Starting phenix.real_space_refine on Mon Mar 25 10:10:04 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lb6_23264/03_2024/7lb6_23264.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lb6_23264/03_2024/7lb6_23264.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.16 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lb6_23264/03_2024/7lb6_23264.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lb6_23264/03_2024/7lb6_23264.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lb6_23264/03_2024/7lb6_23264.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lb6_23264/03_2024/7lb6_23264.pdb" } resolution = 3.16 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= 0.007 sd= 0.222 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: 4 Type Number sf(0) Gaussians S 348 5.16 5 C 29856 2.51 5 N 8676 2.21 5 O 8880 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 19": "OE1" <-> "OE2" Residue "A ASP 41": "OD1" <-> "OD2" Residue "A ASP 54": "OD1" <-> "OD2" Residue "A ASP 90": "OD1" <-> "OD2" Residue "A ASP 104": "OD1" <-> "OD2" Residue "A GLU 229": "OE1" <-> "OE2" Residue "A TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 279": "OE1" <-> "OE2" Residue "B ASP 301": "OD1" <-> "OD2" Residue "B ASP 314": "OD1" <-> "OD2" Residue "B ASP 350": "OD1" <-> "OD2" Residue "B ASP 364": "OD1" <-> "OD2" Residue "B GLU 489": "OE1" <-> "OE2" Residue "B TYR 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 539": "OE1" <-> "OE2" Residue "C ASP 561": "OD1" <-> "OD2" Residue "C ASP 574": "OD1" <-> "OD2" Residue "C ASP 610": "OD1" <-> "OD2" Residue "C ASP 624": "OD1" <-> "OD2" Residue "C GLU 749": "OE1" <-> "OE2" Residue "C TYR 770": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 799": "OE1" <-> "OE2" Residue "D ASP 821": "OD1" <-> "OD2" Residue "D ASP 834": "OD1" <-> "OD2" Residue "D ASP 870": "OD1" <-> "OD2" Residue "D ASP 884": "OD1" <-> "OD2" Residue "D GLU 1009": "OE1" <-> "OE2" Residue "D TYR 1030": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 1059": "OE1" <-> "OE2" Residue "E ASP 1081": "OD1" <-> "OD2" Residue "E ASP 1094": "OD1" <-> "OD2" Residue "E ASP 1130": "OD1" <-> "OD2" Residue "E ASP 1144": "OD1" <-> "OD2" Residue "E GLU 1269": "OE1" <-> "OE2" Residue "E TYR 1290": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 1319": "OE1" <-> "OE2" Residue "F ASP 1341": "OD1" <-> "OD2" Residue "F ASP 1354": "OD1" <-> "OD2" Residue "F ASP 1390": "OD1" <-> "OD2" Residue "F ASP 1404": "OD1" <-> "OD2" Residue "F GLU 1529": "OE1" <-> "OE2" Residue "F TYR 1550": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 1579": "OE1" <-> "OE2" Residue "G ASP 1601": "OD1" <-> "OD2" Residue "G ASP 1614": "OD1" <-> "OD2" Residue "G ASP 1650": "OD1" <-> "OD2" Residue "G ASP 1664": "OD1" <-> "OD2" Residue "G GLU 1789": "OE1" <-> "OE2" Residue "G TYR 1810": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 1839": "OE1" <-> "OE2" Residue "H ASP 1861": "OD1" <-> "OD2" Residue "H ASP 1874": "OD1" <-> "OD2" Residue "H ASP 1910": "OD1" <-> "OD2" Residue "H ASP 1924": "OD1" <-> "OD2" Residue "H GLU 2049": "OE1" <-> "OE2" Residue "H TYR 2070": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 2099": "OE1" <-> "OE2" Residue "I ASP 2121": "OD1" <-> "OD2" Residue "I ASP 2134": "OD1" <-> "OD2" Residue "I ASP 2170": "OD1" <-> "OD2" Residue "I ASP 2184": "OD1" <-> "OD2" Residue "I GLU 2309": "OE1" <-> "OE2" Residue "I TYR 2330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 2359": "OE1" <-> "OE2" Residue "J ASP 2381": "OD1" <-> "OD2" Residue "J ASP 2394": "OD1" <-> "OD2" Residue "J ASP 2430": "OD1" <-> "OD2" Residue "J ASP 2444": "OD1" <-> "OD2" Residue "J GLU 2569": "OE1" <-> "OE2" Residue "J TYR 2590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 2619": "OE1" <-> "OE2" Residue "K ASP 2641": "OD1" <-> "OD2" Residue "K ASP 2654": "OD1" <-> "OD2" Residue "K ASP 2690": "OD1" <-> "OD2" Residue "K ASP 2704": "OD1" <-> "OD2" Residue "K GLU 2829": "OE1" <-> "OE2" Residue "K TYR 2850": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 2879": "OE1" <-> "OE2" Residue "L ASP 2901": "OD1" <-> "OD2" Residue "L ASP 2914": "OD1" <-> "OD2" Residue "L ASP 2950": "OD1" <-> "OD2" Residue "L ASP 2964": "OD1" <-> "OD2" Residue "L GLU 3089": "OE1" <-> "OE2" Residue "L TYR 3110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 27": "NH1" <-> "NH2" Residue "M GLU 31": "OE1" <-> "OE2" Residue "M GLU 41": "OE1" <-> "OE2" Residue "M ASP 94": "OD1" <-> "OD2" Residue "M ASP 97": "OD1" <-> "OD2" Residue "M GLU 107": "OE1" <-> "OE2" Residue "M GLU 129": "OE1" <-> "OE2" Residue "M GLU 129": "OE1" <-> "OE2" Residue "M ARG 241": "NH1" <-> "NH2" Residue "M ARG 244": "NH1" <-> "NH2" Residue "M TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 282": "OD1" <-> "OD2" Residue "N GLU 287": "OE1" <-> "OE2" Residue "N ARG 290": "NH1" <-> "NH2" Residue "N GLU 294": "OE1" <-> "OE2" Residue "N GLU 304": "OE1" <-> "OE2" Residue "N ASP 309": "OD1" <-> "OD2" Residue "N ASP 357": "OD1" <-> "OD2" Residue "N ASP 360": "OD1" <-> "OD2" Residue "N GLU 370": "OE1" <-> "OE2" Residue "N ASP 371": "OD1" <-> "OD2" Residue "N GLU 392": "OE1" <-> "OE2" Residue "N GLU 392": "OE1" <-> "OE2" Residue "N ARG 504": "NH1" <-> "NH2" Residue "N ARG 507": "NH1" <-> "NH2" Residue "N TYR 516": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 553": "NH1" <-> "NH2" Residue "O GLU 557": "OE1" <-> "OE2" Residue "O GLU 567": "OE1" <-> "OE2" Residue "O ASP 620": "OD1" <-> "OD2" Residue "O ASP 623": "OD1" <-> "OD2" Residue "O GLU 633": "OE1" <-> "OE2" Residue "O GLU 655": "OE1" <-> "OE2" Residue "O GLU 655": "OE1" <-> "OE2" Residue "O ASP 715": "OD1" <-> "OD2" Residue "O ARG 767": "NH1" <-> "NH2" Residue "O ARG 770": "NH1" <-> "NH2" Residue "O TYR 779": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 787": "OE1" <-> "OE2" Residue "P ARG 816": "NH1" <-> "NH2" Residue "P GLU 830": "OE1" <-> "OE2" Residue "P ASP 883": "OD1" <-> "OD2" Residue "P ASP 886": "OD1" <-> "OD2" Residue "P GLU 896": "OE1" <-> "OE2" Residue "P GLU 918": "OE1" <-> "OE2" Residue "P GLU 918": "OE1" <-> "OE2" Residue "P ARG 1030": "NH1" <-> "NH2" Residue "P ARG 1033": "NH1" <-> "NH2" Residue "P TYR 1042": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 1076": "OE1" <-> "OE2" Residue "Q ARG 1079": "NH1" <-> "NH2" Residue "Q GLU 1083": "OE1" <-> "OE2" Residue "Q GLU 1093": "OE1" <-> "OE2" Residue "Q ASP 1110": "OD1" <-> "OD2" Residue "Q ASP 1146": "OD1" <-> "OD2" Residue "Q ASP 1149": "OD1" <-> "OD2" Residue "Q GLU 1159": "OE1" <-> "OE2" Residue "Q GLU 1181": "OE1" <-> "OE2" Residue "Q GLU 1181": "OE1" <-> "OE2" Residue "Q ARG 1293": "NH1" <-> "NH2" Residue "Q ARG 1296": "NH1" <-> "NH2" Residue "Q TYR 1305": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 1342": "NH1" <-> "NH2" Residue "R GLU 1356": "OE1" <-> "OE2" Residue "R ASP 1361": "OD1" <-> "OD2" Residue "R ASP 1409": "OD1" <-> "OD2" Residue "R GLU 1422": "OE1" <-> "OE2" Residue "R ASP 1423": "OD1" <-> "OD2" Residue "R GLU 1444": "OE1" <-> "OE2" Residue "R GLU 1444": "OE1" <-> "OE2" Residue "R ARG 1556": "NH1" <-> "NH2" Residue "R ARG 1559": "NH1" <-> "NH2" Residue "R TYR 1568": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 1576": "OE1" <-> "OE2" Residue "S ARG 1605": "NH1" <-> "NH2" Residue "S GLU 1619": "OE1" <-> "OE2" Residue "S ASP 1624": "OD1" <-> "OD2" Residue "S ASP 1672": "OD1" <-> "OD2" Residue "S GLU 1685": "OE1" <-> "OE2" Residue "S GLU 1707": "OE1" <-> "OE2" Residue "S GLU 1707": "OE1" <-> "OE2" Residue "S ARG 1819": "NH1" <-> "NH2" Residue "S ARG 1822": "NH1" <-> "NH2" Residue "S TYR 1831": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 1833": "OD1" <-> "OD2" Residue "T ASP 1860": "OD1" <-> "OD2" Residue "T GLU 1865": "OE1" <-> "OE2" Residue "T ARG 1868": "NH1" <-> "NH2" Residue "T GLU 1872": "OE1" <-> "OE2" Residue "T GLU 1882": "OE1" <-> "OE2" Residue "T ASP 1899": "OD1" <-> "OD2" Residue "T ASP 1935": "OD1" <-> "OD2" Residue "T GLU 1948": "OE1" <-> "OE2" Residue "T GLU 1970": "OE1" <-> "OE2" Residue "T GLU 1970": "OE1" <-> "OE2" Residue "T ARG 2082": "NH1" <-> "NH2" Residue "T ARG 2085": "NH1" <-> "NH2" Residue "T TYR 2094": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 2102": "OE1" <-> "OE2" Residue "U ARG 2131": "NH1" <-> "NH2" Residue "U GLU 2135": "OE1" <-> "OE2" Residue "U GLU 2145": "OE1" <-> "OE2" Residue "U ASP 2198": "OD1" <-> "OD2" Residue "U ASP 2201": "OD1" <-> "OD2" Residue "U GLU 2211": "OE1" <-> "OE2" Residue "U ASP 2212": "OD1" <-> "OD2" Residue "U GLU 2233": "OE1" <-> "OE2" Residue "U GLU 2233": "OE1" <-> "OE2" Residue "U ASP 2293": "OD1" <-> "OD2" Residue "U ARG 2345": "NH1" <-> "NH2" Residue "U ARG 2348": "NH1" <-> "NH2" Residue "U TYR 2357": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 2394": "NH1" <-> "NH2" Residue "V GLU 2398": "OE1" <-> "OE2" Residue "V GLU 2408": "OE1" <-> "OE2" Residue "V ASP 2413": "OD1" <-> "OD2" Residue "V ASP 2461": "OD1" <-> "OD2" Residue "V GLU 2474": "OE1" <-> "OE2" Residue "V ASP 2475": "OD1" <-> "OD2" Residue "V GLU 2496": "OE1" <-> "OE2" Residue "V GLU 2496": "OE1" <-> "OE2" Residue "V ARG 2608": "NH1" <-> "NH2" Residue "V ARG 2611": "NH1" <-> "NH2" Residue "V TYR 2620": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 2628": "OE1" <-> "OE2" Residue "W GLU 2654": "OE1" <-> "OE2" Residue "W ARG 2657": "NH1" <-> "NH2" Residue "W GLU 2661": "OE1" <-> "OE2" Residue "W GLU 2671": "OE1" <-> "OE2" Residue "W ASP 2724": "OD1" <-> "OD2" Residue "W GLU 2737": "OE1" <-> "OE2" Residue "W ASP 2738": "OD1" <-> "OD2" Residue "W GLU 2759": "OE1" <-> "OE2" Residue "W GLU 2759": "OE1" <-> "OE2" Residue "W GLU 2776": "OE1" <-> "OE2" Residue "W ARG 2871": "NH1" <-> "NH2" Residue "W ARG 2874": "NH1" <-> "NH2" Residue "W TYR 2883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 2891": "OE1" <-> "OE2" Residue "X ARG 2920": "NH1" <-> "NH2" Residue "X ASP 2987": "OD1" <-> "OD2" Residue "X ASP 2990": "OD1" <-> "OD2" Residue "X GLU 3000": "OE1" <-> "OE2" Residue "X ASP 3001": "OD1" <-> "OD2" Residue "X GLU 3022": "OE1" <-> "OE2" Residue "X GLU 3022": "OE1" <-> "OE2" Residue "X ASP 3082": "OD1" <-> "OD2" Residue "X ARG 3134": "NH1" <-> "NH2" Residue "X ARG 3137": "NH1" <-> "NH2" Residue "X TYR 3146": "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: 47760 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "B" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "C" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "D" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "E" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "F" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "G" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "H" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "I" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "J" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "K" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "L" Number of atoms: 1968 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 260, 1968 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 11, 'TRANS': 248} Chain: "M" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "N" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "O" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "P" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "Q" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "R" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "S" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "T" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "U" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "V" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "W" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Chain: "X" Number of atoms: 2012 Number of conformers: 2 Conformer: "B" Number of residues, atoms: 263, 1972 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 253} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Conformer: "C" Number of residues, atoms: 4, 40 Classifications: {'peptide': 4} Link IDs: {'TRANS': 3} Chain breaks: 3 Residues with excluded nonbonded symmetry interactions: 6276 residue: pdb=" N APRO A 1 " occ=0.56 ... (5 atoms not shown) pdb=" CD APRO A 1 " occ=0.36 residue: pdb=" N APHE A 2 " occ=0.56 ... (9 atoms not shown) pdb=" CZ APHE A 2 " occ=0.36 residue: pdb=" N ASER A 3 " occ=0.75 ... (4 atoms not shown) pdb=" OG ASER A 3 " occ=0.75 residue: pdb=" N AVAL A 4 " occ=0.75 ... (5 atoms not shown) pdb=" CG2AVAL A 4 " occ=0.75 residue: pdb=" N ALYS A 5 " occ=0.75 ... (7 atoms not shown) pdb=" NZ ALYS A 5 " occ=0.75 residue: pdb=" N AVAL A 6 " occ=0.75 ... (5 atoms not shown) pdb=" CG2AVAL A 6 " occ=0.75 residue: pdb=" N AGLY A 7 " occ=0.75 ... (2 atoms not shown) pdb=" O AGLY A 7 " occ=0.75 residue: pdb=" N ALEU A 8 " occ=0.75 ... (6 atoms not shown) pdb=" CD2ALEU A 8 " occ=0.75 residue: pdb=" N AALA A 9 " occ=0.75 ... (3 atoms not shown) pdb=" CB AALA A 9 " occ=0.75 residue: pdb=" N AGLN A 10 " occ=0.75 ... (7 atoms not shown) pdb=" NE2AGLN A 10 " occ=0.75 residue: pdb=" N AVAL A 11 " occ=0.75 ... (5 atoms not shown) pdb=" CG2AVAL A 11 " occ=0.75 residue: pdb=" N ALEU A 12 " occ=0.75 ... (6 atoms not shown) pdb=" CD2ALEU A 12 " occ=0.75 ... (remaining 6264 not shown) Time building chain proxies: 24.62, per 1000 atoms: 0.52 Number of scatterers: 47760 At special positions: 0 Unit cell: (125.488, 118.404, 107.272, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 348 16.00 O 8880 8.00 N 8676 7.00 C 29856 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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=0, symmetry=0 Time building additional restraints: 17.65 Conformation dependent library (CDL) restraints added in 8.1 seconds 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11616 Finding SS restraints... Secondary structure from input PDB file: 332 helices and 24 sheets defined 58.0% alpha, 11.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.62 Creating SS restraints... Processing helix chain 'A' and resid 1 through 10 removed outlier: 3.532A pdb=" N ALYS A 5 " --> pdb=" O APRO A 1 " (cutoff:3.500A) Processing helix chain 'A' and resid 11 through 13 No H-bonds generated for 'chain 'A' and resid 11 through 13' Processing helix chain 'A' and resid 22 through 33 Processing helix chain 'A' and resid 54 through 65 Processing helix chain 'A' and resid 77 through 87 Processing helix chain 'A' and resid 108 through 112 removed outlier: 3.651A pdb=" N APHE A 112 " --> pdb=" O ALYS A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 133 Processing helix chain 'A' and resid 149 through 169 removed outlier: 3.550A pdb=" N AASN A 168 " --> pdb=" O AARG A 164 " (cutoff:3.500A) Processing helix chain 'A' and resid 170 through 182 removed outlier: 4.272A pdb=" N APHE A 175 " --> pdb=" O AASP A 171 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ATHR A 176 " --> pdb=" O AASP A 172 " (cutoff:3.500A) Processing helix chain 'A' and resid 184 through 195 Processing helix chain 'A' and resid 209 through 219 Processing helix chain 'A' and resid 227 through 231 removed outlier: 3.832A pdb=" N AVAL A 230 " --> pdb=" O AGLY A 227 " (cutoff:3.500A) Processing helix chain 'A' and resid 235 through 249 Processing helix chain 'A' and resid 252 through 260 Processing helix chain 'B' and resid 262 through 270 Processing helix chain 'B' and resid 271 through 273 No H-bonds generated for 'chain 'B' and resid 271 through 273' Processing helix chain 'B' and resid 282 through 293 Processing helix chain 'B' and resid 314 through 325 Processing helix chain 'B' and resid 337 through 347 Processing helix chain 'B' and resid 368 through 372 removed outlier: 3.651A pdb=" N APHE B 372 " --> pdb=" O ALYS B 369 " (cutoff:3.500A) Processing helix chain 'B' and resid 382 through 393 Processing helix chain 'B' and resid 409 through 429 removed outlier: 3.550A pdb=" N AASN B 428 " --> pdb=" O AARG B 424 " (cutoff:3.500A) Processing helix chain 'B' and resid 430 through 442 removed outlier: 4.273A pdb=" N APHE B 435 " --> pdb=" O AASP B 431 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ATHR B 436 " --> pdb=" O AASP B 432 " (cutoff:3.500A) Processing helix chain 'B' and resid 444 through 455 Processing helix chain 'B' and resid 469 through 479 Processing helix chain 'B' and resid 487 through 491 removed outlier: 3.832A pdb=" N AVAL B 490 " --> pdb=" O AGLY B 487 " (cutoff:3.500A) Processing helix chain 'B' and resid 495 through 509 Processing helix chain 'B' and resid 512 through 520 Processing helix chain 'C' and resid 522 through 530 Processing helix chain 'C' and resid 531 through 533 No H-bonds generated for 'chain 'C' and resid 531 through 533' Processing helix chain 'C' and resid 542 through 553 Processing helix chain 'C' and resid 574 through 585 Processing helix chain 'C' and resid 597 through 607 Processing helix chain 'C' and resid 628 through 632 removed outlier: 3.650A pdb=" N APHE C 632 " --> pdb=" O ALYS C 629 " (cutoff:3.500A) Processing helix chain 'C' and resid 642 through 653 Processing helix chain 'C' and resid 669 through 689 removed outlier: 3.550A pdb=" N AASN C 688 " --> pdb=" O AARG C 684 " (cutoff:3.500A) Processing helix chain 'C' and resid 690 through 702 removed outlier: 4.273A pdb=" N APHE C 695 " --> pdb=" O AASP C 691 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ATHR C 696 " --> pdb=" O AASP C 692 " (cutoff:3.500A) Processing helix chain 'C' and resid 704 through 715 Processing helix chain 'C' and resid 729 through 739 Processing helix chain 'C' and resid 747 through 751 removed outlier: 3.832A pdb=" N AVAL C 750 " --> pdb=" O AGLY C 747 " (cutoff:3.500A) Processing helix chain 'C' and resid 755 through 769 Processing helix chain 'C' and resid 772 through 780 Processing helix chain 'D' and resid 782 through 790 Processing helix chain 'D' and resid 791 through 793 No H-bonds generated for 'chain 'D' and resid 791 through 793' Processing helix chain 'D' and resid 802 through 813 Processing helix chain 'D' and resid 834 through 845 Processing helix chain 'D' and resid 857 through 867 Processing helix chain 'D' and resid 888 through 892 removed outlier: 3.651A pdb=" N APHE D 892 " --> pdb=" O ALYS D 889 " (cutoff:3.500A) Processing helix chain 'D' and resid 902 through 913 Processing helix chain 'D' and resid 929 through 949 removed outlier: 3.550A pdb=" N AASN D 948 " --> pdb=" O AARG D 944 " (cutoff:3.500A) Processing helix chain 'D' and resid 950 through 962 removed outlier: 4.273A pdb=" N APHE D 955 " --> pdb=" O AASP D 951 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ATHR D 956 " --> pdb=" O AASP D 952 " (cutoff:3.500A) Processing helix chain 'D' and resid 964 through 975 Processing helix chain 'D' and resid 989 through 999 Processing helix chain 'D' and resid 1007 through 1011 removed outlier: 3.832A pdb=" N AVAL D1010 " --> pdb=" O AGLY D1007 " (cutoff:3.500A) Processing helix chain 'D' and resid 1015 through 1029 Processing helix chain 'D' and resid 1032 through 1040 Processing helix chain 'E' and resid 1042 through 1050 Processing helix chain 'E' and resid 1051 through 1053 No H-bonds generated for 'chain 'E' and resid 1051 through 1053' Processing helix chain 'E' and resid 1062 through 1073 Processing helix chain 'E' and resid 1094 through 1105 Processing helix chain 'E' and resid 1117 through 1127 Processing helix chain 'E' and resid 1148 through 1152 removed outlier: 3.651A pdb=" N APHE E1152 " --> pdb=" O ALYS E1149 " (cutoff:3.500A) Processing helix chain 'E' and resid 1162 through 1173 Processing helix chain 'E' and resid 1189 through 1209 removed outlier: 3.551A pdb=" N AASN E1208 " --> pdb=" O AARG E1204 " (cutoff:3.500A) Processing helix chain 'E' and resid 1210 through 1222 removed outlier: 4.273A pdb=" N APHE E1215 " --> pdb=" O AASP E1211 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ATHR E1216 " --> pdb=" O AASP E1212 " (cutoff:3.500A) Processing helix chain 'E' and resid 1224 through 1235 Processing helix chain 'E' and resid 1249 through 1259 Processing helix chain 'E' and resid 1267 through 1271 removed outlier: 3.832A pdb=" N AVAL E1270 " --> pdb=" O AGLY E1267 " (cutoff:3.500A) Processing helix chain 'E' and resid 1275 through 1289 Processing helix chain 'E' and resid 1292 through 1300 Processing helix chain 'F' and resid 1302 through 1310 Processing helix chain 'F' and resid 1311 through 1313 No H-bonds generated for 'chain 'F' and resid 1311 through 1313' Processing helix chain 'F' and resid 1322 through 1333 Processing helix chain 'F' and resid 1354 through 1365 Processing helix chain 'F' and resid 1377 through 1387 Processing helix chain 'F' and resid 1408 through 1412 removed outlier: 3.652A pdb=" N APHE F1412 " --> pdb=" O ALYS F1409 " (cutoff:3.500A) Processing helix chain 'F' and resid 1422 through 1433 Processing helix chain 'F' and resid 1449 through 1469 removed outlier: 3.550A pdb=" N AASN F1468 " --> pdb=" O AARG F1464 " (cutoff:3.500A) Processing helix chain 'F' and resid 1470 through 1482 removed outlier: 4.273A pdb=" N APHE F1475 " --> pdb=" O AASP F1471 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ATHR F1476 " --> pdb=" O AASP F1472 " (cutoff:3.500A) Processing helix chain 'F' and resid 1484 through 1495 Processing helix chain 'F' and resid 1509 through 1519 Processing helix chain 'F' and resid 1527 through 1531 removed outlier: 3.832A pdb=" N AVAL F1530 " --> pdb=" O AGLY F1527 " (cutoff:3.500A) Processing helix chain 'F' and resid 1535 through 1549 Processing helix chain 'F' and resid 1552 through 1560 Processing helix chain 'G' and resid 1562 through 1570 Processing helix chain 'G' and resid 1571 through 1573 No H-bonds generated for 'chain 'G' and resid 1571 through 1573' Processing helix chain 'G' and resid 1582 through 1593 Processing helix chain 'G' and resid 1614 through 1625 Processing helix chain 'G' and resid 1637 through 1647 Processing helix chain 'G' and resid 1668 through 1672 removed outlier: 3.651A pdb=" N APHE G1672 " --> pdb=" O ALYS G1669 " (cutoff:3.500A) Processing helix chain 'G' and resid 1682 through 1693 Processing helix chain 'G' and resid 1709 through 1729 removed outlier: 3.550A pdb=" N AASN G1728 " --> pdb=" O AARG G1724 " (cutoff:3.500A) Processing helix chain 'G' and resid 1730 through 1742 removed outlier: 4.272A pdb=" N APHE G1735 " --> pdb=" O AASP G1731 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ATHR G1736 " --> pdb=" O AASP G1732 " (cutoff:3.500A) Processing helix chain 'G' and resid 1744 through 1755 Processing helix chain 'G' and resid 1769 through 1779 Processing helix chain 'G' and resid 1787 through 1791 removed outlier: 3.832A pdb=" N AVAL G1790 " --> pdb=" O AGLY G1787 " (cutoff:3.500A) Processing helix chain 'G' and resid 1795 through 1809 Processing helix chain 'G' and resid 1812 through 1820 Processing helix chain 'H' and resid 1822 through 1830 Processing helix chain 'H' and resid 1831 through 1833 No H-bonds generated for 'chain 'H' and resid 1831 through 1833' Processing helix chain 'H' and resid 1842 through 1853 Processing helix chain 'H' and resid 1874 through 1885 Processing helix chain 'H' and resid 1897 through 1907 Processing helix chain 'H' and resid 1928 through 1932 removed outlier: 3.651A pdb=" N APHE H1932 " --> pdb=" O ALYS H1929 " (cutoff:3.500A) Processing helix chain 'H' and resid 1942 through 1953 Processing helix chain 'H' and resid 1969 through 1989 removed outlier: 3.550A pdb=" N AASN H1988 " --> pdb=" O AARG H1984 " (cutoff:3.500A) Processing helix chain 'H' and resid 1990 through 2002 removed outlier: 4.273A pdb=" N APHE H1995 " --> pdb=" O AASP H1991 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ATHR H1996 " --> pdb=" O AASP H1992 " (cutoff:3.500A) Processing helix chain 'H' and resid 2004 through 2015 Processing helix chain 'H' and resid 2029 through 2039 Processing helix chain 'H' and resid 2047 through 2051 removed outlier: 3.832A pdb=" N AVAL H2050 " --> pdb=" O AGLY H2047 " (cutoff:3.500A) Processing helix chain 'H' and resid 2055 through 2069 Processing helix chain 'H' and resid 2072 through 2080 Processing helix chain 'I' and resid 2082 through 2090 Processing helix chain 'I' and resid 2091 through 2093 No H-bonds generated for 'chain 'I' and resid 2091 through 2093' Processing helix chain 'I' and resid 2102 through 2113 Processing helix chain 'I' and resid 2134 through 2145 Processing helix chain 'I' and resid 2157 through 2167 Processing helix chain 'I' and resid 2188 through 2192 removed outlier: 3.651A pdb=" N APHE I2192 " --> pdb=" O ALYS I2189 " (cutoff:3.500A) Processing helix chain 'I' and resid 2202 through 2213 Processing helix chain 'I' and resid 2229 through 2249 removed outlier: 3.550A pdb=" N AASN I2248 " --> pdb=" O AARG I2244 " (cutoff:3.500A) Processing helix chain 'I' and resid 2250 through 2262 removed outlier: 4.273A pdb=" N APHE I2255 " --> pdb=" O AASP I2251 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N ATHR I2256 " --> pdb=" O AASP I2252 " (cutoff:3.500A) Processing helix chain 'I' and resid 2264 through 2275 Processing helix chain 'I' and resid 2289 through 2299 Processing helix chain 'I' and resid 2307 through 2311 removed outlier: 3.832A pdb=" N AVAL I2310 " --> pdb=" O AGLY I2307 " (cutoff:3.500A) Processing helix chain 'I' and resid 2315 through 2329 Processing helix chain 'I' and resid 2332 through 2340 Processing helix chain 'J' and resid 2342 through 2350 Processing helix chain 'J' and resid 2351 through 2353 No H-bonds generated for 'chain 'J' and resid 2351 through 2353' Processing helix chain 'J' and resid 2362 through 2373 Processing helix chain 'J' and resid 2394 through 2405 Processing helix chain 'J' and resid 2417 through 2427 Processing helix chain 'J' and resid 2448 through 2452 removed outlier: 3.650A pdb=" N APHE J2452 " --> pdb=" O ALYS J2449 " (cutoff:3.500A) Processing helix chain 'J' and resid 2462 through 2473 Processing helix chain 'J' and resid 2489 through 2509 removed outlier: 3.551A pdb=" N AASN J2508 " --> pdb=" O AARG J2504 " (cutoff:3.500A) Processing helix chain 'J' and resid 2510 through 2522 removed outlier: 4.273A pdb=" N APHE J2515 " --> pdb=" O AASP J2511 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ATHR J2516 " --> pdb=" O AASP J2512 " (cutoff:3.500A) Processing helix chain 'J' and resid 2524 through 2535 Processing helix chain 'J' and resid 2549 through 2559 Processing helix chain 'J' and resid 2567 through 2571 removed outlier: 3.832A pdb=" N AVAL J2570 " --> pdb=" O AGLY J2567 " (cutoff:3.500A) Processing helix chain 'J' and resid 2575 through 2589 Processing helix chain 'J' and resid 2592 through 2600 Processing helix chain 'K' and resid 2602 through 2610 Processing helix chain 'K' and resid 2611 through 2613 No H-bonds generated for 'chain 'K' and resid 2611 through 2613' Processing helix chain 'K' and resid 2622 through 2633 Processing helix chain 'K' and resid 2654 through 2665 Processing helix chain 'K' and resid 2677 through 2687 Processing helix chain 'K' and resid 2708 through 2712 removed outlier: 3.651A pdb=" N APHE K2712 " --> pdb=" O ALYS K2709 " (cutoff:3.500A) Processing helix chain 'K' and resid 2722 through 2733 Processing helix chain 'K' and resid 2749 through 2769 removed outlier: 3.550A pdb=" N AASN K2768 " --> pdb=" O AARG K2764 " (cutoff:3.500A) Processing helix chain 'K' and resid 2770 through 2782 removed outlier: 4.274A pdb=" N APHE K2775 " --> pdb=" O AASP K2771 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ATHR K2776 " --> pdb=" O AASP K2772 " (cutoff:3.500A) Processing helix chain 'K' and resid 2784 through 2795 Processing helix chain 'K' and resid 2809 through 2819 Processing helix chain 'K' and resid 2827 through 2831 removed outlier: 3.832A pdb=" N AVAL K2830 " --> pdb=" O AGLY K2827 " (cutoff:3.500A) Processing helix chain 'K' and resid 2835 through 2849 Processing helix chain 'K' and resid 2852 through 2860 Processing helix chain 'L' and resid 2862 through 2870 Processing helix chain 'L' and resid 2871 through 2873 No H-bonds generated for 'chain 'L' and resid 2871 through 2873' Processing helix chain 'L' and resid 2882 through 2893 Processing helix chain 'L' and resid 2914 through 2925 Processing helix chain 'L' and resid 2937 through 2947 Processing helix chain 'L' and resid 2968 through 2972 removed outlier: 3.651A pdb=" N APHE L2972 " --> pdb=" O ALYS L2969 " (cutoff:3.500A) Processing helix chain 'L' and resid 2982 through 2993 Processing helix chain 'L' and resid 3009 through 3029 removed outlier: 3.550A pdb=" N AASN L3028 " --> pdb=" O AARG L3024 " (cutoff:3.500A) Processing helix chain 'L' and resid 3030 through 3042 removed outlier: 4.273A pdb=" N APHE L3035 " --> pdb=" O AASP L3031 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ATHR L3036 " --> pdb=" O AASP L3032 " (cutoff:3.500A) Processing helix chain 'L' and resid 3044 through 3055 Processing helix chain 'L' and resid 3069 through 3079 Processing helix chain 'L' and resid 3087 through 3091 removed outlier: 3.832A pdb=" N AVAL L3090 " --> pdb=" O AGLY L3087 " (cutoff:3.500A) Processing helix chain 'L' and resid 3095 through 3109 Processing helix chain 'L' and resid 3112 through 3120 Processing helix chain 'M' and resid 2 through 10 Processing helix chain 'M' and resid 11 through 13 No H-bonds generated for 'chain 'M' and resid 11 through 13' Processing helix chain 'M' and resid 22 through 32 Processing helix chain 'M' and resid 43 through 51 Processing helix chain 'M' and resid 58 through 69 Processing helix chain 'M' and resid 81 through 92 Processing helix chain 'M' and resid 112 through 116 removed outlier: 3.796A pdb=" N BPHE M 116 " --> pdb=" O BLYS M 113 " (cutoff:3.500A) Processing helix chain 'M' and resid 126 through 137 Processing helix chain 'M' and resid 152 through 172 removed outlier: 3.737A pdb=" N BASN M 171 " --> pdb=" O BARG M 167 " (cutoff:3.500A) Processing helix chain 'M' and resid 173 through 185 removed outlier: 4.175A pdb=" N BPHE M 178 " --> pdb=" O BASP M 174 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N BTHR M 179 " --> pdb=" O BASP M 175 " (cutoff:3.500A) Processing helix chain 'M' and resid 187 through 198 Processing helix chain 'M' and resid 212 through 222 Processing helix chain 'M' and resid 238 through 252 Processing helix chain 'M' and resid 255 through 263 Processing helix chain 'N' and resid 265 through 274 removed outlier: 4.158A pdb=" N BMET N 274 " --> pdb=" O BGLY N 270 " (cutoff:3.500A) Processing helix chain 'N' and resid 285 through 295 Processing helix chain 'N' and resid 306 through 314 Processing helix chain 'N' and resid 321 through 332 Processing helix chain 'N' and resid 344 through 355 Processing helix chain 'N' and resid 375 through 379 removed outlier: 3.840A pdb=" N BPHE N 379 " --> pdb=" O BLYS N 376 " (cutoff:3.500A) Processing helix chain 'N' and resid 389 through 400 Processing helix chain 'N' and resid 415 through 435 removed outlier: 3.710A pdb=" N BASN N 434 " --> pdb=" O BARG N 430 " (cutoff:3.500A) Processing helix chain 'N' and resid 436 through 448 removed outlier: 4.237A pdb=" N BPHE N 441 " --> pdb=" O BASP N 437 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N BTHR N 442 " --> pdb=" O BASP N 438 " (cutoff:3.500A) Processing helix chain 'N' and resid 450 through 461 Processing helix chain 'N' and resid 475 through 486 Processing helix chain 'N' and resid 501 through 515 Processing helix chain 'N' and resid 518 through 526 Processing helix chain 'O' and resid 528 through 536 Processing helix chain 'O' and resid 537 through 539 No H-bonds generated for 'chain 'O' and resid 537 through 539' Processing helix chain 'O' and resid 548 through 558 Processing helix chain 'O' and resid 569 through 577 Processing helix chain 'O' and resid 584 through 595 Processing helix chain 'O' and resid 607 through 618 Processing helix chain 'O' and resid 638 through 642 removed outlier: 3.851A pdb=" N BPHE O 642 " --> pdb=" O BLYS O 639 " (cutoff:3.500A) Processing helix chain 'O' and resid 652 through 663 Processing helix chain 'O' and resid 678 through 698 removed outlier: 3.775A pdb=" N BASN O 697 " --> pdb=" O BARG O 693 " (cutoff:3.500A) Processing helix chain 'O' and resid 699 through 711 removed outlier: 4.183A pdb=" N BPHE O 704 " --> pdb=" O BASP O 700 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N BTHR O 705 " --> pdb=" O BASP O 701 " (cutoff:3.500A) Processing helix chain 'O' and resid 713 through 724 Processing helix chain 'O' and resid 738 through 748 Processing helix chain 'O' and resid 764 through 778 Processing helix chain 'O' and resid 781 through 789 Processing helix chain 'P' and resid 791 through 799 Processing helix chain 'P' and resid 800 through 802 No H-bonds generated for 'chain 'P' and resid 800 through 802' Processing helix chain 'P' and resid 811 through 821 Processing helix chain 'P' and resid 832 through 839 Processing helix chain 'P' and resid 847 through 858 Processing helix chain 'P' and resid 870 through 881 Processing helix chain 'P' and resid 901 through 905 removed outlier: 3.803A pdb=" N BPHE P 905 " --> pdb=" O BLYS P 902 " (cutoff:3.500A) Processing helix chain 'P' and resid 915 through 926 Processing helix chain 'P' and resid 941 through 961 removed outlier: 3.752A pdb=" N BASN P 960 " --> pdb=" O BARG P 956 " (cutoff:3.500A) Processing helix chain 'P' and resid 962 through 974 removed outlier: 4.175A pdb=" N BPHE P 967 " --> pdb=" O BASP P 963 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N BTHR P 968 " --> pdb=" O BASP P 964 " (cutoff:3.500A) Processing helix chain 'P' and resid 976 through 987 Processing helix chain 'P' and resid 1001 through 1011 Processing helix chain 'P' and resid 1027 through 1041 Processing helix chain 'P' and resid 1044 through 1052 Processing helix chain 'Q' and resid 1054 through 1063 removed outlier: 4.166A pdb=" N BMET Q1063 " --> pdb=" O BGLY Q1059 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1074 through 1084 Processing helix chain 'Q' and resid 1095 through 1102 Processing helix chain 'Q' and resid 1110 through 1121 Processing helix chain 'Q' and resid 1133 through 1144 Processing helix chain 'Q' and resid 1164 through 1168 removed outlier: 3.842A pdb=" N BPHE Q1168 " --> pdb=" O BLYS Q1165 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1178 through 1189 Processing helix chain 'Q' and resid 1204 through 1224 removed outlier: 3.710A pdb=" N BASN Q1223 " --> pdb=" O BARG Q1219 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1225 through 1237 removed outlier: 4.236A pdb=" N BPHE Q1230 " --> pdb=" O BASP Q1226 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N BTHR Q1231 " --> pdb=" O BASP Q1227 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1239 through 1250 Processing helix chain 'Q' and resid 1264 through 1275 Processing helix chain 'Q' and resid 1290 through 1304 Processing helix chain 'Q' and resid 1307 through 1315 Processing helix chain 'R' and resid 1317 through 1325 Processing helix chain 'R' and resid 1326 through 1328 No H-bonds generated for 'chain 'R' and resid 1326 through 1328' Processing helix chain 'R' and resid 1337 through 1347 Processing helix chain 'R' and resid 1358 through 1365 Processing helix chain 'R' and resid 1373 through 1384 Processing helix chain 'R' and resid 1396 through 1407 Processing helix chain 'R' and resid 1427 through 1431 removed outlier: 3.843A pdb=" N BPHE R1431 " --> pdb=" O BLYS R1428 " (cutoff:3.500A) Processing helix chain 'R' and resid 1441 through 1452 Processing helix chain 'R' and resid 1467 through 1487 removed outlier: 3.773A pdb=" N BASN R1486 " --> pdb=" O BARG R1482 " (cutoff:3.500A) Processing helix chain 'R' and resid 1488 through 1500 removed outlier: 4.182A pdb=" N BPHE R1493 " --> pdb=" O BASP R1489 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N BTHR R1494 " --> pdb=" O BASP R1490 " (cutoff:3.500A) Processing helix chain 'R' and resid 1502 through 1513 Processing helix chain 'R' and resid 1527 through 1537 Processing helix chain 'R' and resid 1553 through 1567 Processing helix chain 'R' and resid 1570 through 1578 Processing helix chain 'S' and resid 1580 through 1588 Processing helix chain 'S' and resid 1589 through 1591 No H-bonds generated for 'chain 'S' and resid 1589 through 1591' Processing helix chain 'S' and resid 1600 through 1610 Processing helix chain 'S' and resid 1621 through 1629 Processing helix chain 'S' and resid 1636 through 1647 Processing helix chain 'S' and resid 1659 through 1670 Processing helix chain 'S' and resid 1690 through 1694 removed outlier: 3.798A pdb=" N BPHE S1694 " --> pdb=" O BLYS S1691 " (cutoff:3.500A) Processing helix chain 'S' and resid 1704 through 1715 Processing helix chain 'S' and resid 1730 through 1750 removed outlier: 3.733A pdb=" N BASN S1749 " --> pdb=" O BARG S1745 " (cutoff:3.500A) Processing helix chain 'S' and resid 1751 through 1763 removed outlier: 4.234A pdb=" N BPHE S1756 " --> pdb=" O BASP S1752 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N BTHR S1757 " --> pdb=" O BASP S1753 " (cutoff:3.500A) Processing helix chain 'S' and resid 1765 through 1776 Processing helix chain 'S' and resid 1790 through 1800 Processing helix chain 'S' and resid 1816 through 1830 Processing helix chain 'S' and resid 1833 through 1841 Processing helix chain 'T' and resid 1843 through 1852 removed outlier: 4.163A pdb=" N BMET T1852 " --> pdb=" O BGLY T1848 " (cutoff:3.500A) Processing helix chain 'T' and resid 1863 through 1873 Processing helix chain 'T' and resid 1884 through 1891 Processing helix chain 'T' and resid 1899 through 1910 Processing helix chain 'T' and resid 1922 through 1933 Processing helix chain 'T' and resid 1953 through 1957 removed outlier: 3.841A pdb=" N BPHE T1957 " --> pdb=" O BLYS T1954 " (cutoff:3.500A) Processing helix chain 'T' and resid 1967 through 1978 Processing helix chain 'T' and resid 1993 through 2013 removed outlier: 3.699A pdb=" N BASN T2012 " --> pdb=" O BARG T2008 " (cutoff:3.500A) Processing helix chain 'T' and resid 2014 through 2026 removed outlier: 4.235A pdb=" N BPHE T2019 " --> pdb=" O BASP T2015 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N BTHR T2020 " --> pdb=" O BASP T2016 " (cutoff:3.500A) Processing helix chain 'T' and resid 2028 through 2039 Processing helix chain 'T' and resid 2053 through 2063 Processing helix chain 'T' and resid 2079 through 2093 Processing helix chain 'T' and resid 2096 through 2104 Processing helix chain 'U' and resid 2106 through 2114 Processing helix chain 'U' and resid 2115 through 2117 No H-bonds generated for 'chain 'U' and resid 2115 through 2117' Processing helix chain 'U' and resid 2126 through 2136 Processing helix chain 'U' and resid 2147 through 2154 Processing helix chain 'U' and resid 2162 through 2173 Processing helix chain 'U' and resid 2185 through 2196 Processing helix chain 'U' and resid 2216 through 2220 removed outlier: 3.847A pdb=" N BPHE U2220 " --> pdb=" O BLYS U2217 " (cutoff:3.500A) Processing helix chain 'U' and resid 2230 through 2241 Processing helix chain 'U' and resid 2256 through 2276 removed outlier: 3.768A pdb=" N BASN U2275 " --> pdb=" O BARG U2271 " (cutoff:3.500A) Processing helix chain 'U' and resid 2277 through 2289 removed outlier: 4.183A pdb=" N BPHE U2282 " --> pdb=" O BASP U2278 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N BTHR U2283 " --> pdb=" O BASP U2279 " (cutoff:3.500A) Processing helix chain 'U' and resid 2291 through 2302 Processing helix chain 'U' and resid 2316 through 2326 Processing helix chain 'U' and resid 2342 through 2356 Processing helix chain 'U' and resid 2359 through 2367 Processing helix chain 'V' and resid 2369 through 2377 Processing helix chain 'V' and resid 2378 through 2380 No H-bonds generated for 'chain 'V' and resid 2378 through 2380' Processing helix chain 'V' and resid 2389 through 2399 Processing helix chain 'V' and resid 2410 through 2418 Processing helix chain 'V' and resid 2425 through 2436 Processing helix chain 'V' and resid 2448 through 2459 Processing helix chain 'V' and resid 2479 through 2483 removed outlier: 3.799A pdb=" N BPHE V2483 " --> pdb=" O BLYS V2480 " (cutoff:3.500A) Processing helix chain 'V' and resid 2493 through 2504 Processing helix chain 'V' and resid 2519 through 2539 removed outlier: 3.721A pdb=" N BASN V2538 " --> pdb=" O BARG V2534 " (cutoff:3.500A) Processing helix chain 'V' and resid 2540 through 2552 removed outlier: 4.175A pdb=" N BPHE V2545 " --> pdb=" O BASP V2541 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N BTHR V2546 " --> pdb=" O BASP V2542 " (cutoff:3.500A) Processing helix chain 'V' and resid 2554 through 2565 Processing helix chain 'V' and resid 2579 through 2589 Processing helix chain 'V' and resid 2605 through 2619 Processing helix chain 'V' and resid 2622 through 2630 Processing helix chain 'W' and resid 2632 through 2641 removed outlier: 4.175A pdb=" N BMET W2641 " --> pdb=" O BGLY W2637 " (cutoff:3.500A) Processing helix chain 'W' and resid 2652 through 2662 Processing helix chain 'W' and resid 2673 through 2681 Processing helix chain 'W' and resid 2688 through 2699 Processing helix chain 'W' and resid 2711 through 2722 Processing helix chain 'W' and resid 2742 through 2746 removed outlier: 3.845A pdb=" N BPHE W2746 " --> pdb=" O BLYS W2743 " (cutoff:3.500A) Processing helix chain 'W' and resid 2756 through 2767 Processing helix chain 'W' and resid 2782 through 2802 removed outlier: 3.711A pdb=" N BASN W2801 " --> pdb=" O BARG W2797 " (cutoff:3.500A) Processing helix chain 'W' and resid 2803 through 2815 removed outlier: 4.233A pdb=" N BPHE W2808 " --> pdb=" O BASP W2804 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N BTHR W2809 " --> pdb=" O BASP W2805 " (cutoff:3.500A) Processing helix chain 'W' and resid 2817 through 2828 Processing helix chain 'W' and resid 2842 through 2852 Processing helix chain 'W' and resid 2868 through 2882 Processing helix chain 'W' and resid 2885 through 2893 Processing helix chain 'X' and resid 2895 through 2903 Processing helix chain 'X' and resid 2904 through 2906 No H-bonds generated for 'chain 'X' and resid 2904 through 2906' Processing helix chain 'X' and resid 2915 through 2925 Processing helix chain 'X' and resid 2936 through 2943 Processing helix chain 'X' and resid 2951 through 2962 Processing helix chain 'X' and resid 2974 through 2985 Processing helix chain 'X' and resid 3005 through 3009 removed outlier: 3.842A pdb=" N BPHE X3009 " --> pdb=" O BLYS X3006 " (cutoff:3.500A) Processing helix chain 'X' and resid 3019 through 3030 Processing helix chain 'X' and resid 3045 through 3065 removed outlier: 3.764A pdb=" N BASN X3064 " --> pdb=" O BARG X3060 " (cutoff:3.500A) Processing helix chain 'X' and resid 3066 through 3078 removed outlier: 4.182A pdb=" N BPHE X3071 " --> pdb=" O BASP X3067 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N BTHR X3072 " --> pdb=" O BASP X3068 " (cutoff:3.500A) Processing helix chain 'X' and resid 3080 through 3091 Processing helix chain 'X' and resid 3105 through 3115 Processing helix chain 'X' and resid 3131 through 3145 Processing helix chain 'X' and resid 3148 through 3156 Processing sheet with id=AA1, first strand: chain 'A' and resid 69 through 70 removed outlier: 6.521A pdb=" N AVAL A 37 " --> pdb=" O AMET A 70 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ASER A 36 " --> pdb=" O AALA A 16 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N AVAL A 224 " --> pdb=" O AGLY A 15 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN A 201 " --> pdb=" O AGLY A 223 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N APHE A 225 " --> pdb=" O AGLN A 201 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N AALA A 203 " --> pdb=" O APHE A 225 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N APHE A 116 " --> pdb=" O AMET A 136 " (cutoff:3.500A) removed outlier: 7.505A pdb=" N AARG A 138 " --> pdb=" O APHE A 116 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ACYS A 118 " --> pdb=" O AARG A 138 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N AGLY A 119 " --> pdb=" O AGLU A 94 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 329 through 330 removed outlier: 6.522A pdb=" N AVAL B 297 " --> pdb=" O AMET B 330 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ASER B 296 " --> pdb=" O AALA B 276 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N AVAL B 484 " --> pdb=" O AGLY B 275 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N AGLN B 461 " --> pdb=" O AGLY B 483 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N APHE B 485 " --> pdb=" O AGLN B 461 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N AALA B 463 " --> pdb=" O APHE B 485 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N APHE B 376 " --> pdb=" O AMET B 396 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N AARG B 398 " --> pdb=" O APHE B 376 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N ACYS B 378 " --> pdb=" O AARG B 398 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N AGLY B 379 " --> pdb=" O AGLU B 354 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 589 through 590 removed outlier: 6.522A pdb=" N AVAL C 557 " --> pdb=" O AMET C 590 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ASER C 556 " --> pdb=" O AALA C 536 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL C 744 " --> pdb=" O AGLY C 535 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N AGLN C 721 " --> pdb=" O AGLY C 743 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N APHE C 745 " --> pdb=" O AGLN C 721 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N AALA C 723 " --> pdb=" O APHE C 745 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N APHE C 636 " --> pdb=" O AMET C 656 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N AARG C 658 " --> pdb=" O APHE C 636 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ACYS C 638 " --> pdb=" O AARG C 658 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N AGLY C 639 " --> pdb=" O AGLU C 614 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 849 through 850 removed outlier: 6.522A pdb=" N AVAL D 817 " --> pdb=" O AMET D 850 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ASER D 816 " --> pdb=" O AALA D 796 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL D1004 " --> pdb=" O AGLY D 795 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN D 981 " --> pdb=" O AGLY D1003 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N APHE D1005 " --> pdb=" O AGLN D 981 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N AALA D 983 " --> pdb=" O APHE D1005 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N APHE D 896 " --> pdb=" O AMET D 916 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N AARG D 918 " --> pdb=" O APHE D 896 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ACYS D 898 " --> pdb=" O AARG D 918 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N AGLY D 899 " --> pdb=" O AGLU D 874 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 1109 through 1110 removed outlier: 6.521A pdb=" N AVAL E1077 " --> pdb=" O AMET E1110 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ASER E1076 " --> pdb=" O AALA E1056 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL E1264 " --> pdb=" O AGLY E1055 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN E1241 " --> pdb=" O AGLY E1263 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N APHE E1265 " --> pdb=" O AGLN E1241 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N AALA E1243 " --> pdb=" O APHE E1265 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N APHE E1156 " --> pdb=" O AMET E1176 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N AARG E1178 " --> pdb=" O APHE E1156 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ACYS E1158 " --> pdb=" O AARG E1178 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N AGLY E1159 " --> pdb=" O AGLU E1134 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 1369 through 1370 removed outlier: 6.521A pdb=" N AVAL F1337 " --> pdb=" O AMET F1370 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ASER F1336 " --> pdb=" O AALA F1316 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL F1524 " --> pdb=" O AGLY F1315 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN F1501 " --> pdb=" O AGLY F1523 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N APHE F1525 " --> pdb=" O AGLN F1501 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N AALA F1503 " --> pdb=" O APHE F1525 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N APHE F1416 " --> pdb=" O AMET F1436 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N AARG F1438 " --> pdb=" O APHE F1416 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ACYS F1418 " --> pdb=" O AARG F1438 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N AGLY F1419 " --> pdb=" O AGLU F1394 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 1629 through 1630 removed outlier: 6.521A pdb=" N AVAL G1597 " --> pdb=" O AMET G1630 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ASER G1596 " --> pdb=" O AALA G1576 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL G1784 " --> pdb=" O AGLY G1575 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN G1761 " --> pdb=" O AGLY G1783 " (cutoff:3.500A) removed outlier: 8.396A pdb=" N APHE G1785 " --> pdb=" O AGLN G1761 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N AALA G1763 " --> pdb=" O APHE G1785 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N APHE G1676 " --> pdb=" O AMET G1696 " (cutoff:3.500A) removed outlier: 7.505A pdb=" N AARG G1698 " --> pdb=" O APHE G1676 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ACYS G1678 " --> pdb=" O AARG G1698 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N AGLY G1679 " --> pdb=" O AGLU G1654 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 1889 through 1890 removed outlier: 6.521A pdb=" N AVAL H1857 " --> pdb=" O AMET H1890 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ASER H1856 " --> pdb=" O AALA H1836 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N AVAL H2044 " --> pdb=" O AGLY H1835 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN H2021 " --> pdb=" O AGLY H2043 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N APHE H2045 " --> pdb=" O AGLN H2021 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N AALA H2023 " --> pdb=" O APHE H2045 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N APHE H1936 " --> pdb=" O AMET H1956 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N AARG H1958 " --> pdb=" O APHE H1936 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ACYS H1938 " --> pdb=" O AARG H1958 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N AGLY H1939 " --> pdb=" O AGLU H1914 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 2149 through 2150 removed outlier: 6.521A pdb=" N AVAL I2117 " --> pdb=" O AMET I2150 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ASER I2116 " --> pdb=" O AALA I2096 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL I2304 " --> pdb=" O AGLY I2095 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN I2281 " --> pdb=" O AGLY I2303 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N APHE I2305 " --> pdb=" O AGLN I2281 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N AALA I2283 " --> pdb=" O APHE I2305 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N APHE I2196 " --> pdb=" O AMET I2216 " (cutoff:3.500A) removed outlier: 7.505A pdb=" N AARG I2218 " --> pdb=" O APHE I2196 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ACYS I2198 " --> pdb=" O AARG I2218 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N AGLY I2199 " --> pdb=" O AGLU I2174 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 2409 through 2410 removed outlier: 6.522A pdb=" N AVAL J2377 " --> pdb=" O AMET J2410 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ASER J2376 " --> pdb=" O AALA J2356 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL J2564 " --> pdb=" O AGLY J2355 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N AGLN J2541 " --> pdb=" O AGLY J2563 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N APHE J2565 " --> pdb=" O AGLN J2541 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N AALA J2543 " --> pdb=" O APHE J2565 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N APHE J2456 " --> pdb=" O AMET J2476 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N AARG J2478 " --> pdb=" O APHE J2456 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ACYS J2458 " --> pdb=" O AARG J2478 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N AGLY J2459 " --> pdb=" O AGLU J2434 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'K' and resid 2669 through 2670 removed outlier: 6.522A pdb=" N AVAL K2637 " --> pdb=" O AMET K2670 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ASER K2636 " --> pdb=" O AALA K2616 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL K2824 " --> pdb=" O AGLY K2615 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN K2801 " --> pdb=" O AGLY K2823 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N APHE K2825 " --> pdb=" O AGLN K2801 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N AALA K2803 " --> pdb=" O APHE K2825 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N APHE K2716 " --> pdb=" O AMET K2736 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N AARG K2738 " --> pdb=" O APHE K2716 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ACYS K2718 " --> pdb=" O AARG K2738 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N AGLY K2719 " --> pdb=" O AGLU K2694 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 2929 through 2930 removed outlier: 6.522A pdb=" N AVAL L2897 " --> pdb=" O AMET L2930 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ASER L2896 " --> pdb=" O AALA L2876 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N AVAL L3084 " --> pdb=" O AGLY L2875 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N AGLN L3061 " --> pdb=" O AGLY L3083 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N APHE L3085 " --> pdb=" O AGLN L3061 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N AALA L3063 " --> pdb=" O APHE L3085 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N APHE L2976 " --> pdb=" O AMET L2996 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N AARG L2998 " --> pdb=" O APHE L2976 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ACYS L2978 " --> pdb=" O AARG L2998 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N AGLY L2979 " --> pdb=" O AGLU L2954 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 15 through 20 removed outlier: 6.444A pdb=" N BVAL M 16 " --> pdb=" O BALA M 36 " (cutoff:3.500A) removed outlier: 7.913A pdb=" N BMET M 38 " --> pdb=" O BVAL M 16 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N BMET M 18 " --> pdb=" O BMET M 38 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N BVAL M 37 " --> pdb=" O BMET M 74 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N BLYS M 76 " --> pdb=" O BVAL M 37 " (cutoff:3.500A) removed outlier: 8.308A pdb=" N BALA M 39 " --> pdb=" O BLYS M 76 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N BVAL M 73 " --> pdb=" O BTYR M 95 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N BASP M 97 " --> pdb=" O BVAL M 73 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N BALA M 75 " --> pdb=" O BASP M 97 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N BILE M 96 " --> pdb=" O BVAL M 121 " (cutoff:3.500A) removed outlier: 8.152A pdb=" N BGLY M 123 " --> pdb=" O BILE M 96 " (cutoff:3.500A) removed outlier: 8.439A pdb=" N BGLU M 98 " --> pdb=" O BGLY M 123 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N BILE M 141 " --> pdb=" O BPHE M 205 " (cutoff:3.500A) removed outlier: 7.632A pdb=" N BALA M 207 " --> pdb=" O BILE M 141 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N BTHR M 143 " --> pdb=" O BALA M 207 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N BGLY M 226 " --> pdb=" O BGLN M 204 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N BGLY M 15 " --> pdb=" O BVAL M 227 " (cutoff:3.500A) removed outlier: 8.127A pdb=" N BVAL M 229 " --> pdb=" O BGLY M 15 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N BILE M 17 " --> pdb=" O BVAL M 229 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'N' and resid 278 through 283 removed outlier: 6.402A pdb=" N BVAL N 279 " --> pdb=" O BALA N 299 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N BMET N 301 " --> pdb=" O BVAL N 279 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N BMET N 281 " --> pdb=" O BMET N 301 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N BVAL N 300 " --> pdb=" O BMET N 337 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N BLYS N 339 " --> pdb=" O BVAL N 300 " (cutoff:3.500A) removed outlier: 8.290A pdb=" N BALA N 302 " --> pdb=" O BLYS N 339 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N BVAL N 336 " --> pdb=" O BTYR N 358 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N BASP N 360 " --> pdb=" O BVAL N 336 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N BALA N 338 " --> pdb=" O BASP N 360 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N BILE N 359 " --> pdb=" O BVAL N 384 " (cutoff:3.500A) removed outlier: 8.131A pdb=" N BGLY N 386 " --> pdb=" O BILE N 359 " (cutoff:3.500A) removed outlier: 8.414A pdb=" N BGLU N 361 " --> pdb=" O BGLY N 386 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N BPHE N 383 " --> pdb=" O BMET N 403 " (cutoff:3.500A) removed outlier: 7.577A pdb=" N BARG N 405 " --> pdb=" O BPHE N 383 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N BCYS N 385 " --> pdb=" O BARG N 405 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N BILE N 404 " --> pdb=" O BPHE N 468 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N BGLY N 489 " --> pdb=" O BGLN N 467 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N BGLY N 278 " --> pdb=" O BVAL N 490 " (cutoff:3.500A) removed outlier: 8.118A pdb=" N BVAL N 492 " --> pdb=" O BGLY N 278 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N BILE N 280 " --> pdb=" O BVAL N 492 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'O' and resid 541 through 546 removed outlier: 6.385A pdb=" N BVAL O 542 " --> pdb=" O BALA O 562 " (cutoff:3.500A) removed outlier: 7.894A pdb=" N BMET O 564 " --> pdb=" O BVAL O 542 " (cutoff:3.500A) removed outlier: 6.820A pdb=" N BMET O 544 " --> pdb=" O BMET O 564 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N BVAL O 563 " --> pdb=" O BMET O 600 " (cutoff:3.500A) removed outlier: 7.782A pdb=" N BLYS O 602 " --> pdb=" O BVAL O 563 " (cutoff:3.500A) removed outlier: 8.300A pdb=" N BALA O 565 " --> pdb=" O BLYS O 602 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N BVAL O 599 " --> pdb=" O BTYR O 621 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N BASP O 623 " --> pdb=" O BVAL O 599 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N BALA O 601 " --> pdb=" O BASP O 623 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N BILE O 622 " --> pdb=" O BVAL O 647 " (cutoff:3.500A) removed outlier: 8.175A pdb=" N BGLY O 649 " --> pdb=" O BILE O 622 " (cutoff:3.500A) removed outlier: 8.530A pdb=" N BGLU O 624 " --> pdb=" O BGLY O 649 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N BPHE O 646 " --> pdb=" O BMET O 666 " (cutoff:3.500A) removed outlier: 7.484A pdb=" N BARG O 668 " --> pdb=" O BPHE O 646 " (cutoff:3.500A) removed outlier: 6.022A pdb=" N BCYS O 648 " --> pdb=" O BARG O 668 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N BILE O 667 " --> pdb=" O BPHE O 731 " (cutoff:3.500A) removed outlier: 7.641A pdb=" N BALA O 733 " --> pdb=" O BILE O 667 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N BTHR O 669 " --> pdb=" O BALA O 733 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N BGLY O 752 " --> pdb=" O BGLN O 730 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N BGLY O 541 " --> pdb=" O BVAL O 753 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N BVAL O 755 " --> pdb=" O BGLY O 541 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N BILE O 543 " --> pdb=" O BVAL O 755 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'P' and resid 804 through 809 removed outlier: 6.404A pdb=" N BVAL P 805 " --> pdb=" O BALA P 825 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N BMET P 827 " --> pdb=" O BVAL P 805 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N BMET P 807 " --> pdb=" O BMET P 827 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N BVAL P 826 " --> pdb=" O BMET P 863 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N BLYS P 865 " --> pdb=" O BVAL P 826 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N BALA P 828 " --> pdb=" O BLYS P 865 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N BVAL P 862 " --> pdb=" O BTYR P 884 " (cutoff:3.500A) removed outlier: 7.944A pdb=" N BASP P 886 " --> pdb=" O BVAL P 862 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N BALA P 864 " --> pdb=" O BASP P 886 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N BILE P 885 " --> pdb=" O BVAL P 910 " (cutoff:3.500A) removed outlier: 8.148A pdb=" N BGLY P 912 " --> pdb=" O BILE P 885 " (cutoff:3.500A) removed outlier: 8.438A pdb=" N BGLU P 887 " --> pdb=" O BGLY P 912 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N BILE P 930 " --> pdb=" O BPHE P 994 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N BALA P 996 " --> pdb=" O BILE P 930 " (cutoff:3.500A) removed outlier: 5.805A pdb=" N BTHR P 932 " --> pdb=" O BALA P 996 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N BGLY P1015 " --> pdb=" O BGLN P 993 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N BGLY P 804 " --> pdb=" O BVAL P1016 " (cutoff:3.500A) removed outlier: 8.129A pdb=" N BVAL P1018 " --> pdb=" O BGLY P 804 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N BILE P 806 " --> pdb=" O BVAL P1018 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'Q' and resid 1067 through 1072 removed outlier: 6.417A pdb=" N BVAL Q1068 " --> pdb=" O BALA Q1088 " (cutoff:3.500A) removed outlier: 7.886A pdb=" N BMET Q1090 " --> pdb=" O BVAL Q1068 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N BMET Q1070 " --> pdb=" O BMET Q1090 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N BVAL Q1089 " --> pdb=" O BMET Q1126 " (cutoff:3.500A) removed outlier: 7.656A pdb=" N BLYS Q1128 " --> pdb=" O BVAL Q1089 " (cutoff:3.500A) removed outlier: 8.249A pdb=" N BALA Q1091 " --> pdb=" O BLYS Q1128 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N BVAL Q1125 " --> pdb=" O BTYR Q1147 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N BASP Q1149 " --> pdb=" O BVAL Q1125 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N BALA Q1127 " --> pdb=" O BASP Q1149 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N BILE Q1148 " --> pdb=" O BVAL Q1173 " (cutoff:3.500A) removed outlier: 8.144A pdb=" N BGLY Q1175 " --> pdb=" O BILE Q1148 " (cutoff:3.500A) removed outlier: 8.421A pdb=" N BGLU Q1150 " --> pdb=" O BGLY Q1175 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N BPHE Q1172 " --> pdb=" O BMET Q1192 " (cutoff:3.500A) removed outlier: 7.564A pdb=" N BARG Q1194 " --> pdb=" O BPHE Q1172 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N BCYS Q1174 " --> pdb=" O BARG Q1194 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N BILE Q1193 " --> pdb=" O BPHE Q1257 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N BGLY Q1278 " --> pdb=" O BGLN Q1256 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N BGLY Q1067 " --> pdb=" O BVAL Q1279 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N BVAL Q1281 " --> pdb=" O BGLY Q1067 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N BILE Q1069 " --> pdb=" O BVAL Q1281 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'R' and resid 1330 through 1335 removed outlier: 6.348A pdb=" N BVAL R1331 " --> pdb=" O BALA R1351 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N BMET R1353 " --> pdb=" O BVAL R1331 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N BMET R1333 " --> pdb=" O BMET R1353 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N BVAL R1352 " --> pdb=" O BMET R1389 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N BLYS R1391 " --> pdb=" O BVAL R1352 " (cutoff:3.500A) removed outlier: 8.344A pdb=" N BALA R1354 " --> pdb=" O BLYS R1391 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N BVAL R1388 " --> pdb=" O BTYR R1410 " (cutoff:3.500A) removed outlier: 7.897A pdb=" N BASP R1412 " --> pdb=" O BVAL R1388 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N BALA R1390 " --> pdb=" O BASP R1412 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N BILE R1411 " --> pdb=" O BVAL R1436 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N BGLY R1438 " --> pdb=" O BILE R1411 " (cutoff:3.500A) removed outlier: 8.462A pdb=" N BGLU R1413 " --> pdb=" O BGLY R1438 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N BILE R1456 " --> pdb=" O BPHE R1520 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N BALA R1522 " --> pdb=" O BILE R1456 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N BTHR R1458 " --> pdb=" O BALA R1522 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N BGLY R1541 " --> pdb=" O BGLN R1519 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N BGLY R1330 " --> pdb=" O BVAL R1542 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N BVAL R1544 " --> pdb=" O BGLY R1330 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N BILE R1332 " --> pdb=" O BVAL R1544 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'S' and resid 1593 through 1598 removed outlier: 6.437A pdb=" N BVAL S1594 " --> pdb=" O BALA S1614 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N BMET S1616 " --> pdb=" O BVAL S1594 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N BMET S1596 " --> pdb=" O BMET S1616 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N BVAL S1615 " --> pdb=" O BMET S1652 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N BLYS S1654 " --> pdb=" O BVAL S1615 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N BALA S1617 " --> pdb=" O BLYS S1654 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N BVAL S1651 " --> pdb=" O BTYR S1673 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N BASP S1675 " --> pdb=" O BVAL S1651 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N BALA S1653 " --> pdb=" O BASP S1675 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N BILE S1674 " --> pdb=" O BVAL S1699 " (cutoff:3.500A) removed outlier: 8.136A pdb=" N BGLY S1701 " --> pdb=" O BILE S1674 " (cutoff:3.500A) removed outlier: 8.436A pdb=" N BGLU S1676 " --> pdb=" O BGLY S1701 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N BILE S1719 " --> pdb=" O BPHE S1783 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N BALA S1785 " --> pdb=" O BILE S1719 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N BTHR S1721 " --> pdb=" O BALA S1785 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N BGLY S1804 " --> pdb=" O BGLN S1782 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N BGLY S1593 " --> pdb=" O BVAL S1805 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N BVAL S1807 " --> pdb=" O BGLY S1593 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N BILE S1595 " --> pdb=" O BVAL S1807 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'T' and resid 1856 through 1861 removed outlier: 6.400A pdb=" N BVAL T1857 " --> pdb=" O BALA T1877 " (cutoff:3.500A) removed outlier: 7.885A pdb=" N BMET T1879 " --> pdb=" O BVAL T1857 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N BMET T1859 " --> pdb=" O BMET T1879 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N BVAL T1878 " --> pdb=" O BMET T1915 " (cutoff:3.500A) removed outlier: 7.683A pdb=" N BLYS T1917 " --> pdb=" O BVAL T1878 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N BALA T1880 " --> pdb=" O BLYS T1917 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N BVAL T1914 " --> pdb=" O BTYR T1936 " (cutoff:3.500A) removed outlier: 7.942A pdb=" N BASP T1938 " --> pdb=" O BVAL T1914 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N BALA T1916 " --> pdb=" O BASP T1938 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N BILE T1937 " --> pdb=" O BVAL T1962 " (cutoff:3.500A) removed outlier: 8.131A pdb=" N BGLY T1964 " --> pdb=" O BILE T1937 " (cutoff:3.500A) removed outlier: 8.397A pdb=" N BGLU T1939 " --> pdb=" O BGLY T1964 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N BILE T1982 " --> pdb=" O BPHE T2046 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N BGLY T2067 " --> pdb=" O BGLN T2045 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N BGLY T1856 " --> pdb=" O BVAL T2068 " (cutoff:3.500A) removed outlier: 8.140A pdb=" N BVAL T2070 " --> pdb=" O BGLY T1856 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N BILE T1858 " --> pdb=" O BVAL T2070 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'U' and resid 2119 through 2124 removed outlier: 6.349A pdb=" N BVAL U2120 " --> pdb=" O BALA U2140 " (cutoff:3.500A) removed outlier: 7.854A pdb=" N BMET U2142 " --> pdb=" O BVAL U2120 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N BMET U2122 " --> pdb=" O BMET U2142 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N BVAL U2141 " --> pdb=" O BMET U2178 " (cutoff:3.500A) removed outlier: 7.803A pdb=" N BLYS U2180 " --> pdb=" O BVAL U2141 " (cutoff:3.500A) removed outlier: 8.303A pdb=" N BALA U2143 " --> pdb=" O BLYS U2180 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N BVAL U2177 " --> pdb=" O BTYR U2199 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N BASP U2201 " --> pdb=" O BVAL U2177 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N BALA U2179 " --> pdb=" O BASP U2201 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N BILE U2200 " --> pdb=" O BVAL U2225 " (cutoff:3.500A) removed outlier: 8.132A pdb=" N BGLY U2227 " --> pdb=" O BILE U2200 " (cutoff:3.500A) removed outlier: 8.475A pdb=" N BGLU U2202 " --> pdb=" O BGLY U2227 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N BPHE U2224 " --> pdb=" O BMET U2244 " (cutoff:3.500A) removed outlier: 7.535A pdb=" N BARG U2246 " --> pdb=" O BPHE U2224 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N BCYS U2226 " --> pdb=" O BARG U2246 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N BILE U2245 " --> pdb=" O BPHE U2309 " (cutoff:3.500A) removed outlier: 7.622A pdb=" N BALA U2311 " --> pdb=" O BILE U2245 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N BTHR U2247 " --> pdb=" O BALA U2311 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N BGLY U2330 " --> pdb=" O BGLN U2308 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N BGLY U2119 " --> pdb=" O BVAL U2331 " (cutoff:3.500A) removed outlier: 8.129A pdb=" N BVAL U2333 " --> pdb=" O BGLY U2119 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N BILE U2121 " --> pdb=" O BVAL U2333 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'V' and resid 2382 through 2387 removed outlier: 6.373A pdb=" N BVAL V2383 " --> pdb=" O BALA V2403 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N BMET V2405 " --> pdb=" O BVAL V2383 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N BMET V2385 " --> pdb=" O BMET V2405 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N BVAL V2404 " --> pdb=" O BMET V2441 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N BLYS V2443 " --> pdb=" O BVAL V2404 " (cutoff:3.500A) removed outlier: 8.304A pdb=" N BALA V2406 " --> pdb=" O BLYS V2443 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N BVAL V2440 " --> pdb=" O BTYR V2462 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N BASP V2464 " --> pdb=" O BVAL V2440 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N BALA V2442 " --> pdb=" O BASP V2464 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N BILE V2463 " --> pdb=" O BVAL V2488 " (cutoff:3.500A) removed outlier: 8.164A pdb=" N BGLY V2490 " --> pdb=" O BILE V2463 " (cutoff:3.500A) removed outlier: 8.476A pdb=" N BGLU V2465 " --> pdb=" O BGLY V2490 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N BILE V2508 " --> pdb=" O BPHE V2572 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N BALA V2574 " --> pdb=" O BILE V2508 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N BTHR V2510 " --> pdb=" O BALA V2574 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N BGLY V2593 " --> pdb=" O BGLN V2571 " (cutoff:3.500A) removed outlier: 6.953A pdb=" N BGLY V2382 " --> pdb=" O BVAL V2594 " (cutoff:3.500A) removed outlier: 8.127A pdb=" N BVAL V2596 " --> pdb=" O BGLY V2382 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N BILE V2384 " --> pdb=" O BVAL V2596 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'W' and resid 2645 through 2650 removed outlier: 6.391A pdb=" N BVAL W2646 " --> pdb=" O BALA W2666 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N BMET W2668 " --> pdb=" O BVAL W2646 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N BMET W2648 " --> pdb=" O BMET W2668 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N BVAL W2667 " --> pdb=" O BMET W2704 " (cutoff:3.500A) removed outlier: 7.697A pdb=" N BLYS W2706 " --> pdb=" O BVAL W2667 " (cutoff:3.500A) removed outlier: 8.310A pdb=" N BALA W2669 " --> pdb=" O BLYS W2706 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N BVAL W2703 " --> pdb=" O BTYR W2725 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N BASP W2727 " --> pdb=" O BVAL W2703 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N BALA W2705 " --> pdb=" O BASP W2727 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N BILE W2726 " --> pdb=" O BVAL W2751 " (cutoff:3.500A) removed outlier: 8.132A pdb=" N BGLY W2753 " --> pdb=" O BILE W2726 " (cutoff:3.500A) removed outlier: 8.404A pdb=" N BGLU W2728 " --> pdb=" O BGLY W2753 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N BILE W2771 " --> pdb=" O BPHE W2835 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N BGLY W2856 " --> pdb=" O BGLN W2834 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N BGLY W2645 " --> pdb=" O BVAL W2857 " (cutoff:3.500A) removed outlier: 8.126A pdb=" N BVAL W2859 " --> pdb=" O BGLY W2645 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N BILE W2647 " --> pdb=" O BVAL W2859 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'X' and resid 2908 through 2913 removed outlier: 6.354A pdb=" N BVAL X2909 " --> pdb=" O BALA X2929 " (cutoff:3.500A) removed outlier: 7.859A pdb=" N BMET X2931 " --> pdb=" O BVAL X2909 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N BMET X2911 " --> pdb=" O BMET X2931 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N BVAL X2930 " --> pdb=" O BMET X2967 " (cutoff:3.500A) removed outlier: 7.810A pdb=" N BLYS X2969 " --> pdb=" O BVAL X2930 " (cutoff:3.500A) removed outlier: 8.307A pdb=" N BALA X2932 " --> pdb=" O BLYS X2969 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N BVAL X2966 " --> pdb=" O BTYR X2988 " (cutoff:3.500A) removed outlier: 7.913A pdb=" N BASP X2990 " --> pdb=" O BVAL X2966 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N BALA X2968 " --> pdb=" O BASP X2990 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N BILE X2989 " --> pdb=" O BVAL X3014 " (cutoff:3.500A) removed outlier: 8.117A pdb=" N BGLY X3016 " --> pdb=" O BILE X2989 " (cutoff:3.500A) removed outlier: 8.461A pdb=" N BGLU X2991 " --> pdb=" O BGLY X3016 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N BPHE X3013 " --> pdb=" O BMET X3033 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N BARG X3035 " --> pdb=" O BPHE X3013 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N BCYS X3015 " --> pdb=" O BARG X3035 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N BILE X3034 " --> pdb=" O BPHE X3098 " (cutoff:3.500A) removed outlier: 7.615A pdb=" N BALA X3100 " --> pdb=" O BILE X3034 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N BTHR X3036 " --> pdb=" O BALA X3100 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N BGLY X3119 " --> pdb=" O BGLN X3097 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N BGLY X2908 " --> pdb=" O BVAL X3120 " (cutoff:3.500A) removed outlier: 8.102A pdb=" N BVAL X3122 " --> pdb=" O BGLY X2908 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N BILE X2910 " --> pdb=" O BVAL X3122 " (cutoff:3.500A) 2472 hydrogen bonds defined for protein. 7287 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: 36.54 Time building geometry restraints manager: 19.16 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 16644 1.34 - 1.46: 8784 1.46 - 1.58: 22368 1.58 - 1.69: 0 1.69 - 1.81: 600 Bond restraints: 48396 Sorted by residual: bond pdb=" CA BILE R1467 " pdb=" C BILE R1467 " ideal model delta sigma weight residual 1.530 1.517 0.013 1.12e-02 7.97e+03 1.42e+00 bond pdb=" CA AASP A 41 " pdb=" C AASP A 41 " ideal model delta sigma weight residual 1.521 1.533 -0.012 1.14e-02 7.69e+03 1.06e+00 bond pdb=" CA AASP K2641 " pdb=" C AASP K2641 " ideal model delta sigma weight residual 1.521 1.532 -0.012 1.14e-02 7.69e+03 1.03e+00 bond pdb=" CA AASP H1861 " pdb=" C AASP H1861 " ideal model delta sigma weight residual 1.521 1.532 -0.011 1.14e-02 7.69e+03 1.01e+00 bond pdb=" CA AASP C 561 " pdb=" C AASP C 561 " ideal model delta sigma weight residual 1.521 1.532 -0.011 1.14e-02 7.69e+03 9.84e-01 ... (remaining 48391 not shown) Histogram of bond angle deviations from ideal: 99.15 - 105.57: 1070 105.57 - 111.99: 24005 111.99 - 118.41: 12929 118.41 - 124.83: 26879 124.83 - 131.25: 373 Bond angle restraints: 65256 Sorted by residual: angle pdb=" C BILE R1467 " pdb=" CA BILE R1467 " pdb=" CB BILE R1467 " ideal model delta sigma weight residual 112.19 107.62 4.57 1.15e+00 7.56e-01 1.58e+01 angle pdb=" N BGLY Q1282 " pdb=" CA BGLY Q1282 " pdb=" C BGLY Q1282 " ideal model delta sigma weight residual 113.18 119.96 -6.78 2.37e+00 1.78e-01 8.20e+00 angle pdb=" N BGLY T2071 " pdb=" CA BGLY T2071 " pdb=" C BGLY T2071 " ideal model delta sigma weight residual 113.18 119.94 -6.76 2.37e+00 1.78e-01 8.13e+00 angle pdb=" N BGLY W2860 " pdb=" CA BGLY W2860 " pdb=" C BGLY W2860 " ideal model delta sigma weight residual 113.18 119.86 -6.68 2.37e+00 1.78e-01 7.94e+00 angle pdb=" N BGLY X3123 " pdb=" CA BGLY X3123 " pdb=" C BGLY X3123 " ideal model delta sigma weight residual 113.18 119.67 -6.49 2.37e+00 1.78e-01 7.49e+00 ... (remaining 65251 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.96: 29103 31.96 - 63.91: 585 63.91 - 95.87: 36 95.87 - 127.83: 0 127.83 - 159.78: 12 Dihedral angle restraints: 29736 sinusoidal: 11796 harmonic: 17940 Sorted by residual: dihedral pdb=" CB CGLU U2233 " pdb=" CG CGLU U2233 " pdb=" CD CGLU U2233 " pdb=" OE1CGLU U2233 " ideal model delta sinusoidal sigma weight residual 0.00 -159.78 159.78 1 3.00e+01 1.11e-03 2.07e+01 dihedral pdb=" CB CGLU O 655 " pdb=" CG CGLU O 655 " pdb=" CD CGLU O 655 " pdb=" OE1CGLU O 655 " ideal model delta sinusoidal sigma weight residual 0.00 -159.01 159.01 1 3.00e+01 1.11e-03 2.06e+01 dihedral pdb=" CB CGLU X3022 " pdb=" CG CGLU X3022 " pdb=" CD CGLU X3022 " pdb=" OE1CGLU X3022 " ideal model delta sinusoidal sigma weight residual 0.00 -159.00 159.00 1 3.00e+01 1.11e-03 2.06e+01 ... (remaining 29733 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 4155 0.029 - 0.058: 2180 0.058 - 0.087: 796 0.087 - 0.116: 387 0.116 - 0.145: 30 Chirality restraints: 7548 Sorted by residual: chirality pdb=" CA AASP G1601 " pdb=" N AASP G1601 " pdb=" C AASP G1601 " pdb=" CB AASP G1601 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 5.25e-01 chirality pdb=" CA AASP D 821 " pdb=" N AASP D 821 " pdb=" C AASP D 821 " pdb=" CB AASP D 821 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 5.19e-01 chirality pdb=" CA AASP I2121 " pdb=" N AASP I2121 " pdb=" C AASP I2121 " pdb=" CB AASP I2121 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 5.14e-01 ... (remaining 7545 not shown) Planarity restraints: 8604 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C AASP I2121 " -0.025 5.00e-02 4.00e+02 3.72e-02 2.22e+00 pdb=" N APRO I2122 " 0.064 5.00e-02 4.00e+02 pdb=" CA APRO I2122 " -0.019 5.00e-02 4.00e+02 pdb=" CD APRO I2122 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C AASP D 821 " 0.025 5.00e-02 4.00e+02 3.72e-02 2.21e+00 pdb=" N APRO D 822 " -0.064 5.00e-02 4.00e+02 pdb=" CA APRO D 822 " 0.019 5.00e-02 4.00e+02 pdb=" CD APRO D 822 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C AASP C 561 " 0.025 5.00e-02 4.00e+02 3.71e-02 2.21e+00 pdb=" N APRO C 562 " -0.064 5.00e-02 4.00e+02 pdb=" CA APRO C 562 " 0.019 5.00e-02 4.00e+02 pdb=" CD APRO C 562 " 0.021 5.00e-02 4.00e+02 ... (remaining 8601 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 809 2.67 - 3.23: 46720 3.23 - 3.78: 74844 3.78 - 4.34: 105388 4.34 - 4.90: 172300 Nonbonded interactions: 400061 Sorted by model distance: nonbonded pdb=" NH2BARG P 837 " pdb=" O BALA P 936 " model vdw 2.112 2.520 nonbonded pdb=" O ALEU G1568 " pdb=" OH ATYR G1651 " model vdw 2.212 2.440 nonbonded pdb=" O ALEU D 788 " pdb=" OH ATYR D 871 " model vdw 2.212 2.440 nonbonded pdb=" O ALEU I2088 " pdb=" OH ATYR I2171 " model vdw 2.212 2.440 nonbonded pdb=" O ALEU J2348 " pdb=" OH ATYR J2431 " model vdw 2.212 2.440 ... (remaining 400056 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 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.09 max=0.75 mean=0.49 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.310 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: 8.110 Check model and map are aligned: 0.650 Set scattering table: 0.370 Process input model: 141.240 Find NCS groups from input model: 2.940 Set up NCS constraints: 0.250 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:3.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 158.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8643 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 : 0.004 0.026 48396 Z= 0.253 Angle : 0.559 6.785 65256 Z= 0.341 Chirality : 0.042 0.145 7548 Planarity : 0.004 0.037 8604 Dihedral : 13.828 159.782 18120 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 10.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 0.00 % Allowed : 3.19 % Favored : 96.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.06 (0.09), residues: 6228 helix: -0.61 (0.11), residues: 1548 sheet: -0.90 (0.21), residues: 576 loop : -0.68 (0.09), residues: 4104 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 BHIS U2214 PHE 0.011 0.001 BPHE S1660 TYR 0.012 0.001 BTYR W2818 ARG 0.003 0.000 BARG M 170 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 841 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 841 time to evaluate : 5.435 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 841 average time/residue: 0.8256 time to fit residues: 1117.6292 Evaluate side-chains 841 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 841 time to evaluate : 5.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 526 optimal weight: 6.9990 chunk 472 optimal weight: 6.9990 chunk 262 optimal weight: 7.9990 chunk 161 optimal weight: 1.9990 chunk 319 optimal weight: 10.0000 chunk 252 optimal weight: 4.9990 chunk 489 optimal weight: 4.9990 chunk 189 optimal weight: 6.9990 chunk 297 optimal weight: 10.0000 chunk 364 optimal weight: 10.0000 chunk 566 optimal weight: 10.0000 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 168 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 201 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 249 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 371 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 428 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 461 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 509 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 688 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 769 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 948 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 981 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1151 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1207 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1208 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1468 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1501 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1549 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1642 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1728 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1761 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1988 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2021 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2069 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2248 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2281 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2508 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2541 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2589 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2711 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2767 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2768 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2801 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2849 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3028 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3061 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3109 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 151 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 459 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 511 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 515 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 576 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 612 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 677 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 722 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 730 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 778 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 849 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 901 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 940 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 985 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 993 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1203 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1375 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1466 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1511 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1519 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1567 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1690 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1729 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1774 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1782 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1992 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2045 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2089 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2093 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2154 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2190 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2255 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2297 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2300 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2308 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2563 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2571 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2619 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2742 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2781 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2826 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2878 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2882 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X2979 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3044 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3089 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3097 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3141 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3145 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8754 moved from start: 0.1584 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.055 48396 Z= 0.605 Angle : 0.651 6.949 65256 Z= 0.348 Chirality : 0.046 0.169 7548 Planarity : 0.004 0.042 8604 Dihedral : 4.715 23.066 6792 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 12.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.07 % Favored : 95.93 % Rotamer: Outliers : 0.62 % Allowed : 9.33 % Favored : 90.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.10), residues: 6228 helix: 0.99 (0.12), residues: 1625 sheet: -0.39 (0.23), residues: 486 loop : -0.50 (0.09), residues: 4117 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 AHIS L2965 PHE 0.015 0.002 BPHE M 234 TYR 0.016 0.002 BTYR T2029 ARG 0.006 0.001 BARG M 48 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 788 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 757 time to evaluate : 5.858 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry 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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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 31 outliers final: 31 residues processed: 788 average time/residue: 0.8284 time to fit residues: 1055.0031 Evaluate side-chains 788 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 757 time to evaluate : 5.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 ILE Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain B residue 298 ILE Chi-restraints excluded: chain B residue 335 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 617 ILE Chi-restraints excluded: chain D residue 855 VAL Chi-restraints excluded: chain D residue 877 ILE Chi-restraints excluded: chain E residue 1115 VAL Chi-restraints excluded: chain E residue 1137 ILE Chi-restraints excluded: chain F residue 1375 VAL Chi-restraints excluded: chain F residue 1397 ILE Chi-restraints excluded: chain G residue 1635 VAL Chi-restraints excluded: chain G residue 1657 ILE Chi-restraints excluded: chain H residue 1858 ILE Chi-restraints excluded: chain H residue 1895 VAL Chi-restraints excluded: chain H residue 1917 ILE Chi-restraints excluded: chain I residue 2118 ILE Chi-restraints excluded: chain I residue 2155 VAL Chi-restraints excluded: chain I residue 2177 ILE Chi-restraints excluded: chain J residue 2415 VAL Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain K residue 2638 ILE Chi-restraints excluded: chain K residue 2675 VAL Chi-restraints excluded: chain K residue 2697 ILE Chi-restraints excluded: chain L residue 2935 VAL Chi-restraints excluded: chain L residue 2957 ILE Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain O residue 566 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 314 optimal weight: 0.9990 chunk 175 optimal weight: 1.9990 chunk 471 optimal weight: 0.9990 chunk 385 optimal weight: 1.9990 chunk 156 optimal weight: 10.0000 chunk 567 optimal weight: 5.9990 chunk 613 optimal weight: 0.8980 chunk 505 optimal weight: 0.9980 chunk 562 optimal weight: 0.9990 chunk 193 optimal weight: 0.8980 chunk 455 optimal weight: 0.8980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 25 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 111 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 168 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 249 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 371 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 428 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 461 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 602 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 688 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 805 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 891 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 948 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1151 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1207 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1208 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1382 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1448 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1468 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1585 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1642 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1671 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1728 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1987 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1988 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2021 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2069 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2162 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2248 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2365 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2451 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2508 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2711 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2767 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2768 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2801 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2849 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2942 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3028 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3109 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 248 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 459 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 511 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 677 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 722 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 730 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 901 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 940 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 985 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1037 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1203 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1248 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1300 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1511 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1519 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1690 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1729 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1774 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1953 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1992 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2037 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2045 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2093 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2255 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2297 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2300 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2308 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2417 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2563 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2571 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2742 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2781 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2826 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2878 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2882 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3044 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3089 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3097 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3145 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8673 moved from start: 0.1602 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.019 48396 Z= 0.163 Angle : 0.429 5.825 65256 Z= 0.228 Chirality : 0.041 0.136 7548 Planarity : 0.003 0.036 8604 Dihedral : 4.152 19.188 6792 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 10.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Rotamer: Outliers : 0.63 % Allowed : 10.54 % Favored : 88.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.10), residues: 6228 helix: 1.79 (0.12), residues: 1620 sheet: 0.16 (0.23), residues: 527 loop : -0.20 (0.09), residues: 4081 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 AHIS I2185 PHE 0.013 0.001 BPHE Q1232 TYR 0.008 0.001 ATYR J2525 ARG 0.002 0.000 BARG U2274 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 888 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 856 time to evaluate : 5.485 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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 outliers start: 32 outliers final: 32 residues processed: 879 average time/residue: 0.7748 time to fit residues: 1094.6665 Evaluate side-chains 888 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 856 time to evaluate : 5.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 497 PHE Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 1017 PHE Chi-restraints excluded: chain E residue 1078 ILE Chi-restraints excluded: chain F residue 1338 ILE Chi-restraints excluded: chain G residue 1598 ILE Chi-restraints excluded: chain G residue 1797 PHE Chi-restraints excluded: chain H residue 2057 PHE Chi-restraints excluded: chain J residue 2378 ILE Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain J residue 2577 PHE Chi-restraints excluded: chain K residue 2837 PHE Chi-restraints excluded: chain L residue 2898 ILE Chi-restraints excluded: chain L residue 3097 PHE Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 174 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 303 LEU Chi-restraints excluded: chain O residue 566 LEU Chi-restraints excluded: chain P residue 807 MET Chi-restraints excluded: chain P residue 829 LEU Chi-restraints excluded: chain Q residue 1092 LEU Chi-restraints excluded: chain Q residue 1252 LEU Chi-restraints excluded: chain R residue 1355 LEU Chi-restraints excluded: chain S residue 1618 LEU Chi-restraints excluded: chain S residue 1807 VAL Chi-restraints excluded: chain U residue 2144 LEU Chi-restraints excluded: chain V residue 2407 LEU Chi-restraints excluded: chain V residue 2541 ASP Chi-restraints excluded: chain W residue 2670 LEU Chi-restraints excluded: chain X residue 2933 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 560 optimal weight: 10.0000 chunk 426 optimal weight: 10.0000 chunk 294 optimal weight: 7.9990 chunk 62 optimal weight: 9.9990 chunk 270 optimal weight: 0.9980 chunk 381 optimal weight: 9.9990 chunk 569 optimal weight: 0.2980 chunk 603 optimal weight: 9.9990 chunk 297 optimal weight: 8.9990 chunk 539 optimal weight: 10.0000 chunk 162 optimal weight: 0.8980 overall best weight: 3.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 25 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 201 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 249 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 428 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 461 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 769 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 981 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1151 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1207 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1208 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1728 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1761 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1988 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2021 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2069 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2365 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2450 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2508 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2541 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2589 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2767 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2768 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2801 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3061 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3109 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 151 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 459 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 576 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 677 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 722 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 730 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 778 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 901 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 985 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 993 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1112 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1203 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1248 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1375 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1690 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1774 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1782 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1826 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1901 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1992 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2037 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2045 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2089 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2093 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2164 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2297 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2300 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2417 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2427 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2481 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2563 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2571 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2619 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2826 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3005 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3044 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3089 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3097 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3145 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8735 moved from start: 0.1763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.036 48396 Z= 0.443 Angle : 0.533 6.350 65256 Z= 0.283 Chirality : 0.043 0.137 7548 Planarity : 0.004 0.039 8604 Dihedral : 4.379 20.090 6792 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 11.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.13 % Favored : 95.87 % Rotamer: Outliers : 2.26 % Allowed : 10.34 % Favored : 87.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.10), residues: 6228 helix: 1.91 (0.13), residues: 1627 sheet: -0.07 (0.22), residues: 581 loop : -0.19 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 AHIS I2185 PHE 0.013 0.001 BPHE M 234 TYR 0.014 0.002 BTYR T2029 ARG 0.003 0.000 BARG M 48 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 892 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 778 time to evaluate : 5.227 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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 outliers start: 114 outliers final: 114 residues processed: 868 average time/residue: 0.7888 time to fit residues: 1098.6936 Evaluate side-chains 892 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 778 time to evaluate : 4.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 237 PHE Chi-restraints excluded: chain B residue 335 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 497 PHE Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 617 ILE Chi-restraints excluded: chain C residue 699 LYS Chi-restraints excluded: chain C residue 746 VAL Chi-restraints excluded: chain C residue 757 PHE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 855 VAL Chi-restraints excluded: chain D residue 877 ILE Chi-restraints excluded: chain D residue 959 LYS Chi-restraints excluded: chain D residue 1006 VAL Chi-restraints excluded: chain D residue 1017 PHE Chi-restraints excluded: chain E residue 1078 ILE Chi-restraints excluded: chain E residue 1115 VAL Chi-restraints excluded: chain E residue 1137 ILE Chi-restraints excluded: chain E residue 1219 LYS Chi-restraints excluded: chain E residue 1266 VAL Chi-restraints excluded: chain E residue 1277 PHE Chi-restraints excluded: chain F residue 1338 ILE Chi-restraints excluded: chain F residue 1375 VAL Chi-restraints excluded: chain F residue 1397 ILE Chi-restraints excluded: chain F residue 1444 THR Chi-restraints excluded: chain F residue 1472 ASP Chi-restraints excluded: chain F residue 1479 LYS Chi-restraints excluded: chain F residue 1526 VAL Chi-restraints excluded: chain F residue 1537 PHE Chi-restraints excluded: chain G residue 1598 ILE Chi-restraints excluded: chain G residue 1635 VAL Chi-restraints excluded: chain G residue 1657 ILE Chi-restraints excluded: chain G residue 1739 LYS Chi-restraints excluded: chain G residue 1786 VAL Chi-restraints excluded: chain G residue 1797 PHE Chi-restraints excluded: chain H residue 1895 VAL Chi-restraints excluded: chain H residue 1917 ILE Chi-restraints excluded: chain H residue 1999 LYS Chi-restraints excluded: chain H residue 2046 VAL Chi-restraints excluded: chain H residue 2057 PHE Chi-restraints excluded: chain I residue 2155 VAL Chi-restraints excluded: chain I residue 2177 ILE Chi-restraints excluded: chain I residue 2259 LYS Chi-restraints excluded: chain I residue 2306 VAL Chi-restraints excluded: chain I residue 2317 PHE Chi-restraints excluded: chain J residue 2378 ILE Chi-restraints excluded: chain J residue 2415 VAL Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain J residue 2484 THR Chi-restraints excluded: chain J residue 2519 LYS Chi-restraints excluded: chain J residue 2577 PHE Chi-restraints excluded: chain K residue 2675 VAL Chi-restraints excluded: chain K residue 2697 ILE Chi-restraints excluded: chain K residue 2779 LYS Chi-restraints excluded: chain K residue 2826 VAL Chi-restraints excluded: chain K residue 2837 PHE Chi-restraints excluded: chain L residue 2898 ILE Chi-restraints excluded: chain L residue 2935 VAL Chi-restraints excluded: chain L residue 2957 ILE Chi-restraints excluded: chain L residue 3032 ASP Chi-restraints excluded: chain L residue 3039 LYS Chi-restraints excluded: chain L residue 3086 VAL Chi-restraints excluded: chain L residue 3097 PHE Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 174 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 281 MET Chi-restraints excluded: chain N residue 303 LEU Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain O residue 544 MET Chi-restraints excluded: chain O residue 566 LEU Chi-restraints excluded: chain O residue 630 LEU Chi-restraints excluded: chain O residue 700 ASP Chi-restraints excluded: chain O residue 755 VAL Chi-restraints excluded: chain P residue 807 MET Chi-restraints excluded: chain P residue 829 LEU Chi-restraints excluded: chain P residue 963 ASP Chi-restraints excluded: chain Q residue 1070 MET Chi-restraints excluded: chain Q residue 1092 LEU Chi-restraints excluded: chain Q residue 1156 LEU Chi-restraints excluded: chain Q residue 1252 LEU Chi-restraints excluded: chain R residue 1355 LEU Chi-restraints excluded: chain R residue 1419 LEU Chi-restraints excluded: chain R residue 1489 ASP Chi-restraints excluded: chain R residue 1490 ASP Chi-restraints excluded: chain R residue 1544 VAL Chi-restraints excluded: chain S residue 1618 LEU Chi-restraints excluded: chain S residue 1682 LEU Chi-restraints excluded: chain S residue 1807 VAL Chi-restraints excluded: chain T residue 1881 LEU Chi-restraints excluded: chain T residue 1945 LEU Chi-restraints excluded: chain T residue 2016 ASP Chi-restraints excluded: chain T residue 2070 VAL Chi-restraints excluded: chain U residue 2144 LEU Chi-restraints excluded: chain U residue 2278 ASP Chi-restraints excluded: chain U residue 2333 VAL Chi-restraints excluded: chain V residue 2385 MET Chi-restraints excluded: chain V residue 2407 LEU Chi-restraints excluded: chain V residue 2541 ASP Chi-restraints excluded: chain W residue 2648 MET Chi-restraints excluded: chain W residue 2670 LEU Chi-restraints excluded: chain W residue 2734 LEU Chi-restraints excluded: chain X residue 2911 MET Chi-restraints excluded: chain X residue 2933 LEU Chi-restraints excluded: chain X residue 2997 LEU Chi-restraints excluded: chain X residue 3067 ASP Chi-restraints excluded: chain X residue 3122 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 502 optimal weight: 0.8980 chunk 342 optimal weight: 5.9990 chunk 8 optimal weight: 1.9990 chunk 449 optimal weight: 4.9990 chunk 248 optimal weight: 8.9990 chunk 514 optimal weight: 0.8980 chunk 416 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 307 optimal weight: 0.6980 chunk 541 optimal weight: 4.9990 chunk 152 optimal weight: 0.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 25 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 249 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 371 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 478 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 509 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 668 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 769 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 805 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 928 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1151 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1207 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1258 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1448 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1585 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1642 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1671 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1708 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1728 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1987 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1988 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2069 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2228 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2365 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2767 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3008 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3109 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 115 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 196 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 459 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 515 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 722 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 778 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 901 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 985 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1037 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1164 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1203 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1248 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1628 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1690 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1774 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1953 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1992 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2037 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2093 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2297 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2300 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2308 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2417 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2427 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2482 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2563 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2742 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3005 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3089 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3145 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8681 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 : 0.003 0.019 48396 Z= 0.170 Angle : 0.414 5.612 65256 Z= 0.220 Chirality : 0.041 0.133 7548 Planarity : 0.003 0.035 8604 Dihedral : 4.047 18.614 6792 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 10.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 2.66 % Allowed : 10.75 % Favored : 86.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.89 (0.10), residues: 6228 helix: 2.24 (0.13), residues: 1620 sheet: 0.41 (0.24), residues: 558 loop : -0.03 (0.09), residues: 4050 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 AHIS H1925 PHE 0.011 0.001 BPHE Q1232 TYR 0.008 0.001 ATYR J2525 ARG 0.002 0.000 BARG T1883 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 976 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 842 time to evaluate : 5.976 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 134 outliers final: 134 residues processed: 949 average time/residue: 0.8102 time to fit residues: 1247.3014 Evaluate side-chains 976 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 842 time to evaluate : 5.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 237 PHE Chi-restraints excluded: chain B residue 335 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 404 THR Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 497 PHE Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 617 ILE Chi-restraints excluded: chain C residue 664 THR Chi-restraints excluded: chain C residue 699 LYS Chi-restraints excluded: chain C residue 746 VAL Chi-restraints excluded: chain C residue 757 PHE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 855 VAL Chi-restraints excluded: chain D residue 877 ILE Chi-restraints excluded: chain D residue 924 THR Chi-restraints excluded: chain D residue 946 LEU Chi-restraints excluded: chain D residue 959 LYS Chi-restraints excluded: chain D residue 1006 VAL Chi-restraints excluded: chain D residue 1017 PHE Chi-restraints excluded: chain E residue 1078 ILE Chi-restraints excluded: chain E residue 1115 VAL Chi-restraints excluded: chain E residue 1137 ILE Chi-restraints excluded: chain E residue 1184 THR Chi-restraints excluded: chain E residue 1206 LEU Chi-restraints excluded: chain E residue 1219 LYS Chi-restraints excluded: chain E residue 1266 VAL Chi-restraints excluded: chain E residue 1277 PHE Chi-restraints excluded: chain F residue 1338 ILE Chi-restraints excluded: chain F residue 1375 VAL Chi-restraints excluded: chain F residue 1397 ILE Chi-restraints excluded: chain F residue 1444 THR Chi-restraints excluded: chain F residue 1466 LEU Chi-restraints excluded: chain F residue 1479 LYS Chi-restraints excluded: chain F residue 1526 VAL Chi-restraints excluded: chain F residue 1537 PHE Chi-restraints excluded: chain G residue 1598 ILE Chi-restraints excluded: chain G residue 1635 VAL Chi-restraints excluded: chain G residue 1657 ILE Chi-restraints excluded: chain G residue 1704 THR Chi-restraints excluded: chain G residue 1726 LEU Chi-restraints excluded: chain G residue 1739 LYS Chi-restraints excluded: chain G residue 1786 VAL Chi-restraints excluded: chain G residue 1797 PHE Chi-restraints excluded: chain H residue 1895 VAL Chi-restraints excluded: chain H residue 1917 ILE Chi-restraints excluded: chain H residue 1964 THR Chi-restraints excluded: chain H residue 1986 LEU Chi-restraints excluded: chain H residue 1992 ASP Chi-restraints excluded: chain H residue 1999 LYS Chi-restraints excluded: chain H residue 2046 VAL Chi-restraints excluded: chain H residue 2057 PHE Chi-restraints excluded: chain I residue 2155 VAL Chi-restraints excluded: chain I residue 2177 ILE Chi-restraints excluded: chain I residue 2224 THR Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2259 LYS Chi-restraints excluded: chain I residue 2306 VAL Chi-restraints excluded: chain I residue 2317 PHE Chi-restraints excluded: chain J residue 2378 ILE Chi-restraints excluded: chain J residue 2415 VAL Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain J residue 2484 THR Chi-restraints excluded: chain J residue 2519 LYS Chi-restraints excluded: chain J residue 2566 VAL Chi-restraints excluded: chain J residue 2577 PHE Chi-restraints excluded: chain K residue 2675 VAL Chi-restraints excluded: chain K residue 2697 ILE Chi-restraints excluded: chain K residue 2744 THR Chi-restraints excluded: chain K residue 2779 LYS Chi-restraints excluded: chain K residue 2826 VAL Chi-restraints excluded: chain K residue 2837 PHE Chi-restraints excluded: chain L residue 2898 ILE Chi-restraints excluded: chain L residue 2935 VAL Chi-restraints excluded: chain L residue 2957 ILE Chi-restraints excluded: chain L residue 3004 THR Chi-restraints excluded: chain L residue 3026 LEU Chi-restraints excluded: chain L residue 3039 LYS Chi-restraints excluded: chain L residue 3086 VAL Chi-restraints excluded: chain L residue 3097 PHE Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 174 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 281 MET Chi-restraints excluded: chain N residue 303 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain N residue 438 ASP Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 492 VAL Chi-restraints excluded: chain O residue 544 MET Chi-restraints excluded: chain O residue 566 LEU Chi-restraints excluded: chain O residue 755 VAL Chi-restraints excluded: chain P residue 807 MET Chi-restraints excluded: chain P residue 829 LEU Chi-restraints excluded: chain P residue 893 LEU Chi-restraints excluded: chain P residue 1018 VAL Chi-restraints excluded: chain Q residue 1070 MET Chi-restraints excluded: chain Q residue 1092 LEU Chi-restraints excluded: chain Q residue 1252 LEU Chi-restraints excluded: chain Q residue 1281 VAL Chi-restraints excluded: chain R residue 1333 MET Chi-restraints excluded: chain R residue 1355 LEU Chi-restraints excluded: chain R residue 1544 VAL Chi-restraints excluded: chain S residue 1618 LEU Chi-restraints excluded: chain S residue 1807 VAL Chi-restraints excluded: chain T residue 1859 MET Chi-restraints excluded: chain T residue 1881 LEU Chi-restraints excluded: chain T residue 1945 LEU Chi-restraints excluded: chain T residue 2070 VAL Chi-restraints excluded: chain U residue 2122 MET Chi-restraints excluded: chain U residue 2144 LEU Chi-restraints excluded: chain U residue 2208 LEU Chi-restraints excluded: chain U residue 2279 ASP Chi-restraints excluded: chain U residue 2333 VAL Chi-restraints excluded: chain V residue 2385 MET Chi-restraints excluded: chain V residue 2407 LEU Chi-restraints excluded: chain V residue 2541 ASP Chi-restraints excluded: chain V residue 2596 VAL Chi-restraints excluded: chain W residue 2648 MET Chi-restraints excluded: chain W residue 2670 LEU Chi-restraints excluded: chain W residue 2859 VAL Chi-restraints excluded: chain X residue 2911 MET Chi-restraints excluded: chain X residue 2933 LEU Chi-restraints excluded: chain X residue 3122 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 202 optimal weight: 6.9990 chunk 543 optimal weight: 10.0000 chunk 119 optimal weight: 9.9990 chunk 354 optimal weight: 9.9990 chunk 148 optimal weight: 10.0000 chunk 603 optimal weight: 9.9990 chunk 501 optimal weight: 9.9990 chunk 279 optimal weight: 0.8980 chunk 50 optimal weight: 9.9990 chunk 199 optimal weight: 5.9990 chunk 316 optimal weight: 0.9990 overall best weight: 4.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 25 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 201 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 461 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 509 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 668 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 928 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 981 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1148 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1207 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1258 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1448 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1501 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1585 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1708 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1761 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2021 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2228 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2281 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2541 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2801 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2849 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3061 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 115 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 515 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 576 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 586 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 730 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 875 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 901 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 903 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 993 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1112 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1164 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1375 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1519 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1690 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1782 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1901 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1992 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2045 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2164 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2308 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2427 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2571 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2882 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3005 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3044 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3097 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8756 moved from start: 0.1952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.044 48396 Z= 0.560 Angle : 0.588 6.509 65256 Z= 0.312 Chirality : 0.045 0.153 7548 Planarity : 0.004 0.041 8604 Dihedral : 4.486 20.119 6792 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 12.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.04 % Favored : 94.96 % Rotamer: Outliers : 3.73 % Allowed : 10.97 % Favored : 85.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.10), residues: 6228 helix: 1.93 (0.12), residues: 1632 sheet: 0.21 (0.23), residues: 561 loop : -0.15 (0.09), residues: 4035 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 AHIS L2965 PHE 0.015 0.002 BPHE R1549 TYR 0.015 0.002 BTYR T2029 ARG 0.005 0.000 BARG V2415 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 938 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 750 time to evaluate : 5.629 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash outliers start: 188 outliers final: 188 residues processed: 912 average time/residue: 0.7464 time to fit residues: 1100.3172 Evaluate side-chains 938 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 750 time to evaluate : 5.227 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 ILE Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 237 PHE Chi-restraints excluded: chain B residue 298 ILE Chi-restraints excluded: chain B residue 309 VAL Chi-restraints excluded: chain B residue 335 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 404 THR Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 432 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 497 PHE Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain C residue 569 VAL Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 617 ILE Chi-restraints excluded: chain C residue 664 THR Chi-restraints excluded: chain C residue 686 LEU Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain C residue 699 LYS Chi-restraints excluded: chain C residue 746 VAL Chi-restraints excluded: chain C residue 757 PHE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 855 VAL Chi-restraints excluded: chain D residue 877 ILE Chi-restraints excluded: chain D residue 924 THR Chi-restraints excluded: chain D residue 946 LEU Chi-restraints excluded: chain D residue 952 ASP Chi-restraints excluded: chain D residue 959 LYS Chi-restraints excluded: chain D residue 1006 VAL Chi-restraints excluded: chain D residue 1017 PHE Chi-restraints excluded: chain E residue 1078 ILE Chi-restraints excluded: chain E residue 1115 VAL Chi-restraints excluded: chain E residue 1137 ILE Chi-restraints excluded: chain E residue 1184 THR Chi-restraints excluded: chain E residue 1206 LEU Chi-restraints excluded: chain E residue 1212 ASP Chi-restraints excluded: chain E residue 1219 LYS Chi-restraints excluded: chain E residue 1266 VAL Chi-restraints excluded: chain E residue 1277 PHE Chi-restraints excluded: chain F residue 1338 ILE Chi-restraints excluded: chain F residue 1349 VAL Chi-restraints excluded: chain F residue 1375 VAL Chi-restraints excluded: chain F residue 1397 ILE Chi-restraints excluded: chain F residue 1444 THR Chi-restraints excluded: chain F residue 1466 LEU Chi-restraints excluded: chain F residue 1472 ASP Chi-restraints excluded: chain F residue 1479 LYS Chi-restraints excluded: chain F residue 1526 VAL Chi-restraints excluded: chain F residue 1537 PHE Chi-restraints excluded: chain G residue 1598 ILE Chi-restraints excluded: chain G residue 1635 VAL Chi-restraints excluded: chain G residue 1657 ILE Chi-restraints excluded: chain G residue 1704 THR Chi-restraints excluded: chain G residue 1726 LEU Chi-restraints excluded: chain G residue 1732 ASP Chi-restraints excluded: chain G residue 1739 LYS Chi-restraints excluded: chain G residue 1786 VAL Chi-restraints excluded: chain G residue 1797 PHE Chi-restraints excluded: chain H residue 1858 ILE Chi-restraints excluded: chain H residue 1869 VAL Chi-restraints excluded: chain H residue 1895 VAL Chi-restraints excluded: chain H residue 1917 ILE Chi-restraints excluded: chain H residue 1964 THR Chi-restraints excluded: chain H residue 1986 LEU Chi-restraints excluded: chain H residue 1992 ASP Chi-restraints excluded: chain H residue 1999 LYS Chi-restraints excluded: chain H residue 2046 VAL Chi-restraints excluded: chain H residue 2057 PHE Chi-restraints excluded: chain I residue 2118 ILE Chi-restraints excluded: chain I residue 2129 VAL Chi-restraints excluded: chain I residue 2155 VAL Chi-restraints excluded: chain I residue 2177 ILE Chi-restraints excluded: chain I residue 2224 THR Chi-restraints excluded: chain I residue 2246 LEU Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2259 LYS Chi-restraints excluded: chain I residue 2306 VAL Chi-restraints excluded: chain I residue 2317 PHE Chi-restraints excluded: chain J residue 2378 ILE Chi-restraints excluded: chain J residue 2415 VAL Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain J residue 2484 THR Chi-restraints excluded: chain J residue 2512 ASP Chi-restraints excluded: chain J residue 2519 LYS Chi-restraints excluded: chain J residue 2566 VAL Chi-restraints excluded: chain J residue 2577 PHE Chi-restraints excluded: chain K residue 2638 ILE Chi-restraints excluded: chain K residue 2675 VAL Chi-restraints excluded: chain K residue 2697 ILE Chi-restraints excluded: chain K residue 2744 THR Chi-restraints excluded: chain K residue 2766 LEU Chi-restraints excluded: chain K residue 2772 ASP Chi-restraints excluded: chain K residue 2779 LYS Chi-restraints excluded: chain K residue 2826 VAL Chi-restraints excluded: chain K residue 2837 PHE Chi-restraints excluded: chain L residue 2898 ILE Chi-restraints excluded: chain L residue 2935 VAL Chi-restraints excluded: chain L residue 2957 ILE Chi-restraints excluded: chain L residue 3004 THR Chi-restraints excluded: chain L residue 3026 LEU Chi-restraints excluded: chain L residue 3032 ASP Chi-restraints excluded: chain L residue 3039 LYS Chi-restraints excluded: chain L residue 3086 VAL Chi-restraints excluded: chain L residue 3097 PHE Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 174 ASP Chi-restraints excluded: chain M residue 175 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 281 MET Chi-restraints excluded: chain N residue 291 ILE Chi-restraints excluded: chain N residue 303 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain N residue 438 ASP Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 492 VAL Chi-restraints excluded: chain O residue 544 MET Chi-restraints excluded: chain O residue 547 VAL Chi-restraints excluded: chain O residue 554 ILE Chi-restraints excluded: chain O residue 566 LEU Chi-restraints excluded: chain O residue 630 LEU Chi-restraints excluded: chain O residue 700 ASP Chi-restraints excluded: chain O residue 701 ASP Chi-restraints excluded: chain O residue 755 VAL Chi-restraints excluded: chain P residue 807 MET Chi-restraints excluded: chain P residue 829 LEU Chi-restraints excluded: chain P residue 893 LEU Chi-restraints excluded: chain P residue 963 ASP Chi-restraints excluded: chain P residue 1018 VAL Chi-restraints excluded: chain Q residue 1070 MET Chi-restraints excluded: chain Q residue 1080 ILE Chi-restraints excluded: chain Q residue 1092 LEU Chi-restraints excluded: chain Q residue 1156 LEU Chi-restraints excluded: chain Q residue 1227 ASP Chi-restraints excluded: chain Q residue 1252 LEU Chi-restraints excluded: chain Q residue 1281 VAL Chi-restraints excluded: chain R residue 1333 MET Chi-restraints excluded: chain R residue 1343 ILE Chi-restraints excluded: chain R residue 1355 LEU Chi-restraints excluded: chain R residue 1419 LEU Chi-restraints excluded: chain R residue 1489 ASP Chi-restraints excluded: chain R residue 1490 ASP Chi-restraints excluded: chain R residue 1544 VAL Chi-restraints excluded: chain S residue 1606 ILE Chi-restraints excluded: chain S residue 1618 LEU Chi-restraints excluded: chain S residue 1682 LEU Chi-restraints excluded: chain S residue 1753 ASP Chi-restraints excluded: chain S residue 1807 VAL Chi-restraints excluded: chain T residue 1859 MET Chi-restraints excluded: chain T residue 1869 ILE Chi-restraints excluded: chain T residue 1881 LEU Chi-restraints excluded: chain T residue 1945 LEU Chi-restraints excluded: chain T residue 2016 ASP Chi-restraints excluded: chain T residue 2070 VAL Chi-restraints excluded: chain U residue 2122 MET Chi-restraints excluded: chain U residue 2132 ILE Chi-restraints excluded: chain U residue 2144 LEU Chi-restraints excluded: chain U residue 2208 LEU Chi-restraints excluded: chain U residue 2278 ASP Chi-restraints excluded: chain U residue 2279 ASP Chi-restraints excluded: chain U residue 2333 VAL Chi-restraints excluded: chain V residue 2385 MET Chi-restraints excluded: chain V residue 2395 ILE Chi-restraints excluded: chain V residue 2407 LEU Chi-restraints excluded: chain V residue 2410 VAL Chi-restraints excluded: chain V residue 2541 ASP Chi-restraints excluded: chain V residue 2542 ASP Chi-restraints excluded: chain V residue 2596 VAL Chi-restraints excluded: chain W residue 2648 MET Chi-restraints excluded: chain W residue 2658 ILE Chi-restraints excluded: chain W residue 2670 LEU Chi-restraints excluded: chain W residue 2734 LEU Chi-restraints excluded: chain W residue 2805 ASP Chi-restraints excluded: chain W residue 2859 VAL Chi-restraints excluded: chain X residue 2911 MET Chi-restraints excluded: chain X residue 2921 ILE Chi-restraints excluded: chain X residue 2933 LEU Chi-restraints excluded: chain X residue 2997 LEU Chi-restraints excluded: chain X residue 3067 ASP Chi-restraints excluded: chain X residue 3068 ASP Chi-restraints excluded: chain X residue 3122 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 582 optimal weight: 6.9990 chunk 68 optimal weight: 2.9990 chunk 343 optimal weight: 3.9990 chunk 440 optimal weight: 2.9990 chunk 341 optimal weight: 6.9990 chunk 508 optimal weight: 1.9990 chunk 337 optimal weight: 10.0000 chunk 601 optimal weight: 4.9990 chunk 376 optimal weight: 1.9990 chunk 366 optimal weight: 0.8980 chunk 277 optimal weight: 1.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 25 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 461 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 509 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 668 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 769 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 805 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 928 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1207 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1549 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1585 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1708 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1987 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2021 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2069 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2228 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2329 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2365 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2708 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2767 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2801 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3008 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3109 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 115 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 459 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 515 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 576 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 586 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 778 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 993 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1164 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1203 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1519 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1567 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1782 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1953 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1992 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2045 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2093 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2356 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2417 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2427 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2482 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2571 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2742 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3005 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3145 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8709 moved from start: 0.1935 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.024 48396 Z= 0.257 Angle : 0.447 5.841 65256 Z= 0.237 Chirality : 0.042 0.131 7548 Planarity : 0.003 0.038 8604 Dihedral : 4.206 19.178 6792 Min Nonbonded Distance : 2.189 Molprobity Statistics. All-atom Clashscore : 10.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.33 % Favored : 95.67 % Rotamer: Outliers : 3.51 % Allowed : 11.77 % Favored : 84.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.85 (0.10), residues: 6228 helix: 2.22 (0.13), residues: 1621 sheet: 0.36 (0.23), residues: 582 loop : -0.06 (0.09), residues: 4025 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 AHIS F1405 PHE 0.011 0.001 BPHE R1397 TYR 0.010 0.001 BTYR T2029 ARG 0.002 0.000 BARG V2415 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 992 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 815 time to evaluate : 5.423 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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 outliers start: 177 outliers final: 177 residues processed: 963 average time/residue: 0.7492 time to fit residues: 1168.7396 Evaluate side-chains 992 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 815 time to evaluate : 5.497 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 ILE Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 237 PHE Chi-restraints excluded: chain B residue 298 ILE Chi-restraints excluded: chain B residue 309 VAL Chi-restraints excluded: chain B residue 335 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 404 THR Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 432 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 497 PHE Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain C residue 569 VAL Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 617 ILE Chi-restraints excluded: chain C residue 664 THR Chi-restraints excluded: chain C residue 686 LEU Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain C residue 699 LYS Chi-restraints excluded: chain C residue 746 VAL Chi-restraints excluded: chain C residue 757 PHE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 855 VAL Chi-restraints excluded: chain D residue 877 ILE Chi-restraints excluded: chain D residue 924 THR Chi-restraints excluded: chain D residue 946 LEU Chi-restraints excluded: chain D residue 959 LYS Chi-restraints excluded: chain D residue 1006 VAL Chi-restraints excluded: chain D residue 1017 PHE Chi-restraints excluded: chain E residue 1078 ILE Chi-restraints excluded: chain E residue 1089 VAL Chi-restraints excluded: chain E residue 1115 VAL Chi-restraints excluded: chain E residue 1137 ILE Chi-restraints excluded: chain E residue 1184 THR Chi-restraints excluded: chain E residue 1206 LEU Chi-restraints excluded: chain E residue 1212 ASP Chi-restraints excluded: chain E residue 1219 LYS Chi-restraints excluded: chain E residue 1266 VAL Chi-restraints excluded: chain E residue 1277 PHE Chi-restraints excluded: chain F residue 1338 ILE Chi-restraints excluded: chain F residue 1349 VAL Chi-restraints excluded: chain F residue 1375 VAL Chi-restraints excluded: chain F residue 1397 ILE Chi-restraints excluded: chain F residue 1444 THR Chi-restraints excluded: chain F residue 1466 LEU Chi-restraints excluded: chain F residue 1479 LYS Chi-restraints excluded: chain F residue 1526 VAL Chi-restraints excluded: chain F residue 1537 PHE Chi-restraints excluded: chain G residue 1598 ILE Chi-restraints excluded: chain G residue 1635 VAL Chi-restraints excluded: chain G residue 1657 ILE Chi-restraints excluded: chain G residue 1704 THR Chi-restraints excluded: chain G residue 1726 LEU Chi-restraints excluded: chain G residue 1739 LYS Chi-restraints excluded: chain G residue 1786 VAL Chi-restraints excluded: chain G residue 1797 PHE Chi-restraints excluded: chain H residue 1858 ILE Chi-restraints excluded: chain H residue 1869 VAL Chi-restraints excluded: chain H residue 1895 VAL Chi-restraints excluded: chain H residue 1917 ILE Chi-restraints excluded: chain H residue 1964 THR Chi-restraints excluded: chain H residue 1986 LEU Chi-restraints excluded: chain H residue 1992 ASP Chi-restraints excluded: chain H residue 1999 LYS Chi-restraints excluded: chain H residue 2046 VAL Chi-restraints excluded: chain H residue 2057 PHE Chi-restraints excluded: chain I residue 2118 ILE Chi-restraints excluded: chain I residue 2129 VAL Chi-restraints excluded: chain I residue 2155 VAL Chi-restraints excluded: chain I residue 2177 ILE Chi-restraints excluded: chain I residue 2224 THR Chi-restraints excluded: chain I residue 2246 LEU Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2259 LYS Chi-restraints excluded: chain I residue 2306 VAL Chi-restraints excluded: chain I residue 2317 PHE Chi-restraints excluded: chain J residue 2378 ILE Chi-restraints excluded: chain J residue 2415 VAL Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain J residue 2484 THR Chi-restraints excluded: chain J residue 2506 LEU Chi-restraints excluded: chain J residue 2519 LYS Chi-restraints excluded: chain J residue 2566 VAL Chi-restraints excluded: chain J residue 2577 PHE Chi-restraints excluded: chain K residue 2638 ILE Chi-restraints excluded: chain K residue 2649 VAL Chi-restraints excluded: chain K residue 2675 VAL Chi-restraints excluded: chain K residue 2697 ILE Chi-restraints excluded: chain K residue 2744 THR Chi-restraints excluded: chain K residue 2766 LEU Chi-restraints excluded: chain K residue 2779 LYS Chi-restraints excluded: chain K residue 2826 VAL Chi-restraints excluded: chain K residue 2837 PHE Chi-restraints excluded: chain L residue 2898 ILE Chi-restraints excluded: chain L residue 2909 VAL Chi-restraints excluded: chain L residue 2935 VAL Chi-restraints excluded: chain L residue 2957 ILE Chi-restraints excluded: chain L residue 3004 THR Chi-restraints excluded: chain L residue 3026 LEU Chi-restraints excluded: chain L residue 3039 LYS Chi-restraints excluded: chain L residue 3086 VAL Chi-restraints excluded: chain L residue 3097 PHE Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 174 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 281 MET Chi-restraints excluded: chain N residue 303 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain N residue 438 ASP Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 492 VAL Chi-restraints excluded: chain O residue 544 MET Chi-restraints excluded: chain O residue 547 VAL Chi-restraints excluded: chain O residue 566 LEU Chi-restraints excluded: chain O residue 630 LEU Chi-restraints excluded: chain O residue 755 VAL Chi-restraints excluded: chain P residue 807 MET Chi-restraints excluded: chain P residue 817 ILE Chi-restraints excluded: chain P residue 829 LEU Chi-restraints excluded: chain P residue 893 LEU Chi-restraints excluded: chain P residue 963 ASP Chi-restraints excluded: chain P residue 964 ASP Chi-restraints excluded: chain P residue 1018 VAL Chi-restraints excluded: chain Q residue 1070 MET Chi-restraints excluded: chain Q residue 1080 ILE Chi-restraints excluded: chain Q residue 1092 LEU Chi-restraints excluded: chain Q residue 1156 LEU Chi-restraints excluded: chain Q residue 1227 ASP Chi-restraints excluded: chain Q residue 1252 LEU Chi-restraints excluded: chain Q residue 1281 VAL Chi-restraints excluded: chain R residue 1333 MET Chi-restraints excluded: chain R residue 1355 LEU Chi-restraints excluded: chain R residue 1419 LEU Chi-restraints excluded: chain R residue 1489 ASP Chi-restraints excluded: chain R residue 1544 VAL Chi-restraints excluded: chain S residue 1618 LEU Chi-restraints excluded: chain S residue 1682 LEU Chi-restraints excluded: chain S residue 1753 ASP Chi-restraints excluded: chain S residue 1807 VAL Chi-restraints excluded: chain T residue 1859 MET Chi-restraints excluded: chain T residue 1869 ILE Chi-restraints excluded: chain T residue 1881 LEU Chi-restraints excluded: chain T residue 1945 LEU Chi-restraints excluded: chain T residue 2070 VAL Chi-restraints excluded: chain U residue 2122 MET Chi-restraints excluded: chain U residue 2144 LEU Chi-restraints excluded: chain U residue 2208 LEU Chi-restraints excluded: chain U residue 2278 ASP Chi-restraints excluded: chain U residue 2279 ASP Chi-restraints excluded: chain U residue 2333 VAL Chi-restraints excluded: chain V residue 2385 MET Chi-restraints excluded: chain V residue 2407 LEU Chi-restraints excluded: chain V residue 2541 ASP Chi-restraints excluded: chain V residue 2596 VAL Chi-restraints excluded: chain W residue 2648 MET Chi-restraints excluded: chain W residue 2658 ILE Chi-restraints excluded: chain W residue 2670 LEU Chi-restraints excluded: chain W residue 2734 LEU Chi-restraints excluded: chain W residue 2805 ASP Chi-restraints excluded: chain W residue 2859 VAL Chi-restraints excluded: chain X residue 2911 MET Chi-restraints excluded: chain X residue 2933 LEU Chi-restraints excluded: chain X residue 2997 LEU Chi-restraints excluded: chain X residue 3067 ASP Chi-restraints excluded: chain X residue 3068 ASP Chi-restraints excluded: chain X residue 3122 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 372 optimal weight: 3.9990 chunk 240 optimal weight: 0.0020 chunk 359 optimal weight: 3.9990 chunk 181 optimal weight: 0.6980 chunk 118 optimal weight: 10.0000 chunk 116 optimal weight: 4.9990 chunk 382 optimal weight: 9.9990 chunk 409 optimal weight: 5.9990 chunk 297 optimal weight: 10.0000 chunk 56 optimal weight: 0.0030 chunk 472 optimal weight: 8.9990 overall best weight: 1.7402 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 25 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 249 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 408 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 509 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 668 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 769 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 805 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 928 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1151 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1188 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1207 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1448 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1549 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1585 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1642 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1708 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1987 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2069 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2228 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2329 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2365 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2589 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2711 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2748 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2767 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3008 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3109 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 115 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 252 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 515 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 586 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 719 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 778 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 901 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 904 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1164 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1508 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1567 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1690 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1693 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1953 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2093 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2297 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2300 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2356 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2417 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2427 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2482 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2619 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2742 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3005 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3086 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3145 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8700 moved from start: 0.1992 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 48396 Z= 0.231 Angle : 0.429 5.586 65256 Z= 0.227 Chirality : 0.041 0.134 7548 Planarity : 0.003 0.036 8604 Dihedral : 4.046 17.932 6792 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 9.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.10 % Favored : 95.90 % Rotamer: Outliers : 3.63 % Allowed : 11.90 % Favored : 84.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.98 (0.10), residues: 6228 helix: 2.37 (0.13), residues: 1620 sheet: 0.52 (0.23), residues: 579 loop : -0.01 (0.09), residues: 4029 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 AHIS K2705 PHE 0.011 0.001 BPHE R1397 TYR 0.009 0.001 BTYR X3081 ARG 0.002 0.000 BARG T1883 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1020 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 837 time to evaluate : 5.570 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry 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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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash outliers start: 183 outliers final: 183 residues processed: 989 average time/residue: 0.7546 time to fit residues: 1204.0847 Evaluate side-chains 1020 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 837 time to evaluate : 5.193 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 ILE Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 237 PHE Chi-restraints excluded: chain B residue 298 ILE Chi-restraints excluded: chain B residue 335 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 404 THR Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 432 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 497 PHE Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain C residue 569 VAL Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 617 ILE Chi-restraints excluded: chain C residue 664 THR Chi-restraints excluded: chain C residue 686 LEU Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain C residue 699 LYS Chi-restraints excluded: chain C residue 746 VAL Chi-restraints excluded: chain C residue 757 PHE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 829 VAL Chi-restraints excluded: chain D residue 855 VAL Chi-restraints excluded: chain D residue 877 ILE Chi-restraints excluded: chain D residue 924 THR Chi-restraints excluded: chain D residue 946 LEU Chi-restraints excluded: chain D residue 959 LYS Chi-restraints excluded: chain D residue 1006 VAL Chi-restraints excluded: chain D residue 1017 PHE Chi-restraints excluded: chain E residue 1078 ILE Chi-restraints excluded: chain E residue 1089 VAL Chi-restraints excluded: chain E residue 1115 VAL Chi-restraints excluded: chain E residue 1137 ILE Chi-restraints excluded: chain E residue 1184 THR Chi-restraints excluded: chain E residue 1206 LEU Chi-restraints excluded: chain E residue 1212 ASP Chi-restraints excluded: chain E residue 1266 VAL Chi-restraints excluded: chain E residue 1277 PHE Chi-restraints excluded: chain F residue 1338 ILE Chi-restraints excluded: chain F residue 1349 VAL Chi-restraints excluded: chain F residue 1375 VAL Chi-restraints excluded: chain F residue 1397 ILE Chi-restraints excluded: chain F residue 1444 THR Chi-restraints excluded: chain F residue 1466 LEU Chi-restraints excluded: chain F residue 1472 ASP Chi-restraints excluded: chain F residue 1479 LYS Chi-restraints excluded: chain F residue 1526 VAL Chi-restraints excluded: chain F residue 1537 PHE Chi-restraints excluded: chain G residue 1598 ILE Chi-restraints excluded: chain G residue 1609 VAL Chi-restraints excluded: chain G residue 1635 VAL Chi-restraints excluded: chain G residue 1657 ILE Chi-restraints excluded: chain G residue 1704 THR Chi-restraints excluded: chain G residue 1726 LEU Chi-restraints excluded: chain G residue 1732 ASP Chi-restraints excluded: chain G residue 1739 LYS Chi-restraints excluded: chain G residue 1786 VAL Chi-restraints excluded: chain G residue 1797 PHE Chi-restraints excluded: chain H residue 1858 ILE Chi-restraints excluded: chain H residue 1869 VAL Chi-restraints excluded: chain H residue 1895 VAL Chi-restraints excluded: chain H residue 1917 ILE Chi-restraints excluded: chain H residue 1964 THR Chi-restraints excluded: chain H residue 1986 LEU Chi-restraints excluded: chain H residue 1992 ASP Chi-restraints excluded: chain H residue 1999 LYS Chi-restraints excluded: chain H residue 2046 VAL Chi-restraints excluded: chain H residue 2057 PHE Chi-restraints excluded: chain I residue 2118 ILE Chi-restraints excluded: chain I residue 2129 VAL Chi-restraints excluded: chain I residue 2155 VAL Chi-restraints excluded: chain I residue 2177 ILE Chi-restraints excluded: chain I residue 2224 THR Chi-restraints excluded: chain I residue 2246 LEU Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2259 LYS Chi-restraints excluded: chain I residue 2306 VAL Chi-restraints excluded: chain I residue 2317 PHE Chi-restraints excluded: chain I residue 2336 LEU Chi-restraints excluded: chain J residue 2378 ILE Chi-restraints excluded: chain J residue 2389 VAL Chi-restraints excluded: chain J residue 2415 VAL Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain J residue 2484 THR Chi-restraints excluded: chain J residue 2506 LEU Chi-restraints excluded: chain J residue 2512 ASP Chi-restraints excluded: chain J residue 2519 LYS Chi-restraints excluded: chain J residue 2566 VAL Chi-restraints excluded: chain J residue 2577 PHE Chi-restraints excluded: chain J residue 2596 LEU Chi-restraints excluded: chain K residue 2638 ILE Chi-restraints excluded: chain K residue 2649 VAL Chi-restraints excluded: chain K residue 2675 VAL Chi-restraints excluded: chain K residue 2697 ILE Chi-restraints excluded: chain K residue 2744 THR Chi-restraints excluded: chain K residue 2766 LEU Chi-restraints excluded: chain K residue 2779 LYS Chi-restraints excluded: chain K residue 2826 VAL Chi-restraints excluded: chain K residue 2837 PHE Chi-restraints excluded: chain L residue 2898 ILE Chi-restraints excluded: chain L residue 2909 VAL Chi-restraints excluded: chain L residue 2935 VAL Chi-restraints excluded: chain L residue 2957 ILE Chi-restraints excluded: chain L residue 3004 THR Chi-restraints excluded: chain L residue 3026 LEU Chi-restraints excluded: chain L residue 3086 VAL Chi-restraints excluded: chain L residue 3097 PHE Chi-restraints excluded: chain L residue 3116 LEU Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 174 ASP Chi-restraints excluded: chain M residue 175 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 281 MET Chi-restraints excluded: chain N residue 291 ILE Chi-restraints excluded: chain N residue 303 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain N residue 438 ASP Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 492 VAL Chi-restraints excluded: chain O residue 544 MET Chi-restraints excluded: chain O residue 547 VAL Chi-restraints excluded: chain O residue 566 LEU Chi-restraints excluded: chain O residue 630 LEU Chi-restraints excluded: chain O residue 701 ASP Chi-restraints excluded: chain O residue 755 VAL Chi-restraints excluded: chain P residue 807 MET Chi-restraints excluded: chain P residue 817 ILE Chi-restraints excluded: chain P residue 829 LEU Chi-restraints excluded: chain P residue 893 LEU Chi-restraints excluded: chain P residue 963 ASP Chi-restraints excluded: chain P residue 964 ASP Chi-restraints excluded: chain P residue 1018 VAL Chi-restraints excluded: chain Q residue 1070 MET Chi-restraints excluded: chain Q residue 1092 LEU Chi-restraints excluded: chain Q residue 1156 LEU Chi-restraints excluded: chain Q residue 1227 ASP Chi-restraints excluded: chain Q residue 1252 LEU Chi-restraints excluded: chain Q residue 1281 VAL Chi-restraints excluded: chain R residue 1333 MET Chi-restraints excluded: chain R residue 1355 LEU Chi-restraints excluded: chain R residue 1419 LEU Chi-restraints excluded: chain R residue 1489 ASP Chi-restraints excluded: chain R residue 1544 VAL Chi-restraints excluded: chain S residue 1618 LEU Chi-restraints excluded: chain S residue 1682 LEU Chi-restraints excluded: chain S residue 1753 ASP Chi-restraints excluded: chain S residue 1807 VAL Chi-restraints excluded: chain T residue 1859 MET Chi-restraints excluded: chain T residue 1881 LEU Chi-restraints excluded: chain T residue 1945 LEU Chi-restraints excluded: chain T residue 2070 VAL Chi-restraints excluded: chain U residue 2122 MET Chi-restraints excluded: chain U residue 2144 LEU Chi-restraints excluded: chain U residue 2208 LEU Chi-restraints excluded: chain U residue 2279 ASP Chi-restraints excluded: chain U residue 2333 VAL Chi-restraints excluded: chain V residue 2385 MET Chi-restraints excluded: chain V residue 2407 LEU Chi-restraints excluded: chain V residue 2410 VAL Chi-restraints excluded: chain V residue 2541 ASP Chi-restraints excluded: chain V residue 2596 VAL Chi-restraints excluded: chain W residue 2648 MET Chi-restraints excluded: chain W residue 2670 LEU Chi-restraints excluded: chain W residue 2734 LEU Chi-restraints excluded: chain W residue 2805 ASP Chi-restraints excluded: chain W residue 2859 VAL Chi-restraints excluded: chain X residue 2911 MET Chi-restraints excluded: chain X residue 2933 LEU Chi-restraints excluded: chain X residue 2997 LEU Chi-restraints excluded: chain X residue 3067 ASP Chi-restraints excluded: chain X residue 3068 ASP Chi-restraints excluded: chain X residue 3122 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 547 optimal weight: 7.9990 chunk 576 optimal weight: 9.9990 chunk 525 optimal weight: 6.9990 chunk 560 optimal weight: 9.9990 chunk 337 optimal weight: 10.0000 chunk 244 optimal weight: 10.0000 chunk 440 optimal weight: 10.0000 chunk 171 optimal weight: 5.9990 chunk 506 optimal weight: 10.0000 chunk 530 optimal weight: 9.9990 chunk 558 optimal weight: 0.8980 overall best weight: 6.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 201 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 461 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 509 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 668 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 981 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1188 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1382 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1501 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1585 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1642 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1668 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1761 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2021 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2228 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2281 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2541 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2801 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2849 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3061 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 115 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 349 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 515 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 586 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 730 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 849 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 875 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 904 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 993 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1112 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1138 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1375 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1401 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1519 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1664 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1693 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1782 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1901 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1927 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2045 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2164 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2308 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2427 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2453 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2482 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2571 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2716 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2882 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X2953 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3005 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3097 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8779 moved from start: 0.2146 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 0.057 48396 Z= 0.716 Angle : 0.678 6.799 65256 Z= 0.360 Chirality : 0.048 0.182 7548 Planarity : 0.004 0.043 8604 Dihedral : 4.706 21.698 6792 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 12.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.46 % Favored : 94.54 % Rotamer: Outliers : 3.91 % Allowed : 11.88 % Favored : 84.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.10), residues: 6228 helix: 1.81 (0.12), residues: 1632 sheet: 0.51 (0.23), residues: 480 loop : -0.26 (0.09), residues: 4116 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 AHIS I2185 PHE 0.017 0.002 BPHE R1549 TYR 0.016 0.002 BTYR T2029 ARG 0.006 0.001 BARG M 48 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 918 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 721 time to evaluate : 5.902 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash 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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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 197 outliers final: 197 residues processed: 894 average time/residue: 0.7699 time to fit residues: 1112.5630 Evaluate side-chains 918 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 721 time to evaluate : 4.732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 ILE Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 237 PHE Chi-restraints excluded: chain B residue 298 ILE Chi-restraints excluded: chain B residue 309 VAL Chi-restraints excluded: chain B residue 335 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 404 THR Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 432 ASP Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 497 PHE Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 617 ILE Chi-restraints excluded: chain C residue 664 THR Chi-restraints excluded: chain C residue 686 LEU Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain C residue 699 LYS Chi-restraints excluded: chain C residue 746 VAL Chi-restraints excluded: chain C residue 757 PHE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 829 VAL Chi-restraints excluded: chain D residue 855 VAL Chi-restraints excluded: chain D residue 877 ILE Chi-restraints excluded: chain D residue 924 THR Chi-restraints excluded: chain D residue 952 ASP Chi-restraints excluded: chain D residue 959 LYS Chi-restraints excluded: chain D residue 1006 VAL Chi-restraints excluded: chain D residue 1017 PHE Chi-restraints excluded: chain E residue 1078 ILE Chi-restraints excluded: chain E residue 1089 VAL Chi-restraints excluded: chain E residue 1115 VAL Chi-restraints excluded: chain E residue 1137 ILE Chi-restraints excluded: chain E residue 1184 THR Chi-restraints excluded: chain E residue 1206 LEU Chi-restraints excluded: chain E residue 1212 ASP Chi-restraints excluded: chain E residue 1219 LYS Chi-restraints excluded: chain E residue 1266 VAL Chi-restraints excluded: chain E residue 1277 PHE Chi-restraints excluded: chain F residue 1338 ILE Chi-restraints excluded: chain F residue 1349 VAL Chi-restraints excluded: chain F residue 1375 VAL Chi-restraints excluded: chain F residue 1397 ILE Chi-restraints excluded: chain F residue 1444 THR Chi-restraints excluded: chain F residue 1466 LEU Chi-restraints excluded: chain F residue 1472 ASP Chi-restraints excluded: chain F residue 1479 LYS Chi-restraints excluded: chain F residue 1526 VAL Chi-restraints excluded: chain F residue 1537 PHE Chi-restraints excluded: chain G residue 1598 ILE Chi-restraints excluded: chain G residue 1609 VAL Chi-restraints excluded: chain G residue 1635 VAL Chi-restraints excluded: chain G residue 1657 ILE Chi-restraints excluded: chain G residue 1704 THR Chi-restraints excluded: chain G residue 1726 LEU Chi-restraints excluded: chain G residue 1732 ASP Chi-restraints excluded: chain G residue 1739 LYS Chi-restraints excluded: chain G residue 1786 VAL Chi-restraints excluded: chain G residue 1797 PHE Chi-restraints excluded: chain H residue 1858 ILE Chi-restraints excluded: chain H residue 1869 VAL Chi-restraints excluded: chain H residue 1895 VAL Chi-restraints excluded: chain H residue 1917 ILE Chi-restraints excluded: chain H residue 1964 THR Chi-restraints excluded: chain H residue 1986 LEU Chi-restraints excluded: chain H residue 1992 ASP Chi-restraints excluded: chain H residue 1999 LYS Chi-restraints excluded: chain H residue 2046 VAL Chi-restraints excluded: chain H residue 2057 PHE Chi-restraints excluded: chain I residue 2118 ILE Chi-restraints excluded: chain I residue 2129 VAL Chi-restraints excluded: chain I residue 2155 VAL Chi-restraints excluded: chain I residue 2177 ILE Chi-restraints excluded: chain I residue 2224 THR Chi-restraints excluded: chain I residue 2246 LEU Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2259 LYS Chi-restraints excluded: chain I residue 2306 VAL Chi-restraints excluded: chain I residue 2317 PHE Chi-restraints excluded: chain I residue 2336 LEU Chi-restraints excluded: chain J residue 2378 ILE Chi-restraints excluded: chain J residue 2389 VAL Chi-restraints excluded: chain J residue 2415 VAL Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain J residue 2484 THR Chi-restraints excluded: chain J residue 2506 LEU Chi-restraints excluded: chain J residue 2512 ASP Chi-restraints excluded: chain J residue 2519 LYS Chi-restraints excluded: chain J residue 2566 VAL Chi-restraints excluded: chain J residue 2577 PHE Chi-restraints excluded: chain K residue 2638 ILE Chi-restraints excluded: chain K residue 2649 VAL Chi-restraints excluded: chain K residue 2675 VAL Chi-restraints excluded: chain K residue 2697 ILE Chi-restraints excluded: chain K residue 2744 THR Chi-restraints excluded: chain K residue 2766 LEU Chi-restraints excluded: chain K residue 2772 ASP Chi-restraints excluded: chain K residue 2779 LYS Chi-restraints excluded: chain K residue 2826 VAL Chi-restraints excluded: chain K residue 2837 PHE Chi-restraints excluded: chain L residue 2898 ILE Chi-restraints excluded: chain L residue 2909 VAL Chi-restraints excluded: chain L residue 2935 VAL Chi-restraints excluded: chain L residue 2957 ILE Chi-restraints excluded: chain L residue 3004 THR Chi-restraints excluded: chain L residue 3026 LEU Chi-restraints excluded: chain L residue 3032 ASP Chi-restraints excluded: chain L residue 3039 LYS Chi-restraints excluded: chain L residue 3086 VAL Chi-restraints excluded: chain L residue 3097 PHE Chi-restraints excluded: chain L residue 3116 LEU Chi-restraints excluded: chain M residue 28 ILE Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 174 ASP Chi-restraints excluded: chain M residue 175 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 281 MET Chi-restraints excluded: chain N residue 291 ILE Chi-restraints excluded: chain N residue 303 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain N residue 438 ASP Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 492 VAL Chi-restraints excluded: chain O residue 544 MET Chi-restraints excluded: chain O residue 547 VAL Chi-restraints excluded: chain O residue 554 ILE Chi-restraints excluded: chain O residue 566 LEU Chi-restraints excluded: chain O residue 630 LEU Chi-restraints excluded: chain O residue 700 ASP Chi-restraints excluded: chain O residue 701 ASP Chi-restraints excluded: chain O residue 755 VAL Chi-restraints excluded: chain P residue 807 MET Chi-restraints excluded: chain P residue 817 ILE Chi-restraints excluded: chain P residue 829 LEU Chi-restraints excluded: chain P residue 893 LEU Chi-restraints excluded: chain P residue 963 ASP Chi-restraints excluded: chain P residue 964 ASP Chi-restraints excluded: chain P residue 1018 VAL Chi-restraints excluded: chain Q residue 1070 MET Chi-restraints excluded: chain Q residue 1080 ILE Chi-restraints excluded: chain Q residue 1092 LEU Chi-restraints excluded: chain Q residue 1156 LEU Chi-restraints excluded: chain Q residue 1227 ASP Chi-restraints excluded: chain Q residue 1252 LEU Chi-restraints excluded: chain Q residue 1281 VAL Chi-restraints excluded: chain R residue 1333 MET Chi-restraints excluded: chain R residue 1343 ILE Chi-restraints excluded: chain R residue 1355 LEU Chi-restraints excluded: chain R residue 1419 LEU Chi-restraints excluded: chain R residue 1489 ASP Chi-restraints excluded: chain R residue 1490 ASP Chi-restraints excluded: chain R residue 1544 VAL Chi-restraints excluded: chain S residue 1618 LEU Chi-restraints excluded: chain S residue 1682 LEU Chi-restraints excluded: chain S residue 1753 ASP Chi-restraints excluded: chain S residue 1807 VAL Chi-restraints excluded: chain T residue 1859 MET Chi-restraints excluded: chain T residue 1869 ILE Chi-restraints excluded: chain T residue 1881 LEU Chi-restraints excluded: chain T residue 1945 LEU Chi-restraints excluded: chain T residue 2016 ASP Chi-restraints excluded: chain T residue 2070 VAL Chi-restraints excluded: chain U residue 2122 MET Chi-restraints excluded: chain U residue 2132 ILE Chi-restraints excluded: chain U residue 2144 LEU Chi-restraints excluded: chain U residue 2208 LEU Chi-restraints excluded: chain U residue 2278 ASP Chi-restraints excluded: chain U residue 2279 ASP Chi-restraints excluded: chain U residue 2333 VAL Chi-restraints excluded: chain V residue 2385 MET Chi-restraints excluded: chain V residue 2407 LEU Chi-restraints excluded: chain V residue 2410 VAL Chi-restraints excluded: chain V residue 2541 ASP Chi-restraints excluded: chain V residue 2596 VAL Chi-restraints excluded: chain W residue 2648 MET Chi-restraints excluded: chain W residue 2658 ILE Chi-restraints excluded: chain W residue 2670 LEU Chi-restraints excluded: chain W residue 2734 LEU Chi-restraints excluded: chain W residue 2805 ASP Chi-restraints excluded: chain W residue 2859 VAL Chi-restraints excluded: chain X residue 2911 MET Chi-restraints excluded: chain X residue 2921 ILE Chi-restraints excluded: chain X residue 2933 LEU Chi-restraints excluded: chain X residue 2997 LEU Chi-restraints excluded: chain X residue 3067 ASP Chi-restraints excluded: chain X residue 3068 ASP Chi-restraints excluded: chain X residue 3122 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 368 optimal weight: 5.9990 chunk 592 optimal weight: 0.8980 chunk 361 optimal weight: 0.9980 chunk 281 optimal weight: 0.9990 chunk 411 optimal weight: 4.9990 chunk 621 optimal weight: 0.8980 chunk 572 optimal weight: 2.9990 chunk 495 optimal weight: 2.9990 chunk 51 optimal weight: 0.9990 chunk 382 optimal weight: 0.9990 chunk 303 optimal weight: 0.9980 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 25 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 427 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 687 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 769 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 805 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 888 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 928 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1151 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1207 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1467 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1549 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1585 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1668 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1708 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1809 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1987 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2247 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2329 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2365 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2448 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2711 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2767 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2801 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3027 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3109 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 115 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 375 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 414 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 576 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 586 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 677 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 730 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 778 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 901 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 904 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1164 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1203 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1466 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1567 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1638 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1690 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1693 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1830 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1953 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1992 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2045 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2255 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2308 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2356 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2427 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2482 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2742 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3005 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3044 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3097 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3145 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8691 moved from start: 0.2053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 48396 Z= 0.165 Angle : 0.425 5.643 65256 Z= 0.225 Chirality : 0.041 0.137 7548 Planarity : 0.003 0.036 8604 Dihedral : 4.149 19.063 6792 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 9.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 3.43 % Allowed : 12.46 % Favored : 84.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.10), residues: 6228 helix: 2.33 (0.13), residues: 1620 sheet: 0.61 (0.23), residues: 576 loop : -0.04 (0.09), residues: 4032 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 AHIS B 365 PHE 0.010 0.001 BPHE Q1232 TYR 0.009 0.001 ATYR G1745 ARG 0.002 0.000 BARG T1883 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12456 Ramachandran restraints generated. 6228 Oldfield, 0 Emsley, 6228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1007 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 834 time to evaluate : 5.564 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash outliers start: 173 outliers final: 173 residues processed: 977 average time/residue: 0.7567 time to fit residues: 1197.0994 Evaluate side-chains 1007 residues out of total 4980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 834 time to evaluate : 5.560 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 49 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 97 ILE Chi-restraints excluded: chain A residue 144 THR Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 226 VAL Chi-restraints excluded: chain A residue 237 PHE Chi-restraints excluded: chain B residue 298 ILE Chi-restraints excluded: chain B residue 309 VAL Chi-restraints excluded: chain B residue 335 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 404 THR Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 439 LYS Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 497 PHE Chi-restraints excluded: chain C residue 558 ILE Chi-restraints excluded: chain C residue 569 VAL Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 617 ILE Chi-restraints excluded: chain C residue 664 THR Chi-restraints excluded: chain C residue 686 LEU Chi-restraints excluded: chain C residue 692 ASP Chi-restraints excluded: chain C residue 699 LYS Chi-restraints excluded: chain C residue 746 VAL Chi-restraints excluded: chain C residue 757 PHE Chi-restraints excluded: chain D residue 818 ILE Chi-restraints excluded: chain D residue 829 VAL Chi-restraints excluded: chain D residue 855 VAL Chi-restraints excluded: chain D residue 877 ILE Chi-restraints excluded: chain D residue 924 THR Chi-restraints excluded: chain D residue 959 LYS Chi-restraints excluded: chain D residue 1006 VAL Chi-restraints excluded: chain D residue 1017 PHE Chi-restraints excluded: chain E residue 1078 ILE Chi-restraints excluded: chain E residue 1089 VAL Chi-restraints excluded: chain E residue 1115 VAL Chi-restraints excluded: chain E residue 1137 ILE Chi-restraints excluded: chain E residue 1184 THR Chi-restraints excluded: chain E residue 1206 LEU Chi-restraints excluded: chain E residue 1212 ASP Chi-restraints excluded: chain E residue 1219 LYS Chi-restraints excluded: chain E residue 1266 VAL Chi-restraints excluded: chain E residue 1277 PHE Chi-restraints excluded: chain F residue 1338 ILE Chi-restraints excluded: chain F residue 1349 VAL Chi-restraints excluded: chain F residue 1375 VAL Chi-restraints excluded: chain F residue 1397 ILE Chi-restraints excluded: chain F residue 1444 THR Chi-restraints excluded: chain F residue 1466 LEU Chi-restraints excluded: chain F residue 1479 LYS Chi-restraints excluded: chain F residue 1526 VAL Chi-restraints excluded: chain F residue 1537 PHE Chi-restraints excluded: chain G residue 1598 ILE Chi-restraints excluded: chain G residue 1609 VAL Chi-restraints excluded: chain G residue 1635 VAL Chi-restraints excluded: chain G residue 1657 ILE Chi-restraints excluded: chain G residue 1704 THR Chi-restraints excluded: chain G residue 1726 LEU Chi-restraints excluded: chain G residue 1732 ASP Chi-restraints excluded: chain G residue 1739 LYS Chi-restraints excluded: chain G residue 1786 VAL Chi-restraints excluded: chain G residue 1797 PHE Chi-restraints excluded: chain H residue 1858 ILE Chi-restraints excluded: chain H residue 1869 VAL Chi-restraints excluded: chain H residue 1895 VAL Chi-restraints excluded: chain H residue 1917 ILE Chi-restraints excluded: chain H residue 1964 THR Chi-restraints excluded: chain H residue 1986 LEU Chi-restraints excluded: chain H residue 1992 ASP Chi-restraints excluded: chain H residue 1999 LYS Chi-restraints excluded: chain H residue 2046 VAL Chi-restraints excluded: chain H residue 2057 PHE Chi-restraints excluded: chain I residue 2118 ILE Chi-restraints excluded: chain I residue 2129 VAL Chi-restraints excluded: chain I residue 2155 VAL Chi-restraints excluded: chain I residue 2177 ILE Chi-restraints excluded: chain I residue 2224 THR Chi-restraints excluded: chain I residue 2246 LEU Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2259 LYS Chi-restraints excluded: chain I residue 2306 VAL Chi-restraints excluded: chain I residue 2317 PHE Chi-restraints excluded: chain I residue 2336 LEU Chi-restraints excluded: chain J residue 2378 ILE Chi-restraints excluded: chain J residue 2389 VAL Chi-restraints excluded: chain J residue 2415 VAL Chi-restraints excluded: chain J residue 2437 ILE Chi-restraints excluded: chain J residue 2484 THR Chi-restraints excluded: chain J residue 2506 LEU Chi-restraints excluded: chain J residue 2519 LYS Chi-restraints excluded: chain J residue 2566 VAL Chi-restraints excluded: chain J residue 2577 PHE Chi-restraints excluded: chain J residue 2596 LEU Chi-restraints excluded: chain K residue 2638 ILE Chi-restraints excluded: chain K residue 2649 VAL Chi-restraints excluded: chain K residue 2675 VAL Chi-restraints excluded: chain K residue 2697 ILE Chi-restraints excluded: chain K residue 2744 THR Chi-restraints excluded: chain K residue 2766 LEU Chi-restraints excluded: chain K residue 2772 ASP Chi-restraints excluded: chain K residue 2779 LYS Chi-restraints excluded: chain K residue 2826 VAL Chi-restraints excluded: chain K residue 2837 PHE Chi-restraints excluded: chain L residue 2898 ILE Chi-restraints excluded: chain L residue 2909 VAL Chi-restraints excluded: chain L residue 2935 VAL Chi-restraints excluded: chain L residue 2957 ILE Chi-restraints excluded: chain L residue 3004 THR Chi-restraints excluded: chain L residue 3026 LEU Chi-restraints excluded: chain L residue 3086 VAL Chi-restraints excluded: chain L residue 3097 PHE Chi-restraints excluded: chain L residue 3116 LEU Chi-restraints excluded: chain M residue 40 LEU Chi-restraints excluded: chain M residue 104 LEU Chi-restraints excluded: chain M residue 175 ASP Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain N residue 281 MET Chi-restraints excluded: chain N residue 303 LEU Chi-restraints excluded: chain N residue 367 LEU Chi-restraints excluded: chain N residue 438 ASP Chi-restraints excluded: chain N residue 463 LEU Chi-restraints excluded: chain N residue 492 VAL Chi-restraints excluded: chain O residue 544 MET Chi-restraints excluded: chain O residue 547 VAL Chi-restraints excluded: chain O residue 566 LEU Chi-restraints excluded: chain O residue 630 LEU Chi-restraints excluded: chain O residue 701 ASP Chi-restraints excluded: chain O residue 755 VAL Chi-restraints excluded: chain P residue 807 MET Chi-restraints excluded: chain P residue 829 LEU Chi-restraints excluded: chain P residue 893 LEU Chi-restraints excluded: chain P residue 963 ASP Chi-restraints excluded: chain P residue 964 ASP Chi-restraints excluded: chain P residue 1018 VAL Chi-restraints excluded: chain Q residue 1070 MET Chi-restraints excluded: chain Q residue 1092 LEU Chi-restraints excluded: chain Q residue 1156 LEU Chi-restraints excluded: chain Q residue 1227 ASP Chi-restraints excluded: chain Q residue 1252 LEU Chi-restraints excluded: chain Q residue 1281 VAL Chi-restraints excluded: chain R residue 1333 MET Chi-restraints excluded: chain R residue 1355 LEU Chi-restraints excluded: chain R residue 1419 LEU Chi-restraints excluded: chain R residue 1544 VAL Chi-restraints excluded: chain S residue 1618 LEU Chi-restraints excluded: chain S residue 1682 LEU Chi-restraints excluded: chain S residue 1753 ASP Chi-restraints excluded: chain S residue 1807 VAL Chi-restraints excluded: chain T residue 1859 MET Chi-restraints excluded: chain T residue 1881 LEU Chi-restraints excluded: chain T residue 1945 LEU Chi-restraints excluded: chain T residue 2016 ASP Chi-restraints excluded: chain T residue 2070 VAL Chi-restraints excluded: chain U residue 2122 MET Chi-restraints excluded: chain U residue 2144 LEU Chi-restraints excluded: chain U residue 2208 LEU Chi-restraints excluded: chain U residue 2279 ASP Chi-restraints excluded: chain U residue 2333 VAL Chi-restraints excluded: chain V residue 2385 MET Chi-restraints excluded: chain V residue 2407 LEU Chi-restraints excluded: chain V residue 2542 ASP Chi-restraints excluded: chain V residue 2596 VAL Chi-restraints excluded: chain W residue 2648 MET Chi-restraints excluded: chain W residue 2670 LEU Chi-restraints excluded: chain W residue 2734 LEU Chi-restraints excluded: chain W residue 2859 VAL Chi-restraints excluded: chain X residue 2911 MET Chi-restraints excluded: chain X residue 2933 LEU Chi-restraints excluded: chain X residue 2997 LEU Chi-restraints excluded: chain X residue 3067 ASP Chi-restraints excluded: chain X residue 3122 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 624 random chunks: chunk 393 optimal weight: 9.9990 chunk 527 optimal weight: 6.9990 chunk 151 optimal weight: 4.9990 chunk 456 optimal weight: 20.0000 chunk 73 optimal weight: 4.9990 chunk 137 optimal weight: 5.9990 chunk 495 optimal weight: 9.9990 chunk 207 optimal weight: 9.9990 chunk 509 optimal weight: 9.9990 chunk 62 optimal weight: 10.0000 chunk 91 optimal weight: 10.0000 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 82 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 148 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 167 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 201 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 248 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 285 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 342 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 461 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 508 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 509 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 631 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 721 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 768 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 862 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 947 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 981 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1028 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1029 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1065 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1122 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1288 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1289 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1325 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1382 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1411 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1501 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1548 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1585 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1642 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1727 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1761 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1808 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1845 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1902 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1931 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2021 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2068 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2069 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2105 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2191 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2228 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2281 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2328 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2422 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2507 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2541 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** J2588 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2625 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2682 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2711 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2801 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2848 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2849 HIS A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2885 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L2971 ASN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3061 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** L3108 GLN A ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 60 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 112 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 115 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 323 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 349 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 467 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 484 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 515 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 586 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 638 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 730 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 839 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 849 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 875 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 904 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 993 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1041 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1102 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1112 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1138 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1256 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1300 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1304 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1401 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1427 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1466 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1519 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1664 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1782 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1891 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1901 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1927 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2045 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2089 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** T2093 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2164 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2216 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** U2308 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2427 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2453 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2479 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2482 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2518 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** V2571 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2690 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2716 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2834 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** W2882 HIS B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X2953 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3005 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3044 ASN B ** both conformations clash, **PLEASE CHECK MANUALLY** ** X3097 GLN B ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3050 r_free = 0.3050 target = 0.063547 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.2681 r_free = 0.2681 target = 0.048982 restraints weight = 3644905.030| |-----------------------------------------------------------------------------| r_work (start): 0.2669 rms_B_bonded: 9.31 r_work: 0.2363 rms_B_bonded: 6.86 restraints_weight: 2.0000 r_work (final): 0.2363 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2384 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2384 r_free = 0.2384 target_work(ls_wunit_k1) = 0.041 | | occupancies: max = 0.75 min = 0.09 number of occupancies < 0.1: 108 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2407 r_free = 0.2407 target_work(ls_wunit_k1) = 0.037 | | occupancies: max = 0.98 min = 0.00 number of occupancies < 0.1: 2412 | |-----------------------------------------------------------------------------| r_final: 0.2407 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.9043 moved from start: 0.2209 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 0.058 48396 Z= 0.735 Angle : 0.689 6.864 65256 Z= 0.365 Chirality : 0.048 0.189 7548 Planarity : 0.004 0.043 8604 Dihedral : 4.765 22.248 6792 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 11.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.81 % Favored : 94.19 % Rotamer: Outliers : 3.91 % Allowed : 12.06 % Favored : 84.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.10), residues: 6228 helix: 1.79 (0.12), residues: 1632 sheet: 0.52 (0.23), residues: 480 loop : -0.27 (0.09), residues: 4116 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 AHIS C 625 PHE 0.017 0.002 BPHE O 760 TYR 0.017 0.003 BTYR R1503 ARG 0.007 0.001 BARG M 48 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17289.98 seconds wall clock time: 307 minutes 40.06 seconds (18460.06 seconds total)