Starting phenix.real_space_refine on Thu Mar 14 21:08:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244_neut_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244_neut_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244_neut_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6zkc_11244/03_2024/6zkc_11244_neut_updated.pdb" } resolution = 3.1 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= 0.003 sd= 0.029 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 K 1 8.98 5 Fe 28 7.16 5 Zn 1 6.06 5 P 44 5.49 5 S 468 5.16 5 C 44006 2.51 5 N 11233 2.21 5 O 12186 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1 ARG 68": "NH1" <-> "NH2" Residue "1 ARG 237": "NH1" <-> "NH2" Residue "1 ARG 249": "NH1" <-> "NH2" Residue "1 ARG 339": "NH1" <-> "NH2" Residue "1 ARG 423": "NH1" <-> "NH2" Residue "2 ARG 187": "NH1" <-> "NH2" Residue "3 ARG 53": "NH1" <-> "NH2" Residue "3 TYR 362": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 417": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 418": "NH1" <-> "NH2" Residue "3 TYR 419": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 460": "NH1" <-> "NH2" Residue "3 TYR 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 2": "NH1" <-> "NH2" Residue "4 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 188": "NH1" <-> "NH2" Residue "4 TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 8": "NH1" <-> "NH2" Residue "5 ARG 12": "NH1" <-> "NH2" Residue "5 ARG 14": "NH1" <-> "NH2" Residue "5 PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 25": "NH1" <-> "NH2" Residue "6 ARG 77": "NH1" <-> "NH2" Residue "6 ARG 138": "NH1" <-> "NH2" Residue "6 TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 174": "NH1" <-> "NH2" Residue "6 ARG 178": "NH1" <-> "NH2" Residue "A ARG 48": "NH1" <-> "NH2" Residue "A PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 62": "NH1" <-> "NH2" Residue "H TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 195": "NH1" <-> "NH2" Residue "H TYR 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 161": "NH1" <-> "NH2" Residue "L PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 422": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 278": "NH1" <-> "NH2" Residue "M TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 19": "NH1" <-> "NH2" Residue "V ARG 103": "NH1" <-> "NH2" Residue "W ARG 26": "NH1" <-> "NH2" Residue "W ARG 77": "NH1" <-> "NH2" Residue "W ARG 115": "NH1" <-> "NH2" Residue "Y ARG 54": "NH1" <-> "NH2" Residue "Y ARG 165": "NH1" <-> "NH2" Residue "Y PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 14": "NH1" <-> "NH2" Residue "Z TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 64": "NH1" <-> "NH2" Residue "d ARG 82": "NH1" <-> "NH2" Residue "d ARG 97": "NH1" <-> "NH2" Residue "d TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 157": "NH1" <-> "NH2" Residue "d PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 186": "NH1" <-> "NH2" Residue "d ARG 251": "NH1" <-> "NH2" Residue "d PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 292": "NH1" <-> "NH2" Residue "d ARG 320": "NH1" <-> "NH2" Residue "d ARG 322": "NH1" <-> "NH2" Residue "d ARG 325": "NH1" <-> "NH2" Residue "e ARG 33": "NH1" <-> "NH2" Residue "g ARG 22": "NH1" <-> "NH2" Residue "g ARG 32": "NH1" <-> "NH2" Residue "h ARG 17": "NH1" <-> "NH2" Residue "i ARG 9": "NH1" <-> "NH2" Residue "i PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 106": "NH1" <-> "NH2" Residue "i PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 95": "NH1" <-> "NH2" Residue "k ARG 305": "NH1" <-> "NH2" Residue "l ARG 68": "NH1" <-> "NH2" Residue "l ARG 82": "NH1" <-> "NH2" Residue "l ARG 104": "NH1" <-> "NH2" Residue "n ARG 38": "NH1" <-> "NH2" Residue "o ARG 5": "NH1" <-> "NH2" Residue "o ARG 49": "NH1" <-> "NH2" Residue "o ARG 50": "NH1" <-> "NH2" Residue "o ARG 120": "NH1" <-> "NH2" Residue "p ARG 9": "NH1" <-> "NH2" Residue "p ARG 41": "NH1" <-> "NH2" Residue "p ARG 56": "NH1" <-> "NH2" Residue "p ARG 108": "NH1" <-> "NH2" Residue "q ARG 26": "NH1" <-> "NH2" Residue "q ARG 51": "NH1" <-> "NH2" Residue "q ARG 87": "NH1" <-> "NH2" Residue "r ARG 19": "NH1" <-> "NH2" Residue "r ARG 30": "NH1" <-> "NH2" Residue "r ARG 37": "NH1" <-> "NH2" Residue "r ARG 65": "NH1" <-> "NH2" Residue "s ARG 103": "NH1" <-> "NH2" Residue "s ARG 110": "NH1" <-> "NH2" Residue "s ARG 114": "NH1" <-> "NH2" Residue "s ARG 117": "NH1" <-> "NH2" Residue "t ARG 29": "NH1" <-> "NH2" Residue "t ARG 37": "NH1" <-> "NH2" Residue "t ARG 44": "NH1" <-> "NH2" Residue "t ARG 64": "NH1" <-> "NH2" Residue "t ARG 92": "NH1" <-> "NH2" Residue "t ARG 121": "NH1" <-> "NH2" Residue "t ARG 128": "NH1" <-> "NH2" Residue "t ARG 134": "NH1" <-> "NH2" Residue "t ARG 149": "NH1" <-> "NH2" Residue "t ARG 176": "NH1" <-> "NH2" Residue "u ARG 19": "NH1" <-> "NH2" Residue "v ARG 70": "NH1" <-> "NH2" Residue "w ARG 25": "NH1" <-> "NH2" Residue "w ARG 84": "NH1" <-> "NH2" Residue "z PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 37": "NH1" <-> "NH2" Residue "z TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 67967 Number of models: 1 Model: "" Number of chains: 71 Chain: "1" Number of atoms: 3312 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3312 Classifications: {'peptide': 430} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 408} Chain: "2" Number of atoms: 1655 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1655 Classifications: {'peptide': 213} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 191} Chain: "3" Number of atoms: 5275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 688, 5275 Classifications: {'peptide': 688} Link IDs: {'PTRANS': 32, 'TRANS': 655} Chain: "4" Number of atoms: 3457 Number of conformers: 1 Conformer: "" Number of residues, atoms: 430, 3457 Classifications: {'peptide': 430} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 28, 'TRANS': 401} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'2MR:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "5" Number of atoms: 1726 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1726 Classifications: {'peptide': 208} Link IDs: {'PTRANS': 15, 'TRANS': 192} Chain: "6" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 145} Chain: "9" Number of atoms: 1414 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1414 Classifications: {'peptide': 176} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 165} Chain: "A" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 922 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "H" Number of atoms: 2528 Number of conformers: 1 Conformer: "" Number of residues, atoms: 318, 2528 Classifications: {'peptide': 318} Link IDs: {'PCIS': 2, 'PTRANS': 20, 'TRANS': 295} Chain: "J" Number of atoms: 1344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1344 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 3, 'TRANS': 171} Chain: "K" Number of atoms: 749 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 749 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 1, 'TRANS': 96} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "L" Number of atoms: 4807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4807 Classifications: {'peptide': 606} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 26, 'TRANS': 579} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "M" Number of atoms: 3647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3647 Classifications: {'peptide': 459} Link IDs: {'PCIS': 3, 'PTRANS': 18, 'TRANS': 437} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "N" Number of atoms: 2723 Number of conformers: 1 Conformer: "" Number of residues, atoms: 347, 2723 Classifications: {'peptide': 347} Link IDs: {'PCIS': 2, 'PTRANS': 18, 'TRANS': 326} Chain: "V" Number of atoms: 1028 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1028 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 5, 'TRANS': 134} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'AYA:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "W" Number of atoms: 1155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1155 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 10, 'TRANS': 128} Chain: "X" Number of atoms: 701 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 701 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 5, 'TRANS': 81} Chain: "Y" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1403 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 12, 'TRANS': 158} Chain: "Z" Number of atoms: 1441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1441 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 10, 'TRANS': 160} Chain: "a" Number of atoms: 371 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 371 Classifications: {'peptide': 44} Link IDs: {'PTRANS': 3, 'TRANS': 40} Chain: "b" Number of atoms: 737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 737 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 3, 'TRANS': 91} Chain: "c" Number of atoms: 1024 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 1024 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 6, 'TRANS': 119} Chain: "d" Number of atoms: 2748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 340, 2748 Classifications: {'peptide': 340} Link IDs: {'PTRANS': 21, 'TRANS': 318} Chain: "e" Number of atoms: 691 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 691 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 4, 'TRANS': 81} Chain: "f" Number of atoms: 917 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 917 Classifications: {'peptide': 113} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 104} Chain: "g" Number of atoms: 969 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 969 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 6, 'TRANS': 107} Chain: "h" Number of atoms: 769 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 769 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 11, 'TRANS': 84} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'AYA:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "i" Number of atoms: 1209 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1209 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 11, 'TRANS': 133} Chain: "j" Number of atoms: 660 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 660 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 3, 'TRANS': 78} Chain: "k" Number of atoms: 2596 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2596 Classifications: {'peptide': 320} Link IDs: {'PTRANS': 14, 'TRANS': 305} Chain: "l" Number of atoms: 874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 874 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 6, 'TRANS': 98} Chain: "m" Number of atoms: 626 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 626 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 11, 'TRANS': 68} Chain: "n" Number of atoms: 634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 634 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 3, 'TRANS': 75} Chain: "o" Number of atoms: 1004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 1004 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 10, 'TRANS': 109} Chain: "p" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1059 Classifications: {'peptide': 128} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 118} Chain: "q" Number of atoms: 1142 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1142 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 7, 'TRANS': 131} Chain: "r" Number of atoms: 846 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 846 Classifications: {'peptide': 99} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 86} Chain breaks: 1 Chain: "s" Number of atoms: 1047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 1047 Classifications: {'peptide': 122} Link IDs: {'PCIS': 2, 'PTRANS': 5, 'TRANS': 114} Chain: "t" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1520 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 16, 'TRANS': 160} Chain: "u" Number of atoms: 563 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 563 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 7, 'TRANS': 57} Chain: "v" Number of atoms: 1307 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1307 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 20, 'TRANS': 134} Chain: "w" Number of atoms: 846 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 846 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 8, 'TRANS': 92} Chain: "x" Number of atoms: 412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 412 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 3, 'TRANS': 45} Chain: "y" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 436 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "z" Number of atoms: 576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 576 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Chain: "1" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 83 Unusual residues: {'FMN': 1, 'NAI': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "2" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "3" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' K': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "4" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 23 Unusual residues: {'DCQ': 1} Classifications: {'undetermined': 1} Chain: "6" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'PC1': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "9" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 70 Unusual residues: {'PC1': 1, 'SF4': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "A" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'3PE': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 23 Unusual residues: {'DCQ': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 91 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 91 Unusual residues: {'3PE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 11 Chain: "L" Number of atoms: 321 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 321 Unusual residues: {'3PE': 2, 'CDL': 2, 'PC1': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 35 Unresolved non-hydrogen dihedrals: 35 Chain: "M" Number of atoms: 198 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 198 Unusual residues: {'3PE': 1, 'CDL': 1, 'PC1': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 7 Chain: "N" Number of atoms: 91 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 91 Unusual residues: {'3PE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 11 Chain: "V" Number of atoms: 131 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 131 Unusual residues: {'3PE': 1, 'CDL': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "W" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 100 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Chain: "X" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ZMP': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "d" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'NDP': 1} Classifications: {'undetermined': 1} Chain: "g" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 34 Unusual residues: {'ZMP': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Chain: "h" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 58 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 42 Chain: "i" Number of atoms: 102 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 102 Unusual residues: {'3PE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "k" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 23 Classifications: {'RNA': 1} Modifications used: {'rna2p': 1} Chain: "o" Number of atoms: 121 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 121 Unusual residues: {'3PE': 1, 'CDL': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 30 Chain: "p" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'3PE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 26 Chain: "s" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'MYR': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MYR:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "w" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 54 Unusual residues: {'PC1': 1} Classifications: {'undetermined': 1} Chain: "x" Number of atoms: 75 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 75 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 25 List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2715 SG CYS 1 365 102.258 54.012 238.143 1.00 60.33 S ATOM 2676 SG CYS 1 359 109.332 54.335 238.913 1.00 55.99 S ATOM 4116 SG CYS 2 103 100.288 48.147 256.901 1.00 90.83 S ATOM 4150 SG CYS 2 108 98.185 45.635 258.762 1.00 68.66 S ATOM 4430 SG CYS 2 144 101.961 44.928 253.070 1.00 94.27 S ATOM 4453 SG CYS 2 148 100.173 41.832 254.396 1.00 74.84 S ATOM 5793 SG CYS 3 114 104.195 72.953 224.324 1.00 45.11 S ATOM 5732 SG CYS 3 105 98.891 76.120 226.414 1.00 53.00 S ATOM 5753 SG CYS 3 108 104.985 77.952 228.110 1.00 46.76 S ATOM 6125 SG CYS 3 156 111.592 65.388 228.600 1.00 58.01 S ATOM 6102 SG CYS 3 153 109.493 68.180 234.232 1.00 41.38 S ATOM 6149 SG CYS 3 159 115.658 69.130 232.459 1.00 67.35 S ATOM 6479 SG CYS 3 203 111.357 71.753 228.995 1.00 93.72 S ATOM 5238 SG CYS 3 41 110.695 58.873 226.515 1.00 69.50 S ATOM 5324 SG CYS 3 52 107.051 59.944 225.814 1.00 32.57 S ATOM 5349 SG CYS 3 55 107.615 55.244 221.829 1.00 34.03 S ATOM 5450 SG CYS 3 69 111.191 55.185 223.428 1.00 74.97 S ATOM 16408 SG CYS 6 149 85.561 96.642 207.804 1.00 79.02 S ATOM 15674 SG CYS 6 54 82.078 96.772 202.013 1.00 66.36 S ATOM 17600 SG CYS 9 116 89.743 97.472 214.275 1.00 33.59 S ATOM 17647 SG CYS 9 122 90.345 92.908 218.772 1.00 22.63 S ATOM 17374 SG CYS 9 87 94.233 92.826 213.417 1.00 35.07 S ATOM 17676 SG CYS 9 126 92.740 89.280 225.935 1.00 66.78 S ATOM 17347 SG CYS 9 83 96.293 91.153 220.835 1.00 57.37 S ATOM 17305 SG CYS 9 77 98.417 92.702 226.540 1.00 53.82 S ATOM 17324 SG CYS 9 80 97.784 86.136 224.809 1.00 72.50 S ATOM 41371 SG CYS b 59 94.487 84.323 240.911 1.00 51.63 S ATOM 41549 SG CYS b 84 97.547 84.470 238.525 1.00 44.28 S ATOM 41571 SG CYS b 87 95.889 87.103 239.747 1.00 33.44 S Time building chain proxies: 25.81, per 1000 atoms: 0.38 Number of scatterers: 67967 At special positions: 0 Unit cell: (175.065, 197.346, 289.653, 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 K 1 19.00 S 468 16.00 P 44 15.00 O 12186 8.00 N 11233 7.00 C 44006 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS V 94 " - pdb=" SG CYS V 114 " distance=2.02 Simple disulfide: pdb=" SG CYS Z 112 " - pdb=" SG CYS Z 124 " distance=2.03 Simple disulfide: pdb=" SG CYS l 32 " - pdb=" SG CYS l 65 " distance=2.04 Simple disulfide: pdb=" SG CYS l 42 " - pdb=" SG CYS l 55 " distance=2.03 Simple disulfide: pdb=" SG CYS s 58 " - pdb=" SG CYS s 89 " distance=2.02 Simple disulfide: pdb=" SG CYS s 68 " - pdb=" SG CYS s 79 " 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: 19.20 Conformation dependent library (CDL) restraints added in 8.7 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES 2 300 " pdb="FE1 FES 2 300 " - pdb=" SG CYS 2 103 " pdb="FE2 FES 2 300 " - pdb=" SG CYS 2 148 " pdb="FE1 FES 2 300 " - pdb=" SG CYS 2 108 " pdb="FE2 FES 2 300 " - pdb=" SG CYS 2 144 " pdb=" FES 3 803 " pdb="FE2 FES 3 803 " - pdb=" SG CYS 3 55 " pdb="FE1 FES 3 803 " - pdb=" SG CYS 3 41 " pdb="FE1 FES 3 803 " - pdb=" SG CYS 3 52 " pdb="FE2 FES 3 803 " - pdb=" SG CYS 3 69 " pdb=" SF4 1 501 " pdb="FE1 SF4 1 501 " - pdb=" SG CYS 1 365 " pdb="FE3 SF4 1 501 " - pdb=" SG CYS 1 359 " pdb="FE4 SF4 1 501 " - pdb=" SG CYS 1 405 " pdb="FE2 SF4 1 501 " - pdb=" SG CYS 1 362 " pdb=" SF4 3 801 " pdb="FE3 SF4 3 801 " - pdb=" NE2 HIS 3 101 " pdb="FE4 SF4 3 801 " - pdb=" SG CYS 3 108 " pdb="FE1 SF4 3 801 " - pdb=" SG CYS 3 114 " pdb="FE2 SF4 3 801 " - pdb=" SG CYS 3 105 " pdb=" SF4 3 802 " pdb="FE3 SF4 3 802 " - pdb=" SG CYS 3 159 " pdb="FE4 SF4 3 802 " - pdb=" SG CYS 3 203 " pdb="FE1 SF4 3 802 " - pdb=" SG CYS 3 156 " pdb="FE2 SF4 3 802 " - pdb=" SG CYS 3 153 " pdb=" SF4 6 201 " pdb="FE4 SF4 6 201 " - pdb=" SG CYS 6 54 " pdb="FE3 SF4 6 201 " - pdb=" SG CYS 6 149 " pdb="FE2 SF4 6 201 " - pdb=" SG CYS 6 119 " pdb="FE1 SF4 6 201 " - pdb=" SG CYS 6 55 " pdb=" SF4 9 402 " pdb="FE3 SF4 9 402 " - pdb=" SG CYS 9 122 " pdb="FE2 SF4 9 402 " - pdb=" SG CYS 9 116 " pdb="FE4 SF4 9 402 " - pdb=" SG CYS 9 87 " pdb="FE1 SF4 9 402 " - pdb=" SG CYS 9 119 " pdb=" SF4 9 403 " pdb="FE2 SF4 9 403 " - pdb=" SG CYS 9 83 " pdb="FE4 SF4 9 403 " - pdb=" SG CYS 9 80 " pdb="FE3 SF4 9 403 " - pdb=" SG CYS 9 77 " pdb="FE1 SF4 9 403 " - pdb=" SG CYS 9 126 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN b 300 " pdb="ZN ZN b 300 " - pdb=" NE2 HIS b 68 " pdb="ZN ZN b 300 " - pdb=" SG CYS b 87 " pdb="ZN ZN b 300 " - pdb=" SG CYS b 84 " pdb="ZN ZN b 300 " - pdb=" SG CYS b 59 " Number of angles added : 3 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15462 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 338 helices and 30 sheets defined 50.0% alpha, 4.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.10 Creating SS restraints... Processing helix chain '1' and resid 33 through 36 No H-bonds generated for 'chain '1' and resid 33 through 36' Processing helix chain '1' and resid 45 through 62 removed outlier: 4.115A pdb=" N LYS 1 51 " --> pdb=" O GLU 1 47 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N GLY 1 52 " --> pdb=" O ILE 1 48 " (cutoff:3.500A) Proline residue: 1 53 - end of helix removed outlier: 3.807A pdb=" N ILE 1 56 " --> pdb=" O GLY 1 52 " (cutoff:3.500A) Processing helix chain '1' and resid 75 through 81 removed outlier: 3.612A pdb=" N PHE 1 81 " --> pdb=" O LEU 1 77 " (cutoff:3.500A) Processing helix chain '1' and resid 106 through 113 Processing helix chain '1' and resid 115 through 128 Processing helix chain '1' and resid 143 through 158 Processing helix chain '1' and resid 166 through 168 No H-bonds generated for 'chain '1' and resid 166 through 168' Processing helix chain '1' and resid 185 through 187 No H-bonds generated for 'chain '1' and resid 185 through 187' Processing helix chain '1' and resid 189 through 196 Processing helix chain '1' and resid 215 through 217 No H-bonds generated for 'chain '1' and resid 215 through 217' Processing helix chain '1' and resid 225 through 229 Processing helix chain '1' and resid 231 through 237 Processing helix chain '1' and resid 239 through 243 Processing helix chain '1' and resid 276 through 283 Processing helix chain '1' and resid 291 through 293 No H-bonds generated for 'chain '1' and resid 291 through 293' Processing helix chain '1' and resid 319 through 323 Processing helix chain '1' and resid 343 through 356 Processing helix chain '1' and resid 363 through 381 removed outlier: 4.392A pdb=" N ASP 1 370 " --> pdb=" O ARG 1 366 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ARG 1 381 " --> pdb=" O ALA 1 377 " (cutoff:3.500A) Processing helix chain '1' and resid 386 through 398 removed outlier: 4.287A pdb=" N ASP 1 390 " --> pdb=" O ALA 1 387 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N SER 1 391 " --> pdb=" O GLU 1 388 " (cutoff:3.500A) Processing helix chain '1' and resid 407 through 437 Proline residue: 1 414 - end of helix Proline residue: 1 424 - end of helix Processing helix chain '2' and resid 25 through 37 removed outlier: 3.675A pdb=" N ASN 2 37 " --> pdb=" O ALA 2 33 " (cutoff:3.500A) Processing helix chain '2' and resid 43 through 58 removed outlier: 4.705A pdb=" N LEU 2 48 " --> pdb=" O ALA 2 45 " (cutoff:3.500A) Proline residue: 2 49 - end of helix removed outlier: 3.960A pdb=" N GLN 2 57 " --> pdb=" O ALA 2 54 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN 2 58 " --> pdb=" O GLN 2 55 " (cutoff:3.500A) Processing helix chain '2' and resid 65 through 73 Processing helix chain '2' and resid 77 through 86 removed outlier: 3.771A pdb=" N VAL 2 83 " --> pdb=" O ARG 2 79 " (cutoff:3.500A) Processing helix chain '2' and resid 106 through 109 No H-bonds generated for 'chain '2' and resid 106 through 109' Processing helix chain '2' and resid 113 through 124 Processing helix chain '2' and resid 166 through 177 Processing helix chain '3' and resid 26 through 33 removed outlier: 3.921A pdb=" N VAL 3 33 " --> pdb=" O ALA 3 29 " (cutoff:3.500A) Processing helix chain '3' and resid 84 through 97 Processing helix chain '3' and resid 115 through 122 Processing helix chain '3' and resid 150 through 152 No H-bonds generated for 'chain '3' and resid 150 through 152' Processing helix chain '3' and resid 158 through 165 Processing helix chain '3' and resid 178 through 180 No H-bonds generated for 'chain '3' and resid 178 through 180' Processing helix chain '3' and resid 198 through 201 No H-bonds generated for 'chain '3' and resid 198 through 201' Processing helix chain '3' and resid 265 through 269 Processing helix chain '3' and resid 296 through 307 removed outlier: 3.808A pdb=" N MET 3 306 " --> pdb=" O ARG 3 302 " (cutoff:3.500A) Processing helix chain '3' and resid 312 through 314 No H-bonds generated for 'chain '3' and resid 312 through 314' Processing helix chain '3' and resid 325 through 337 Processing helix chain '3' and resid 369 through 372 Processing helix chain '3' and resid 384 through 387 No H-bonds generated for 'chain '3' and resid 384 through 387' Processing helix chain '3' and resid 389 through 401 Processing helix chain '3' and resid 426 through 432 removed outlier: 4.394A pdb=" N ILE 3 432 " --> pdb=" O LEU 3 429 " (cutoff:3.500A) Processing helix chain '3' and resid 438 through 445 removed outlier: 3.664A pdb=" N VAL 3 442 " --> pdb=" O PRO 3 438 " (cutoff:3.500A) Processing helix chain '3' and resid 457 through 459 No H-bonds generated for 'chain '3' and resid 457 through 459' Processing helix chain '3' and resid 463 through 480 Processing helix chain '3' and resid 497 through 505 removed outlier: 4.748A pdb=" N ALA 3 501 " --> pdb=" O ALA 3 497 " (cutoff:3.500A) Processing helix chain '3' and resid 512 through 516 Processing helix chain '3' and resid 596 through 606 Processing helix chain '3' and resid 616 through 626 Processing helix chain '3' and resid 642 through 649 Processing helix chain '3' and resid 669 through 671 No H-bonds generated for 'chain '3' and resid 669 through 671' Processing helix chain '3' and resid 676 through 679 No H-bonds generated for 'chain '3' and resid 676 through 679' Processing helix chain '3' and resid 683 through 692 Processing helix chain '4' and resid 8 through 11 No H-bonds generated for 'chain '4' and resid 8 through 11' Processing helix chain '4' and resid 24 through 26 No H-bonds generated for 'chain '4' and resid 24 through 26' Processing helix chain '4' and resid 87 through 90 No H-bonds generated for 'chain '4' and resid 87 through 90' Processing helix chain '4' and resid 96 through 104 Proline residue: 4 101 - end of helix removed outlier: 3.901A pdb=" N ASP 4 104 " --> pdb=" O LEU 4 100 " (cutoff:3.500A) Processing helix chain '4' and resid 111 through 126 Processing helix chain '4' and resid 132 through 161 Processing helix chain '4' and resid 165 through 184 removed outlier: 4.205A pdb=" N GLU 4 172 " --> pdb=" O PHE 4 168 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLU 4 173 " --> pdb=" O TRP 4 169 " (cutoff:3.500A) Processing helix chain '4' and resid 207 through 215 Processing helix chain '4' and resid 218 through 229 Processing helix chain '4' and resid 233 through 237 Processing helix chain '4' and resid 247 through 252 Processing helix chain '4' and resid 257 through 261 Processing helix chain '4' and resid 293 through 316 Processing helix chain '4' and resid 335 through 338 No H-bonds generated for 'chain '4' and resid 335 through 338' Processing helix chain '4' and resid 342 through 353 Processing helix chain '4' and resid 394 through 405 removed outlier: 4.631A pdb=" N ASP 4 403 " --> pdb=" O LEU 4 399 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N LYS 4 404 " --> pdb=" O ALA 4 400 " (cutoff:3.500A) Processing helix chain '4' and resid 411 through 420 removed outlier: 4.125A pdb=" N ALA 4 416 " --> pdb=" O ALA 4 412 " (cutoff:3.500A) Processing helix chain '4' and resid 425 through 429 Processing helix chain '5' and resid 16 through 32 Processing helix chain '5' and resid 57 through 66 Processing helix chain '5' and resid 120 through 122 No H-bonds generated for 'chain '5' and resid 120 through 122' Processing helix chain '5' and resid 125 through 137 removed outlier: 3.676A pdb=" N TRP 5 129 " --> pdb=" O ALA 5 126 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N GLU 5 131 " --> pdb=" O ASN 5 128 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N MET 5 137 " --> pdb=" O ILE 5 134 " (cutoff:3.500A) Processing helix chain '5' and resid 207 through 209 No H-bonds generated for 'chain '5' and resid 207 through 209' Processing helix chain '6' and resid 25 through 42 Processing helix chain '6' and resid 54 through 63 removed outlier: 3.539A pdb=" N GLU 6 58 " --> pdb=" O CYS 6 54 " (cutoff:3.500A) Processing helix chain '6' and resid 69 through 72 Processing helix chain '6' and resid 80 through 82 No H-bonds generated for 'chain '6' and resid 80 through 82' Processing helix chain '6' and resid 97 through 105 Processing helix chain '6' and resid 117 through 122 Processing helix chain '6' and resid 124 through 126 No H-bonds generated for 'chain '6' and resid 124 through 126' Processing helix chain '6' and resid 136 through 138 No H-bonds generated for 'chain '6' and resid 136 through 138' Processing helix chain '6' and resid 153 through 168 Processing helix chain '6' and resid 172 through 178 Processing helix chain '9' and resid 14 through 26 Processing helix chain '9' and resid 28 through 41 Processing helix chain '9' and resid 82 through 85 No H-bonds generated for 'chain '9' and resid 82 through 85' Processing helix chain '9' and resid 121 through 125 Processing helix chain '9' and resid 145 through 147 No H-bonds generated for 'chain '9' and resid 145 through 147' Processing helix chain '9' and resid 151 through 175 removed outlier: 5.784A pdb=" N ALA 9 163 " --> pdb=" O ASP 9 159 " (cutoff:3.500A) removed outlier: 6.086A pdb=" N GLU 9 164 " --> pdb=" O LYS 9 160 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N ALA 9 167 " --> pdb=" O ALA 9 163 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N LEU 9 174 " --> pdb=" O GLN 9 170 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N TYR 9 175 " --> pdb=" O ALA 9 171 " (cutoff:3.500A) Processing helix chain 'A' and resid 2 through 15 Processing helix chain 'A' and resid 19 through 22 No H-bonds generated for 'chain 'A' and resid 19 through 22' Processing helix chain 'A' and resid 56 through 65 removed outlier: 3.795A pdb=" N LEU A 63 " --> pdb=" O ALA A 59 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU A 64 " --> pdb=" O ILE A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 68 through 71 No H-bonds generated for 'chain 'A' and resid 68 through 71' Processing helix chain 'A' and resid 73 through 80 Proline residue: A 76 - end of helix removed outlier: 4.114A pdb=" N SER A 79 " --> pdb=" O PRO A 76 " (cutoff:3.500A) Processing helix chain 'A' and resid 84 through 107 Processing helix chain 'H' and resid 2 through 10 Processing helix chain 'H' and resid 12 through 32 removed outlier: 4.055A pdb=" N VAL H 17 " --> pdb=" O ILE H 13 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU H 22 " --> pdb=" O ALA H 18 " (cutoff:3.500A) Processing helix chain 'H' and resid 42 through 44 No H-bonds generated for 'chain 'H' and resid 42 through 44' Processing helix chain 'H' and resid 47 through 56 removed outlier: 4.008A pdb=" N PHE H 56 " --> pdb=" O ALA H 52 " (cutoff:3.500A) Processing helix chain 'H' and resid 68 through 83 Proline residue: H 75 - end of helix Processing helix chain 'H' and resid 101 through 122 removed outlier: 3.718A pdb=" N VAL H 113 " --> pdb=" O SER H 109 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N TYR H 114 " --> pdb=" O SER H 110 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N SER H 115 " --> pdb=" O LEU H 111 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N ILE H 116 " --> pdb=" O ALA H 112 " (cutoff:3.500A) Processing helix chain 'H' and resid 126 through 154 removed outlier: 3.669A pdb=" N SER H 141 " --> pdb=" O ALA H 137 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N VAL H 144 " --> pdb=" O ILE H 140 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N THR H 145 " --> pdb=" O SER H 141 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ALA H 147 " --> pdb=" O GLU H 143 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N ILE H 148 " --> pdb=" O VAL H 144 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU H 150 " --> pdb=" O LEU H 146 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU H 154 " --> pdb=" O LEU H 150 " (cutoff:3.500A) Processing helix chain 'H' and resid 164 through 168 Processing helix chain 'H' and resid 179 through 192 removed outlier: 3.780A pdb=" N ILE H 187 " --> pdb=" O MET H 183 " (cutoff:3.500A) Processing helix chain 'H' and resid 210 through 212 No H-bonds generated for 'chain 'H' and resid 210 through 212' Processing helix chain 'H' and resid 221 through 242 removed outlier: 3.910A pdb=" N ALA H 226 " --> pdb=" O LEU H 222 " (cutoff:3.500A) Processing helix chain 'H' and resid 252 through 274 Processing helix chain 'H' and resid 282 through 289 removed outlier: 3.768A pdb=" N MET H 286 " --> pdb=" O TYR H 282 " (cutoff:3.500A) Processing helix chain 'H' and resid 293 through 310 Proline residue: H 308 - end of helix Processing helix chain 'J' and resid 5 through 21 Processing helix chain 'J' and resid 26 through 43 removed outlier: 4.126A pdb=" N GLY J 42 " --> pdb=" O GLY J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 50 through 73 removed outlier: 4.043A pdb=" N VAL J 56 " --> pdb=" O LEU J 52 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR J 60 " --> pdb=" O VAL J 56 " (cutoff:3.500A) Processing helix chain 'J' and resid 87 through 110 Processing helix chain 'J' and resid 138 through 148 removed outlier: 4.034A pdb=" N LEU J 146 " --> pdb=" O GLY J 142 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N TYR J 147 " --> pdb=" O ILE J 143 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N SER J 148 " --> pdb=" O ALA J 144 " (cutoff:3.500A) Processing helix chain 'J' and resid 151 through 171 Processing helix chain 'K' and resid 3 through 20 removed outlier: 3.954A pdb=" N ASN K 7 " --> pdb=" O LEU K 3 " (cutoff:3.500A) Processing helix chain 'K' and resid 27 through 51 removed outlier: 3.528A pdb=" N CYS K 32 " --> pdb=" O SER K 28 " (cutoff:3.500A) Processing helix chain 'K' and resid 54 through 84 removed outlier: 4.057A pdb=" N MET K 58 " --> pdb=" O LEU K 55 " (cutoff:3.500A) Proline residue: K 60 - end of helix removed outlier: 5.036A pdb=" N ALA K 72 " --> pdb=" O CYS K 69 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N VAL K 79 " --> pdb=" O SER K 76 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N MET K 80 " --> pdb=" O LEU K 77 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ASN K 83 " --> pdb=" O MET K 80 " (cutoff:3.500A) Processing helix chain 'L' and resid 3 through 24 removed outlier: 3.775A pdb=" N LEU L 12 " --> pdb=" O THR L 8 " (cutoff:3.500A) Proline residue: L 18 - end of helix Processing helix chain 'L' and resid 32 through 57 removed outlier: 3.932A pdb=" N ILE L 49 " --> pdb=" O ILE L 45 " (cutoff:3.500A) Proline residue: L 50 - end of helix removed outlier: 3.830A pdb=" N THR L 57 " --> pdb=" O MET L 53 " (cutoff:3.500A) Processing helix chain 'L' and resid 84 through 107 Proline residue: L 91 - end of helix removed outlier: 3.864A pdb=" N TRP L 106 " --> pdb=" O GLU L 102 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 132 Processing helix chain 'L' and resid 137 through 155 Processing helix chain 'L' and resid 162 through 193 removed outlier: 3.971A 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 231 through 238 removed outlier: 4.171A pdb=" N MET L 237 " --> pdb=" O LEU L 233 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N GLU L 238 " --> pdb=" O PRO L 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 241 through 250 removed outlier: 4.571A pdb=" N SER L 249 " --> pdb=" O ALA L 245 " (cutoff:3.500A) removed outlier: 3.671A 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 271 through 293 removed outlier: 3.751A pdb=" N ALA L 289 " --> pdb=" O THR L 285 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU L 293 " --> pdb=" O ALA L 289 " (cutoff:3.500A) Processing helix chain 'L' and resid 298 through 318 Processing helix chain 'L' and resid 322 through 349 removed outlier: 4.624A pdb=" N PHE L 334 " --> pdb=" O CYS L 330 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N PHE L 335 " --> pdb=" O THR 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 362 through 365 No H-bonds generated for 'chain 'L' and resid 362 through 365' Processing helix chain 'L' and resid 367 through 381 Processing helix chain 'L' and resid 388 through 390 No H-bonds generated for 'chain 'L' and resid 388 through 390' Processing helix chain 'L' and resid 392 through 400 Processing helix chain 'L' and resid 406 through 431 removed outlier: 3.562A pdb=" N ALA L 420 " --> pdb=" O THR L 416 " (cutoff:3.500A) Processing helix chain 'L' and resid 448 through 471 removed outlier: 3.789A pdb=" N LEU L 457 " --> pdb=" O SER L 453 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N GLY L 465 " --> pdb=" O SER L 461 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N PHE L 466 " --> pdb=" O LEU 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 506 Processing helix chain 'L' and resid 518 through 524 Processing helix chain 'L' and resid 526 through 547 removed outlier: 4.015A pdb=" N TYR L 529 " --> pdb=" O LEU L 526 " (cutoff:3.500A) Proline residue: L 530 - end of helix removed outlier: 5.027A pdb=" N MET L 533 " --> pdb=" O PRO L 530 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N HIS L 534 " --> pdb=" O THR L 531 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LEU L 536 " --> pdb=" O MET L 533 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N THR L 537 " --> pdb=" O HIS L 534 " (cutoff:3.500A) Proline residue: L 538 - end of helix removed outlier: 4.492A pdb=" N THR L 543 " --> pdb=" O MET L 540 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N MET L 544 " --> pdb=" O ASN L 541 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N LYS L 547 " --> pdb=" O MET L 544 " (cutoff:3.500A) Processing helix chain 'L' and resid 557 through 561 Processing helix chain 'L' and resid 563 through 577 Processing helix chain 'L' and resid 584 through 599 Processing helix chain 'M' and resid 5 through 16 removed outlier: 4.114A pdb=" N MET M 12 " --> pdb=" O THR M 8 " (cutoff:3.500A) Proline residue: M 13 - end of helix Processing helix chain 'M' and resid 23 through 42 removed outlier: 3.566A pdb=" N THR M 27 " --> pdb=" O ILE M 23 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LEU M 39 " --> pdb=" O SER M 35 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N LEU M 40 " --> pdb=" O LEU M 36 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N LEU M 41 " --> pdb=" O THR M 37 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N LEU M 42 " --> pdb=" O SER M 38 " (cutoff:3.500A) Processing helix chain 'M' and resid 62 through 79 removed outlier: 3.781A pdb=" N LEU M 73 " --> pdb=" O THR M 69 " (cutoff:3.500A) Proline residue: M 74 - end of helix Processing helix chain 'M' and resid 89 through 107 Processing helix chain 'M' and resid 115 through 136 removed outlier: 4.823A pdb=" N LEU M 126 " --> pdb=" O PHE M 122 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N VAL M 127 " --> pdb=" O GLU M 123 " (cutoff:3.500A) Proline residue: M 128 - end of helix Processing helix chain 'M' and resid 140 through 170 removed outlier: 3.720A pdb=" N LEU M 143 " --> pdb=" O THR M 140 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASN M 144 " --> pdb=" O GLU M 141 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N TYR M 148 " --> pdb=" O ALA M 145 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N PHE M 149 " --> pdb=" O GLY M 146 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N PHE M 151 " --> pdb=" O TYR M 148 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N TYR M 152 " --> pdb=" O PHE M 149 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N LEU M 154 " --> pdb=" O PHE M 151 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N LEU M 158 " --> pdb=" O ALA M 155 " (cutoff:3.500A) Proline residue: M 159 - end of helix Processing helix chain 'M' and resid 176 through 179 No H-bonds generated for 'chain 'M' and resid 176 through 179' Processing helix chain 'M' and resid 190 through 206 removed outlier: 4.757A pdb=" N ALA M 202 " --> pdb=" O ALA M 198 " (cutoff:3.500A) removed outlier: 5.275A pdb=" N PHE M 203 " --> pdb=" O CYS M 199 " (cutoff:3.500A) Processing helix chain 'M' and resid 213 through 221 Proline residue: M 217 - end of helix removed outlier: 4.382A pdb=" N HIS M 220 " --> pdb=" O PRO M 217 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N VAL M 221 " --> pdb=" O LYS M 218 " (cutoff:3.500A) Processing helix chain 'M' and resid 225 through 233 Processing helix chain 'M' and resid 237 through 246 Processing helix chain 'M' and resid 253 through 257 removed outlier: 3.785A pdb=" N MET M 257 " --> pdb=" O THR M 254 " (cutoff:3.500A) Processing helix chain 'M' and resid 259 through 276 removed outlier: 4.242A pdb=" N ILE M 270 " --> pdb=" O LEU M 266 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER M 273 " --> pdb=" O MET M 269 " (cutoff:3.500A) Processing helix chain 'M' and resid 282 through 303 removed outlier: 4.063A pdb=" N LEU M 296 " --> pdb=" O SER M 292 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N VAL M 297 " --> pdb=" O HIS M 293 " (cutoff:3.500A) Processing helix chain 'M' and resid 306 through 337 removed outlier: 4.120A pdb=" N ARG M 336 " --> pdb=" O SER M 332 " (cutoff:3.500A) Processing helix chain 'M' and resid 353 through 366 Processing helix chain 'M' and resid 373 through 388 Processing helix chain 'M' and resid 392 through 415 removed outlier: 3.561A pdb=" N ASN M 399 " --> pdb=" O LEU M 395 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ALA M 404 " --> pdb=" O MET M 400 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N TYR M 409 " --> pdb=" O LEU M 405 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU M 411 " --> pdb=" O SER M 407 " (cutoff:3.500A) Processing helix chain 'M' and resid 431 through 448 Proline residue: M 443 - end of helix removed outlier: 4.139A pdb=" N SER M 448 " --> pdb=" O LEU M 444 " (cutoff:3.500A) Processing helix chain 'M' and resid 451 through 454 Processing helix chain 'M' and resid 456 through 458 No H-bonds generated for 'chain 'M' and resid 456 through 458' Processing helix chain 'N' and resid 3 through 22 Processing helix chain 'N' and resid 26 through 44 Proline residue: N 42 - end of helix Processing helix chain 'N' and resid 50 through 81 Processing helix chain 'N' and resid 92 through 106 Processing helix chain 'N' and resid 115 through 121 Processing helix chain 'N' and resid 124 through 135 removed outlier: 3.788A pdb=" N GLN N 134 " --> pdb=" O LEU N 130 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LYS N 135 " --> pdb=" O LEU N 131 " (cutoff:3.500A) Processing helix chain 'N' and resid 137 through 144 Processing helix chain 'N' and resid 151 through 171 removed outlier: 3.854A pdb=" N GLY N 169 " --> pdb=" O GLY N 165 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LEU N 170 " --> pdb=" O GLY N 166 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ASN N 171 " --> pdb=" O TRP N 167 " (cutoff:3.500A) Processing helix chain 'N' and resid 175 through 193 removed outlier: 3.896A pdb=" N VAL N 193 " --> pdb=" O TRP N 189 " (cutoff:3.500A) Processing helix chain 'N' and resid 198 through 222 Processing helix chain 'N' and resid 227 through 235 removed outlier: 4.284A pdb=" N HIS N 232 " --> pdb=" O LEU N 228 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N THR N 233 " --> pdb=" O SER N 229 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N TRP N 234 " --> pdb=" O LEU N 230 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N ASN N 235 " --> pdb=" O SER N 231 " (cutoff:3.500A) Processing helix chain 'N' and resid 238 through 251 removed outlier: 3.572A pdb=" N ILE N 242 " --> pdb=" O PRO N 238 " (cutoff:3.500A) Processing helix chain 'N' and resid 258 through 270 Proline residue: N 262 - end of helix Processing helix chain 'N' and resid 277 through 300 removed outlier: 3.775A pdb=" N LEU N 287 " --> pdb=" O ALA N 283 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N LEU N 288 " --> pdb=" O ILE N 284 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ASN N 289 " --> pdb=" O THR N 285 " (cutoff:3.500A) Processing helix chain 'N' and resid 310 through 316 removed outlier: 3.667A pdb=" N TRP N 315 " --> pdb=" O LYS N 312 " (cutoff:3.500A) Processing helix chain 'N' and resid 326 through 334 Processing helix chain 'N' and resid 337 through 346 Proline residue: N 341 - end of helix removed outlier: 3.749A pdb=" N SER N 344 " --> pdb=" O PRO N 341 " (cutoff:3.500A) Processing helix chain 'V' and resid 3 through 9 Processing helix chain 'V' and resid 17 through 42 Processing helix chain 'V' and resid 48 through 80 Processing helix chain 'V' and resid 86 through 103 Processing helix chain 'V' and resid 107 through 130 Processing helix chain 'W' and resid 15 through 45 removed outlier: 4.739A pdb=" N THR W 32 " --> pdb=" O TYR W 28 " (cutoff:3.500A) Proline residue: W 35 - end of helix Processing helix chain 'W' and resid 70 through 78 Processing helix chain 'W' and resid 83 through 117 Processing helix chain 'X' and resid 8 through 20 Processing helix chain 'X' and resid 44 through 58 Processing helix chain 'X' and resid 64 through 67 No H-bonds generated for 'chain 'X' and resid 64 through 67' Processing helix chain 'X' and resid 73 through 84 Processing helix chain 'Y' and resid 21 through 26 Processing helix chain 'Y' and resid 28 through 34 Processing helix chain 'Y' and resid 36 through 49 Processing helix chain 'Y' and resid 52 through 54 No H-bonds generated for 'chain 'Y' and resid 52 through 54' Processing helix chain 'Y' and resid 56 through 76 removed outlier: 3.767A pdb=" N LEU Y 67 " --> pdb=" O ASN Y 63 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N HIS Y 76 " --> pdb=" O GLN Y 72 " (cutoff:3.500A) Processing helix chain 'Y' and resid 78 through 90 Processing helix chain 'Y' and resid 100 through 113 Processing helix chain 'Z' and resid 28 through 39 Processing helix chain 'Z' and resid 41 through 56 Processing helix chain 'Z' and resid 73 through 75 No H-bonds generated for 'chain 'Z' and resid 73 through 75' Processing helix chain 'Z' and resid 81 through 115 removed outlier: 4.220A pdb=" N GLU Z 86 " --> pdb=" O LEU Z 82 " (cutoff:3.500A) Processing helix chain 'Z' and resid 119 through 123 removed outlier: 3.678A pdb=" N ASN Z 123 " --> pdb=" O HIS Z 120 " (cutoff:3.500A) Processing helix chain 'Z' and resid 125 through 142 Processing helix chain 'Z' and resid 151 through 170 Processing helix chain 'a' and resid 43 through 45 No H-bonds generated for 'chain 'a' and resid 43 through 45' Processing helix chain 'a' and resid 50 through 60 removed outlier: 4.527A pdb=" N LYS a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) Processing helix chain 'b' and resid 23 through 28 removed outlier: 3.786A pdb=" N ARG b 27 " --> pdb=" O ARG b 24 " (cutoff:3.500A) Processing helix chain 'b' and resid 40 through 43 No H-bonds generated for 'chain 'b' and resid 40 through 43' Processing helix chain 'c' and resid 27 through 29 No H-bonds generated for 'chain 'c' and resid 27 through 29' Processing helix chain 'c' and resid 50 through 52 No H-bonds generated for 'chain 'c' and resid 50 through 52' Processing helix chain 'c' and resid 89 through 98 Processing helix chain 'c' and resid 119 through 122 Processing helix chain 'd' and resid 29 through 39 removed outlier: 4.016A pdb=" N TYR d 33 " --> pdb=" O PHE d 29 " (cutoff:3.500A) Processing helix chain 'd' and resid 54 through 62 removed outlier: 5.221A pdb=" N HIS d 58 " --> pdb=" O ASP d 55 " (cutoff:3.500A) Proline residue: d 61 - end of helix Processing helix chain 'd' and resid 78 through 85 Processing helix chain 'd' and resid 106 through 110 Processing helix chain 'd' and resid 112 through 123 Processing helix chain 'd' and resid 144 through 159 Processing helix chain 'd' and resid 179 through 185 removed outlier: 3.734A pdb=" N ILE d 185 " --> pdb=" O TYR d 181 " (cutoff:3.500A) Processing helix chain 'd' and resid 194 through 197 Processing helix chain 'd' and resid 207 through 219 Processing helix chain 'd' and resid 221 through 223 No H-bonds generated for 'chain 'd' and resid 221 through 223' Processing helix chain 'd' and resid 238 through 248 Processing helix chain 'd' and resid 265 through 270 removed outlier: 3.541A pdb=" N PHE d 270 " --> pdb=" O ILE d 266 " (cutoff:3.500A) Processing helix chain 'd' and resid 281 through 287 Processing helix chain 'd' and resid 310 through 318 removed outlier: 5.817A pdb=" N ILE d 315 " --> pdb=" O GLU d 311 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N GLU d 316 " --> pdb=" O LEU d 312 " (cutoff:3.500A) Processing helix chain 'd' and resid 324 through 326 No H-bonds generated for 'chain 'd' and resid 324 through 326' Processing helix chain 'e' and resid 30 through 39 removed outlier: 3.640A pdb=" N LYS e 38 " --> pdb=" O ASP e 34 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 44 No H-bonds generated for 'chain 'e' and resid 41 through 44' Processing helix chain 'e' and resid 69 through 71 No H-bonds generated for 'chain 'e' and resid 69 through 71' Processing helix chain 'e' and resid 83 through 96 Processing helix chain 'f' and resid 19 through 36 removed outlier: 4.454A pdb=" N HIS f 36 " --> pdb=" O ASP f 32 " (cutoff:3.500A) Processing helix chain 'f' and resid 42 through 60 Processing helix chain 'f' and resid 65 through 71 Processing helix chain 'f' and resid 76 through 96 removed outlier: 3.912A pdb=" N GLN f 95 " --> pdb=" O ARG f 91 " (cutoff:3.500A) Processing helix chain 'g' and resid 24 through 48 Proline residue: g 43 - end of helix Processing helix chain 'g' and resid 55 through 69 removed outlier: 4.218A pdb=" N ASN g 69 " --> pdb=" O MET g 65 " (cutoff:3.500A) Processing helix chain 'g' and resid 75 through 93 Processing helix chain 'g' and resid 99 through 105 removed outlier: 4.503A pdb=" N PHE g 105 " --> pdb=" O HIS g 101 " (cutoff:3.500A) Processing helix chain 'g' and resid 117 through 123 Processing helix chain 'h' and resid 5 through 15 Processing helix chain 'h' and resid 53 through 56 Processing helix chain 'h' and resid 59 through 61 No H-bonds generated for 'chain 'h' and resid 59 through 61' Processing helix chain 'i' and resid 3 through 17 removed outlier: 3.706A pdb=" N HIS i 17 " --> pdb=" O GLN i 13 " (cutoff:3.500A) Processing helix chain 'i' and resid 20 through 30 Processing helix chain 'i' and resid 79 through 81 No H-bonds generated for 'chain 'i' and resid 79 through 81' Processing helix chain 'i' and resid 84 through 90 removed outlier: 3.984A pdb=" N ARG i 88 " --> pdb=" O PRO i 84 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N TRP i 89 " --> pdb=" O GLU i 85 " (cutoff:3.500A) Processing helix chain 'j' and resid 8 through 21 Processing helix chain 'j' and resid 44 through 58 Processing helix chain 'j' and resid 64 through 67 No H-bonds generated for 'chain 'j' and resid 64 through 67' Processing helix chain 'j' and resid 73 through 82 Processing helix chain 'k' and resid 5 through 10 Processing helix chain 'k' and resid 35 through 45 removed outlier: 4.373A pdb=" N ALA k 39 " --> pdb=" O SEP k 36 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LYS k 45 " --> pdb=" O VAL k 42 " (cutoff:3.500A) Processing helix chain 'k' and resid 56 through 62 removed outlier: 4.594A pdb=" N ALA k 59 " --> pdb=" O ILE k 56 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASP k 60 " --> pdb=" O HIS k 57 " (cutoff:3.500A) Processing helix chain 'k' and resid 79 through 84 Processing helix chain 'k' and resid 92 through 118 Processing helix chain 'k' and resid 132 through 140 Processing helix chain 'k' and resid 146 through 162 removed outlier: 4.445A pdb=" N CYS k 161 " --> pdb=" O LYS k 157 " (cutoff:3.500A) removed outlier: 5.268A pdb=" N GLU k 162 " --> pdb=" O VAL k 158 " (cutoff:3.500A) Processing helix chain 'k' and resid 176 through 186 Processing helix chain 'k' and resid 191 through 193 No H-bonds generated for 'chain 'k' and resid 191 through 193' Processing helix chain 'k' and resid 196 through 208 Processing helix chain 'k' and resid 210 through 214 Processing helix chain 'k' and resid 227 through 229 No H-bonds generated for 'chain 'k' and resid 227 through 229' Processing helix chain 'k' and resid 231 through 240 removed outlier: 4.245A pdb=" N TYR k 240 " --> pdb=" O GLU k 236 " (cutoff:3.500A) Processing helix chain 'k' and resid 253 through 263 Processing helix chain 'k' and resid 266 through 271 Processing helix chain 'k' and resid 286 through 297 Processing helix chain 'k' and resid 317 through 319 No H-bonds generated for 'chain 'k' and resid 317 through 319' Processing helix chain 'l' and resid 5 through 8 No H-bonds generated for 'chain 'l' and resid 5 through 8' Processing helix chain 'l' and resid 25 through 27 No H-bonds generated for 'chain 'l' and resid 25 through 27' Processing helix chain 'l' and resid 33 through 42 Processing helix chain 'l' and resid 47 through 54 removed outlier: 4.043A pdb=" N LYS l 53 " --> pdb=" O ILE l 49 " (cutoff:3.500A) Processing helix chain 'l' and resid 56 through 67 Processing helix chain 'l' and resid 69 through 87 Processing helix chain 'l' and resid 95 through 97 No H-bonds generated for 'chain 'l' and resid 95 through 97' Processing helix chain 'm' and resid 5 through 14 Processing helix chain 'm' and resid 16 through 30 Processing helix chain 'm' and resid 32 through 34 No H-bonds generated for 'chain 'm' and resid 32 through 34' Processing helix chain 'm' and resid 38 through 46 removed outlier: 3.570A pdb=" N LEU m 42 " --> pdb=" O THR m 38 " (cutoff:3.500A) Processing helix chain 'm' and resid 78 through 82 Processing helix chain 'n' and resid 27 through 36 Processing helix chain 'n' and resid 45 through 48 No H-bonds generated for 'chain 'n' and resid 45 through 48' Processing helix chain 'n' and resid 54 through 56 No H-bonds generated for 'chain 'n' and resid 54 through 56' Processing helix chain 'n' and resid 62 through 66 Processing helix chain 'n' and resid 70 through 88 Processing helix chain 'o' and resid 5 through 7 No H-bonds generated for 'chain 'o' and resid 5 through 7' Processing helix chain 'o' and resid 16 through 20 Processing helix chain 'o' and resid 29 through 48 Processing helix chain 'o' and resid 58 through 95 removed outlier: 3.990A pdb=" N TYR o 74 " --> pdb=" O PHE o 70 " (cutoff:3.500A) Processing helix chain 'p' and resid 27 through 50 removed outlier: 3.902A pdb=" N ALA p 31 " --> pdb=" O GLU p 27 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLN p 32 " --> pdb=" O THR p 28 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLN p 49 " --> pdb=" O GLU p 45 " (cutoff:3.500A) Processing helix chain 'p' and resid 62 through 71 Processing helix chain 'p' and resid 76 through 78 No H-bonds generated for 'chain 'p' and resid 76 through 78' Processing helix chain 'p' and resid 83 through 93 Processing helix chain 'p' and resid 95 through 116 Processing helix chain 'q' and resid 31 through 96 Proline residue: q 72 - end of helix removed outlier: 3.521A pdb=" N GLU q 92 " --> pdb=" O GLU q 88 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N THR q 95 " --> pdb=" O GLU q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 120 through 126 removed outlier: 6.170A pdb=" N LEU q 126 " --> pdb=" O GLU q 122 " (cutoff:3.500A) Processing helix chain 'q' and resid 129 through 136 Processing helix chain 'r' and resid 5 through 25 Processing helix chain 'r' and resid 69 through 72 No H-bonds generated for 'chain 'r' and resid 69 through 72' Processing helix chain 'r' and resid 75 through 87 Processing helix chain 's' and resid 2 through 8 Processing helix chain 's' and resid 42 through 47 Processing helix chain 's' and resid 59 through 71 Processing helix chain 's' and resid 80 through 121 Processing helix chain 't' and resid 11 through 29 Processing helix chain 't' and resid 33 through 49 Processing helix chain 't' and resid 56 through 72 Processing helix chain 't' and resid 93 through 96 Processing helix chain 't' and resid 100 through 105 Processing helix chain 't' and resid 108 through 111 No H-bonds generated for 'chain 't' and resid 108 through 111' Processing helix chain 't' and resid 115 through 142 removed outlier: 3.821A pdb=" N GLN t 123 " --> pdb=" O ALA t 119 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TRP t 124 " --> pdb=" O LYS t 120 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N GLU t 133 " --> pdb=" O ARG t 129 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N ARG t 134 " --> pdb=" O GLU t 130 " (cutoff:3.500A) Processing helix chain 't' and resid 167 through 170 No H-bonds generated for 'chain 't' and resid 167 through 170' Processing helix chain 'u' and resid 19 through 42 Processing helix chain 'u' and resid 45 through 48 No H-bonds generated for 'chain 'u' and resid 45 through 48' Processing helix chain 'u' and resid 56 through 58 No H-bonds generated for 'chain 'u' and resid 56 through 58' Processing helix chain 'v' and resid 6 through 8 No H-bonds generated for 'chain 'v' and resid 6 through 8' Processing helix chain 'v' and resid 17 through 26 Processing helix chain 'v' and resid 55 through 57 No H-bonds generated for 'chain 'v' and resid 55 through 57' Processing helix chain 'v' and resid 98 through 121 Processing helix chain 'v' and resid 134 through 138 Processing helix chain 'w' and resid 51 through 65 Processing helix chain 'w' and resid 71 through 78 Processing helix chain 'w' and resid 83 through 102 removed outlier: 3.644A pdb=" N GLN w 86 " --> pdb=" O TYR w 83 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N GLU w 87 " --> pdb=" O ARG w 84 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N TRP w 88 " --> pdb=" O MET w 85 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ALA w 89 " --> pdb=" O GLN w 86 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU w 92 " --> pdb=" O ALA w 89 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N VAL w 97 " --> pdb=" O GLU w 94 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLU w 101 " --> pdb=" O LYS w 98 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ALA w 102 " --> pdb=" O TYR w 99 " (cutoff:3.500A) Processing helix chain 'w' and resid 115 through 117 No H-bonds generated for 'chain 'w' and resid 115 through 117' Processing helix chain 'x' and resid 14 through 45 Processing helix chain 'y' and resid 16 through 33 removed outlier: 3.669A pdb=" N GLU y 32 " --> pdb=" O ARG y 28 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LYS y 33 " --> pdb=" O LYS y 29 " (cutoff:3.500A) Processing helix chain 'z' and resid 2 through 29 Proline residue: z 7 - end of helix removed outlier: 4.704A pdb=" N ILE z 18 " --> pdb=" O CYS z 15 " (cutoff:3.500A) Proline residue: z 19 - end of helix Processing helix chain 'z' and resid 42 through 54 Processing sheet with id= A, first strand: chain '1' and resid 219 through 224 removed outlier: 5.858A pdb=" N ALA 1 133 " --> pdb=" O LEU 1 93 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N VAL 1 95 " --> pdb=" O ALA 1 133 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N TYR 1 135 " --> pdb=" O VAL 1 95 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ALA 1 97 " --> pdb=" O TYR 1 135 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N TYR 1 137 " --> pdb=" O ALA 1 97 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ASP 1 174 " --> pdb=" O ALA 1 134 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N ILE 1 136 " --> pdb=" O ASP 1 174 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N PHE 1 176 " --> pdb=" O ILE 1 136 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N ILE 1 138 " --> pdb=" O PHE 1 176 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N VAL 1 178 " --> pdb=" O ILE 1 138 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain '1' and resid 266 through 271 Processing sheet with id= C, first strand: chain '2' and resid 137 through 142 removed outlier: 6.801A pdb=" N TYR 2 98 " --> pdb=" O THR 2 138 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N ILE 2 140 " --> pdb=" O TYR 2 98 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N ILE 2 100 " --> pdb=" O ILE 2 140 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N VAL 2 142 " --> pdb=" O ILE 2 100 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N VAL 2 102 " --> pdb=" O VAL 2 142 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain '3' and resid 9 through 13 Processing sheet with id= E, first strand: chain '3' and resid 146 through 148 Processing sheet with id= F, first strand: chain '3' and resid 173 through 175 Processing sheet with id= G, first strand: chain '3' and resid 223 through 228 Processing sheet with id= H, first strand: chain '3' and resid 283 through 285 Processing sheet with id= I, first strand: chain '3' and resid 343 through 345 removed outlier: 8.528A pdb=" N CYS 3 344 " --> pdb=" O VAL 3 315 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N ALA 3 317 " --> pdb=" O CYS 3 344 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N MET 3 521 " --> pdb=" O ALA 3 316 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N ILE 3 318 " --> pdb=" O MET 3 521 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N PHE 3 523 " --> pdb=" O ILE 3 318 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N PHE 3 542 " --> pdb=" O LEU 3 522 " (cutoff:3.500A) removed outlier: 7.546A pdb=" N LEU 3 524 " --> pdb=" O PHE 3 542 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N VAL 3 544 " --> pdb=" O LEU 3 524 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N VAL 3 559 " --> pdb=" O TYR 3 545 " (cutoff:3.500A) removed outlier: 7.913A pdb=" N GLY 3 547 " --> pdb=" O VAL 3 559 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N LEU 3 561 " --> pdb=" O GLY 3 547 " (cutoff:3.500A) No H-bonds generated for sheet with id= I Processing sheet with id= J, first strand: chain '3' and resid 490 through 493 removed outlier: 8.425A pdb=" N ASN 3 491 " --> pdb=" O PRO 3 449 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N VAL 3 451 " --> pdb=" O ASN 3 491 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N LEU 3 493 " --> pdb=" O VAL 3 451 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N LEU 3 453 " --> pdb=" O LEU 3 493 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL 3 376 " --> pdb=" O MET 3 450 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N VAL 3 452 " --> pdb=" O VAL 3 376 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N LEU 3 378 " --> pdb=" O VAL 3 452 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N GLY 3 454 " --> pdb=" O LEU 3 378 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N VAL 3 380 " --> pdb=" O GLY 3 454 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N LYS 3 405 " --> pdb=" O VAL 3 377 " (cutoff:3.500A) removed outlier: 7.283A pdb=" N LEU 3 379 " --> pdb=" O LYS 3 405 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N ALA 3 407 " --> pdb=" O LEU 3 379 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ASP 3 420 " --> pdb=" O LEU 3 408 " (cutoff:3.500A) No H-bonds generated for sheet with id= J Processing sheet with id= K, first strand: chain '3' and resid 571 through 574 removed outlier: 3.737A pdb=" N ALA 3 571 " --> pdb=" O THR 3 583 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain '4' and resid 47 through 51 removed outlier: 3.518A pdb=" N LYS 4 75 " --> pdb=" O GLU 4 67 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N SER 4 69 " --> pdb=" O VAL 4 73 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N VAL 4 73 " --> pdb=" O SER 4 69 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain '4' and resid 361 through 369 Processing sheet with id= N, first strand: chain '5' and resid 74 through 82 removed outlier: 6.724A pdb=" N ASN 5 95 " --> pdb=" O ALA 5 76 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N LEU 5 78 " --> pdb=" O VAL 5 93 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N VAL 5 93 " --> pdb=" O LEU 5 78 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ALA 5 80 " --> pdb=" O GLU 5 91 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N GLU 5 91 " --> pdb=" O ALA 5 80 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LEU 5 48 " --> pdb=" O ARG 5 104 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N TYR 5 110 " --> pdb=" O ILE 5 52 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain '5' and resid 172 through 177 Processing sheet with id= P, first strand: chain '6' and resid 85 through 89 removed outlier: 6.600A pdb=" N TYR 6 112 " --> pdb=" O MET 6 86 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N VAL 6 88 " --> pdb=" O TYR 6 112 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N VAL 6 114 " --> pdb=" O VAL 6 88 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N ILE 6 144 " --> pdb=" O SER 6 115 " (cutoff:3.500A) No H-bonds generated for sheet with id= P Processing sheet with id= Q, first strand: chain '9' and resid 65 through 67 Processing sheet with id= R, first strand: chain '9' and resid 92 through 98 removed outlier: 6.192A pdb=" N GLU 9 97 " --> pdb=" O THR 9 106 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N THR 9 106 " --> pdb=" O GLU 9 97 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'J' and resid 112 through 115 Processing sheet with id= T, first strand: chain 'L' and resid 69 through 71 Processing sheet with id= U, first strand: chain 'L' and resid 61 through 67 removed outlier: 6.441A pdb=" N LEU L 78 " --> pdb=" O ASN L 65 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'b' and resid 50 through 52 Processing sheet with id= W, first strand: chain 'b' and resid 56 through 59 Processing sheet with id= X, first strand: chain 'c' and resid 102 through 105 Processing sheet with id= Y, first strand: chain 'c' and resid 64 through 66 Processing sheet with id= Z, first strand: chain 'd' and resid 227 through 230 removed outlier: 6.502A pdb=" N ILE d 165 " --> pdb=" O PHE d 228 " (cutoff:3.500A) removed outlier: 7.547A pdb=" N PHE d 230 " --> pdb=" O ILE d 165 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N LYS d 167 " --> pdb=" O PHE d 230 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE d 132 " --> pdb=" O ASN d 93 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N GLN d 44 " --> pdb=" O ALA d 21 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N VAL d 23 " --> pdb=" O GLN d 44 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N ILE d 46 " --> pdb=" O VAL d 23 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'd' and resid 192 through 194 removed outlier: 6.195A pdb=" N TYR d 256 " --> pdb=" O LEU d 193 " (cutoff:3.500A) No H-bonds generated for sheet with id= AA Processing sheet with id= AB, first strand: chain 'e' and resid 51 through 57 removed outlier: 6.876A pdb=" N ARG e 67 " --> pdb=" O ARG e 16 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ILE e 18 " --> pdb=" O TRP e 65 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N TRP e 65 " --> pdb=" O ILE e 18 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ILE e 20 " --> pdb=" O LYS e 63 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N LYS e 63 " --> pdb=" O ILE e 20 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'i' and resid 60 through 63 removed outlier: 6.407A pdb=" N GLU i 50 " --> pdb=" O LEU i 38 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N LEU i 38 " --> pdb=" O GLU i 50 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'k' and resid 123 through 125 removed outlier: 6.608A pdb=" N ILE k 25 " --> pdb=" O LEU k 124 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N VAL k 168 " --> pdb=" O THR k 26 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N ASP k 28 " --> pdb=" O VAL k 168 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE k 170 " --> pdb=" O ASP k 28 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N GLU k 219 " --> pdb=" O VAL k 169 " (cutoff:3.500A) removed outlier: 7.528A pdb=" N TYR k 171 " --> pdb=" O GLU k 219 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N LEU k 221 " --> pdb=" O TYR k 171 " (cutoff:3.500A) No H-bonds generated for sheet with id= AD 2739 hydrogen bonds defined for protein. 7725 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: 22.35 Time building geometry restraints manager: 21.24 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.43: 28558 1.43 - 1.66: 40255 1.66 - 1.89: 761 1.89 - 2.13: 0 2.13 - 2.36: 80 Bond restraints: 69654 Sorted by residual: bond pdb=" C13 ZMP g 201 " pdb=" N1 ZMP g 201 " ideal model delta sigma weight residual 1.487 1.337 0.150 2.00e-02 2.50e+03 5.61e+01 bond pdb=" C13 ZMP X 101 " pdb=" N1 ZMP X 101 " ideal model delta sigma weight residual 1.487 1.341 0.146 2.00e-02 2.50e+03 5.35e+01 bond pdb=" C16 ZMP g 201 " pdb=" N2 ZMP g 201 " ideal model delta sigma weight residual 1.474 1.330 0.144 2.00e-02 2.50e+03 5.19e+01 bond pdb=" C10 ZMP X 101 " pdb=" S1 ZMP X 101 " ideal model delta sigma weight residual 1.852 1.718 0.134 2.00e-02 2.50e+03 4.50e+01 bond pdb=" O2B NDP d 401 " pdb=" P2B NDP d 401 " ideal model delta sigma weight residual 1.833 1.591 0.242 3.80e-02 6.93e+02 4.07e+01 ... (remaining 69649 not shown) Histogram of bond angle deviations from ideal: 62.38 - 78.08: 74 78.08 - 93.77: 9 93.77 - 109.47: 9102 109.47 - 125.16: 83435 125.16 - 140.86: 1546 Bond angle restraints: 94166 Sorted by residual: angle pdb=" O1A NAI 1 503 " pdb=" PA NAI 1 503 " pdb=" O2A NAI 1 503 " ideal model delta sigma weight residual 120.60 72.91 47.69 3.00e+00 1.11e-01 2.53e+02 angle pdb=" O1A NAI 1 503 " pdb=" PA NAI 1 503 " pdb=" O5B NAI 1 503 " ideal model delta sigma weight residual 109.30 71.15 38.15 3.00e+00 1.11e-01 1.62e+02 angle pdb=" PA NDP d 401 " pdb=" O3 NDP d 401 " pdb=" PN NDP d 401 " ideal model delta sigma weight residual 107.74 131.64 -23.90 1.95e+00 2.62e-01 1.50e+02 angle pdb=" S1 FES 3 803 " pdb="FE2 FES 3 803 " pdb=" S2 FES 3 803 " ideal model delta sigma weight residual 104.33 90.66 13.67 1.14e+00 7.69e-01 1.44e+02 angle pdb=" S1 FES 3 803 " pdb="FE1 FES 3 803 " pdb=" S2 FES 3 803 " ideal model delta sigma weight residual 104.33 90.73 13.60 1.20e+00 6.94e-01 1.28e+02 ... (remaining 94161 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.24: 41528 34.24 - 68.48: 725 68.48 - 102.72: 55 102.72 - 136.96: 3 136.96 - 171.21: 1 Dihedral angle restraints: 42312 sinusoidal: 18337 harmonic: 23975 Sorted by residual: dihedral pdb=" CA ILE J 115 " pdb=" C ILE J 115 " pdb=" N VAL J 116 " pdb=" CA VAL J 116 " ideal model delta harmonic sigma weight residual -180.00 -114.48 -65.52 0 5.00e+00 4.00e-02 1.72e+02 dihedral pdb=" CA TYR 4 275 " pdb=" C TYR 4 275 " pdb=" N ASP 4 276 " pdb=" CA ASP 4 276 " ideal model delta harmonic sigma weight residual -180.00 -130.11 -49.89 0 5.00e+00 4.00e-02 9.96e+01 dihedral pdb=" CA ASN 3 259 " pdb=" C ASN 3 259 " pdb=" N GLU 3 260 " pdb=" CA GLU 3 260 " ideal model delta harmonic sigma weight residual -180.00 -133.90 -46.10 0 5.00e+00 4.00e-02 8.50e+01 ... (remaining 42309 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 4.237: 10163 4.237 - 8.475: 5 8.475 - 12.712: 0 12.712 - 16.950: 0 16.950 - 21.187: 24 Chirality restraints: 10192 Sorted by residual: chirality pdb="FE4 SF4 3 802 " pdb=" S1 SF4 3 802 " pdb=" S2 SF4 3 802 " pdb=" S3 SF4 3 802 " both_signs ideal model delta sigma weight residual False 10.55 -10.63 21.19 2.00e-01 2.50e+01 1.12e+04 chirality pdb="FE4 SF4 6 201 " pdb=" S1 SF4 6 201 " pdb=" S2 SF4 6 201 " pdb=" S3 SF4 6 201 " both_signs ideal model delta sigma weight residual False 10.55 -10.59 21.14 2.00e-01 2.50e+01 1.12e+04 chirality pdb="FE2 SF4 3 802 " pdb=" S1 SF4 3 802 " pdb=" S3 SF4 3 802 " pdb=" S4 SF4 3 802 " both_signs ideal model delta sigma weight residual False 10.55 -10.57 21.12 2.00e-01 2.50e+01 1.12e+04 ... (remaining 10189 not shown) Planarity restraints: 11749 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1 DCQ H 501 " 0.066 2.00e-02 2.50e+03 1.41e-01 5.96e+02 pdb=" C1M DCQ H 501 " 0.294 2.00e-02 2.50e+03 pdb=" C2 DCQ H 501 " -0.060 2.00e-02 2.50e+03 pdb=" C3 DCQ H 501 " 0.003 2.00e-02 2.50e+03 pdb=" C4 DCQ H 501 " 0.024 2.00e-02 2.50e+03 pdb=" C5 DCQ H 501 " -0.046 2.00e-02 2.50e+03 pdb=" C6 DCQ H 501 " -0.047 2.00e-02 2.50e+03 pdb=" C7 DCQ H 501 " -0.057 2.00e-02 2.50e+03 pdb=" O2 DCQ H 501 " -0.300 2.00e-02 2.50e+03 pdb=" O3 DCQ H 501 " 0.087 2.00e-02 2.50e+03 pdb=" O4 DCQ H 501 " 0.155 2.00e-02 2.50e+03 pdb=" O5 DCQ H 501 " -0.119 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1 DCQ 4 501 " -0.047 2.00e-02 2.50e+03 8.20e-02 2.02e+02 pdb=" C1M DCQ 4 501 " -0.171 2.00e-02 2.50e+03 pdb=" C2 DCQ 4 501 " 0.024 2.00e-02 2.50e+03 pdb=" C3 DCQ 4 501 " 0.035 2.00e-02 2.50e+03 pdb=" C4 DCQ 4 501 " 0.008 2.00e-02 2.50e+03 pdb=" C5 DCQ 4 501 " -0.005 2.00e-02 2.50e+03 pdb=" C6 DCQ 4 501 " 0.055 2.00e-02 2.50e+03 pdb=" C7 DCQ 4 501 " 0.166 2.00e-02 2.50e+03 pdb=" O2 DCQ 4 501 " 0.067 2.00e-02 2.50e+03 pdb=" O3 DCQ 4 501 " 0.006 2.00e-02 2.50e+03 pdb=" O4 DCQ 4 501 " -0.030 2.00e-02 2.50e+03 pdb=" O5 DCQ 4 501 " -0.107 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR 9 40 " 0.024 2.00e-02 2.50e+03 3.01e-02 1.82e+01 pdb=" CG TYR 9 40 " -0.071 2.00e-02 2.50e+03 pdb=" CD1 TYR 9 40 " 0.036 2.00e-02 2.50e+03 pdb=" CD2 TYR 9 40 " 0.010 2.00e-02 2.50e+03 pdb=" CE1 TYR 9 40 " -0.012 2.00e-02 2.50e+03 pdb=" CE2 TYR 9 40 " 0.012 2.00e-02 2.50e+03 pdb=" CZ TYR 9 40 " -0.001 2.00e-02 2.50e+03 pdb=" OH TYR 9 40 " 0.002 2.00e-02 2.50e+03 ... (remaining 11746 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.80: 18039 2.80 - 3.39: 72917 3.39 - 3.97: 140335 3.97 - 4.56: 198407 4.56 - 5.14: 289806 Nonbonded interactions: 719504 Sorted by model distance: nonbonded pdb=" NH1 ARG 6 81 " pdb=" O LYS A 33 " model vdw 2.216 2.520 nonbonded pdb=" OE2 GLU 4 224 " pdb=" OH TYR 9 40 " model vdw 2.220 2.440 nonbonded pdb=" OH TYR k 108 " pdb=" O LEU k 164 " model vdw 2.230 2.440 nonbonded pdb=" O PHE M 105 " pdb=" OG1 THR M 109 " model vdw 2.234 2.440 nonbonded pdb=" OH TYR H 114 " pdb=" O LEU J 61 " model vdw 2.239 2.440 ... (remaining 719499 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 'X' and resid 5 through 86) selection = chain 'j' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 0.290 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 4.860 Check model and map are aligned: 0.820 Set scattering table: 0.480 Process input model: 151.640 Find NCS groups from input model: 1.990 Set up NCS constraints: 0.210 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 162.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8155 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.242 69654 Z= 0.493 Angle : 1.018 47.692 94166 Z= 0.535 Chirality : 1.023 21.187 10192 Planarity : 0.008 0.141 11749 Dihedral : 12.397 171.206 26832 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.19 % Favored : 95.80 % Rotamer: Outliers : 0.10 % Allowed : 2.35 % Favored : 97.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.11 (0.08), residues: 8122 helix: -2.08 (0.06), residues: 4211 sheet: -1.89 (0.23), residues: 369 loop : -1.89 (0.09), residues: 3542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.004 TRP 1 371 HIS 0.019 0.002 HIS Z 55 PHE 0.051 0.003 PHE 4 171 TYR 0.071 0.003 TYR 9 40 ARG 0.018 0.001 ARG Y 165 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2012 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 2005 time to evaluate : 5.815 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 2 114 ASP cc_start: 0.8481 (m-30) cc_final: 0.8245 (m-30) REVERT: 3 74 MET cc_start: 0.8555 (mmm) cc_final: 0.8246 (mmt) REVERT: 3 254 MET cc_start: 0.8669 (ttp) cc_final: 0.8453 (ttp) REVERT: 3 337 ARG cc_start: 0.7759 (mmt-90) cc_final: 0.7180 (mmm160) REVERT: 3 403 ASP cc_start: 0.8644 (t0) cc_final: 0.8243 (t0) REVERT: 3 424 ASP cc_start: 0.7408 (p0) cc_final: 0.6754 (p0) REVERT: 3 640 ASN cc_start: 0.8173 (t0) cc_final: 0.7933 (t0) REVERT: 4 8 VAL cc_start: 0.8879 (t) cc_final: 0.8628 (m) REVERT: 4 9 GLU cc_start: 0.8886 (tt0) cc_final: 0.8551 (mp0) REVERT: 4 93 TYR cc_start: 0.8688 (m-10) cc_final: 0.8417 (m-80) REVERT: 4 259 MET cc_start: 0.9241 (mmm) cc_final: 0.8999 (mmm) REVERT: 6 70 ASP cc_start: 0.9113 (t70) cc_final: 0.8821 (t0) REVERT: 6 162 GLN cc_start: 0.8895 (tt0) cc_final: 0.8191 (mm110) REVERT: 9 78 ILE cc_start: 0.9389 (OUTLIER) cc_final: 0.8991 (pp) REVERT: A 18 VAL cc_start: 0.8357 (t) cc_final: 0.8027 (m) REVERT: A 26 GLN cc_start: 0.7465 (tp40) cc_final: 0.7204 (tp40) REVERT: A 32 GLU cc_start: 0.7838 (tp30) cc_final: 0.6874 (mt-10) REVERT: A 44 MET cc_start: 0.8270 (tmt) cc_final: 0.7604 (tmt) REVERT: A 83 ASN cc_start: 0.8336 (t0) cc_final: 0.8029 (t0) REVERT: A 98 LEU cc_start: 0.8541 (tt) cc_final: 0.8284 (tp) REVERT: A 101 SER cc_start: 0.9128 (t) cc_final: 0.8843 (p) REVERT: H 62 ARG cc_start: 0.7830 (ptt90) cc_final: 0.7171 (ptt180) REVERT: H 91 MET cc_start: 0.8284 (mtt) cc_final: 0.8071 (mtt) REVERT: H 105 MET cc_start: 0.8758 (mmm) cc_final: 0.8313 (mmt) REVERT: H 234 MET cc_start: 0.8985 (tpp) cc_final: 0.8572 (tpt) REVERT: H 250 TYR cc_start: 0.8127 (m-80) cc_final: 0.7911 (m-80) REVERT: H 251 MET cc_start: 0.8422 (mmm) cc_final: 0.8105 (mtm) REVERT: J 1 MET cc_start: 0.5722 (tpt) cc_final: 0.5496 (mmt) REVERT: J 101 PHE cc_start: 0.7921 (m-80) cc_final: 0.7561 (m-80) REVERT: J 103 MET cc_start: 0.8304 (ptp) cc_final: 0.8072 (ptp) REVERT: J 149 TYR cc_start: 0.8523 (m-10) cc_final: 0.8312 (m-80) REVERT: J 168 ILE cc_start: 0.9011 (mt) cc_final: 0.8790 (pt) REVERT: K 22 TYR cc_start: 0.8807 (m-80) cc_final: 0.8555 (m-10) REVERT: K 91 GLN cc_start: 0.8366 (pm20) cc_final: 0.7895 (pm20) REVERT: L 22 ILE cc_start: 0.8489 (tp) cc_final: 0.8281 (tt) REVERT: L 74 LEU cc_start: 0.8739 (tt) cc_final: 0.8517 (tp) REVERT: L 366 MET cc_start: 0.8993 (mtp) cc_final: 0.8755 (mtm) REVERT: L 371 THR cc_start: 0.8035 (m) cc_final: 0.7751 (m) REVERT: L 540 MET cc_start: 0.7783 (mtm) cc_final: 0.6885 (ptm) REVERT: L 572 LYS cc_start: 0.7895 (tptt) cc_final: 0.7695 (tmtt) REVERT: L 588 PHE cc_start: 0.8824 (m-80) cc_final: 0.8486 (m-10) REVERT: M 141 GLU cc_start: 0.8879 (mp0) cc_final: 0.8602 (mp0) REVERT: M 184 GLN cc_start: 0.8720 (mm110) cc_final: 0.8373 (mm110) REVERT: M 304 GLN cc_start: 0.8777 (pt0) cc_final: 0.8572 (pt0) REVERT: M 340 ARG cc_start: 0.8879 (mtm-85) cc_final: 0.8543 (mtm110) REVERT: M 425 ASN cc_start: 0.8939 (p0) cc_final: 0.8667 (p0) REVERT: N 10 LEU cc_start: 0.9097 (mt) cc_final: 0.8701 (mm) REVERT: N 11 MET cc_start: 0.7900 (mmp) cc_final: 0.7157 (tmm) REVERT: N 14 MET cc_start: 0.8541 (mtp) cc_final: 0.7730 (mmt) REVERT: N 104 MET cc_start: 0.8905 (mtp) cc_final: 0.8627 (mtt) REVERT: N 225 THR cc_start: 0.8689 (p) cc_final: 0.8328 (m) REVERT: N 276 ILE cc_start: 0.8659 (mm) cc_final: 0.8274 (mm) REVERT: V 16 GLU cc_start: 0.6438 (tt0) cc_final: 0.6191 (mt-10) REVERT: V 35 VAL cc_start: 0.8475 (t) cc_final: 0.8260 (m) REVERT: V 46 THR cc_start: 0.7740 (p) cc_final: 0.7490 (p) REVERT: V 47 SER cc_start: 0.8145 (t) cc_final: 0.7942 (p) REVERT: V 50 GLU cc_start: 0.7479 (tp30) cc_final: 0.6894 (tt0) REVERT: V 103 ARG cc_start: 0.7470 (mmm160) cc_final: 0.7210 (mmm160) REVERT: V 119 LEU cc_start: 0.8140 (mt) cc_final: 0.7838 (tp) REVERT: V 139 LYS cc_start: 0.7569 (ptmm) cc_final: 0.6813 (ptpp) REVERT: W 23 LYS cc_start: 0.9007 (mtpt) cc_final: 0.8793 (tptt) REVERT: W 47 ILE cc_start: 0.8045 (mt) cc_final: 0.7828 (mm) REVERT: W 95 GLN cc_start: 0.8425 (tt0) cc_final: 0.8085 (tt0) REVERT: W 102 GLU cc_start: 0.8666 (mm-30) cc_final: 0.8270 (mt-10) REVERT: X 21 LEU cc_start: 0.8755 (mt) cc_final: 0.8531 (mt) REVERT: X 37 MET cc_start: 0.6562 (mtt) cc_final: 0.5670 (tpt) REVERT: X 75 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7581 (mm-30) REVERT: X 78 ASP cc_start: 0.7096 (m-30) cc_final: 0.6836 (m-30) REVERT: X 87 TYR cc_start: 0.6668 (m-80) cc_final: 0.6411 (m-80) REVERT: Y 13 LYS cc_start: 0.7916 (mttm) cc_final: 0.7713 (mttm) REVERT: Y 87 CYS cc_start: 0.8457 (m) cc_final: 0.8224 (m) REVERT: Y 133 ASP cc_start: 0.7359 (m-30) cc_final: 0.6848 (t70) REVERT: Z 42 ARG cc_start: 0.7079 (mtp-110) cc_final: 0.6801 (ttp-110) REVERT: Z 72 ASP cc_start: 0.8304 (p0) cc_final: 0.7805 (p0) REVERT: Z 76 CYS cc_start: 0.8365 (m) cc_final: 0.8094 (m) REVERT: Z 77 HIS cc_start: 0.8314 (m-70) cc_final: 0.7951 (m-70) REVERT: Z 94 ASP cc_start: 0.8458 (m-30) cc_final: 0.8166 (m-30) REVERT: Z 115 ARG cc_start: 0.8352 (ptp-110) cc_final: 0.8040 (ptp90) REVERT: Z 116 GLU cc_start: 0.8632 (mm-30) cc_final: 0.8417 (mm-30) REVERT: Z 121 ARG cc_start: 0.8786 (ttm110) cc_final: 0.7700 (tpp-160) REVERT: Z 126 LYS cc_start: 0.7588 (ttpm) cc_final: 0.7249 (mmtm) REVERT: Z 129 GLN cc_start: 0.8188 (tm-30) cc_final: 0.7986 (tm-30) REVERT: b 74 ASN cc_start: 0.8851 (t0) cc_final: 0.8538 (t0) REVERT: b 78 GLU cc_start: 0.8014 (mm-30) cc_final: 0.7419 (mp0) REVERT: b 80 LYS cc_start: 0.7390 (ttpp) cc_final: 0.6863 (ttmt) REVERT: b 92 ARG cc_start: 0.8344 (ttm110) cc_final: 0.8133 (ttm-80) REVERT: d 98 GLU cc_start: 0.8092 (mm-30) cc_final: 0.7713 (mm-30) REVERT: d 180 ASN cc_start: 0.8342 (m-40) cc_final: 0.7978 (m-40) REVERT: d 185 ILE cc_start: 0.8699 (OUTLIER) cc_final: 0.8395 (mp) REVERT: d 224 ARG cc_start: 0.8394 (mtp85) cc_final: 0.7780 (mmt180) REVERT: d 268 ARG cc_start: 0.6291 (ppp-140) cc_final: 0.5905 (ttp-110) REVERT: d 325 ARG cc_start: 0.6680 (ptt180) cc_final: 0.6051 (tpt170) REVERT: e 74 LYS cc_start: 0.8450 (mttp) cc_final: 0.7931 (ttpt) REVERT: f 61 GLU cc_start: 0.7469 (tp30) cc_final: 0.7113 (tp30) REVERT: g 22 ARG cc_start: 0.7801 (mmm160) cc_final: 0.7445 (ptp-110) REVERT: g 28 LYS cc_start: 0.8722 (mttm) cc_final: 0.8496 (mtmt) REVERT: g 67 LYS cc_start: 0.8508 (mttt) cc_final: 0.8252 (mtpp) REVERT: h 63 MET cc_start: 0.8933 (mmm) cc_final: 0.8599 (mmt) REVERT: h 109 GLU cc_start: 0.8559 (tt0) cc_final: 0.8319 (tt0) REVERT: i 21 ARG cc_start: 0.7193 (ttm-80) cc_final: 0.6880 (ttm110) REVERT: i 85 GLU cc_start: 0.8520 (pm20) cc_final: 0.8256 (pm20) REVERT: i 114 LYS cc_start: 0.8882 (mtmt) cc_final: 0.8678 (mttm) REVERT: i 133 LYS cc_start: 0.8034 (mptm) cc_final: 0.7702 (mtpt) REVERT: j 46 ASP cc_start: 0.8096 (m-30) cc_final: 0.7787 (m-30) REVERT: k 16 LYS cc_start: 0.7787 (mttt) cc_final: 0.7333 (tttt) REVERT: k 76 ASN cc_start: 0.8272 (t0) cc_final: 0.8066 (t0) REVERT: k 85 ASP cc_start: 0.8177 (t0) cc_final: 0.7905 (t0) REVERT: k 185 LYS cc_start: 0.8286 (mtmp) cc_final: 0.7973 (tmtt) REVERT: k 192 MET cc_start: 0.8591 (mtm) cc_final: 0.8229 (mpp) REVERT: k 214 MET cc_start: 0.7526 (mmm) cc_final: 0.7322 (mmt) REVERT: l 4 ASP cc_start: 0.8578 (t0) cc_final: 0.8210 (t70) REVERT: l 53 LYS cc_start: 0.8625 (pttm) cc_final: 0.8268 (tttt) REVERT: l 60 GLU cc_start: 0.8792 (mt-10) cc_final: 0.8523 (mm-30) REVERT: l 64 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8871 (tp30) REVERT: m 37 TYR cc_start: 0.7966 (m-10) cc_final: 0.7259 (m-80) REVERT: m 81 LYS cc_start: 0.7848 (mtpp) cc_final: 0.7510 (mtpp) REVERT: m 82 ARG cc_start: 0.7413 (mpp80) cc_final: 0.6974 (mmp-170) REVERT: n 29 GLU cc_start: 0.7413 (tp30) cc_final: 0.7145 (tt0) REVERT: n 48 GLU cc_start: 0.8284 (mm-30) cc_final: 0.8014 (mm-30) REVERT: n 70 PHE cc_start: 0.8186 (t80) cc_final: 0.7933 (t80) REVERT: n 71 LYS cc_start: 0.7665 (ttmt) cc_final: 0.6430 (tppt) REVERT: n 72 TRP cc_start: 0.7031 (m100) cc_final: 0.5927 (m-10) REVERT: n 85 TYR cc_start: 0.5927 (t80) cc_final: 0.5680 (t80) REVERT: o 45 ASP cc_start: 0.9110 (t70) cc_final: 0.8745 (t0) REVERT: o 80 ASP cc_start: 0.8361 (m-30) cc_final: 0.8079 (m-30) REVERT: o 95 LYS cc_start: 0.8781 (ttpp) cc_final: 0.8290 (mmtm) REVERT: o 107 LYS cc_start: 0.7655 (mtpt) cc_final: 0.7142 (mmtm) REVERT: o 110 ARG cc_start: 0.7442 (ptm-80) cc_final: 0.7159 (ptt90) REVERT: p 6 GLU cc_start: 0.7589 (mt-10) cc_final: 0.7331 (pt0) REVERT: p 78 ASN cc_start: 0.7827 (m-40) cc_final: 0.7350 (m110) REVERT: p 105 LYS cc_start: 0.7447 (tptt) cc_final: 0.6777 (tptp) REVERT: p 106 THR cc_start: 0.8599 (m) cc_final: 0.7930 (p) REVERT: p 109 ASP cc_start: 0.8092 (m-30) cc_final: 0.7884 (m-30) REVERT: q 6 LYS cc_start: 0.8003 (tptm) cc_final: 0.7762 (tptt) REVERT: q 54 ARG cc_start: 0.8531 (mtt180) cc_final: 0.8231 (mtt180) REVERT: q 81 ARG cc_start: 0.8080 (tpt90) cc_final: 0.7602 (tpp80) REVERT: q 108 SER cc_start: 0.8498 (t) cc_final: 0.7855 (p) REVERT: q 130 GLU cc_start: 0.8235 (tm-30) cc_final: 0.8029 (mm-30) REVERT: r 12 GLN cc_start: 0.8620 (tt0) cc_final: 0.8419 (pt0) REVERT: r 75 LEU cc_start: 0.8561 (tm) cc_final: 0.8337 (tt) REVERT: r 120 LYS cc_start: 0.6799 (ttpp) cc_final: 0.6456 (mttt) REVERT: s 27 ASP cc_start: 0.7071 (m-30) cc_final: 0.6379 (t0) REVERT: s 38 MET cc_start: 0.7858 (tpt) cc_final: 0.7489 (tpt) REVERT: s 111 LYS cc_start: 0.7866 (ttmp) cc_final: 0.7553 (tttt) REVERT: t 13 GLN cc_start: 0.8220 (mt0) cc_final: 0.7954 (mt0) REVERT: t 39 PHE cc_start: 0.7467 (m-80) cc_final: 0.7250 (m-80) REVERT: t 56 MET cc_start: 0.7655 (mmm) cc_final: 0.7335 (ptm) REVERT: t 126 LYS cc_start: 0.8407 (ttpp) cc_final: 0.8119 (tttm) REVERT: u 8 GLU cc_start: 0.7531 (tp30) cc_final: 0.7242 (pt0) REVERT: u 39 ARG cc_start: 0.7234 (mmp-170) cc_final: 0.6975 (mmm160) REVERT: u 60 THR cc_start: 0.7814 (p) cc_final: 0.6895 (t) REVERT: u 66 ILE cc_start: 0.6259 (mm) cc_final: 0.5811 (mm) REVERT: v 49 LYS cc_start: 0.8626 (tttp) cc_final: 0.8262 (ttpt) REVERT: v 57 GLU cc_start: 0.7615 (mt-10) cc_final: 0.7113 (tm-30) REVERT: v 90 ASP cc_start: 0.7830 (t0) cc_final: 0.7615 (t0) REVERT: v 92 SER cc_start: 0.8004 (p) cc_final: 0.7318 (p) REVERT: v 113 LEU cc_start: 0.7887 (mt) cc_final: 0.7370 (tt) REVERT: v 115 MET cc_start: 0.7791 (mmm) cc_final: 0.7544 (mmp) REVERT: v 149 GLU cc_start: 0.7525 (tt0) cc_final: 0.7321 (tm-30) REVERT: w 25 ARG cc_start: 0.6321 (tpm170) cc_final: 0.6065 (tpm170) REVERT: w 36 ASN cc_start: 0.8510 (t0) cc_final: 0.8240 (t0) REVERT: w 56 TRP cc_start: 0.8421 (t60) cc_final: 0.7792 (t60) REVERT: w 70 LEU cc_start: 0.8137 (mp) cc_final: 0.7830 (mm) REVERT: w 74 SER cc_start: 0.9041 (m) cc_final: 0.8749 (m) REVERT: w 85 MET cc_start: 0.8135 (mtt) cc_final: 0.7833 (mmm) REVERT: w 119 GLN cc_start: 0.7988 (mm110) cc_final: 0.7609 (mt0) REVERT: x 3 TYR cc_start: 0.7983 (m-80) cc_final: 0.7752 (m-80) REVERT: x 5 GLN cc_start: 0.7217 (mt0) cc_final: 0.6958 (mt0) REVERT: x 37 GLU cc_start: 0.8479 (tt0) cc_final: 0.7995 (tp30) REVERT: x 43 LYS cc_start: 0.7236 (mttt) cc_final: 0.7033 (mttm) REVERT: y 28 ARG cc_start: 0.7407 (mmm-85) cc_final: 0.6908 (mtp180) REVERT: y 31 ASP cc_start: 0.8243 (m-30) cc_final: 0.8022 (m-30) REVERT: y 33 LYS cc_start: 0.8350 (mtmm) cc_final: 0.7779 (mmtp) outliers start: 7 outliers final: 2 residues processed: 2011 average time/residue: 0.7806 time to fit residues: 2583.9762 Evaluate side-chains 1256 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1252 time to evaluate : 5.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 6 residue 54 CYS Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain d residue 185 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 802 random chunks: chunk 677 optimal weight: 9.9990 chunk 607 optimal weight: 5.9990 chunk 337 optimal weight: 5.9990 chunk 207 optimal weight: 5.9990 chunk 410 optimal weight: 5.9990 chunk 324 optimal weight: 8.9990 chunk 628 optimal weight: 20.0000 chunk 243 optimal weight: 8.9990 chunk 382 optimal weight: 10.0000 chunk 467 optimal weight: 20.0000 chunk 728 optimal weight: 0.0570 overall best weight: 4.8106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 148 ASN 1 250 ASN 1 373 ASN 2 99 HIS 2 101 GLN ** 2 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 179 ASN ** 3 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 401 HIS 3 444 GLN ** 3 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 98 GLN ** 4 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 252 ASN 5 87 GLN 5 95 ASN 5 160 HIS 5 211 GLN 9 65 HIS ** A 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 171 GLN H 235 ASN H 287 HIS ** H 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 25 HIS ** K 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 210 ASN L 348 HIS L 446 ASN M 26 ASN M 82 HIS M 169 ASN M 279 GLN N 144 GLN ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 103 GLN ** Z 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 55 ASN ** b 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 37 HIS d 87 HIS d 184 ASN d 216 ASN d 288 HIS e 72 GLN f 49 GLN f 70 GLN g 25 ASN g 125 HIS ** k 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 141 GLN k 180 GLN l 6 GLN m 45 ASN o 61 GLN p 49 GLN ** r 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 50 HIS u 58 GLN v 87 ASN v 155 HIS y 13 HIS z 31 ASN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8200 moved from start: 0.1828 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.264 69654 Z= 0.568 Angle : 1.573 50.855 94166 Z= 1.014 Chirality : 0.310 6.492 10192 Planarity : 0.005 0.059 11749 Dihedral : 12.597 170.225 10576 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 10.65 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.29 % Favored : 96.70 % Rotamer: Outliers : 1.59 % Allowed : 7.73 % Favored : 90.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.30 (0.09), residues: 8122 helix: -0.38 (0.07), residues: 4250 sheet: -1.49 (0.23), residues: 392 loop : -1.28 (0.10), residues: 3480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP 1 371 HIS 0.012 0.001 HIS t 50 PHE 0.037 0.002 PHE N 292 TYR 0.034 0.002 TYR M 406 ARG 0.006 0.001 ARG L 456 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1441 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1327 time to evaluate : 6.361 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 16 LYS cc_start: 0.6991 (OUTLIER) cc_final: 0.6640 (mttp) REVERT: 1 105 CYS cc_start: 0.8519 (p) cc_final: 0.8190 (p) REVERT: 1 337 MET cc_start: 0.8759 (mtm) cc_final: 0.8536 (mtp) REVERT: 3 254 MET cc_start: 0.8735 (ttp) cc_final: 0.8506 (ttp) REVERT: 3 337 ARG cc_start: 0.7846 (mmt-90) cc_final: 0.7245 (mmm160) REVERT: 3 403 ASP cc_start: 0.8690 (t0) cc_final: 0.8289 (t0) REVERT: 3 512 GLU cc_start: 0.7571 (pm20) cc_final: 0.7310 (tm-30) REVERT: 4 9 GLU cc_start: 0.8898 (tt0) cc_final: 0.8549 (mp0) REVERT: 4 93 TYR cc_start: 0.8848 (m-10) cc_final: 0.8630 (m-80) REVERT: 4 213 GLU cc_start: 0.9157 (mm-30) cc_final: 0.8927 (mm-30) REVERT: 6 70 ASP cc_start: 0.9137 (t70) cc_final: 0.8890 (t0) REVERT: 9 78 ILE cc_start: 0.9279 (OUTLIER) cc_final: 0.9043 (pp) REVERT: A 26 GLN cc_start: 0.7424 (tp40) cc_final: 0.7172 (tp40) REVERT: A 32 GLU cc_start: 0.7851 (tp30) cc_final: 0.7131 (mt-10) REVERT: A 83 ASN cc_start: 0.8338 (t0) cc_final: 0.8017 (t0) REVERT: H 62 ARG cc_start: 0.7880 (ptt90) cc_final: 0.7184 (ptt180) REVERT: H 91 MET cc_start: 0.8645 (mtt) cc_final: 0.8413 (mtt) REVERT: H 140 ILE cc_start: 0.8942 (pt) cc_final: 0.8643 (mt) REVERT: H 143 GLU cc_start: 0.8051 (mm-30) cc_final: 0.7803 (mt-10) REVERT: H 234 MET cc_start: 0.9035 (tpp) cc_final: 0.8811 (tpp) REVERT: H 251 MET cc_start: 0.8411 (mmm) cc_final: 0.8045 (mtm) REVERT: J 64 MET cc_start: 0.8680 (mmp) cc_final: 0.8478 (mmm) REVERT: J 101 PHE cc_start: 0.7871 (m-80) cc_final: 0.7407 (m-80) REVERT: J 168 ILE cc_start: 0.8976 (mt) cc_final: 0.8723 (pt) REVERT: K 22 TYR cc_start: 0.8787 (m-80) cc_final: 0.8541 (m-10) REVERT: K 25 HIS cc_start: 0.7358 (OUTLIER) cc_final: 0.7095 (t-90) REVERT: K 37 MET cc_start: 0.9375 (OUTLIER) cc_final: 0.9145 (tpp) REVERT: K 91 GLN cc_start: 0.8321 (pm20) cc_final: 0.7902 (pm20) REVERT: L 17 MET cc_start: 0.7996 (mtp) cc_final: 0.7741 (mtp) REVERT: L 22 ILE cc_start: 0.8436 (tp) cc_final: 0.8225 (tt) REVERT: L 29 PHE cc_start: 0.6275 (OUTLIER) cc_final: 0.4847 (t80) REVERT: L 48 MET cc_start: 0.8641 (mmm) cc_final: 0.8401 (mmt) REVERT: L 60 GLU cc_start: 0.8376 (mt-10) cc_final: 0.8128 (mt-10) REVERT: L 74 LEU cc_start: 0.8735 (tt) cc_final: 0.8528 (tp) REVERT: L 208 ASP cc_start: 0.7442 (t0) cc_final: 0.7150 (t0) REVERT: L 366 MET cc_start: 0.9081 (mtp) cc_final: 0.8823 (mtm) REVERT: L 371 THR cc_start: 0.8042 (m) cc_final: 0.7761 (m) REVERT: L 510 TYR cc_start: 0.6974 (m-10) cc_final: 0.6728 (m-10) REVERT: L 540 MET cc_start: 0.7833 (mtm) cc_final: 0.7011 (ptm) REVERT: L 572 LYS cc_start: 0.7972 (tptt) cc_final: 0.7766 (tmtt) REVERT: L 596 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.8017 (mm) REVERT: M 98 MET cc_start: 0.8975 (mmp) cc_final: 0.8717 (mmp) REVERT: M 241 TYR cc_start: 0.8495 (t80) cc_final: 0.8257 (t80) REVERT: M 340 ARG cc_start: 0.8823 (mtm-85) cc_final: 0.8493 (mtm110) REVERT: M 425 ASN cc_start: 0.8964 (p0) cc_final: 0.8675 (p0) REVERT: N 10 LEU cc_start: 0.9105 (mt) cc_final: 0.8793 (mm) REVERT: N 11 MET cc_start: 0.7942 (mmp) cc_final: 0.7161 (tmm) REVERT: N 14 MET cc_start: 0.8480 (mtp) cc_final: 0.7824 (mmt) REVERT: N 225 THR cc_start: 0.8728 (p) cc_final: 0.8366 (m) REVERT: N 276 ILE cc_start: 0.8694 (mm) cc_final: 0.8350 (mm) REVERT: V 16 GLU cc_start: 0.6359 (tt0) cc_final: 0.5983 (mt-10) REVERT: V 35 VAL cc_start: 0.8402 (t) cc_final: 0.8170 (m) REVERT: V 47 SER cc_start: 0.8039 (t) cc_final: 0.7829 (p) REVERT: V 103 ARG cc_start: 0.7279 (mmm160) cc_final: 0.7030 (mmm160) REVERT: V 119 LEU cc_start: 0.8101 (mt) cc_final: 0.7783 (tp) REVERT: V 139 LYS cc_start: 0.7717 (ptmm) cc_final: 0.6916 (ptpp) REVERT: W 102 GLU cc_start: 0.8667 (mm-30) cc_final: 0.8294 (mt-10) REVERT: X 21 LEU cc_start: 0.8743 (mt) cc_final: 0.8543 (mt) REVERT: X 37 MET cc_start: 0.6918 (mtt) cc_final: 0.6063 (tpt) REVERT: X 75 GLU cc_start: 0.7844 (mt-10) cc_final: 0.7596 (mm-30) REVERT: X 87 TYR cc_start: 0.6445 (m-80) cc_final: 0.6046 (m-10) REVERT: Y 87 CYS cc_start: 0.8365 (m) cc_final: 0.8140 (m) REVERT: Y 89 ASP cc_start: 0.8936 (t70) cc_final: 0.8670 (t70) REVERT: Y 133 ASP cc_start: 0.7212 (m-30) cc_final: 0.6784 (t70) REVERT: Y 171 MET cc_start: 0.6583 (mtp) cc_final: 0.6338 (mtm) REVERT: Z 42 ARG cc_start: 0.7277 (mtp-110) cc_final: 0.7037 (ttp-110) REVERT: Z 72 ASP cc_start: 0.8320 (p0) cc_final: 0.8090 (p0) REVERT: Z 76 CYS cc_start: 0.8442 (m) cc_final: 0.8151 (m) REVERT: Z 77 HIS cc_start: 0.8197 (m-70) cc_final: 0.7852 (m-70) REVERT: Z 94 ASP cc_start: 0.8279 (m-30) cc_final: 0.8025 (m-30) REVERT: Z 116 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8356 (mm-30) REVERT: Z 121 ARG cc_start: 0.8774 (ttm110) cc_final: 0.7737 (tpp-160) REVERT: Z 129 GLN cc_start: 0.8030 (tm-30) cc_final: 0.7808 (tt0) REVERT: b 76 ASP cc_start: 0.8816 (m-30) cc_final: 0.8561 (m-30) REVERT: b 78 GLU cc_start: 0.8034 (mm-30) cc_final: 0.7408 (mp0) REVERT: d 140 LYS cc_start: 0.8252 (mtmm) cc_final: 0.7890 (tttm) REVERT: d 224 ARG cc_start: 0.8466 (mtp85) cc_final: 0.8038 (mmt180) REVERT: d 268 ARG cc_start: 0.6222 (ppp-140) cc_final: 0.5624 (ttp-110) REVERT: d 313 LYS cc_start: 0.8771 (mmtt) cc_final: 0.8320 (mptt) REVERT: d 325 ARG cc_start: 0.6615 (ptt180) cc_final: 0.6124 (tpt170) REVERT: e 74 LYS cc_start: 0.8486 (mttp) cc_final: 0.7986 (ttpt) REVERT: g 22 ARG cc_start: 0.7853 (mmm160) cc_final: 0.7523 (ptp-110) REVERT: g 54 SER cc_start: 0.8751 (p) cc_final: 0.8542 (t) REVERT: g 67 LYS cc_start: 0.8587 (mttt) cc_final: 0.8343 (mtpp) REVERT: h 109 GLU cc_start: 0.8514 (tt0) cc_final: 0.8255 (tt0) REVERT: i 21 ARG cc_start: 0.7197 (ttm-80) cc_final: 0.6978 (ttm110) REVERT: i 68 MET cc_start: 0.8816 (ttt) cc_final: 0.8376 (ttt) REVERT: i 133 LYS cc_start: 0.8195 (mptm) cc_final: 0.7744 (mtpt) REVERT: j 22 TYR cc_start: 0.7695 (t80) cc_final: 0.7492 (t80) REVERT: j 46 ASP cc_start: 0.7999 (m-30) cc_final: 0.7764 (m-30) REVERT: k 16 LYS cc_start: 0.7727 (mttt) cc_final: 0.7308 (tttt) REVERT: k 85 ASP cc_start: 0.8339 (t0) cc_final: 0.8133 (t0) REVERT: k 185 LYS cc_start: 0.8366 (mtmp) cc_final: 0.8029 (tmtt) REVERT: k 192 MET cc_start: 0.8566 (mtm) cc_final: 0.8188 (mpp) REVERT: l 53 LYS cc_start: 0.8647 (pttm) cc_final: 0.8263 (tptt) REVERT: l 60 GLU cc_start: 0.8740 (mt-10) cc_final: 0.8413 (mm-30) REVERT: l 63 ARG cc_start: 0.8616 (ttp-170) cc_final: 0.8339 (ttp-170) REVERT: m 78 GLU cc_start: 0.8243 (mp0) cc_final: 0.7928 (mp0) REVERT: m 81 LYS cc_start: 0.7813 (mtpp) cc_final: 0.7514 (mtpp) REVERT: m 82 ARG cc_start: 0.7333 (mpp80) cc_final: 0.6936 (mmp-170) REVERT: n 38 ARG cc_start: 0.7403 (ttp-110) cc_final: 0.7141 (ptp90) REVERT: n 70 PHE cc_start: 0.8157 (t80) cc_final: 0.7922 (t80) REVERT: n 71 LYS cc_start: 0.7671 (ttmt) cc_final: 0.6468 (tppt) REVERT: n 72 TRP cc_start: 0.7020 (m100) cc_final: 0.5985 (m-10) REVERT: n 85 TYR cc_start: 0.5906 (t80) cc_final: 0.5640 (t80) REVERT: o 45 ASP cc_start: 0.9082 (t70) cc_final: 0.8781 (t0) REVERT: o 107 LYS cc_start: 0.7937 (mtpt) cc_final: 0.7095 (mmtm) REVERT: o 111 GLU cc_start: 0.8670 (pm20) cc_final: 0.8390 (pm20) REVERT: p 6 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7348 (pt0) REVERT: p 105 LYS cc_start: 0.7479 (tptt) cc_final: 0.6901 (tptt) REVERT: p 106 THR cc_start: 0.8444 (m) cc_final: 0.8050 (p) REVERT: p 109 ASP cc_start: 0.7949 (m-30) cc_final: 0.7646 (m-30) REVERT: q 6 LYS cc_start: 0.8040 (tptm) cc_final: 0.7836 (tptt) REVERT: q 8 ASP cc_start: 0.8833 (t0) cc_final: 0.8631 (t70) REVERT: q 37 VAL cc_start: 0.7939 (p) cc_final: 0.7609 (m) REVERT: q 71 MET cc_start: 0.8774 (mtp) cc_final: 0.8572 (mtp) REVERT: q 108 SER cc_start: 0.8377 (t) cc_final: 0.7582 (p) REVERT: q 130 GLU cc_start: 0.8227 (tm-30) cc_final: 0.7899 (mm-30) REVERT: r 9 LEU cc_start: 0.8574 (mt) cc_final: 0.8307 (mt) REVERT: r 75 LEU cc_start: 0.8466 (OUTLIER) cc_final: 0.8264 (tt) REVERT: s 27 ASP cc_start: 0.7094 (m-30) cc_final: 0.6406 (t0) REVERT: s 111 LYS cc_start: 0.7834 (ttmp) cc_final: 0.7530 (tttt) REVERT: t 39 PHE cc_start: 0.7447 (m-80) cc_final: 0.7078 (m-80) REVERT: t 50 HIS cc_start: 0.6773 (m90) cc_final: 0.6195 (m90) REVERT: t 67 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7822 (tp30) REVERT: t 141 GLU cc_start: 0.6649 (pt0) cc_final: 0.6260 (pp20) REVERT: u 8 GLU cc_start: 0.7790 (tp30) cc_final: 0.7262 (pt0) REVERT: u 24 GLN cc_start: 0.8403 (OUTLIER) cc_final: 0.7930 (mp10) REVERT: u 39 ARG cc_start: 0.7250 (mmp-170) cc_final: 0.6938 (mmm160) REVERT: u 60 THR cc_start: 0.7389 (p) cc_final: 0.7130 (t) REVERT: u 62 GLU cc_start: 0.7579 (mp0) cc_final: 0.7025 (tm-30) REVERT: v 49 LYS cc_start: 0.8614 (tttp) cc_final: 0.8243 (ttpt) REVERT: v 57 GLU cc_start: 0.7663 (mt-10) cc_final: 0.7195 (tm-30) REVERT: v 90 ASP cc_start: 0.7675 (t0) cc_final: 0.7377 (t0) REVERT: v 92 SER cc_start: 0.7969 (p) cc_final: 0.7231 (p) REVERT: v 113 LEU cc_start: 0.7967 (mt) cc_final: 0.7305 (tt) REVERT: v 115 MET cc_start: 0.7798 (mmm) cc_final: 0.7131 (mmm) REVERT: v 141 GLU cc_start: 0.7845 (mp0) cc_final: 0.7633 (mp0) REVERT: v 149 GLU cc_start: 0.7491 (tt0) cc_final: 0.7245 (tm-30) REVERT: w 25 ARG cc_start: 0.6195 (tpm170) cc_final: 0.5984 (tpm170) REVERT: w 56 TRP cc_start: 0.8535 (t60) cc_final: 0.7819 (t60) REVERT: w 70 LEU cc_start: 0.8170 (mp) cc_final: 0.7854 (mm) REVERT: w 74 SER cc_start: 0.9067 (m) cc_final: 0.8775 (m) REVERT: w 85 MET cc_start: 0.8196 (mtt) cc_final: 0.7917 (mmm) REVERT: w 94 GLU cc_start: 0.7502 (mt-10) cc_final: 0.6900 (pt0) REVERT: w 119 GLN cc_start: 0.7990 (mm110) cc_final: 0.7720 (mt0) REVERT: x 3 TYR cc_start: 0.7968 (m-80) cc_final: 0.7726 (m-80) REVERT: x 5 GLN cc_start: 0.7282 (mt0) cc_final: 0.7057 (mt0) REVERT: x 37 GLU cc_start: 0.8387 (tt0) cc_final: 0.7927 (tp30) REVERT: x 43 LYS cc_start: 0.7246 (mttt) cc_final: 0.6967 (mttm) REVERT: y 28 ARG cc_start: 0.7421 (mmm-85) cc_final: 0.6967 (mtp180) REVERT: y 31 ASP cc_start: 0.8248 (m-30) cc_final: 0.8018 (m-30) REVERT: y 33 LYS cc_start: 0.8326 (mtmm) cc_final: 0.7799 (mmtp) REVERT: y 44 TYR cc_start: 0.9058 (m-80) cc_final: 0.8753 (m-80) REVERT: z 1 MET cc_start: 0.7831 (mmt) cc_final: 0.7587 (mmt) outliers start: 114 outliers final: 69 residues processed: 1396 average time/residue: 0.6624 time to fit residues: 1561.5462 Evaluate side-chains 1275 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 1197 time to evaluate : 5.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 16 LYS Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 1 residue 272 MET Chi-restraints excluded: chain 2 residue 71 GLU Chi-restraints excluded: chain 2 residue 127 LYS Chi-restraints excluded: chain 3 residue 17 SER Chi-restraints excluded: chain 3 residue 180 ASP Chi-restraints excluded: chain 3 residue 367 THR Chi-restraints excluded: chain 3 residue 476 LYS Chi-restraints excluded: chain 3 residue 525 LEU Chi-restraints excluded: chain 3 residue 636 VAL Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 220 LEU Chi-restraints excluded: chain 4 residue 226 GLU Chi-restraints excluded: chain 4 residue 410 MET Chi-restraints excluded: chain 4 residue 418 ILE Chi-restraints excluded: chain 5 residue 49 GLU Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 9 residue 11 SER Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 140 SER Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain H residue 259 PHE Chi-restraints excluded: chain J residue 10 SER Chi-restraints excluded: chain J residue 106 TYR Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain K residue 2 SER Chi-restraints excluded: chain K residue 25 HIS Chi-restraints excluded: chain K residue 37 MET Chi-restraints excluded: chain L residue 29 PHE Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 64 SER Chi-restraints excluded: chain L residue 73 THR Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 562 LEU Chi-restraints excluded: chain L residue 596 LEU Chi-restraints excluded: chain M residue 89 LEU Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 437 MET Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 144 GLN Chi-restraints excluded: chain N residue 152 ASP Chi-restraints excluded: chain N residue 235 ASN Chi-restraints excluded: chain V residue 3 THR Chi-restraints excluded: chain V residue 134 VAL Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain Y residue 132 THR Chi-restraints excluded: chain c residue 122 PHE Chi-restraints excluded: chain c residue 123 SER Chi-restraints excluded: chain d residue 139 ILE Chi-restraints excluded: chain d residue 195 SER Chi-restraints excluded: chain d residue 200 THR Chi-restraints excluded: chain d residue 240 ASP Chi-restraints excluded: chain d residue 328 SER Chi-restraints excluded: chain e residue 57 CYS Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain f residue 69 GLU Chi-restraints excluded: chain i residue 96 ASP Chi-restraints excluded: chain k residue 18 MET Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 263 VAL Chi-restraints excluded: chain k residue 267 LEU Chi-restraints excluded: chain o residue 20 SER Chi-restraints excluded: chain p residue 36 LEU Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain r residue 68 ILE Chi-restraints excluded: chain r residue 75 LEU Chi-restraints excluded: chain t residue 47 PHE Chi-restraints excluded: chain t residue 67 GLU Chi-restraints excluded: chain t residue 153 LEU Chi-restraints excluded: chain u residue 24 GLN Chi-restraints excluded: chain v residue 28 ASN Chi-restraints excluded: chain v residue 54 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 802 random chunks: chunk 404 optimal weight: 5.9990 chunk 226 optimal weight: 9.9990 chunk 606 optimal weight: 10.0000 chunk 495 optimal weight: 10.0000 chunk 200 optimal weight: 0.0370 chunk 729 optimal weight: 20.0000 chunk 788 optimal weight: 20.0000 chunk 649 optimal weight: 6.9990 chunk 723 optimal weight: 10.0000 chunk 248 optimal weight: 9.9990 chunk 585 optimal weight: 10.0000 overall best weight: 6.6066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 437 HIS ** 3 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 546 GLN ** 4 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 69 ASN H 235 ASN H 287 HIS ** H 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 25 HIS K 50 ASN L 170 GLN ** L 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 270 ASN L 570 GLN ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 103 GLN ** Z 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 32 GLN ** b 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 44 ASN e 72 GLN e 85 GLN f 70 GLN ** k 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 287 HIS ** r 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 13 GLN u 58 GLN v 66 HIS z 40 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8241 moved from start: 0.2266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.243 69654 Z= 0.584 Angle : 1.574 50.601 94166 Z= 1.015 Chirality : 0.310 6.413 10192 Planarity : 0.005 0.058 11749 Dihedral : 12.212 170.328 10573 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 11.27 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.79 % Favored : 96.20 % Rotamer: Outliers : 2.28 % Allowed : 9.11 % Favored : 88.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.60 (0.09), residues: 8122 helix: 0.22 (0.08), residues: 4293 sheet: -1.24 (0.24), residues: 391 loop : -0.99 (0.10), residues: 3438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP 1 371 HIS 0.017 0.001 HIS K 25 PHE 0.035 0.002 PHE N 292 TYR 0.029 0.002 TYR M 406 ARG 0.007 0.001 ARG q 81 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1392 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 1228 time to evaluate : 5.824 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 16 LYS cc_start: 0.7047 (OUTLIER) cc_final: 0.6680 (mttp) REVERT: 1 428 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7748 (tm-30) REVERT: 3 122 MET cc_start: 0.9166 (mmt) cc_final: 0.8910 (mmt) REVERT: 3 254 MET cc_start: 0.8748 (ttp) cc_final: 0.8468 (ttp) REVERT: 3 283 MET cc_start: 0.8846 (mtt) cc_final: 0.8487 (mtt) REVERT: 3 337 ARG cc_start: 0.7930 (mmt-90) cc_final: 0.7345 (mmm160) REVERT: 3 403 ASP cc_start: 0.8731 (t0) cc_final: 0.8340 (t0) REVERT: 3 640 ASN cc_start: 0.8120 (t0) cc_final: 0.7757 (t0) REVERT: 4 9 GLU cc_start: 0.8891 (tt0) cc_final: 0.8511 (mp0) REVERT: 4 72 MET cc_start: 0.8092 (mmm) cc_final: 0.7749 (mmt) REVERT: 4 107 ASP cc_start: 0.8685 (t0) cc_final: 0.8415 (t0) REVERT: 5 15 ASN cc_start: 0.7512 (t0) cc_final: 0.7079 (t0) REVERT: 6 62 MET cc_start: 0.8870 (ttp) cc_final: 0.8659 (ttp) REVERT: 6 70 ASP cc_start: 0.9124 (t70) cc_final: 0.8882 (t0) REVERT: 6 162 GLN cc_start: 0.8680 (tt0) cc_final: 0.8375 (mm110) REVERT: 9 78 ILE cc_start: 0.9300 (OUTLIER) cc_final: 0.9083 (pp) REVERT: A 26 GLN cc_start: 0.7469 (tp40) cc_final: 0.7206 (tp40) REVERT: A 32 GLU cc_start: 0.7869 (tp30) cc_final: 0.7140 (mt-10) REVERT: A 83 ASN cc_start: 0.8365 (t0) cc_final: 0.8068 (t0) REVERT: A 97 LEU cc_start: 0.8100 (OUTLIER) cc_final: 0.7895 (mm) REVERT: H 62 ARG cc_start: 0.7791 (ptt90) cc_final: 0.6994 (ptt180) REVERT: H 170 GLU cc_start: 0.8835 (tt0) cc_final: 0.8562 (tt0) REVERT: H 251 MET cc_start: 0.8365 (mmm) cc_final: 0.7970 (mtm) REVERT: J 64 MET cc_start: 0.8694 (mmp) cc_final: 0.8476 (mmp) REVERT: J 101 PHE cc_start: 0.7873 (m-80) cc_final: 0.7548 (m-80) REVERT: J 112 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7161 (tp30) REVERT: J 115 ILE cc_start: 0.8048 (OUTLIER) cc_final: 0.7801 (tp) REVERT: J 168 ILE cc_start: 0.9028 (mt) cc_final: 0.8791 (pt) REVERT: K 22 TYR cc_start: 0.8866 (m-80) cc_final: 0.8507 (m-10) REVERT: K 25 HIS cc_start: 0.7601 (OUTLIER) cc_final: 0.6773 (t-90) REVERT: K 37 MET cc_start: 0.9414 (OUTLIER) cc_final: 0.8987 (tpp) REVERT: K 91 GLN cc_start: 0.8545 (pm20) cc_final: 0.8153 (pm20) REVERT: L 17 MET cc_start: 0.7995 (mtp) cc_final: 0.7643 (mtp) REVERT: L 22 ILE cc_start: 0.8447 (tp) cc_final: 0.8221 (tt) REVERT: L 29 PHE cc_start: 0.6600 (OUTLIER) cc_final: 0.4906 (t80) REVERT: L 60 GLU cc_start: 0.8287 (mt-10) cc_final: 0.8033 (mt-10) REVERT: L 74 LEU cc_start: 0.8783 (tt) cc_final: 0.8559 (tp) REVERT: L 208 ASP cc_start: 0.7627 (t0) cc_final: 0.7255 (t0) REVERT: L 366 MET cc_start: 0.9162 (mtp) cc_final: 0.8875 (mtm) REVERT: L 371 THR cc_start: 0.8097 (m) cc_final: 0.7838 (m) REVERT: L 510 TYR cc_start: 0.6953 (m-10) cc_final: 0.6694 (m-10) REVERT: L 540 MET cc_start: 0.7836 (mtm) cc_final: 0.7049 (ptm) REVERT: M 425 ASN cc_start: 0.9003 (p0) cc_final: 0.8714 (p0) REVERT: N 10 LEU cc_start: 0.9118 (mt) cc_final: 0.8750 (mm) REVERT: N 11 MET cc_start: 0.7998 (mmp) cc_final: 0.7177 (tmm) REVERT: N 14 MET cc_start: 0.8519 (mtp) cc_final: 0.7842 (mmt) REVERT: N 225 THR cc_start: 0.8680 (p) cc_final: 0.8269 (m) REVERT: N 276 ILE cc_start: 0.8758 (mm) cc_final: 0.8401 (mm) REVERT: V 16 GLU cc_start: 0.6231 (tt0) cc_final: 0.5966 (mt-10) REVERT: V 103 ARG cc_start: 0.7263 (mmm160) cc_final: 0.7016 (mmm160) REVERT: V 119 LEU cc_start: 0.8068 (mt) cc_final: 0.7750 (tp) REVERT: V 134 VAL cc_start: 0.8326 (OUTLIER) cc_final: 0.7967 (t) REVERT: V 139 LYS cc_start: 0.7820 (ptmm) cc_final: 0.6993 (ptpp) REVERT: W 102 GLU cc_start: 0.8637 (mm-30) cc_final: 0.8320 (mt-10) REVERT: X 37 MET cc_start: 0.7106 (mtt) cc_final: 0.6235 (tpt) REVERT: X 87 TYR cc_start: 0.6315 (m-80) cc_final: 0.5987 (m-10) REVERT: X 88 GLU cc_start: 0.6265 (pm20) cc_final: 0.5898 (pm20) REVERT: Y 72 GLN cc_start: 0.8881 (mt0) cc_final: 0.8670 (mt0) REVERT: Y 87 CYS cc_start: 0.8355 (m) cc_final: 0.7997 (m) REVERT: Y 133 ASP cc_start: 0.7172 (m-30) cc_final: 0.6831 (t70) REVERT: Z 42 ARG cc_start: 0.7299 (mtp-110) cc_final: 0.7025 (ttp-110) REVERT: Z 72 ASP cc_start: 0.8382 (p0) cc_final: 0.8168 (p0) REVERT: Z 76 CYS cc_start: 0.8472 (m) cc_final: 0.8140 (m) REVERT: Z 77 HIS cc_start: 0.8235 (m-70) cc_final: 0.7902 (m-70) REVERT: Z 94 ASP cc_start: 0.8320 (m-30) cc_final: 0.8108 (m-30) REVERT: Z 116 GLU cc_start: 0.8519 (mm-30) cc_final: 0.8296 (mm-30) REVERT: Z 121 ARG cc_start: 0.8788 (ttm110) cc_final: 0.7778 (tpp-160) REVERT: Z 129 GLN cc_start: 0.8049 (tm-30) cc_final: 0.7808 (tt0) REVERT: b 22 ASP cc_start: 0.8348 (t0) cc_final: 0.8143 (t0) REVERT: b 78 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7386 (mp0) REVERT: d 140 LYS cc_start: 0.8280 (mtmm) cc_final: 0.7947 (ttpp) REVERT: d 224 ARG cc_start: 0.8511 (mtp85) cc_final: 0.8077 (mmt180) REVERT: d 268 ARG cc_start: 0.6322 (ppp-140) cc_final: 0.5717 (ttp-110) REVERT: d 325 ARG cc_start: 0.6663 (ptt180) cc_final: 0.5904 (tpt90) REVERT: d 327 LEU cc_start: 0.8727 (OUTLIER) cc_final: 0.8454 (tp) REVERT: e 74 LYS cc_start: 0.8488 (mttp) cc_final: 0.8019 (ttpt) REVERT: g 22 ARG cc_start: 0.7853 (mmm160) cc_final: 0.7488 (ptp-110) REVERT: g 54 SER cc_start: 0.8760 (p) cc_final: 0.8538 (t) REVERT: g 67 LYS cc_start: 0.8587 (mttt) cc_final: 0.8330 (mtpp) REVERT: h 109 GLU cc_start: 0.8501 (tt0) cc_final: 0.8241 (tt0) REVERT: i 21 ARG cc_start: 0.7240 (ttm-80) cc_final: 0.6999 (ttm110) REVERT: i 68 MET cc_start: 0.8933 (ttt) cc_final: 0.8426 (ttt) REVERT: i 133 LYS cc_start: 0.8109 (mptm) cc_final: 0.7856 (mtpt) REVERT: j 22 TYR cc_start: 0.7563 (t80) cc_final: 0.7362 (t80) REVERT: k 16 LYS cc_start: 0.7713 (mttt) cc_final: 0.7301 (tttt) REVERT: k 185 LYS cc_start: 0.8371 (mtmp) cc_final: 0.8036 (tmtt) REVERT: k 219 GLU cc_start: 0.6759 (mp0) cc_final: 0.6485 (mp0) REVERT: l 4 ASP cc_start: 0.8801 (t70) cc_final: 0.8481 (t70) REVERT: l 53 LYS cc_start: 0.8752 (pttm) cc_final: 0.8294 (tptt) REVERT: l 60 GLU cc_start: 0.8636 (mt-10) cc_final: 0.8341 (mm-30) REVERT: m 81 LYS cc_start: 0.7718 (mtpp) cc_final: 0.7498 (mtpp) REVERT: m 82 ARG cc_start: 0.7448 (mpp80) cc_final: 0.7207 (mmp-170) REVERT: n 28 LEU cc_start: 0.7444 (OUTLIER) cc_final: 0.7172 (mt) REVERT: n 71 LYS cc_start: 0.7721 (ttmt) cc_final: 0.6550 (tppt) REVERT: n 72 TRP cc_start: 0.7042 (m100) cc_final: 0.6003 (m-10) REVERT: n 85 TYR cc_start: 0.5773 (t80) cc_final: 0.5485 (t80) REVERT: o 45 ASP cc_start: 0.9107 (t70) cc_final: 0.8859 (t0) REVERT: o 80 ASP cc_start: 0.8243 (m-30) cc_final: 0.7957 (m-30) REVERT: o 107 LYS cc_start: 0.7894 (mtpt) cc_final: 0.6970 (mmtm) REVERT: p 6 GLU cc_start: 0.7729 (mt-10) cc_final: 0.7310 (pt0) REVERT: p 105 LYS cc_start: 0.7456 (tptt) cc_final: 0.6817 (tptt) REVERT: p 106 THR cc_start: 0.8518 (m) cc_final: 0.8052 (p) REVERT: p 109 ASP cc_start: 0.7996 (m-30) cc_final: 0.7689 (m-30) REVERT: q 6 LYS cc_start: 0.8218 (tptm) cc_final: 0.8014 (tptt) REVERT: q 8 ASP cc_start: 0.8913 (t0) cc_final: 0.8649 (t0) REVERT: q 108 SER cc_start: 0.8362 (t) cc_final: 0.7562 (p) REVERT: q 130 GLU cc_start: 0.8237 (tm-30) cc_final: 0.7933 (mm-30) REVERT: r 75 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8263 (tt) REVERT: s 27 ASP cc_start: 0.7083 (m-30) cc_final: 0.6556 (t0) REVERT: s 47 ASP cc_start: 0.7983 (t0) cc_final: 0.7603 (t0) REVERT: s 111 LYS cc_start: 0.7843 (ttmp) cc_final: 0.7550 (tttt) REVERT: u 8 GLU cc_start: 0.7849 (tp30) cc_final: 0.7355 (pt0) REVERT: u 39 ARG cc_start: 0.7054 (mmp-170) cc_final: 0.6643 (mmm160) REVERT: u 60 THR cc_start: 0.7193 (p) cc_final: 0.6946 (t) REVERT: v 57 GLU cc_start: 0.7617 (mt-10) cc_final: 0.7103 (tm-30) REVERT: v 90 ASP cc_start: 0.7728 (t0) cc_final: 0.7384 (t0) REVERT: v 92 SER cc_start: 0.8003 (p) cc_final: 0.7292 (p) REVERT: v 113 LEU cc_start: 0.7962 (mt) cc_final: 0.7367 (tt) REVERT: v 149 GLU cc_start: 0.7534 (tt0) cc_final: 0.7212 (tm-30) REVERT: w 56 TRP cc_start: 0.8552 (t60) cc_final: 0.7740 (t60) REVERT: w 70 LEU cc_start: 0.8241 (mp) cc_final: 0.7961 (mm) REVERT: w 74 SER cc_start: 0.9084 (m) cc_final: 0.8811 (m) REVERT: w 85 MET cc_start: 0.8216 (mtt) cc_final: 0.7957 (mmm) REVERT: w 94 GLU cc_start: 0.7661 (mt-10) cc_final: 0.6925 (pt0) REVERT: w 119 GLN cc_start: 0.7922 (mm110) cc_final: 0.7674 (mt0) REVERT: x 5 GLN cc_start: 0.7286 (mt0) cc_final: 0.7047 (mt0) REVERT: x 37 GLU cc_start: 0.8348 (tt0) cc_final: 0.7846 (tp30) REVERT: x 43 LYS cc_start: 0.7184 (mttt) cc_final: 0.6849 (mttm) REVERT: y 28 ARG cc_start: 0.7291 (mmm-85) cc_final: 0.6875 (mtp180) REVERT: y 33 LYS cc_start: 0.8418 (mtmm) cc_final: 0.7877 (mmtt) outliers start: 164 outliers final: 102 residues processed: 1328 average time/residue: 0.7137 time to fit residues: 1614.5578 Evaluate side-chains 1274 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1160 time to evaluate : 5.803 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 16 LYS Chi-restraints excluded: chain 1 residue 21 ILE Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 1 residue 297 VAL Chi-restraints excluded: chain 1 residue 428 GLU Chi-restraints excluded: chain 2 residue 71 GLU Chi-restraints excluded: chain 2 residue 127 LYS Chi-restraints excluded: chain 3 residue 17 SER Chi-restraints excluded: chain 3 residue 250 ILE Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 367 THR Chi-restraints excluded: chain 3 residue 476 LYS Chi-restraints excluded: chain 3 residue 525 LEU Chi-restraints excluded: chain 3 residue 636 VAL Chi-restraints excluded: chain 3 residue 652 VAL Chi-restraints excluded: chain 3 residue 659 ASP Chi-restraints excluded: chain 4 residue 35 ASP Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 88 GLU Chi-restraints excluded: chain 4 residue 189 MET Chi-restraints excluded: chain 4 residue 226 GLU Chi-restraints excluded: chain 4 residue 410 MET Chi-restraints excluded: chain 4 residue 418 ILE Chi-restraints excluded: chain 5 residue 49 GLU Chi-restraints excluded: chain 6 residue 34 ASP Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 9 residue 11 SER Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 83 CYS Chi-restraints excluded: chain 9 residue 140 SER Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 90 MET Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 22 LEU Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 259 PHE Chi-restraints excluded: chain J residue 10 SER Chi-restraints excluded: chain J residue 106 TYR Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 115 ILE Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain K residue 2 SER Chi-restraints excluded: chain K residue 25 HIS Chi-restraints excluded: chain K residue 37 MET Chi-restraints excluded: chain L residue 29 PHE Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 52 MET Chi-restraints excluded: chain L residue 64 SER Chi-restraints excluded: chain L residue 73 THR Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain L residue 252 MET Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 562 LEU Chi-restraints excluded: chain M residue 89 LEU Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 152 ASP Chi-restraints excluded: chain N residue 235 ASN Chi-restraints excluded: chain V residue 3 THR Chi-restraints excluded: chain V residue 26 SER Chi-restraints excluded: chain V residue 46 THR Chi-restraints excluded: chain V residue 114 CYS Chi-restraints excluded: chain V residue 134 VAL Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain X residue 33 ASN Chi-restraints excluded: chain Y residue 132 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 134 VAL Chi-restraints excluded: chain a residue 36 THR Chi-restraints excluded: chain a residue 37 THR Chi-restraints excluded: chain a residue 53 ASP Chi-restraints excluded: chain b residue 12 THR Chi-restraints excluded: chain c residue 14 ASP Chi-restraints excluded: chain c residue 122 PHE Chi-restraints excluded: chain c residue 123 SER Chi-restraints excluded: chain d residue 139 ILE Chi-restraints excluded: chain d residue 195 SER Chi-restraints excluded: chain d residue 200 THR Chi-restraints excluded: chain d residue 327 LEU Chi-restraints excluded: chain e residue 57 CYS Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 85 GLN Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain f residue 69 GLU Chi-restraints excluded: chain h residue 92 LYS Chi-restraints excluded: chain i residue 7 LEU Chi-restraints excluded: chain i residue 96 ASP Chi-restraints excluded: chain k residue 18 MET Chi-restraints excluded: chain k residue 160 VAL Chi-restraints excluded: chain k residue 263 VAL Chi-restraints excluded: chain k residue 267 LEU Chi-restraints excluded: chain m residue 54 VAL Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain n residue 28 LEU Chi-restraints excluded: chain p residue 36 LEU Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 128 TYR Chi-restraints excluded: chain q residue 128 THR Chi-restraints excluded: chain r residue 68 ILE Chi-restraints excluded: chain r residue 75 LEU Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 47 PHE Chi-restraints excluded: chain t residue 67 GLU Chi-restraints excluded: chain t residue 153 LEU Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain v residue 28 ASN Chi-restraints excluded: chain v residue 54 SER Chi-restraints excluded: chain z residue 42 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 802 random chunks: chunk 720 optimal weight: 0.0980 chunk 548 optimal weight: 7.9990 chunk 378 optimal weight: 9.9990 chunk 80 optimal weight: 8.9990 chunk 348 optimal weight: 20.0000 chunk 489 optimal weight: 20.0000 chunk 732 optimal weight: 20.0000 chunk 775 optimal weight: 7.9990 chunk 382 optimal weight: 10.0000 chunk 693 optimal weight: 9.9990 chunk 208 optimal weight: 9.9990 overall best weight: 7.0188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 499 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 230 ASN H 287 HIS H 292 ASN ** H 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 25 HIS K 83 ASN ** L 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 333 ASN ** N 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 103 GLN ** Z 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 243 GLN e 85 GLN f 70 GLN l 96 HIS o 46 ASN o 61 GLN p 49 GLN q 23 ASN ** r 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 58 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8255 moved from start: 0.2549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.241 69654 Z= 0.589 Angle : 1.572 50.607 94166 Z= 1.014 Chirality : 0.309 6.402 10192 Planarity : 0.005 0.054 11749 Dihedral : 12.081 170.216 10573 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 11.43 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.83 % Favored : 96.16 % Rotamer: Outliers : 2.73 % Allowed : 10.14 % Favored : 87.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.28 (0.09), residues: 8122 helix: 0.50 (0.08), residues: 4277 sheet: -1.12 (0.24), residues: 392 loop : -0.85 (0.11), residues: 3453 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP H 272 HIS 0.011 0.001 HIS M 30 PHE 0.033 0.002 PHE N 292 TYR 0.027 0.002 TYR M 406 ARG 0.007 0.001 ARG v 142 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1386 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 1190 time to evaluate : 5.844 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 16 LYS cc_start: 0.7047 (OUTLIER) cc_final: 0.6715 (mttp) REVERT: 3 122 MET cc_start: 0.9165 (mmt) cc_final: 0.8916 (mmt) REVERT: 3 254 MET cc_start: 0.8813 (ttp) cc_final: 0.8498 (ttp) REVERT: 3 337 ARG cc_start: 0.7952 (mmt-90) cc_final: 0.7333 (mmm160) REVERT: 3 403 ASP cc_start: 0.8763 (t0) cc_final: 0.8355 (t0) REVERT: 3 640 ASN cc_start: 0.8081 (t0) cc_final: 0.7676 (t0) REVERT: 4 9 GLU cc_start: 0.8913 (tt0) cc_final: 0.8587 (mp0) REVERT: 5 15 ASN cc_start: 0.7550 (t0) cc_final: 0.7065 (t0) REVERT: 6 70 ASP cc_start: 0.9167 (t70) cc_final: 0.8869 (t0) REVERT: 6 111 ARG cc_start: 0.8707 (OUTLIER) cc_final: 0.8187 (pmt100) REVERT: 6 162 GLN cc_start: 0.8705 (tt0) cc_final: 0.8376 (mm110) REVERT: 9 78 ILE cc_start: 0.9333 (OUTLIER) cc_final: 0.9110 (pp) REVERT: A 32 GLU cc_start: 0.7905 (tp30) cc_final: 0.7169 (mt-10) REVERT: A 83 ASN cc_start: 0.8497 (t0) cc_final: 0.8206 (t0) REVERT: A 87 MET cc_start: 0.8962 (tmt) cc_final: 0.8738 (tmt) REVERT: H 24 GLU cc_start: 0.9047 (OUTLIER) cc_final: 0.8841 (tp30) REVERT: H 62 ARG cc_start: 0.7823 (ptt90) cc_final: 0.7022 (ptt180) REVERT: H 146 LEU cc_start: 0.8920 (tp) cc_final: 0.8718 (tp) REVERT: H 170 GLU cc_start: 0.8871 (tt0) cc_final: 0.8560 (tt0) REVERT: H 204 GLU cc_start: 0.8011 (tt0) cc_final: 0.7729 (tt0) REVERT: H 251 MET cc_start: 0.8376 (mmm) cc_final: 0.7968 (mtm) REVERT: J 98 LEU cc_start: 0.7470 (pp) cc_final: 0.7131 (mt) REVERT: J 101 PHE cc_start: 0.7875 (m-80) cc_final: 0.7557 (m-80) REVERT: J 112 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7149 (tp30) REVERT: K 22 TYR cc_start: 0.8901 (m-80) cc_final: 0.8504 (m-10) REVERT: K 37 MET cc_start: 0.9430 (OUTLIER) cc_final: 0.9005 (tpp) REVERT: K 91 GLN cc_start: 0.8618 (pm20) cc_final: 0.8224 (pm20) REVERT: L 17 MET cc_start: 0.7933 (mtp) cc_final: 0.7542 (mtp) REVERT: L 22 ILE cc_start: 0.8442 (tp) cc_final: 0.8227 (tt) REVERT: L 29 PHE cc_start: 0.6712 (OUTLIER) cc_final: 0.4984 (t80) REVERT: L 60 GLU cc_start: 0.8251 (mt-10) cc_final: 0.8015 (mt-10) REVERT: L 74 LEU cc_start: 0.8838 (tt) cc_final: 0.8619 (tp) REVERT: L 88 MET cc_start: 0.8583 (mmm) cc_final: 0.8307 (mmm) REVERT: L 140 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8427 (tt) REVERT: L 366 MET cc_start: 0.9186 (mtp) cc_final: 0.8883 (mtm) REVERT: L 371 THR cc_start: 0.8055 (m) cc_final: 0.7728 (m) REVERT: L 510 TYR cc_start: 0.6861 (m-10) cc_final: 0.6620 (m-10) REVERT: L 540 MET cc_start: 0.7842 (mtm) cc_final: 0.7065 (ptm) REVERT: L 588 PHE cc_start: 0.9020 (m-80) cc_final: 0.8686 (m-80) REVERT: M 86 LYS cc_start: 0.8290 (OUTLIER) cc_final: 0.8079 (mtpt) REVERT: N 10 LEU cc_start: 0.9126 (mt) cc_final: 0.8762 (mm) REVERT: N 11 MET cc_start: 0.8043 (mmp) cc_final: 0.7259 (tmm) REVERT: N 14 MET cc_start: 0.8408 (mtp) cc_final: 0.7727 (mmt) REVERT: N 21 MET cc_start: 0.8801 (mmm) cc_final: 0.8346 (mmm) REVERT: N 225 THR cc_start: 0.8667 (p) cc_final: 0.8277 (m) REVERT: N 276 ILE cc_start: 0.8799 (mm) cc_final: 0.8415 (mm) REVERT: V 16 GLU cc_start: 0.6292 (tt0) cc_final: 0.6069 (mt-10) REVERT: V 49 LEU cc_start: 0.8334 (OUTLIER) cc_final: 0.7908 (tt) REVERT: V 103 ARG cc_start: 0.7195 (mmm160) cc_final: 0.6963 (mmm160) REVERT: V 114 CYS cc_start: 0.8425 (OUTLIER) cc_final: 0.7955 (t) REVERT: V 119 LEU cc_start: 0.8178 (mt) cc_final: 0.7720 (tp) REVERT: V 139 LYS cc_start: 0.7916 (ptmm) cc_final: 0.7062 (ptpp) REVERT: W 102 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8188 (mt-10) REVERT: X 37 MET cc_start: 0.7203 (mtt) cc_final: 0.6341 (tpt) REVERT: X 88 GLU cc_start: 0.6299 (pm20) cc_final: 0.5947 (pm20) REVERT: Y 15 GLN cc_start: 0.6989 (pm20) cc_final: 0.5939 (tt0) REVERT: Y 87 CYS cc_start: 0.8207 (m) cc_final: 0.8004 (m) REVERT: Y 133 ASP cc_start: 0.7256 (m-30) cc_final: 0.6872 (t70) REVERT: Z 42 ARG cc_start: 0.7354 (mtp-110) cc_final: 0.7050 (ttp-110) REVERT: Z 72 ASP cc_start: 0.8465 (p0) cc_final: 0.8202 (p0) REVERT: Z 76 CYS cc_start: 0.8523 (m) cc_final: 0.8182 (m) REVERT: Z 121 ARG cc_start: 0.8799 (ttm110) cc_final: 0.7899 (tpp-160) REVERT: b 22 ASP cc_start: 0.8406 (t0) cc_final: 0.8083 (t0) REVERT: b 78 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7367 (mp0) REVERT: d 140 LYS cc_start: 0.8359 (mtmm) cc_final: 0.8021 (ttpp) REVERT: d 224 ARG cc_start: 0.8468 (mtp85) cc_final: 0.8052 (mmt-90) REVERT: d 268 ARG cc_start: 0.6399 (ppp-140) cc_final: 0.5846 (ttp-110) REVERT: d 325 ARG cc_start: 0.6658 (ptt180) cc_final: 0.6073 (tpt90) REVERT: d 327 LEU cc_start: 0.8746 (OUTLIER) cc_final: 0.8468 (tp) REVERT: e 39 ARG cc_start: 0.7320 (mtm-85) cc_final: 0.7088 (mtm180) REVERT: e 74 LYS cc_start: 0.8499 (mttp) cc_final: 0.8019 (ttpt) REVERT: g 22 ARG cc_start: 0.7859 (mmm160) cc_final: 0.7499 (ptp-110) REVERT: g 54 SER cc_start: 0.8730 (p) cc_final: 0.8513 (t) REVERT: g 67 LYS cc_start: 0.8573 (mttt) cc_final: 0.8335 (mtpp) REVERT: h 109 GLU cc_start: 0.8492 (tt0) cc_final: 0.8223 (tt0) REVERT: i 21 ARG cc_start: 0.7273 (ttm-80) cc_final: 0.7023 (ttm110) REVERT: i 53 LYS cc_start: 0.8584 (mmmt) cc_final: 0.8284 (mmmt) REVERT: i 68 MET cc_start: 0.8936 (ttt) cc_final: 0.8405 (ttt) REVERT: i 133 LYS cc_start: 0.8172 (mptm) cc_final: 0.7860 (mtpt) REVERT: k 16 LYS cc_start: 0.7729 (mttt) cc_final: 0.7299 (tttt) REVERT: k 185 LYS cc_start: 0.8504 (mtmp) cc_final: 0.8053 (tmtt) REVERT: k 192 MET cc_start: 0.8481 (mtt) cc_final: 0.8166 (mmt) REVERT: l 4 ASP cc_start: 0.8674 (t70) cc_final: 0.8412 (t70) REVERT: l 53 LYS cc_start: 0.8736 (pttm) cc_final: 0.8253 (tptt) REVERT: l 60 GLU cc_start: 0.8692 (mt-10) cc_final: 0.8389 (mm-30) REVERT: m 43 MET cc_start: 0.8353 (mtp) cc_final: 0.8020 (mtm) REVERT: m 81 LYS cc_start: 0.7712 (mtpp) cc_final: 0.7338 (mtpp) REVERT: m 82 ARG cc_start: 0.7409 (mpp80) cc_final: 0.7041 (mmp-170) REVERT: n 71 LYS cc_start: 0.7739 (ttmt) cc_final: 0.6572 (tppt) REVERT: n 72 TRP cc_start: 0.7014 (m100) cc_final: 0.5954 (m-10) REVERT: n 85 TYR cc_start: 0.5838 (t80) cc_final: 0.5547 (t80) REVERT: o 80 ASP cc_start: 0.8240 (m-30) cc_final: 0.7935 (m-30) REVERT: o 107 LYS cc_start: 0.7874 (mtpt) cc_final: 0.6981 (mmtm) REVERT: o 111 GLU cc_start: 0.8748 (pm20) cc_final: 0.8477 (pm20) REVERT: p 6 GLU cc_start: 0.7649 (mt-10) cc_final: 0.7314 (pt0) REVERT: p 105 LYS cc_start: 0.7484 (tptt) cc_final: 0.6890 (tptt) REVERT: p 106 THR cc_start: 0.8537 (m) cc_final: 0.8083 (p) REVERT: p 109 ASP cc_start: 0.7999 (m-30) cc_final: 0.7695 (m-30) REVERT: q 8 ASP cc_start: 0.8894 (t0) cc_final: 0.8630 (t0) REVERT: q 23 ASN cc_start: 0.8307 (t0) cc_final: 0.7861 (t0) REVERT: q 71 MET cc_start: 0.8759 (mtp) cc_final: 0.8546 (mtp) REVERT: q 108 SER cc_start: 0.8397 (t) cc_final: 0.7598 (p) REVERT: q 130 GLU cc_start: 0.8269 (tm-30) cc_final: 0.7952 (mm-30) REVERT: r 75 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8279 (tt) REVERT: s 27 ASP cc_start: 0.7243 (m-30) cc_final: 0.6750 (t0) REVERT: s 47 ASP cc_start: 0.7971 (t0) cc_final: 0.7660 (t0) REVERT: t 126 LYS cc_start: 0.8341 (ttpp) cc_final: 0.8122 (tttp) REVERT: t 141 GLU cc_start: 0.6588 (pt0) cc_final: 0.6307 (pp20) REVERT: u 8 GLU cc_start: 0.7944 (tp30) cc_final: 0.7396 (pt0) REVERT: u 39 ARG cc_start: 0.7069 (mmp-170) cc_final: 0.6629 (mmm160) REVERT: v 57 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7150 (tm-30) REVERT: v 90 ASP cc_start: 0.7761 (t0) cc_final: 0.7542 (t0) REVERT: v 92 SER cc_start: 0.8021 (p) cc_final: 0.7382 (p) REVERT: v 113 LEU cc_start: 0.8049 (mt) cc_final: 0.7489 (tt) REVERT: v 115 MET cc_start: 0.7708 (mmm) cc_final: 0.7075 (mmm) REVERT: v 149 GLU cc_start: 0.7594 (tt0) cc_final: 0.7222 (tm-30) REVERT: w 56 TRP cc_start: 0.8546 (t60) cc_final: 0.7751 (t60) REVERT: w 70 LEU cc_start: 0.8263 (mp) cc_final: 0.7994 (mm) REVERT: w 74 SER cc_start: 0.9077 (m) cc_final: 0.8817 (m) REVERT: w 85 MET cc_start: 0.8263 (mtt) cc_final: 0.7958 (mmm) REVERT: x 3 TYR cc_start: 0.7950 (m-80) cc_final: 0.7743 (m-80) REVERT: x 5 GLN cc_start: 0.7362 (mt0) cc_final: 0.7116 (mt0) REVERT: x 37 GLU cc_start: 0.8347 (tt0) cc_final: 0.7825 (tp30) REVERT: x 43 LYS cc_start: 0.7269 (mttt) cc_final: 0.6897 (mttm) REVERT: y 28 ARG cc_start: 0.7311 (mmm-85) cc_final: 0.6924 (mtp180) REVERT: y 33 LYS cc_start: 0.8401 (mtmm) cc_final: 0.7844 (mmtt) REVERT: y 43 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8763 (tt) outliers start: 196 outliers final: 135 residues processed: 1305 average time/residue: 0.7089 time to fit residues: 1575.6315 Evaluate side-chains 1283 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 1135 time to evaluate : 5.829 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 16 LYS Chi-restraints excluded: chain 1 residue 21 ILE Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 1 residue 297 VAL Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 3 residue 17 SER Chi-restraints excluded: chain 3 residue 80 LEU Chi-restraints excluded: chain 3 residue 115 ASP Chi-restraints excluded: chain 3 residue 250 ILE Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 367 THR Chi-restraints excluded: chain 3 residue 525 LEU Chi-restraints excluded: chain 3 residue 636 VAL Chi-restraints excluded: chain 3 residue 652 VAL Chi-restraints excluded: chain 3 residue 659 ASP Chi-restraints excluded: chain 4 residue 35 ASP Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 88 GLU Chi-restraints excluded: chain 4 residue 226 GLU Chi-restraints excluded: chain 4 residue 230 THR Chi-restraints excluded: chain 4 residue 410 MET Chi-restraints excluded: chain 4 residue 418 ILE Chi-restraints excluded: chain 5 residue 49 GLU Chi-restraints excluded: chain 6 residue 34 ASP Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 59 MET Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 111 ARG Chi-restraints excluded: chain 9 residue 1 THR Chi-restraints excluded: chain 9 residue 11 SER Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 83 CYS Chi-restraints excluded: chain 9 residue 86 VAL Chi-restraints excluded: chain 9 residue 140 SER Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 90 MET Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 22 LEU Chi-restraints excluded: chain H residue 24 GLU Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 259 PHE Chi-restraints excluded: chain J residue 10 SER Chi-restraints excluded: chain J residue 54 LEU Chi-restraints excluded: chain J residue 65 MET Chi-restraints excluded: chain J residue 106 TYR Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain K residue 2 SER Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 25 HIS Chi-restraints excluded: chain K residue 37 MET Chi-restraints excluded: chain L residue 29 PHE Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 52 MET Chi-restraints excluded: chain L residue 73 THR Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain L residue 252 MET Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 424 THR Chi-restraints excluded: chain L residue 562 LEU Chi-restraints excluded: chain M residue 86 LYS Chi-restraints excluded: chain M residue 89 LEU Chi-restraints excluded: chain M residue 98 MET Chi-restraints excluded: chain M residue 138 ASN Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 49 ASN Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 152 ASP Chi-restraints excluded: chain N residue 200 MET Chi-restraints excluded: chain N residue 211 MET Chi-restraints excluded: chain N residue 235 ASN Chi-restraints excluded: chain V residue 3 THR Chi-restraints excluded: chain V residue 26 SER Chi-restraints excluded: chain V residue 46 THR Chi-restraints excluded: chain V residue 49 LEU Chi-restraints excluded: chain V residue 114 CYS Chi-restraints excluded: chain V residue 134 VAL Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain X residue 33 ASN Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 88 ILE Chi-restraints excluded: chain Y residue 110 VAL Chi-restraints excluded: chain Y residue 132 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 134 VAL Chi-restraints excluded: chain a residue 36 THR Chi-restraints excluded: chain a residue 37 THR Chi-restraints excluded: chain a residue 48 THR Chi-restraints excluded: chain a residue 53 ASP Chi-restraints excluded: chain c residue 14 ASP Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain c residue 122 PHE Chi-restraints excluded: chain c residue 123 SER Chi-restraints excluded: chain d residue 195 SER Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 200 THR Chi-restraints excluded: chain d residue 254 LEU Chi-restraints excluded: chain d residue 327 LEU Chi-restraints excluded: chain e residue 57 CYS Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain f residue 69 GLU Chi-restraints excluded: chain g residue 83 ILE Chi-restraints excluded: chain h residue 92 LYS Chi-restraints excluded: chain i residue 7 LEU Chi-restraints excluded: chain i residue 96 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 25 ILE Chi-restraints excluded: chain j residue 55 GLU Chi-restraints excluded: chain j residue 72 CYS Chi-restraints excluded: chain k residue 14 THR Chi-restraints excluded: chain k residue 18 MET Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 160 VAL Chi-restraints excluded: chain k residue 263 VAL Chi-restraints excluded: chain k residue 267 LEU Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 54 VAL Chi-restraints excluded: chain n residue 23 ILE Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain p residue 36 LEU Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 128 TYR Chi-restraints excluded: chain r residue 68 ILE Chi-restraints excluded: chain r residue 75 LEU Chi-restraints excluded: chain r residue 119 MET Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 47 PHE Chi-restraints excluded: chain t residue 67 GLU Chi-restraints excluded: chain t residue 150 THR Chi-restraints excluded: chain t residue 153 LEU Chi-restraints excluded: chain u residue 23 ILE Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain v residue 19 GLU Chi-restraints excluded: chain v residue 28 ASN Chi-restraints excluded: chain v residue 54 SER Chi-restraints excluded: chain w residue 109 GLU Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 42 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 802 random chunks: chunk 645 optimal weight: 20.0000 chunk 440 optimal weight: 0.9990 chunk 11 optimal weight: 6.9990 chunk 577 optimal weight: 10.0000 chunk 319 optimal weight: 8.9990 chunk 661 optimal weight: 9.9990 chunk 535 optimal weight: 10.0000 chunk 0 optimal weight: 40.0000 chunk 395 optimal weight: 9.9990 chunk 695 optimal weight: 10.0000 chunk 195 optimal weight: 8.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 26 GLN H 230 ASN H 287 HIS ** H 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 25 HIS K 83 ASN L 27 HIS ** L 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 63 GLN N 144 GLN ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 58 ASN Z 106 GLN ** Z 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 72 GLN f 70 GLN ** p 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 12 GLN ** r 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 24 GLN v 137 ASN w 119 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8264 moved from start: 0.2736 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.241 69654 Z= 0.592 Angle : 1.572 50.604 94166 Z= 1.014 Chirality : 0.309 6.406 10192 Planarity : 0.005 0.053 11749 Dihedral : 11.990 169.704 10573 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 11.52 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.95 % Favored : 96.04 % Rotamer: Outliers : 2.96 % Allowed : 10.95 % Favored : 86.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.11 (0.09), residues: 8122 helix: 0.63 (0.08), residues: 4286 sheet: -0.98 (0.25), residues: 386 loop : -0.76 (0.11), residues: 3450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP Y 85 HIS 0.016 0.001 HIS K 25 PHE 0.033 0.002 PHE N 292 TYR 0.026 0.002 TYR Z 142 ARG 0.007 0.001 ARG 3 418 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1372 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1159 time to evaluate : 5.894 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 16 LYS cc_start: 0.7057 (OUTLIER) cc_final: 0.6665 (mttp) REVERT: 3 122 MET cc_start: 0.9152 (mmt) cc_final: 0.8857 (mmt) REVERT: 3 254 MET cc_start: 0.8805 (ttp) cc_final: 0.8508 (ttp) REVERT: 3 403 ASP cc_start: 0.8772 (t0) cc_final: 0.8349 (t0) REVERT: 3 441 GLN cc_start: 0.8401 (mp10) cc_final: 0.8060 (mp10) REVERT: 3 640 ASN cc_start: 0.8086 (t0) cc_final: 0.7604 (t0) REVERT: 3 641 TYR cc_start: 0.8780 (m-80) cc_final: 0.8404 (m-80) REVERT: 4 9 GLU cc_start: 0.8912 (tt0) cc_final: 0.8568 (mp0) REVERT: 4 403 ASP cc_start: 0.8612 (t0) cc_final: 0.8409 (t0) REVERT: 5 15 ASN cc_start: 0.7557 (t0) cc_final: 0.7015 (t0) REVERT: 6 70 ASP cc_start: 0.9160 (t70) cc_final: 0.8887 (t0) REVERT: 6 109 GLU cc_start: 0.8907 (mt-10) cc_final: 0.8638 (mt-10) REVERT: 6 111 ARG cc_start: 0.8752 (OUTLIER) cc_final: 0.8055 (pmt100) REVERT: 6 162 GLN cc_start: 0.8718 (tt0) cc_final: 0.8376 (mm110) REVERT: 9 78 ILE cc_start: 0.9325 (OUTLIER) cc_final: 0.9103 (pp) REVERT: A 1 MET cc_start: 0.7558 (tpp) cc_final: 0.7340 (tpp) REVERT: A 4 MET cc_start: 0.8117 (mtm) cc_final: 0.7884 (mtt) REVERT: A 32 GLU cc_start: 0.7938 (tp30) cc_final: 0.7215 (mt-10) REVERT: A 87 MET cc_start: 0.8976 (tmt) cc_final: 0.8725 (tmt) REVERT: A 97 LEU cc_start: 0.8199 (OUTLIER) cc_final: 0.7971 (mm) REVERT: H 62 ARG cc_start: 0.7932 (ptt90) cc_final: 0.7029 (ptt180) REVERT: H 143 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8437 (mt-10) REVERT: H 146 LEU cc_start: 0.8889 (tp) cc_final: 0.8640 (tp) REVERT: H 170 GLU cc_start: 0.8896 (tt0) cc_final: 0.8574 (tt0) REVERT: H 224 PHE cc_start: 0.7908 (OUTLIER) cc_final: 0.7329 (m-80) REVERT: H 251 MET cc_start: 0.8357 (mmm) cc_final: 0.7895 (mtm) REVERT: J 98 LEU cc_start: 0.7516 (pp) cc_final: 0.7152 (mt) REVERT: J 101 PHE cc_start: 0.7828 (m-80) cc_final: 0.7519 (m-80) REVERT: J 112 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7172 (tp30) REVERT: J 139 GLU cc_start: 0.7457 (OUTLIER) cc_final: 0.6796 (pp20) REVERT: K 22 TYR cc_start: 0.8926 (m-80) cc_final: 0.8197 (m-10) REVERT: K 91 GLN cc_start: 0.8671 (pm20) cc_final: 0.8303 (pm20) REVERT: L 22 ILE cc_start: 0.8382 (tp) cc_final: 0.8150 (tt) REVERT: L 29 PHE cc_start: 0.6762 (OUTLIER) cc_final: 0.4828 (t80) REVERT: L 60 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7975 (mt-10) REVERT: L 74 LEU cc_start: 0.8838 (tt) cc_final: 0.8634 (tp) REVERT: L 88 MET cc_start: 0.8583 (mmm) cc_final: 0.8300 (mmm) REVERT: L 140 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8328 (tt) REVERT: L 366 MET cc_start: 0.9191 (mtp) cc_final: 0.8916 (mtm) REVERT: L 540 MET cc_start: 0.7841 (mtm) cc_final: 0.7065 (ptm) REVERT: L 588 PHE cc_start: 0.9069 (m-80) cc_final: 0.8429 (m-10) REVERT: N 10 LEU cc_start: 0.9130 (mt) cc_final: 0.8760 (mm) REVERT: N 11 MET cc_start: 0.8003 (mmp) cc_final: 0.7239 (tmm) REVERT: N 14 MET cc_start: 0.8448 (mtp) cc_final: 0.7748 (mmt) REVERT: N 21 MET cc_start: 0.8840 (mmm) cc_final: 0.8411 (mmm) REVERT: N 225 THR cc_start: 0.8635 (p) cc_final: 0.8272 (m) REVERT: N 276 ILE cc_start: 0.8848 (mm) cc_final: 0.8486 (mm) REVERT: V 2 LYS cc_start: 0.6629 (tttp) cc_final: 0.6221 (tttp) REVERT: V 16 GLU cc_start: 0.6347 (tt0) cc_final: 0.6126 (mt-10) REVERT: V 49 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7898 (tt) REVERT: V 114 CYS cc_start: 0.8415 (OUTLIER) cc_final: 0.7936 (t) REVERT: V 119 LEU cc_start: 0.8209 (mt) cc_final: 0.7767 (tp) REVERT: V 139 LYS cc_start: 0.7908 (ptmm) cc_final: 0.7032 (ptpp) REVERT: W 102 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8185 (mt-10) REVERT: X 37 MET cc_start: 0.7369 (mtt) cc_final: 0.6547 (tpt) REVERT: X 88 GLU cc_start: 0.6350 (pm20) cc_final: 0.6011 (pm20) REVERT: Y 15 GLN cc_start: 0.6956 (pm20) cc_final: 0.5971 (tt0) REVERT: Y 133 ASP cc_start: 0.7395 (m-30) cc_final: 0.7063 (t70) REVERT: Y 141 TYR cc_start: 0.8623 (m-80) cc_final: 0.8348 (m-80) REVERT: Z 42 ARG cc_start: 0.7384 (mtp-110) cc_final: 0.7079 (ttp-110) REVERT: Z 72 ASP cc_start: 0.8444 (p0) cc_final: 0.8085 (p0) REVERT: Z 76 CYS cc_start: 0.8556 (m) cc_final: 0.8179 (m) REVERT: Z 121 ARG cc_start: 0.8806 (ttm110) cc_final: 0.7891 (tpp-160) REVERT: b 78 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7386 (mp0) REVERT: d 224 ARG cc_start: 0.8517 (mtp85) cc_final: 0.8061 (mmt-90) REVERT: d 268 ARG cc_start: 0.6447 (ppp-140) cc_final: 0.5895 (ttp-110) REVERT: d 325 ARG cc_start: 0.6807 (ptt180) cc_final: 0.6122 (tpt90) REVERT: d 327 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8446 (tp) REVERT: e 74 LYS cc_start: 0.8607 (mttp) cc_final: 0.8084 (ttpt) REVERT: g 22 ARG cc_start: 0.7879 (mmm160) cc_final: 0.7454 (ptp-110) REVERT: g 54 SER cc_start: 0.8721 (p) cc_final: 0.8468 (t) REVERT: g 67 LYS cc_start: 0.8607 (mttt) cc_final: 0.8355 (mtpp) REVERT: h 109 GLU cc_start: 0.8483 (tt0) cc_final: 0.8220 (tt0) REVERT: i 21 ARG cc_start: 0.7288 (ttm-80) cc_final: 0.7017 (ttm110) REVERT: i 53 LYS cc_start: 0.8559 (mmmt) cc_final: 0.8341 (mmmt) REVERT: i 68 MET cc_start: 0.8944 (ttt) cc_final: 0.8407 (ttt) REVERT: i 101 LYS cc_start: 0.8113 (mmmm) cc_final: 0.7704 (mmmt) REVERT: i 133 LYS cc_start: 0.8176 (mptm) cc_final: 0.7851 (mtpt) REVERT: j 66 ASP cc_start: 0.7283 (p0) cc_final: 0.7053 (p0) REVERT: k 16 LYS cc_start: 0.7706 (mttt) cc_final: 0.7276 (tttt) REVERT: k 185 LYS cc_start: 0.8544 (mtmp) cc_final: 0.8057 (tmtt) REVERT: k 192 MET cc_start: 0.8487 (mtt) cc_final: 0.8160 (mmm) REVERT: l 4 ASP cc_start: 0.8751 (t0) cc_final: 0.8483 (t70) REVERT: l 53 LYS cc_start: 0.8702 (pttm) cc_final: 0.8251 (tptt) REVERT: l 60 GLU cc_start: 0.8759 (mt-10) cc_final: 0.8419 (mm-30) REVERT: l 90 LYS cc_start: 0.8549 (OUTLIER) cc_final: 0.8285 (mtmm) REVERT: m 43 MET cc_start: 0.8352 (mtp) cc_final: 0.8019 (mtm) REVERT: m 81 LYS cc_start: 0.7768 (mtpp) cc_final: 0.7490 (mtpp) REVERT: m 82 ARG cc_start: 0.7347 (mpp80) cc_final: 0.7004 (mmp-170) REVERT: n 71 LYS cc_start: 0.7785 (ttmt) cc_final: 0.6613 (tppt) REVERT: n 72 TRP cc_start: 0.7112 (m100) cc_final: 0.6015 (m-10) REVERT: o 107 LYS cc_start: 0.7922 (mtpt) cc_final: 0.7016 (mmtm) REVERT: o 111 GLU cc_start: 0.8769 (pm20) cc_final: 0.8497 (pm20) REVERT: p 6 GLU cc_start: 0.7556 (mt-10) cc_final: 0.7244 (pt0) REVERT: p 52 ASP cc_start: 0.8609 (t0) cc_final: 0.8393 (t0) REVERT: p 106 THR cc_start: 0.8536 (m) cc_final: 0.8083 (p) REVERT: p 109 ASP cc_start: 0.7985 (m-30) cc_final: 0.7629 (m-30) REVERT: q 8 ASP cc_start: 0.8901 (t0) cc_final: 0.8648 (t70) REVERT: q 23 ASN cc_start: 0.8299 (t0) cc_final: 0.7888 (t0) REVERT: q 71 MET cc_start: 0.8761 (mtp) cc_final: 0.8547 (mtp) REVERT: q 81 ARG cc_start: 0.8470 (OUTLIER) cc_final: 0.7882 (ttm170) REVERT: q 108 SER cc_start: 0.8360 (t) cc_final: 0.7561 (p) REVERT: q 130 GLU cc_start: 0.8262 (tm-30) cc_final: 0.7984 (mm-30) REVERT: r 3 TYR cc_start: 0.7463 (m-80) cc_final: 0.7147 (m-80) REVERT: r 75 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8273 (tt) REVERT: s 27 ASP cc_start: 0.7169 (m-30) cc_final: 0.6719 (t0) REVERT: s 47 ASP cc_start: 0.7988 (t0) cc_final: 0.7685 (t0) REVERT: t 77 GLN cc_start: 0.8257 (mt0) cc_final: 0.7895 (mt0) REVERT: t 141 GLU cc_start: 0.6480 (pt0) cc_final: 0.6276 (pp20) REVERT: u 8 GLU cc_start: 0.7988 (tp30) cc_final: 0.7490 (pt0) REVERT: u 24 GLN cc_start: 0.8500 (OUTLIER) cc_final: 0.7926 (mp-120) REVERT: v 15 LYS cc_start: 0.4824 (mtmp) cc_final: 0.4237 (mttp) REVERT: v 57 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7133 (tm-30) REVERT: v 90 ASP cc_start: 0.7747 (t0) cc_final: 0.7537 (t0) REVERT: v 92 SER cc_start: 0.8076 (p) cc_final: 0.7446 (p) REVERT: v 113 LEU cc_start: 0.8078 (mt) cc_final: 0.7496 (tt) REVERT: v 149 GLU cc_start: 0.7602 (tt0) cc_final: 0.7202 (tm-30) REVERT: w 56 TRP cc_start: 0.8543 (t60) cc_final: 0.7815 (t60) REVERT: w 70 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.8028 (mm) REVERT: w 74 SER cc_start: 0.9081 (m) cc_final: 0.8828 (m) REVERT: w 85 MET cc_start: 0.8222 (mtt) cc_final: 0.7903 (mmm) REVERT: w 86 GLN cc_start: 0.8249 (tm-30) cc_final: 0.7994 (tp40) REVERT: w 94 GLU cc_start: 0.7656 (mt-10) cc_final: 0.6861 (pt0) REVERT: x 5 GLN cc_start: 0.7444 (mt0) cc_final: 0.7204 (mt0) REVERT: x 37 GLU cc_start: 0.8323 (tt0) cc_final: 0.7786 (tp30) REVERT: y 28 ARG cc_start: 0.7198 (mmm-85) cc_final: 0.6817 (mtp180) REVERT: y 33 LYS cc_start: 0.8337 (mtmm) cc_final: 0.7794 (mmtt) REVERT: y 43 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8772 (tt) outliers start: 213 outliers final: 149 residues processed: 1286 average time/residue: 0.6643 time to fit residues: 1445.1460 Evaluate side-chains 1298 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1132 time to evaluate : 5.790 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 16 LYS Chi-restraints excluded: chain 1 residue 21 ILE Chi-restraints excluded: chain 1 residue 86 SER Chi-restraints excluded: chain 1 residue 212 ASP Chi-restraints excluded: chain 1 residue 297 VAL Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 3 residue 17 SER Chi-restraints excluded: chain 3 residue 80 LEU Chi-restraints excluded: chain 3 residue 115 ASP Chi-restraints excluded: chain 3 residue 250 ILE Chi-restraints excluded: chain 3 residue 324 ASP Chi-restraints excluded: chain 3 residue 367 THR Chi-restraints excluded: chain 3 residue 525 LEU Chi-restraints excluded: chain 3 residue 636 VAL Chi-restraints excluded: chain 3 residue 652 VAL Chi-restraints excluded: chain 3 residue 659 ASP Chi-restraints excluded: chain 4 residue 35 ASP Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 88 GLU Chi-restraints excluded: chain 4 residue 226 GLU Chi-restraints excluded: chain 4 residue 230 THR Chi-restraints excluded: chain 4 residue 279 ASP Chi-restraints excluded: chain 4 residue 410 MET Chi-restraints excluded: chain 4 residue 418 ILE Chi-restraints excluded: chain 5 residue 49 GLU Chi-restraints excluded: chain 6 residue 34 ASP Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 59 MET Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 6 residue 111 ARG Chi-restraints excluded: chain 9 residue 1 THR Chi-restraints excluded: chain 9 residue 11 SER Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 83 CYS Chi-restraints excluded: chain 9 residue 140 SER Chi-restraints excluded: chain A residue 3 LEU Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 90 MET Chi-restraints excluded: chain A residue 97 LEU Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 13 ILE Chi-restraints excluded: chain H residue 22 LEU Chi-restraints excluded: chain H residue 73 LEU Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain H residue 224 PHE Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 259 PHE Chi-restraints excluded: chain J residue 10 SER Chi-restraints excluded: chain J residue 54 LEU Chi-restraints excluded: chain J residue 65 MET Chi-restraints excluded: chain J residue 106 TYR Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 124 ASP Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain K residue 2 SER Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 25 HIS Chi-restraints excluded: chain L residue 29 PHE Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 52 MET Chi-restraints excluded: chain L residue 73 THR Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 197 ASP Chi-restraints excluded: chain L residue 252 MET Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 424 THR Chi-restraints excluded: chain L residue 562 LEU Chi-restraints excluded: chain M residue 89 LEU Chi-restraints excluded: chain M residue 98 MET Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 24 THR Chi-restraints excluded: chain N residue 49 ASN Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 144 GLN Chi-restraints excluded: chain N residue 152 ASP Chi-restraints excluded: chain N residue 200 MET Chi-restraints excluded: chain N residue 211 MET Chi-restraints excluded: chain N residue 235 ASN Chi-restraints excluded: chain V residue 3 THR Chi-restraints excluded: chain V residue 26 SER Chi-restraints excluded: chain V residue 46 THR Chi-restraints excluded: chain V residue 49 LEU Chi-restraints excluded: chain V residue 114 CYS Chi-restraints excluded: chain V residue 134 VAL Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain W residue 49 GLU Chi-restraints excluded: chain X residue 33 ASN Chi-restraints excluded: chain Y residue 86 THR Chi-restraints excluded: chain Y residue 88 ILE Chi-restraints excluded: chain Y residue 110 VAL Chi-restraints excluded: chain Y residue 132 THR Chi-restraints excluded: chain Y residue 171 MET Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 134 VAL Chi-restraints excluded: chain a residue 36 THR Chi-restraints excluded: chain a residue 37 THR Chi-restraints excluded: chain a residue 48 THR Chi-restraints excluded: chain a residue 53 ASP Chi-restraints excluded: chain b residue 12 THR Chi-restraints excluded: chain c residue 14 ASP Chi-restraints excluded: chain c residue 44 ASN Chi-restraints excluded: chain c residue 122 PHE Chi-restraints excluded: chain c residue 123 SER Chi-restraints excluded: chain d residue 195 SER Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 200 THR Chi-restraints excluded: chain d residue 254 LEU Chi-restraints excluded: chain d residue 327 LEU Chi-restraints excluded: chain e residue 57 CYS Chi-restraints excluded: chain e residue 59 ASP Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain f residue 7 THR Chi-restraints excluded: chain f residue 69 GLU Chi-restraints excluded: chain g residue 83 ILE Chi-restraints excluded: chain h residue 92 LYS Chi-restraints excluded: chain i residue 7 LEU Chi-restraints excluded: chain i residue 96 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 17 TYR Chi-restraints excluded: chain j residue 25 ILE Chi-restraints excluded: chain j residue 29 LYS Chi-restraints excluded: chain j residue 55 GLU Chi-restraints excluded: chain j residue 72 CYS Chi-restraints excluded: chain k residue 14 THR Chi-restraints excluded: chain k residue 18 MET Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 96 LEU Chi-restraints excluded: chain k residue 160 VAL Chi-restraints excluded: chain k residue 263 VAL Chi-restraints excluded: chain k residue 267 LEU Chi-restraints excluded: chain l residue 55 CYS Chi-restraints excluded: chain l residue 90 LYS Chi-restraints excluded: chain m residue 54 VAL Chi-restraints excluded: chain n residue 23 ILE Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain p residue 36 LEU Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain p residue 128 TYR Chi-restraints excluded: chain q residue 81 ARG Chi-restraints excluded: chain r residue 68 ILE Chi-restraints excluded: chain r residue 75 LEU Chi-restraints excluded: chain r residue 119 MET Chi-restraints excluded: chain s residue 45 MET Chi-restraints excluded: chain s residue 95 VAL Chi-restraints excluded: chain t residue 47 PHE Chi-restraints excluded: chain t residue 67 GLU Chi-restraints excluded: chain t residue 150 THR Chi-restraints excluded: chain t residue 153 LEU Chi-restraints excluded: chain u residue 23 ILE Chi-restraints excluded: chain u residue 24 GLN Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 19 GLU Chi-restraints excluded: chain v residue 28 ASN Chi-restraints excluded: chain v residue 54 SER Chi-restraints excluded: chain w residue 70 LEU Chi-restraints excluded: chain w residue 109 GLU Chi-restraints excluded: chain y residue 43 LEU Chi-restraints excluded: chain z residue 42 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 802 random chunks: chunk 260 optimal weight: 2.9990 chunk 698 optimal weight: 5.9990 chunk 153 optimal weight: 9.9990 chunk 455 optimal weight: 9.9990 chunk 191 optimal weight: 0.9990 chunk 775 optimal weight: 30.0000 chunk 644 optimal weight: 9.9990 chunk 359 optimal weight: 5.9990 chunk 64 optimal weight: 10.0000 chunk 256 optimal weight: 0.9980 chunk 407 optimal weight: 1.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 250 ASN 2 27 ASN ** 2 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 26 GLN H 230 ASN ** H 317 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 25 HIS ** L 56 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 58 ASN ** Z 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 70 GLN ** p 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 12 GLN ** r 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 11 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.2795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.244 69654 Z= 0.533 Angle : 1.546 50.602 94166 Z= 1.004 Chirality : 0.308 6.382 10192 Planarity : 0.004 0.055 11749 Dihedral : 11.558 169.212 10573 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 11.20 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.32 % Favored : 96.66 % Rotamer: Outliers : 2.17 % Allowed : 12.02 % Favored : 85.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.46 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: 0.18 (0.09), residues: 8122 helix: 0.86 (0.08), residues: 4291 sheet: -0.95 (0.25), residues: 392 loop : -0.62 (0.11), residues: 3439 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP Y 85 HIS 0.008 0.001 HIS M 30 PHE 0.031 0.001 PHE N 292 TYR 0.023 0.001 TYR M 406 ARG 0.009 0.000 ARG V 103 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16244 Ramachandran restraints generated. 8122 Oldfield, 0 Emsley, 8122 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1368 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 1212 time to evaluate : 6.132 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 16 LYS cc_start: 0.7071 (OUTLIER) cc_final: 0.6661 (mttp) REVERT: 2 153 MET cc_start: 0.8646 (ppp) cc_final: 0.8067 (ppp) REVERT: 3 122 MET cc_start: 0.9100 (mmt) cc_final: 0.8803 (mmt) REVERT: 3 254 MET cc_start: 0.8616 (ttp) cc_final: 0.8188 (ttp) REVERT: 3 403 ASP cc_start: 0.8762 (t0) cc_final: 0.8340 (t0) REVERT: 3 640 ASN cc_start: 0.8022 (t0) cc_final: 0.7554 (t0) REVERT: 3 641 TYR cc_start: 0.8722 (m-80) cc_final: 0.8429 (m-80) REVERT: 4 9 GLU cc_start: 0.8891 (tt0) cc_final: 0.8552 (mp0) REVERT: 4 403 ASP cc_start: 0.8597 (t0) cc_final: 0.8360 (t0) REVERT: 5 15 ASN cc_start: 0.7515 (t0) cc_final: 0.6951 (t0) REVERT: 6 70 ASP cc_start: 0.9119 (t70) cc_final: 0.8832 (t0) REVERT: 6 162 GLN cc_start: 0.8705 (tt0) cc_final: 0.8387 (mm110) REVERT: 6 164 GLN cc_start: 0.9295 (mt0) cc_final: 0.8996 (mt0) REVERT: 9 78 ILE cc_start: 0.9328 (OUTLIER) cc_final: 0.9092 (pp) REVERT: A 1 MET cc_start: 0.7570 (tpp) cc_final: 0.7328 (tpp) REVERT: A 4 MET cc_start: 0.8116 (mtm) cc_final: 0.7872 (mtt) REVERT: A 32 GLU cc_start: 0.7995 (tp30) cc_final: 0.7239 (mt-10) REVERT: H 62 ARG cc_start: 0.7878 (ptt90) cc_final: 0.7024 (ptt180) REVERT: H 170 GLU cc_start: 0.8874 (tt0) cc_final: 0.8542 (tt0) REVERT: H 224 PHE cc_start: 0.7784 (OUTLIER) cc_final: 0.7254 (m-80) REVERT: H 251 MET cc_start: 0.8393 (mmm) cc_final: 0.7875 (mtm) REVERT: J 98 LEU cc_start: 0.7466 (pp) cc_final: 0.7178 (mt) REVERT: J 101 PHE cc_start: 0.7779 (m-80) cc_final: 0.7451 (m-80) REVERT: J 128 TYR cc_start: 0.8719 (m-80) cc_final: 0.8333 (m-80) REVERT: K 20 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8512 (mp) REVERT: K 22 TYR cc_start: 0.8922 (m-80) cc_final: 0.8178 (m-80) REVERT: K 37 MET cc_start: 0.9199 (tpp) cc_final: 0.8911 (tpp) REVERT: K 91 GLN cc_start: 0.8626 (pm20) cc_final: 0.8281 (pm20) REVERT: L 22 ILE cc_start: 0.8346 (tp) cc_final: 0.8137 (tt) REVERT: L 29 PHE cc_start: 0.6792 (OUTLIER) cc_final: 0.4968 (t80) REVERT: L 60 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7983 (mt-10) REVERT: L 74 LEU cc_start: 0.8831 (tt) cc_final: 0.8626 (tp) REVERT: L 88 MET cc_start: 0.8587 (mmm) cc_final: 0.8345 (mmm) REVERT: L 140 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8294 (tt) REVERT: L 366 MET cc_start: 0.9164 (mtp) cc_final: 0.8896 (mtm) REVERT: L 540 MET cc_start: 0.7841 (mtm) cc_final: 0.7060 (ptm) REVERT: L 588 PHE cc_start: 0.8995 (m-80) cc_final: 0.8379 (m-10) REVERT: M 195 MET cc_start: 0.8683 (tpt) cc_final: 0.8350 (tpp) REVERT: M 340 ARG cc_start: 0.9131 (mtm110) cc_final: 0.8922 (mtm110) REVERT: N 10 LEU cc_start: 0.9124 (mt) cc_final: 0.8827 (mm) REVERT: N 11 MET cc_start: 0.7990 (mmp) cc_final: 0.7206 (tmm) REVERT: N 14 MET cc_start: 0.8390 (mtp) cc_final: 0.7732 (mmt) REVERT: N 21 MET cc_start: 0.8757 (mmm) cc_final: 0.8399 (mmm) REVERT: N 225 THR cc_start: 0.8580 (p) cc_final: 0.8261 (m) REVERT: N 251 MET cc_start: 0.9164 (mtp) cc_final: 0.8903 (mtp) REVERT: N 276 ILE cc_start: 0.8819 (mm) cc_final: 0.8452 (mm) REVERT: V 2 LYS cc_start: 0.6610 (tttp) cc_final: 0.6200 (tttp) REVERT: V 16 GLU cc_start: 0.6320 (tt0) cc_final: 0.6049 (mt-10) REVERT: V 114 CYS cc_start: 0.8452 (OUTLIER) cc_final: 0.7950 (t) REVERT: V 119 LEU cc_start: 0.8166 (mt) cc_final: 0.7709 (tp) REVERT: V 139 LYS cc_start: 0.7728 (ptmm) cc_final: 0.6943 (ptpp) REVERT: W 102 GLU cc_start: 0.8605 (mm-30) cc_final: 0.8219 (mt-10) REVERT: X 37 MET cc_start: 0.7159 (mtt) cc_final: 0.6381 (tpt) REVERT: X 88 GLU cc_start: 0.6151 (pm20) cc_final: 0.5838 (pm20) REVERT: Y 15 GLN cc_start: 0.6945 (pm20) cc_final: 0.6124 (tt0) REVERT: Y 133 ASP cc_start: 0.7374 (m-30) cc_final: 0.7053 (t70) REVERT: Y 141 TYR cc_start: 0.8581 (m-80) cc_final: 0.8296 (m-80) REVERT: Y 169 TRP cc_start: 0.8791 (OUTLIER) cc_final: 0.8462 (m-90) REVERT: Y 171 MET cc_start: 0.7030 (OUTLIER) cc_final: 0.6817 (mtm) REVERT: Z 42 ARG cc_start: 0.7271 (mtp-110) cc_final: 0.6955 (ttp-110) REVERT: Z 72 ASP cc_start: 0.8317 (p0) cc_final: 0.7923 (p0) REVERT: Z 76 CYS cc_start: 0.8514 (m) cc_final: 0.8145 (m) REVERT: Z 121 ARG cc_start: 0.8791 (ttm110) cc_final: 0.7867 (tpp-160) REVERT: b 78 GLU cc_start: 0.8039 (mm-30) cc_final: 0.7393 (mp0) REVERT: d 224 ARG cc_start: 0.8504 (mtp85) cc_final: 0.8047 (mmt-90) REVERT: d 268 ARG cc_start: 0.6627 (ppp-140) cc_final: 0.6094 (ttp-110) REVERT: d 325 ARG cc_start: 0.6750 (ptt180) cc_final: 0.6059 (tpt90) REVERT: d 327 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8454 (tp) REVERT: e 54 ILE cc_start: 0.8452 (OUTLIER) cc_final: 0.8084 (mp) REVERT: e 74 LYS cc_start: 0.8586 (mttp) cc_final: 0.8138 (ttpt) REVERT: f 69 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.7274 (mp0) REVERT: g 22 ARG cc_start: 0.7823 (mmm160) cc_final: 0.7471 (ptp-110) REVERT: g 54 SER cc_start: 0.8716 (p) cc_final: 0.8459 (t) REVERT: g 67 LYS cc_start: 0.8606 (mttt) cc_final: 0.8349 (mtpp) REVERT: h 109 GLU cc_start: 0.8512 (tt0) cc_final: 0.8249 (tt0) REVERT: i 21 ARG cc_start: 0.7252 (ttm-80) cc_final: 0.7006 (ttm110) REVERT: i 101 LYS cc_start: 0.8123 (mmmm) cc_final: 0.7765 (mmmt) REVERT: i 133 LYS cc_start: 0.8199 (mptm) cc_final: 0.7748 (mtpt) REVERT: k 16 LYS cc_start: 0.7823 (mttt) cc_final: 0.7385 (tttt) REVERT: k 185 LYS cc_start: 0.8497 (mtmp) cc_final: 0.8037 (tmtt) REVERT: k 192 MET cc_start: 0.8456 (mtt) cc_final: 0.8178 (mmt) REVERT: k 236 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7877 (mt-10) REVERT: l 4 ASP cc_start: 0.8661 (t0) cc_final: 0.8436 (t70) REVERT: l 53 LYS cc_start: 0.8664 (pttm) cc_final: 0.8232 (tptt) REVERT: l 60 GLU cc_start: 0.8736 (mt-10) cc_final: 0.8416 (mm-30) REVERT: l 90 LYS cc_start: 0.8605 (mtmt) cc_final: 0.8345 (mtmm) REVERT: m 43 MET cc_start: 0.8348 (mtp) cc_final: 0.8078 (mtm) REVERT: m 82 ARG cc_start: 0.7385 (mpp80) cc_final: 0.7007 (mmp-170) REVERT: n 71 LYS cc_start: 0.7734 (ttmt) cc_final: 0.6544 (tppt) REVERT: n 72 TRP cc_start: 0.7053 (m100) cc_final: 0.5984 (m-10) REVERT: o 45 ASP cc_start: 0.9101 (t70) cc_final: 0.8762 (t0) REVERT: o 107 LYS cc_start: 0.7911 (mtpt) cc_final: 0.7028 (mmtm) REVERT: o 111 GLU cc_start: 0.8740 (pm20) cc_final: 0.8501 (pm20) REVERT: p 6 GLU cc_start: 0.7522 (mt-10) cc_final: 0.7106 (pt0) REVERT: p 109 ASP cc_start: 0.8013 (m-30) cc_final: 0.7723 (m-30) REVERT: q 8 ASP cc_start: 0.8861 (t0) cc_final: 0.8595 (t0) REVERT: q 23 ASN cc_start: 0.8255 (t0) cc_final: 0.7793 (t0) REVERT: q 37 VAL cc_start: 0.7915 (p) cc_final: 0.7586 (m) REVERT: q 81 ARG cc_start: 0.8400 (OUTLIER) cc_final: 0.7846 (ttm110) REVERT: q 108 SER cc_start: 0.8344 (t) cc_final: 0.7551 (p) REVERT: q 130 GLU cc_start: 0.8229 (tm-30) cc_final: 0.7983 (mm-30) REVERT: r 3 TYR cc_start: 0.7371 (m-80) cc_final: 0.7124 (m-80) REVERT: s 27 ASP cc_start: 0.7310 (m-30) cc_final: 0.6845 (t0) REVERT: s 47 ASP cc_start: 0.7969 (t0) cc_final: 0.7658 (t0) REVERT: t 67 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7754 (tp30) REVERT: t 77 GLN cc_start: 0.8301 (mt0) cc_final: 0.8005 (mt0) REVERT: t 141 GLU cc_start: 0.6467 (pt0) cc_final: 0.6257 (pp20) REVERT: u 8 GLU cc_start: 0.7951 (tp30) cc_final: 0.7358 (pt0) REVERT: u 24 GLN cc_start: 0.8746 (OUTLIER) cc_final: 0.7846 (mp10) REVERT: v 15 LYS cc_start: 0.4663 (mtmp) cc_final: 0.4333 (mttp) REVERT: v 57 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7188 (tm-30) REVERT: v 90 ASP cc_start: 0.7629 (t0) cc_final: 0.7333 (t0) REVERT: v 92 SER cc_start: 0.8010 (p) cc_final: 0.7309 (p) REVERT: v 115 MET cc_start: 0.7675 (mmm) cc_final: 0.7116 (mmm) REVERT: v 149 GLU cc_start: 0.7577 (tt0) cc_final: 0.7223 (tm-30) REVERT: w 56 TRP cc_start: 0.8488 (t60) cc_final: 0.7771 (t60) REVERT: w 70 LEU cc_start: 0.8248 (mp) cc_final: 0.7981 (mm) REVERT: w 74 SER cc_start: 0.9047 (m) cc_final: 0.8789 (m) REVERT: w 85 MET cc_start: 0.8240 (mtt) cc_final: 0.7889 (mmm) REVERT: w 94 GLU cc_start: 0.7642 (mt-10) cc_final: 0.6848 (pt0) REVERT: x 5 GLN cc_start: 0.7455 (mt0) cc_final: 0.7220 (mt0) REVERT: x 37 GLU cc_start: 0.8382 (tt0) cc_final: 0.7874 (tp30) REVERT: y 28 ARG cc_start: 0.7175 (mmm-85) cc_final: 0.6811 (mtp180) REVERT: y 33 LYS cc_start: 0.8302 (mtmm) cc_final: 0.7734 (mmtt) REVERT: y 44 TYR cc_start: 0.9113 (m-80) cc_final: 0.8798 (m-80) outliers start: 156 outliers final: 93 residues processed: 1312 average time/residue: 0.6744 time to fit residues: 1502.6607 Evaluate side-chains 1257 residues out of total 7189 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 1149 time to evaluate : 5.767 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 16 LYS Chi-restraints excluded: chain 1 residue 21 ILE Chi-restraints excluded: chain 1 residue 297 VAL Chi-restraints excluded: chain 1 residue 418 LEU Chi-restraints excluded: chain 2 residue 127 LYS Chi-restraints excluded: chain 3 residue 17 SER Chi-restraints excluded: chain 3 residue 115 ASP Chi-restraints excluded: chain 3 residue 159 CYS Chi-restraints excluded: chain 3 residue 367 THR Chi-restraints excluded: chain 3 residue 636 VAL Chi-restraints excluded: chain 3 residue 652 VAL Chi-restraints excluded: chain 3 residue 659 ASP Chi-restraints excluded: chain 3 residue 669 LYS Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 88 GLU Chi-restraints excluded: chain 4 residue 226 GLU Chi-restraints excluded: chain 4 residue 279 ASP Chi-restraints excluded: chain 4 residue 410 MET Chi-restraints excluded: chain 4 residue 418 ILE Chi-restraints excluded: chain 5 residue 49 GLU Chi-restraints excluded: chain 6 residue 34 ASP Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 103 VAL Chi-restraints excluded: chain 9 residue 11 SER Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 83 CYS Chi-restraints excluded: chain A residue 3 LEU Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 90 MET Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 22 LEU Chi-restraints excluded: chain H residue 73 LEU Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain H residue 133 LEU Chi-restraints excluded: chain H residue 224 PHE Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 259 PHE Chi-restraints excluded: chain J residue 10 SER Chi-restraints excluded: chain J residue 54 LEU Chi-restraints excluded: chain J residue 106 TYR Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 20 LEU Chi-restraints excluded: chain K residue 25 HIS Chi-restraints excluded: chain L residue 29 PHE Chi-restraints excluded: chain L residue 30 THR Chi-restraints excluded: chain L residue 73 THR Chi-restraints excluded: chain L residue 77 SER Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 163 ASP Chi-restraints excluded: chain L residue 387 THR Chi-restraints excluded: chain L residue 393 ASP Chi-restraints excluded: chain L residue 562 LEU Chi-restraints excluded: chain M residue 98 MET Chi-restraints excluded: chain M residue 138 ASN Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 49 ASN Chi-restraints excluded: chain N residue 85 THR Chi-restraints excluded: chain N residue 152 ASP Chi-restraints excluded: chain N residue 200 MET Chi-restraints excluded: chain V residue 3 THR Chi-restraints excluded: chain V residue 26 SER Chi-restraints excluded: chain V residue 49 LEU Chi-restraints excluded: chain V residue 114 CYS Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain Y residue 88 ILE Chi-restraints excluded: chain Y residue 169 TRP Chi-restraints excluded: chain Y residue 171 MET Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain a residue 53 ASP Chi-restraints excluded: chain c residue 122 PHE Chi-restraints excluded: chain d residue 195 SER Chi-restraints excluded: chain d residue 196 LEU Chi-restraints excluded: chain d residue 200 THR Chi-restraints excluded: chain d residue 254 LEU Chi-restraints excluded: chain d residue 327 LEU Chi-restraints excluded: chain e residue 54 ILE Chi-restraints excluded: chain e residue 57 CYS Chi-restraints excluded: chain e residue 90 LEU Chi-restraints excluded: chain f residue 69 GLU Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain i residue 96 ASP Chi-restraints excluded: chain i residue 138 VAL Chi-restraints excluded: chain j residue 72 CYS Chi-restraints excluded: chain k residue 14 THR Chi-restraints excluded: chain k residue 18 MET Chi-restraints excluded: chain k residue 60 ASP Chi-restraints excluded: chain k residue 78 SER Chi-restraints excluded: chain k residue 160 VAL Chi-restraints excluded: chain l residue 55 CYS Chi-restraints excluded: chain n residue 23 ILE Chi-restraints excluded: chain n residue 26 THR Chi-restraints excluded: chain p residue 36 LEU Chi-restraints excluded: chain p residue 83 THR Chi-restraints excluded: chain q residue 81 ARG Chi-restraints excluded: chain r residue 68 ILE Chi-restraints excluded: chain r residue 119 MET Chi-restraints excluded: chain s residue 45 MET Chi-restraints excluded: chain t residue 47 PHE Chi-restraints excluded: chain t residue 67 GLU Chi-restraints excluded: chain t residue 153 LEU Chi-restraints excluded: chain u residue 24 GLN Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain v residue 5 THR Chi-restraints excluded: chain v residue 19 GLU Chi-restraints excluded: chain v residue 28 ASN Chi-restraints excluded: chain w residue 109 GLU Chi-restraints excluded: chain z residue 42 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/iotbx/cli_parser.py", line 944, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/programs/real_space_refine.py", line 189, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 700, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 764, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 60.5715 > 50: distance: 49 - 55: 11.704 distance: 55 - 56: 12.287 distance: 55 - 61: 19.553 distance: 56 - 57: 24.582 distance: 56 - 59: 29.960 distance: 57 - 58: 23.952 distance: 57 - 62: 31.348 distance: 59 - 60: 16.743 distance: 60 - 61: 22.727 distance: 62 - 63: 8.135 distance: 63 - 64: 29.413 distance: 64 - 65: 22.718 distance: 64 - 66: 15.144 distance: 66 - 67: 9.653 distance: 67 - 68: 16.454 distance: 67 - 70: 5.170 distance: 68 - 69: 13.073 distance: 68 - 77: 23.578 distance: 70 - 71: 25.591 distance: 71 - 72: 3.945 distance: 72 - 73: 4.329 distance: 78 - 79: 11.662 distance: 78 - 81: 11.766 distance: 79 - 80: 22.805 distance: 79 - 86: 13.991 distance: 81 - 82: 22.042 distance: 82 - 83: 5.844 distance: 83 - 84: 11.624 distance: 84 - 85: 7.079 distance: 86 - 87: 11.319 distance: 87 - 88: 8.052 distance: 87 - 90: 7.299 distance: 88 - 89: 22.269 distance: 88 - 98: 14.131 distance: 90 - 91: 9.475 distance: 91 - 92: 4.671 distance: 91 - 93: 3.575 distance: 92 - 94: 7.866 distance: 93 - 95: 8.823 distance: 94 - 96: 4.989 distance: 95 - 96: 6.132 distance: 96 - 97: 7.788 distance: 98 - 99: 19.530 distance: 99 - 100: 7.167 distance: 99 - 102: 33.285 distance: 100 - 101: 37.637 distance: 100 - 109: 18.126 distance: 102 - 103: 26.572 distance: 103 - 104: 11.851 distance: 104 - 105: 5.734 distance: 105 - 106: 9.316 distance: 106 - 107: 24.191 distance: 106 - 108: 25.209 distance: 109 - 110: 23.241 distance: 110 - 111: 15.599 distance: 110 - 113: 60.571 distance: 111 - 112: 46.387 distance: 111 - 114: 34.204 distance: 114 - 115: 17.093 distance: 115 - 116: 22.057 distance: 116 - 117: 33.604 distance: 116 - 118: 25.872 distance: 118 - 119: 9.114 distance: 119 - 120: 15.644 distance: 119 - 122: 24.824 distance: 120 - 121: 14.909 distance: 120 - 130: 8.827 distance: 122 - 123: 3.840 distance: 123 - 124: 9.294 distance: 123 - 125: 3.205 distance: 124 - 126: 6.128 distance: 125 - 127: 3.577 distance: 126 - 128: 7.453 distance: 127 - 128: 9.241 distance: 128 - 129: 8.628 distance: 130 - 131: 16.868 distance: 131 - 132: 10.807 distance: 131 - 134: 11.004 distance: 132 - 133: 18.878 distance: 132 - 138: 15.305 distance: 134 - 135: 3.167 distance: 135 - 136: 16.208 distance: 135 - 137: 10.885