REVERT: W 108 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7448 (tt0) REVERT: X 111 ASP cc_start: 0.7444 (OUTLIER) cc_final: 0.7109 (p0) REVERT: a 103 GLU cc_start: 0.6423 (OUTLIER) cc_final: 0.6057 (tt0) REVERT: b 21 ARG cc_start: 0.7414 (OUTLIER) cc_final: 0.5756 (mtm180) REVERT: c 63 GLU cc_start: 0.7486 (OUTLIER) cc_final: 0.7048 (pt0) REVERT: c 179 GLU cc_start: 0.6899 (OUTLIER) cc_final: 0.6293 (tp30) REVERT: d 78 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7681 (mp0) REVERT: g 18 ASN cc_start: 0.7949 (t0) cc_final: 0.7361 (t0) REVERT: h 83 ARG cc_start: 0.7796 (ttp-170) cc_final: 0.7283 (ptm160) REVERT: i 1 MET cc_start: 0.8635 (ttm) cc_final: 0.8353 (ttm) REVERT: i 21 MET cc_start: 0.8809 (mtp) cc_final: 0.8597 (mtm) REVERT: i 40 MET cc_start: 0.8979 (tpt) cc_final: 0.8399 (tpt) REVERT: i 47 ASN cc_start: 0.7782 (OUTLIER) cc_final: 0.6976 (p0) REVERT: i 100 MET cc_start: 0.8408 (mmm) cc_final: 0.8099 (mtp) REVERT: l 25 ASN cc_start: 0.7016 (t0) cc_final: 0.6728 (t0) REVERT: l 207 GLU cc_start: 0.6528 (OUTLIER) cc_final: 0.5493 (pp20) REVERT: l 211 MET cc_start: 0.8782 (OUTLIER) cc_final: 0.8509 (ttt) REVERT: l 499 MET cc_start: 0.7975 (mtp) cc_final: 0.7602 (mtm) REVERT: l 580 GLN cc_start: 0.8516 (OUTLIER) cc_final: 0.7116 (mp10) REVERT: m 87 LYS cc_start: 0.7614 (tmtt) cc_final: 0.7310 (ttmt) REVERT: m 135 PHE cc_start: 0.8837 (OUTLIER) cc_final: 0.7946 (m-80) REVERT: m 157 THR cc_start: 0.9227 (m) cc_final: 0.9026 (m) REVERT: n 48 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7372 (mp0) REVERT: o 85 LYS cc_start: 0.8959 (OUTLIER) cc_final: 0.8460 (tttm) REVERT: o 108 ASP cc_start: 0.8085 (t70) cc_final: 0.7743 (t70) REVERT: o 112 LYS cc_start: 0.8704 (ttpt) cc_final: 0.8327 (ttmm) REVERT: r 1 MET cc_start: 0.8369 (tpt) cc_final: 0.8088 (tpt) REVERT: r 294 MET cc_start: 0.9002 (mmm) cc_final: 0.8642 (mmp) REVERT: s 224 PHE cc_start: 0.8379 (OUTLIER) cc_final: 0.7464 (m-80) REVERT: s 227 GLU cc_start: 0.7522 (OUTLIER) cc_final: 0.7189 (tp30) REVERT: u 90 ASP cc_start: 0.8474 (t0) cc_final: 0.8198 (t0) REVERT: v 54 GLN cc_start: 0.8256 (OUTLIER) cc_final: 0.7707 (pt0) REVERT: v 95 TYR cc_start: 0.8906 (t80) cc_final: 0.8569 (t80) REVERT: v 103 GLU cc_start: 0.8576 (OUTLIER) cc_final: 0.7819 (mm-30) outliers start: 143 outliers final: 99 residues processed: 1162 average time/residue: 1.5792 time to fit residues: 2370.3269 Evaluate side-chains 1188 residues out of total 7204 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 1059 time to evaluate : 5.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 65 THR Chi-restraints excluded: chain A residue 125 CYS Chi-restraints excluded: chain A residue 210 THR Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 451 GLN Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 101 THR Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 78 SER Chi-restraints excluded: chain G residue 80 LYS Chi-restraints excluded: chain H residue 25 LYS Chi-restraints excluded: chain H residue 83 GLN Chi-restraints excluded: chain I residue 41 LEU Chi-restraints excluded: chain J residue 37 HIS Chi-restraints excluded: chain J residue 246 SER Chi-restraints excluded: chain J residue 324 MET Chi-restraints excluded: chain K residue 102 SER Chi-restraints excluded: chain K residue 107 SER Chi-restraints excluded: chain L residue 133 ASP Chi-restraints excluded: chain L residue 148 GLU Chi-restraints excluded: chain L residue 149 GLU Chi-restraints excluded: chain M residue 39 GLN Chi-restraints excluded: chain M residue 41 VAL Chi-restraints excluded: chain M residue 162 ASP Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 453 GLN Chi-restraints excluded: chain M residue 463 SER Chi-restraints excluded: chain M residue 487 THR Chi-restraints excluded: chain N residue 15 SER Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain N residue 111 THR Chi-restraints excluded: chain O residue 107 VAL Chi-restraints excluded: chain O residue 140 CYS Chi-restraints excluded: chain O residue 166 ASP Chi-restraints excluded: chain Q residue 52 MET Chi-restraints excluded: chain Q residue 94 VAL Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 315 GLU Chi-restraints excluded: chain Q residue 440 LYS Chi-restraints excluded: chain S residue 42 SER Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain U residue 16 GLU Chi-restraints excluded: chain U residue 22 SER Chi-restraints excluded: chain V residue 50 LEU Chi-restraints excluded: chain V residue 99 LEU Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 28 ARG Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain X residue 111 ASP Chi-restraints excluded: chain X residue 125 GLU Chi-restraints excluded: chain Z residue 43 ASP Chi-restraints excluded: chain a residue 54 LEU Chi-restraints excluded: chain a residue 103 GLU Chi-restraints excluded: chain b residue 21 ARG Chi-restraints excluded: chain c residue 33 THR Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 63 GLU Chi-restraints excluded: chain c residue 149 ILE Chi-restraints excluded: chain c residue 179 GLU Chi-restraints excluded: chain d residue 41 VAL Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 50 GLU Chi-restraints excluded: chain d residue 78 GLU Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 57 GLU Chi-restraints excluded: chain e residue 99 LEU Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain e residue 136 LEU Chi-restraints excluded: chain f residue 63 LYS Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain i residue 47 ASN Chi-restraints excluded: chain i residue 119 THR Chi-restraints excluded: chain i residue 164 ILE Chi-restraints excluded: chain i residue 223 SER Chi-restraints excluded: chain i residue 244 MET Chi-restraints excluded: chain i residue 278 MET Chi-restraints excluded: chain j residue 31 SER Chi-restraints excluded: chain j residue 35 SER Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 69 ILE Chi-restraints excluded: chain j residue 101 SER Chi-restraints excluded: chain k residue 24 SER Chi-restraints excluded: chain k residue 44 SER Chi-restraints excluded: chain k residue 58 MET Chi-restraints excluded: chain k residue 59 MET Chi-restraints excluded: chain l residue 127 THR Chi-restraints excluded: chain l residue 159 HIS Chi-restraints excluded: chain l residue 206 ASN Chi-restraints excluded: chain l residue 207 GLU Chi-restraints excluded: chain l residue 211 MET Chi-restraints excluded: chain l residue 252 MET Chi-restraints excluded: chain l residue 417 SER Chi-restraints excluded: chain l residue 479 ASN Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 562 LEU Chi-restraints excluded: chain l residue 580 GLN Chi-restraints excluded: chain m residue 65 LEU Chi-restraints excluded: chain m residue 82 VAL Chi-restraints excluded: chain m residue 85 SER Chi-restraints excluded: chain m residue 98 MET Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain m residue 148 SER Chi-restraints excluded: chain m residue 160 SER Chi-restraints excluded: chain m residue 163 ILE Chi-restraints excluded: chain n residue 48 GLU Chi-restraints excluded: chain o residue 41 SER Chi-restraints excluded: chain o residue 85 LYS Chi-restraints excluded: chain p residue 69 GLU Chi-restraints excluded: chain p residue 110 SER Chi-restraints excluded: chain p residue 117 ASP Chi-restraints excluded: chain r residue 9 THR Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 385 SER Chi-restraints excluded: chain s residue 53 LEU Chi-restraints excluded: chain s residue 80 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 224 PHE Chi-restraints excluded: chain s residue 227 GLU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 103 GLU Chi-restraints excluded: chain w residue 248 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 805 random chunks: chunk 507 optimal weight: 0.9990 chunk 680 optimal weight: 0.9990 chunk 195 optimal weight: 3.9990 chunk 588 optimal weight: 2.9990 chunk 94 optimal weight: 2.9990 chunk 177 optimal weight: 0.8980 chunk 639 optimal weight: 2.9990 chunk 267 optimal weight: 8.9990 chunk 656 optimal weight: 9.9990 chunk 80 optimal weight: 7.9990 chunk 117 optimal weight: 3.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 62 GLN I 73 GLN ** M 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 304 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 677 GLN N 13 GLN Q 92 HIS T 43 GLN b 14 GLN e 132 ASN f 61 GLN i 322 GLN r 20 HIS r 349 GLN u 77 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.117862 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3015 r_free = 0.3015 target = 0.096723 restraints weight = 92370.614| |-----------------------------------------------------------------------------| r_work (start): 0.2913 rms_B_bonded: 1.37 r_work: 0.2804 rms_B_bonded: 1.84 restraints_weight: 0.5000 r_work: 0.2697 rms_B_bonded: 3.07 restraints_weight: 0.2500 r_work (final): 0.2697 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2713 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2713 r_free = 0.2713 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2713 r_free = 0.2713 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.67 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2713 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8635 moved from start: 0.2538 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.270 69701 Z= 0.282 Angle : 0.638 59.200 94252 Z= 0.330 Chirality : 0.042 0.347 10183 Planarity : 0.005 0.060 11761 Dihedral : 12.204 179.553 10693 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.96 % Favored : 96.01 % Rotamer: Outliers : 2.15 % Allowed : 17.78 % Favored : 80.06 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 3.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.09), residues: 8172 helix: 1.62 (0.08), residues: 4274 sheet: 0.09 (0.26), residues: 411 loop : -0.50 (0.11), residues: 3487 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP u 86 HIS 0.008 0.001 HIS r 20 PHE 0.029 0.002 PHE i 292 TYR 0.026 0.001 TYR d 63 ARG 0.012 0.000 ARG J 179 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 32385.02 seconds wall clock time: 559 minutes 20.97 seconds (33560.97 seconds total)