Starting phenix.real_space_refine on Thu Mar 21 05:17:03 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxw_14204/03_2024/7qxw_14204_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxw_14204/03_2024/7qxw_14204.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxw_14204/03_2024/7qxw_14204.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxw_14204/03_2024/7qxw_14204.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxw_14204/03_2024/7qxw_14204_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxw_14204/03_2024/7qxw_14204_updated.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 13 5.49 5 Mg 3 5.21 5 S 606 5.16 5 C 65587 2.51 5 N 17867 2.21 5 O 19790 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 361": "NH1" <-> "NH2" Residue "U TYR 682": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 802": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 236": "NH1" <-> "NH2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 355": "NH1" <-> "NH2" Residue "V ARG 397": "NH1" <-> "NH2" Residue "V ARG 470": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W GLU 313": "OE1" <-> "OE2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "NH1" <-> "NH2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 137": "NH1" <-> "NH2" Residue "Y ARG 176": "NH1" <-> "NH2" Residue "Y ARG 177": "NH1" <-> "NH2" Residue "Y ARG 179": "NH1" <-> "NH2" Residue "Y ARG 267": "NH1" <-> "NH2" Residue "Y ARG 297": "NH1" <-> "NH2" Residue "Y ARG 300": "NH1" <-> "NH2" Residue "Y ARG 312": "NH1" <-> "NH2" Residue "Y ARG 342": "NH1" <-> "NH2" Residue "Y ARG 358": "NH1" <-> "NH2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "Z ARG 267": "NH1" <-> "NH2" Residue "a ARG 196": "NH1" <-> "NH2" Residue "a ARG 226": "NH1" <-> "NH2" Residue "a ARG 270": "NH1" <-> "NH2" Residue "a ARG 284": "NH1" <-> "NH2" Residue "a ARG 289": "NH1" <-> "NH2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 139": "NH1" <-> "NH2" Residue "c ARG 161": "NH1" <-> "NH2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "d ARG 52": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 111": "NH1" <-> "NH2" Residue "f ARG 456": "NH1" <-> "NH2" Residue "f ARG 680": "NH1" <-> "NH2" Residue "f ARG 687": "NH1" <-> "NH2" Residue "f ARG 740": "NH1" <-> "NH2" Residue "f ARG 763": "NH1" <-> "NH2" Residue "f ARG 807": "NH1" <-> "NH2" Residue "f ARG 828": "NH1" <-> "NH2" Residue "f ARG 879": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "B ARG 294": "NH1" <-> "NH2" Residue "B ARG 307": "NH1" <-> "NH2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 340": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "D PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "E ARG 255": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "e GLU 68": "OE1" <-> "OE2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "H ARG 4": "NH1" <-> "NH2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "L ARG 96": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "h ARG 4": "NH1" <-> "NH2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "v GLU 193": "OE1" <-> "OE2" Residue "v GLU 201": "OE1" <-> "OE2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 103867 Number of models: 1 Model: "" Number of chains: 53 Chain: "U" Number of atoms: 6334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 812, 6334 Classifications: {'peptide': 812} Link IDs: {'PTRANS': 30, 'TRANS': 781} Chain breaks: 2 Chain: "V" Number of atoms: 3852 Number of conformers: 1 Conformer: "" Number of residues, atoms: 480, 3852 Classifications: {'peptide': 480} Link IDs: {'PTRANS': 22, 'TRANS': 457} Chain: "W" Number of atoms: 3703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3703 Classifications: {'peptide': 456} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 447} Chain: "X" Number of atoms: 3009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3009 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 369} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2281 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 9, 'TRANS': 276} Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 2232 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 2232 Classifications: {'peptide': 282} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 271} Chain breaks: 1 Chain: "d" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2116 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 245} Chain: "f" Number of atoms: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'PTRANS': 34, 'TRANS': 854} Chain: "A" Number of atoms: 3067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 393, 3067 Classifications: {'peptide': 393} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 22, 'TRANS': 370} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "B" Number of atoms: 3027 Number of conformers: 1 Conformer: "" Number of residues, atoms: 387, 3027 Classifications: {'peptide': 387} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 19, 'TRANS': 367} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 23 Chain: "C" Number of atoms: 2936 Number of conformers: 1 Conformer: "" Number of residues, atoms: 376, 2936 Classifications: {'peptide': 376} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 359} Chain breaks: 1 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 3039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3039 Classifications: {'peptide': 380} Link IDs: {'PTRANS': 17, 'TRANS': 362} Chain: "E" Number of atoms: 2773 Number of conformers: 1 Conformer: "" Number of residues, atoms: 351, 2773 Classifications: {'peptide': 351} Link IDs: {'PTRANS': 18, 'TRANS': 332} Chain: "F" Number of atoms: 2763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 354, 2763 Classifications: {'peptide': 354} Link IDs: {'PTRANS': 18, 'TRANS': 335} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "e" Number of atoms: 327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 327 Classifications: {'peptide': 39} Link IDs: {'PTRANS': 1, 'TRANS': 37} Chain breaks: 1 Chain: "G" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "H" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "I" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "J" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1704 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 223 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 82 Chain: "K" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "L" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "M" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "N" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "O" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1585 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "Q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "R" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "g" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "h" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "i" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "j" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1704 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 223 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 82 Chain: "k" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "l" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "m" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "n" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "o" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "p" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1585 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "r" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "s" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "t" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "v" Number of atoms: 499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 499 Classifications: {'peptide': 62} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 59} Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 12 residue: pdb=" N ALA X 359 " occ=0.50 ... (3 atoms not shown) pdb=" CB ALA X 359 " occ=0.50 residue: pdb=" N GLN X 380 " occ=0.50 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.50 residue: pdb=" N GLY Z 30 " occ=0.38 ... (2 atoms not shown) pdb=" O GLY Z 30 " occ=0.38 residue: pdb=" N ILE b 90 " occ=0.46 ... (6 atoms not shown) pdb=" CD1 ILE b 90 " occ=0.46 residue: pdb=" N SER b 115 " occ=0.70 ... (4 atoms not shown) pdb=" OG SER b 115 " occ=0.70 residue: pdb=" N ILE b 140 " occ=0.39 ... (6 atoms not shown) pdb=" CD1 ILE b 140 " occ=0.39 residue: pdb=" N VAL b 173 " occ=0.89 ... (5 atoms not shown) pdb=" CG2 VAL b 173 " occ=0.89 residue: pdb=" N GLY b 191 " occ=0.50 ... (2 atoms not shown) pdb=" O GLY b 191 " occ=0.50 residue: pdb=" N ILE d 63 " occ=0.78 ... (6 atoms not shown) pdb=" CD1 ILE d 63 " occ=0.78 residue: pdb=" N SER d 70 " occ=0.95 ... (4 atoms not shown) pdb=" OG SER d 70 " occ=0.95 residue: pdb=" N MET d 95 " occ=0.66 ... (6 atoms not shown) pdb=" CE MET d 95 " occ=0.66 residue: pdb=" N MET d 144 " occ=0.52 ... (6 atoms not shown) pdb=" CE MET d 144 " occ=0.52 Time building chain proxies: 39.43, per 1000 atoms: 0.38 Number of scatterers: 103867 At special positions: 0 Unit cell: (350.72, 217.83, 216.46, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 S 606 16.00 P 13 15.00 Mg 3 11.99 O 19790 8.00 N 17867 7.00 C 65587 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.01 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " distance=2.01 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 31.46 Conformation dependent library (CDL) restraints added in 14.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 113 " 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24918 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 496 helices and 85 sheets defined 55.0% alpha, 13.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 48.36 Creating SS restraints... Processing helix chain 'U' and resid 17 through 31 removed outlier: 3.628A pdb=" N GLU U 21 " --> pdb=" O PRO U 17 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 42 removed outlier: 3.833A pdb=" N GLU U 40 " --> pdb=" O ALA U 36 " (cutoff:3.500A) Processing helix chain 'U' and resid 43 through 51 removed outlier: 3.884A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ASP U 51 " --> pdb=" O VAL U 47 " (cutoff:3.500A) Processing helix chain 'U' and resid 58 through 72 removed outlier: 4.063A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 4.036A pdb=" N LEU U 78 " --> pdb=" O PHE U 74 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 92 removed outlier: 3.944A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N ASP U 92 " --> pdb=" O PHE U 88 " (cutoff:3.500A) Processing helix chain 'U' and resid 96 through 119 removed outlier: 4.250A pdb=" N ILE U 100 " --> pdb=" O TYR U 96 " (cutoff:3.500A) Proline residue: U 119 - end of helix Processing helix chain 'U' and resid 127 through 145 removed outlier: 4.026A pdb=" N ILE U 133 " --> pdb=" O ARG U 129 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS U 136 " --> pdb=" O GLY U 132 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 4.543A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 3.810A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 187 removed outlier: 3.610A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) Processing helix chain 'U' and resid 190 through 209 removed outlier: 3.693A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N VAL U 200 " --> pdb=" O LYS U 196 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU U 201 " --> pdb=" O VAL U 197 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N TYR U 205 " --> pdb=" O LEU U 201 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N GLU U 209 " --> pdb=" O TYR U 205 " (cutoff:3.500A) Processing helix chain 'U' and resid 213 through 224 removed outlier: 4.506A pdb=" N CYS U 217 " --> pdb=" O PHE U 213 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 3.623A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 256 removed outlier: 4.967A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASP U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 4.412A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 321 through 328 removed outlier: 3.960A pdb=" N MET U 325 " --> pdb=" O GLN U 321 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 3.662A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 4.755A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LYS U 354 " --> pdb=" O LEU U 350 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 3.585A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 4.140A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP U 388 " --> pdb=" O GLN U 384 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 383 through 388' Processing helix chain 'U' and resid 389 through 396 removed outlier: 5.393A pdb=" N LEU U 393 " --> pdb=" O ASN U 389 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ALA U 396 " --> pdb=" O TRP U 392 " (cutoff:3.500A) Processing helix chain 'U' and resid 398 through 413 removed outlier: 5.508A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE U 411 " --> pdb=" O SER U 407 " (cutoff:3.500A) Processing helix chain 'U' and resid 415 through 424 removed outlier: 4.690A pdb=" N ALA U 419 " --> pdb=" O HIS U 415 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N LEU U 420 " --> pdb=" O GLU U 416 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.056A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N SER U 432 " --> pdb=" O PRO U 428 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 427 through 432' Processing helix chain 'U' and resid 435 through 451 removed outlier: 3.988A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 5.559A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ALA U 445 " --> pdb=" O GLY U 441 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.682A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 470 through 486 removed outlier: 3.792A pdb=" N ARG U 474 " --> pdb=" O ASN U 470 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY U 477 " --> pdb=" O VAL U 473 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLY U 482 " --> pdb=" O SER U 478 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N LEU U 483 " --> pdb=" O LEU U 479 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 503 removed outlier: 3.728A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR U 499 " --> pdb=" O ASP U 495 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 505 through 521 removed outlier: 3.981A pdb=" N GLY U 509 " --> pdb=" O ASP U 505 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.119A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 4.403A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.735A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 559 through 573 removed outlier: 6.191A pdb=" N ALA U 563 " --> pdb=" O ARG U 559 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N ASP U 564 " --> pdb=" O MET U 560 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N ALA U 565 " --> pdb=" O GLU U 561 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N LEU U 566 " --> pdb=" O GLU U 562 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASP U 573 " --> pdb=" O SER U 569 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 4.264A pdb=" N ARG U 580 " --> pdb=" O PRO U 576 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA U 587 " --> pdb=" O MET U 583 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.797A pdb=" N ILE U 599 " --> pdb=" O ASN U 595 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ARG U 600 " --> pdb=" O ASN U 596 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N VAL U 607 " --> pdb=" O LEU U 603 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.764A pdb=" N SER U 621 " --> pdb=" O ALA U 617 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N PHE U 627 " --> pdb=" O GLY U 623 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 644 removed outlier: 4.676A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 4.161A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N SER U 643 " --> pdb=" O LEU U 639 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N TYR U 644 " --> pdb=" O LEU U 640 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 Processing helix chain 'U' and resid 665 through 676 Proline residue: U 674 - end of helix Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.560A pdb=" N ALA U 690 " --> pdb=" O GLY U 686 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 704 through 720 removed outlier: 4.091A pdb=" N GLN U 708 " --> pdb=" O PRO U 704 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER U 714 " --> pdb=" O ARG U 710 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) removed outlier: 5.591A pdb=" N LYS U 720 " --> pdb=" O VAL U 716 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 4.050A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ASP U 738 " --> pdb=" O GLN U 734 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 4.287A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 772 through 784 removed outlier: 4.080A pdb=" N SER U 776 " --> pdb=" O TRP U 772 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N HIS U 777 " --> pdb=" O PHE U 773 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 772 through 784' Processing helix chain 'U' and resid 885 through 892 removed outlier: 4.704A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N VAL U 891 " --> pdb=" O ALA U 887 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU U 892 " --> pdb=" O GLN U 888 " (cutoff:3.500A) Processing helix chain 'U' and resid 7 through 13 removed outlier: 6.137A pdb=" N SER U 10 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LEU U 12 " --> pdb=" O ILE U 9 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ASP U 13 " --> pdb=" O SER U 10 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 removed outlier: 3.625A pdb=" N THR U 810 " --> pdb=" O LYS U 807 " (cutoff:3.500A) Processing helix chain 'V' and resid 19 through 53 removed outlier: 4.036A pdb=" N GLU V 23 " --> pdb=" O PRO V 19 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N GLN V 24 " --> pdb=" O GLY V 20 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N GLU V 25 " --> pdb=" O GLY V 21 " (cutoff:3.500A) Proline residue: V 26 - end of helix Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 4.122A pdb=" N MET V 37 " --> pdb=" O GLN V 33 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 76 removed outlier: 3.755A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N ASP V 74 " --> pdb=" O VAL V 70 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 96 removed outlier: 6.190A pdb=" N GLY V 88 " --> pdb=" O LYS V 84 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix removed outlier: 3.571A pdb=" N LEU V 95 " --> pdb=" O PRO V 91 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ARG V 96 " --> pdb=" O ARG V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 120 removed outlier: 4.017A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ALA V 116 " --> pdb=" O VAL V 112 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N VAL V 117 " --> pdb=" O LEU V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 128 through 141 removed outlier: 6.429A pdb=" N LEU V 132 " --> pdb=" O ARG V 128 " (cutoff:3.500A) Proline residue: V 133 - end of helix removed outlier: 4.629A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) Proline residue: V 138 - end of helix removed outlier: 5.550A pdb=" N THR V 141 " --> pdb=" O GLU V 137 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 128 through 141' Processing helix chain 'V' and resid 147 through 165 Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix removed outlier: 3.763A pdb=" N GLU V 164 " --> pdb=" O LEU V 160 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 191 removed outlier: 4.852A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 198 through 219 removed outlier: 4.564A pdb=" N ALA V 202 " --> pdb=" O GLN V 198 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 239 removed outlier: 3.959A pdb=" N ALA V 238 " --> pdb=" O ARG V 234 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 262 removed outlier: 6.216A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N SER V 262 " --> pdb=" O TYR V 258 " (cutoff:3.500A) Processing helix chain 'V' and resid 264 through 272 removed outlier: 5.720A pdb=" N GLU V 268 " --> pdb=" O TYR V 264 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 6.698A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLN V 299 " --> pdb=" O ILE V 295 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LEU V 300 " --> pdb=" O LYS V 296 " (cutoff:3.500A) Processing helix chain 'V' and resid 302 through 317 removed outlier: 6.796A pdb=" N ARG V 306 " --> pdb=" O TYR V 302 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N THR V 308 " --> pdb=" O GLU V 304 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Proline residue: V 317 - end of helix Processing helix chain 'V' and resid 322 through 340 removed outlier: 6.790A pdb=" N GLN V 326 " --> pdb=" O VAL V 322 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N THR V 327 " --> pdb=" O GLY V 323 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL V 334 " --> pdb=" O LYS V 330 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N VAL V 335 " --> pdb=" O LEU V 331 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 357 removed outlier: 4.613A pdb=" N ARG V 355 " --> pdb=" O PRO V 351 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N SER V 356 " --> pdb=" O SER V 352 " (cutoff:3.500A) Processing helix chain 'V' and resid 358 through 370 removed outlier: 4.158A pdb=" N GLN V 365 " --> pdb=" O PHE V 361 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ALA V 366 " --> pdb=" O LEU V 362 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N VAL V 367 " --> pdb=" O LEU V 363 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ARG V 368 " --> pdb=" O THR V 364 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 Processing helix chain 'V' and resid 384 through 390 removed outlier: 3.516A pdb=" N GLY V 390 " --> pdb=" O PHE V 386 " (cutoff:3.500A) Processing helix chain 'V' and resid 393 through 415 removed outlier: 3.888A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N ILE V 403 " --> pdb=" O ARG V 399 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N SER V 415 " --> pdb=" O SER V 411 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.556A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS V 425 " --> pdb=" O ASP V 421 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU V 426 " --> pdb=" O ILE V 422 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLN V 427 " --> pdb=" O ALA V 423 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 3.804A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ILE V 437 " --> pdb=" O ASP V 433 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ALA V 439 " --> pdb=" O GLU V 435 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N LYS V 440 " --> pdb=" O PHE V 436 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ALA V 441 " --> pdb=" O ILE V 437 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE V 442 " --> pdb=" O VAL V 438 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N ARG V 443 " --> pdb=" O ALA V 439 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 494 removed outlier: 4.848A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.505A pdb=" N HIS V 477 " --> pdb=" O GLN V 473 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N GLN V 478 " --> pdb=" O LEU V 474 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 19 removed outlier: 3.592A pdb=" N GLY W 11 " --> pdb=" O GLU W 7 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N MET W 16 " --> pdb=" O ARG W 12 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL W 18 " --> pdb=" O VAL W 14 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 38 Proline residue: W 29 - end of helix removed outlier: 3.781A pdb=" N GLY W 38 " --> pdb=" O LEU W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 42 through 66 removed outlier: 4.160A pdb=" N LEU W 47 " --> pdb=" O VAL W 43 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LEU W 48 " --> pdb=" O ILE W 44 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLN W 53 " --> pdb=" O SER W 49 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N SER W 64 " --> pdb=" O MET W 60 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE W 66 " --> pdb=" O SER W 62 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 83 removed outlier: 3.933A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N CYS W 74 " --> pdb=" O VAL W 70 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N TYR W 75 " --> pdb=" O VAL W 71 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LYS W 78 " --> pdb=" O CYS W 74 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU W 83 " --> pdb=" O GLU W 79 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 93 removed outlier: 4.979A pdb=" N LYS W 92 " --> pdb=" O MET W 88 " (cutoff:3.500A) Processing helix chain 'W' and resid 95 through 114 removed outlier: 4.982A pdb=" N GLN W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ALA W 100 " --> pdb=" O GLN W 96 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N GLU W 114 " --> pdb=" O THR W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 134 removed outlier: 3.682A pdb=" N ARG W 129 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU W 133 " --> pdb=" O ARG W 129 " (cutoff:3.500A) Processing helix chain 'W' and resid 141 through 156 removed outlier: 3.518A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ALA W 150 " --> pdb=" O THR W 146 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ILE W 152 " --> pdb=" O THR W 148 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS W 153 " --> pdb=" O LEU W 149 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU W 154 " --> pdb=" O ALA W 150 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N GLN W 155 " --> pdb=" O THR W 151 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 176 removed outlier: 4.116A pdb=" N ILE W 165 " --> pdb=" O GLU W 161 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU W 166 " --> pdb=" O ALA W 162 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N GLN W 167 " --> pdb=" O ALA W 163 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU W 169 " --> pdb=" O ILE W 165 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N VAL W 171 " --> pdb=" O GLN W 167 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N THR W 173 " --> pdb=" O LEU W 169 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N TYR W 174 " --> pdb=" O GLN W 170 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 197 removed outlier: 4.537A pdb=" N GLU W 184 " --> pdb=" O LYS W 180 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 199 through 213 removed outlier: 3.575A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN W 210 " --> pdb=" O SER W 206 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N THR W 211 " --> pdb=" O LYS W 207 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N LYS W 212 " --> pdb=" O LYS W 208 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N PHE W 213 " --> pdb=" O ILE W 209 " (cutoff:3.500A) Processing helix chain 'W' and resid 215 through 220 removed outlier: 4.268A pdb=" N GLU W 220 " --> pdb=" O GLU W 216 " (cutoff:3.500A) Processing helix chain 'W' and resid 222 through 236 removed outlier: 4.606A pdb=" N TYR W 227 " --> pdb=" O LYS W 223 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N ASN W 228 " --> pdb=" O LEU W 224 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N LEU W 229 " --> pdb=" O LYS W 225 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N HIS W 236 " --> pdb=" O GLN W 232 " (cutoff:3.500A) Processing helix chain 'W' and resid 241 through 258 removed outlier: 3.961A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ARG W 248 " --> pdb=" O CYS W 244 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP W 252 " --> pdb=" O ARG W 248 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Proline residue: W 254 - end of helix removed outlier: 3.950A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) Processing helix chain 'W' and resid 259 through 278 removed outlier: 6.282A pdb=" N TRP W 263 " --> pdb=" O GLU W 259 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLN W 264 " --> pdb=" O SER W 260 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS W 268 " --> pdb=" O GLN W 264 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL W 271 " --> pdb=" O LEU W 267 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Proline residue: W 278 - end of helix Processing helix chain 'W' and resid 280 through 293 removed outlier: 3.808A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLY W 292 " --> pdb=" O HIS W 288 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ASP W 293 " --> pdb=" O ARG W 289 " (cutoff:3.500A) Processing helix chain 'W' and resid 295 through 300 removed outlier: 4.518A pdb=" N ILE W 299 " --> pdb=" O LYS W 295 " (cutoff:3.500A) Proline residue: W 300 - end of helix No H-bonds generated for 'chain 'W' and resid 295 through 300' Processing helix chain 'W' and resid 301 through 310 removed outlier: 4.396A pdb=" N LEU W 308 " --> pdb=" O ASP W 304 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N THR W 310 " --> pdb=" O LEU W 306 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 330 removed outlier: 6.385A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 5.679A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 341 Processing helix chain 'W' and resid 344 through 370 removed outlier: 3.579A pdb=" N ARG W 364 " --> pdb=" O GLU W 360 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ILE W 365 " --> pdb=" O HIS W 361 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 Processing helix chain 'W' and resid 385 through 400 Processing helix chain 'W' and resid 420 through 434 Processing helix chain 'W' and resid 436 through 454 removed outlier: 3.774A pdb=" N ASN W 440 " --> pdb=" O MET W 436 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N MET W 451 " --> pdb=" O ALA W 447 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE W 452 " --> pdb=" O LYS W 448 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.674A pdb=" N GLU X 47 " --> pdb=" O VAL X 43 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLY X 61 " --> pdb=" O LEU X 57 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 78 removed outlier: 4.727A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU X 69 " --> pdb=" O GLU X 65 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LYS X 71 " --> pdb=" O GLY X 67 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL X 73 " --> pdb=" O LEU X 69 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 4.556A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 100 removed outlier: 4.397A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.995A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU X 111 " --> pdb=" O VAL X 107 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.735A pdb=" N ARG X 126 " --> pdb=" O ARG X 122 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALA X 131 " --> pdb=" O GLN X 127 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 161 removed outlier: 4.905A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N LEU X 149 " --> pdb=" O GLU X 145 " (cutoff:3.500A) removed outlier: 5.838A pdb=" N GLY X 150 " --> pdb=" O ALA X 146 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N SER X 151 " --> pdb=" O LEU X 147 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS X 159 " --> pdb=" O ARG X 155 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ASP X 161 " --> pdb=" O LEU X 157 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.007A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N TYR X 177 " --> pdb=" O GLU X 173 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 198 removed outlier: 3.628A pdb=" N ALA X 186 " --> pdb=" O ASN X 182 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN X 198 " --> pdb=" O ARG X 194 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 222 removed outlier: 5.139A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLU X 221 " --> pdb=" O ILE X 217 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.906A pdb=" N ALA X 228 " --> pdb=" O ASP X 224 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N TYR X 229 " --> pdb=" O TRP X 225 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 4.027A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N SER X 250 " --> pdb=" O LYS X 246 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LEU X 251 " --> pdb=" O ALA X 247 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TYR X 253 " --> pdb=" O THR X 249 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.314A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 3.844A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) Processing helix chain 'X' and resid 281 through 297 Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.652A pdb=" N GLU X 303 " --> pdb=" O LEU X 299 " (cutoff:3.500A) Processing helix chain 'X' and resid 318 through 339 removed outlier: 3.759A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU X 326 " --> pdb=" O HIS X 322 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLU X 332 " --> pdb=" O ASP X 328 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ARG X 337 " --> pdb=" O GLN X 333 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 removed outlier: 3.948A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 3.928A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 394 through 422 removed outlier: 3.629A pdb=" N LEU X 401 " --> pdb=" O TYR X 397 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU X 402 " --> pdb=" O GLU X 398 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 30 removed outlier: 4.201A pdb=" N LEU Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N ARG Y 18 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N SER Y 27 " --> pdb=" O ARG Y 23 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N LEU Y 28 " --> pdb=" O PHE Y 24 " (cutoff:3.500A) Proline residue: Y 29 - end of helix Processing helix chain 'Y' and resid 33 through 46 removed outlier: 4.510A pdb=" N MET Y 42 " --> pdb=" O ARG Y 38 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG Y 46 " --> pdb=" O MET Y 42 " (cutoff:3.500A) Processing helix chain 'Y' and resid 50 through 58 removed outlier: 4.338A pdb=" N TYR Y 54 " --> pdb=" O MET Y 50 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N GLU Y 55 " --> pdb=" O ALA Y 51 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA Y 56 " --> pdb=" O PRO Y 52 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N CYS Y 58 " --> pdb=" O TYR Y 54 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 86 removed outlier: 5.074A pdb=" N LEU Y 69 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LYS Y 72 " --> pdb=" O ASP Y 68 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ARG Y 83 " --> pdb=" O ASP Y 79 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N LEU Y 84 " --> pdb=" O GLU Y 80 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU Y 86 " --> pdb=" O LYS Y 82 " (cutoff:3.500A) Processing helix chain 'Y' and resid 107 through 114 removed outlier: 4.025A pdb=" N LEU Y 111 " --> pdb=" O LYS Y 107 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 132 removed outlier: 3.671A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N VAL Y 132 " --> pdb=" O TYR Y 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 3.904A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N MET Y 152 " --> pdb=" O GLY Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 168 removed outlier: 3.679A pdb=" N ILE Y 157 " --> pdb=" O ASP Y 153 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASN Y 160 " --> pdb=" O LEU Y 156 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N THR Y 161 " --> pdb=" O ILE Y 157 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) Processing helix chain 'Y' and resid 175 through 180 removed outlier: 4.949A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) Processing helix chain 'Y' and resid 181 through 186 removed outlier: 5.268A pdb=" N GLY Y 185 " --> pdb=" O LYS Y 181 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LEU Y 186 " --> pdb=" O VAL Y 182 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 181 through 186' Processing helix chain 'Y' and resid 217 through 227 removed outlier: 5.069A pdb=" N THR Y 221 " --> pdb=" O LYS Y 217 " (cutoff:3.500A) Processing helix chain 'Y' and resid 235 through 241 removed outlier: 4.677A pdb=" N LYS Y 239 " --> pdb=" O ASP Y 235 " (cutoff:3.500A) Processing helix chain 'Y' and resid 243 through 254 Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 266 removed outlier: 3.617A pdb=" N CYS Y 266 " --> pdb=" O SER Y 262 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 285 removed outlier: 4.754A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ASP Y 285 " --> pdb=" O GLU Y 281 " (cutoff:3.500A) Processing helix chain 'Y' and resid 295 through 308 removed outlier: 3.772A pdb=" N GLN Y 306 " --> pdb=" O HIS Y 302 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 322 removed outlier: 4.062A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.715A pdb=" N ALA Y 340 " --> pdb=" O ARG Y 336 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLY Y 341 " --> pdb=" O PHE Y 337 " (cutoff:3.500A) Processing helix chain 'Y' and resid 362 through 389 removed outlier: 3.829A pdb=" N LYS Y 371 " --> pdb=" O GLN Y 367 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE Y 387 " --> pdb=" O LEU Y 383 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Y' and resid 196 through 201 Processing helix chain 'Z' and resid 12 through 27 removed outlier: 4.735A pdb=" N LEU Z 16 " --> pdb=" O HIS Z 12 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU Z 17 " --> pdb=" O PRO Z 13 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N VAL Z 19 " --> pdb=" O VAL Z 15 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 Processing helix chain 'Z' and resid 104 through 117 removed outlier: 3.912A pdb=" N ILE Z 108 " --> pdb=" O ASN Z 104 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N CYS Z 116 " --> pdb=" O MET Z 112 " (cutoff:3.500A) Proline residue: Z 117 - end of helix Processing helix chain 'Z' and resid 165 through 178 removed outlier: 3.875A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ASP Z 178 " --> pdb=" O HIS Z 174 " (cutoff:3.500A) Processing helix chain 'Z' and resid 187 through 218 removed outlier: 4.550A pdb=" N ILE Z 191 " --> pdb=" O LEU Z 187 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N GLY Z 218 " --> pdb=" O LYS Z 214 " (cutoff:3.500A) Processing helix chain 'Z' and resid 226 through 237 removed outlier: 3.844A pdb=" N GLN Z 231 " --> pdb=" O ILE Z 227 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU Z 236 " --> pdb=" O ASP Z 232 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LEU Z 237 " --> pdb=" O VAL Z 233 " (cutoff:3.500A) Processing helix chain 'Z' and resid 242 through 290 removed outlier: 3.960A pdb=" N VAL Z 246 " --> pdb=" O LEU Z 242 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LYS Z 252 " --> pdb=" O ALA Z 248 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ASN Z 254 " --> pdb=" O TYR Z 250 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N ASP Z 255 " --> pdb=" O LEU Z 251 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ASN Z 274 " --> pdb=" O VAL Z 270 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N LEU Z 275 " --> pdb=" O ALA Z 271 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE Z 276 " --> pdb=" O LEU Z 272 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ARG Z 283 " --> pdb=" O LYS Z 279 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 15 removed outlier: 3.619A pdb=" N GLN a 9 " --> pdb=" O PRO a 5 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASN a 13 " --> pdb=" O GLN a 9 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N SER a 14 " --> pdb=" O GLN a 10 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLY a 15 " --> pdb=" O SER a 11 " (cutoff:3.500A) Processing helix chain 'a' and resid 20 through 32 removed outlier: 4.647A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 4.270A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) Processing helix chain 'a' and resid 53 through 68 removed outlier: 4.007A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 72 through 88 removed outlier: 4.546A pdb=" N LEU a 76 " --> pdb=" O ASN a 72 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.517A pdb=" N PHE a 96 " --> pdb=" O VAL a 92 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 123 removed outlier: 4.569A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N THR a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU a 121 " --> pdb=" O ALA a 117 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS a 122 " --> pdb=" O ILE a 118 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) Processing helix chain 'a' and resid 126 through 143 removed outlier: 4.582A pdb=" N VAL a 130 " --> pdb=" O GLY a 126 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N THR a 131 " --> pdb=" O ASP a 127 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LYS a 132 " --> pdb=" O LEU a 128 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ILE a 135 " --> pdb=" O THR a 131 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU a 136 " --> pdb=" O LYS a 132 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLU a 140 " --> pdb=" O GLU a 136 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ASN a 143 " --> pdb=" O GLU a 139 " (cutoff:3.500A) Processing helix chain 'a' and resid 148 through 164 removed outlier: 6.266A pdb=" N HIS a 152 " --> pdb=" O VAL a 148 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN a 164 " --> pdb=" O SER a 160 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 184 removed outlier: 4.375A pdb=" N TYR a 173 " --> pdb=" O HIS a 169 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N ASP a 184 " --> pdb=" O LEU a 180 " (cutoff:3.500A) Processing helix chain 'a' and resid 190 through 207 removed outlier: 5.047A pdb=" N GLU a 195 " --> pdb=" O SER a 191 " (cutoff:3.500A) Processing helix chain 'a' and resid 213 through 219 removed outlier: 4.508A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 222 through 230 removed outlier: 3.628A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N ARG a 230 " --> pdb=" O ARG a 226 " (cutoff:3.500A) Processing helix chain 'a' and resid 231 through 243 Processing helix chain 'a' and resid 246 through 258 removed outlier: 4.609A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN a 258 " --> pdb=" O ALA a 254 " (cutoff:3.500A) Processing helix chain 'a' and resid 259 through 265 removed outlier: 6.411A pdb=" N ALA a 263 " --> pdb=" O PRO a 259 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU a 265 " --> pdb=" O LEU a 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 259 through 265' Processing helix chain 'a' and resid 266 through 285 removed outlier: 4.857A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ARG a 284 " --> pdb=" O MET a 280 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 301 removed outlier: 3.997A pdb=" N ILE a 296 " --> pdb=" O THR a 292 " (cutoff:3.500A) Processing helix chain 'a' and resid 304 through 318 removed outlier: 4.552A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 3.776A pdb=" N ASP a 359 " --> pdb=" O PHE a 355 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N HIS a 372 " --> pdb=" O GLU a 368 " (cutoff:3.500A) removed outlier: 7.179A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 13 through 18 removed outlier: 4.376A pdb=" N ARG b 17 " --> pdb=" O SER b 13 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N ASN b 18 " --> pdb=" O GLU b 14 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 13 through 18' Processing helix chain 'b' and resid 24 through 44 Processing helix chain 'b' and resid 67 through 76 removed outlier: 5.069A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 100 removed outlier: 4.059A pdb=" N GLY b 89 " --> pdb=" O THR b 85 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU b 97 " --> pdb=" O ALA b 93 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N LYS b 98 " --> pdb=" O HIS b 94 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N HIS b 99 " --> pdb=" O LEU b 95 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 removed outlier: 3.776A pdb=" N GLU b 134 " --> pdb=" O ARG b 130 " (cutoff:3.500A) Processing helix chain 'b' and resid 150 through 162 removed outlier: 3.627A pdb=" N THR b 154 " --> pdb=" O THR b 150 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N ALA b 155 " --> pdb=" O GLU b 151 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE b 156 " --> pdb=" O LYS b 152 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 185 Processing helix chain 'c' and resid 34 through 49 removed outlier: 3.742A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 4.440A pdb=" N GLN c 92 " --> pdb=" O ASP c 88 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N GLY c 103 " --> pdb=" O LEU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 3.740A pdb=" N GLN c 130 " --> pdb=" O ASP c 126 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN c 131 " --> pdb=" O ILE c 127 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N SER c 132 " --> pdb=" O ASN c 128 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 3.862A pdb=" N SER c 150 " --> pdb=" O ASP c 146 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N VAL c 151 " --> pdb=" O PRO c 147 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 146 through 151' Processing helix chain 'c' and resid 164 through 169 removed outlier: 4.722A pdb=" N MET c 168 " --> pdb=" O ASN c 164 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N VAL c 169 " --> pdb=" O ALA c 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 164 through 169' Processing helix chain 'c' and resid 188 through 195 removed outlier: 4.510A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 220 removed outlier: 3.599A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) Processing helix chain 'c' and resid 224 through 230 removed outlier: 3.761A pdb=" N GLY c 228 " --> pdb=" O SER c 224 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 259 removed outlier: 3.646A pdb=" N LYS c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LYS c 257 " --> pdb=" O LYS c 253 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 275 removed outlier: 3.648A pdb=" N LEU c 270 " --> pdb=" O THR c 266 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ALA c 271 " --> pdb=" O PRO c 267 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N VAL c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 4.271A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N LEU c 284 " --> pdb=" O PRO c 280 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N GLU c 285 " --> pdb=" O LYS c 281 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL c 297 " --> pdb=" O THR c 293 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA c 302 " --> pdb=" O GLN c 298 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE c 309 " --> pdb=" O ASP c 305 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 34 removed outlier: 4.459A pdb=" N CYS d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU d 28 " --> pdb=" O GLY d 24 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU d 31 " --> pdb=" O LYS d 27 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N LEU d 33 " --> pdb=" O VAL d 29 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ASN d 34 " --> pdb=" O LEU d 30 " (cutoff:3.500A) Processing helix chain 'd' and resid 41 through 66 removed outlier: 4.020A pdb=" N LYS d 45 " --> pdb=" O THR d 41 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN d 46 " --> pdb=" O LYS d 42 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLN d 47 " --> pdb=" O LEU d 43 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 Processing helix chain 'd' and resid 94 through 110 removed outlier: 3.506A pdb=" N SER d 108 " --> pdb=" O LEU d 104 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLN d 109 " --> pdb=" O PHE d 105 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 121 removed outlier: 3.869A pdb=" N GLU d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 4.140A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 155 removed outlier: 3.812A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N PHE d 152 " --> pdb=" O TYR d 148 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 186 removed outlier: 3.834A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N ALA d 185 " --> pdb=" O CYS d 181 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N TYR d 186 " --> pdb=" O ILE d 182 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 195 Processing helix chain 'd' and resid 204 through 211 Processing helix chain 'd' and resid 237 through 255 removed outlier: 4.582A pdb=" N GLU d 241 " --> pdb=" O ILE d 237 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 20 Proline residue: f 13 - end of helix Proline residue: f 17 - end of helix removed outlier: 4.451A pdb=" N ALA f 20 " --> pdb=" O SER f 16 " (cutoff:3.500A) Processing helix chain 'f' and resid 27 through 45 removed outlier: 4.084A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) Processing helix chain 'f' and resid 57 through 64 removed outlier: 5.351A pdb=" N GLU f 61 " --> pdb=" O GLU f 57 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ARG f 62 " --> pdb=" O MET f 58 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LEU f 63 " --> pdb=" O LEU f 59 " (cutoff:3.500A) Processing helix chain 'f' and resid 65 through 72 removed outlier: 4.227A pdb=" N TYR f 71 " --> pdb=" O ASP f 67 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ARG f 72 " --> pdb=" O THR f 68 " (cutoff:3.500A) Processing helix chain 'f' and resid 88 through 94 removed outlier: 5.507A pdb=" N VAL f 92 " --> pdb=" O SER f 88 " (cutoff:3.500A) Proline residue: f 93 - end of helix No H-bonds generated for 'chain 'f' and resid 88 through 94' Processing helix chain 'f' and resid 101 through 106 removed outlier: 4.898A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) Processing helix chain 'f' and resid 109 through 114 removed outlier: 4.636A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ALA f 114 " --> pdb=" O TYR f 110 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 109 through 114' Processing helix chain 'f' and resid 117 through 122 removed outlier: 4.432A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) Processing helix chain 'f' and resid 129 through 140 removed outlier: 4.445A pdb=" N MET f 133 " --> pdb=" O LEU f 129 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) Processing helix chain 'f' and resid 141 through 149 removed outlier: 4.872A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU f 149 " --> pdb=" O VAL f 145 " (cutoff:3.500A) Processing helix chain 'f' and resid 156 through 171 removed outlier: 3.716A pdb=" N GLY f 164 " --> pdb=" O ARG f 160 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS f 168 " --> pdb=" O GLY f 164 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 176 through 191 removed outlier: 5.919A pdb=" N GLN f 180 " --> pdb=" O ALA f 176 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 3.537A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 209 removed outlier: 4.028A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 212 through 227 removed outlier: 5.221A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 3.648A pdb=" N LEU f 233 " --> pdb=" O VAL f 229 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.178A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 265 removed outlier: 3.527A pdb=" N LYS f 258 " --> pdb=" O GLY f 254 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Proline residue: f 263 - end of helix Processing helix chain 'f' and resid 267 through 280 removed outlier: 5.572A pdb=" N MET f 271 " --> pdb=" O ARG f 267 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 282 through 295 removed outlier: 4.035A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ALA f 295 " --> pdb=" O GLN f 291 " (cutoff:3.500A) Processing helix chain 'f' and resid 311 through 322 removed outlier: 4.731A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N THR f 318 " --> pdb=" O TYR f 314 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 4.153A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ASP f 338 " --> pdb=" O ALA f 334 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 351 removed outlier: 4.534A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) Processing helix chain 'f' and resid 354 through 360 removed outlier: 4.196A pdb=" N PHE f 358 " --> pdb=" O GLU f 354 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLY f 360 " --> pdb=" O ASN f 356 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 354 through 360' Processing helix chain 'f' and resid 367 through 383 removed outlier: 4.161A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N VAL f 381 " --> pdb=" O VAL f 377 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.778A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.884A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 434 removed outlier: 4.089A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N TYR f 434 " --> pdb=" O ASP f 430 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.557A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 4.005A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 3.735A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY f 486 " --> pdb=" O ILE f 482 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 507 removed outlier: 4.138A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix Processing helix chain 'f' and resid 512 through 526 removed outlier: 5.131A pdb=" N GLY f 516 " --> pdb=" O MET f 512 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N VAL f 517 " --> pdb=" O GLU f 513 " (cutoff:3.500A) Processing helix chain 'f' and resid 531 through 548 removed outlier: 4.239A pdb=" N THR f 535 " --> pdb=" O ASN f 531 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 564 removed outlier: 3.550A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU f 558 " --> pdb=" O TYR f 554 " (cutoff:3.500A) Proline residue: f 559 - end of helix Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.222A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLU f 581 " --> pdb=" O LEU f 577 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N VAL f 582 " --> pdb=" O ALA f 578 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 4.923A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 617 removed outlier: 4.773A pdb=" N ILE f 615 " --> pdb=" O GLN f 611 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N CYS f 616 " --> pdb=" O LEU f 612 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 643 removed outlier: 4.042A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N ALA f 642 " --> pdb=" O ASP f 638 " (cutoff:3.500A) Proline residue: f 643 - end of helix Processing helix chain 'f' and resid 645 through 658 removed outlier: 3.970A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) Processing helix chain 'f' and resid 664 through 669 Processing helix chain 'f' and resid 671 through 678 removed outlier: 5.128A pdb=" N PHE f 675 " --> pdb=" O ALA f 671 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 695 Proline residue: f 691 - end of helix Processing helix chain 'f' and resid 702 through 716 removed outlier: 4.600A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER f 714 " --> pdb=" O LEU f 710 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N HIS f 715 " --> pdb=" O SER f 711 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N ASP f 716 " --> pdb=" O LYS f 712 " (cutoff:3.500A) Processing helix chain 'f' and resid 721 through 736 removed outlier: 4.640A pdb=" N SER f 725 " --> pdb=" O VAL f 721 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N THR f 736 " --> pdb=" O VAL f 732 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 755 removed outlier: 4.244A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) Processing helix chain 'f' and resid 773 through 786 removed outlier: 6.579A pdb=" N THR f 777 " --> pdb=" O LYS f 773 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N LEU f 778 " --> pdb=" O GLY f 774 " (cutoff:3.500A) Proline residue: f 780 - end of helix removed outlier: 4.862A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 788 through 794 removed outlier: 4.989A pdb=" N ALA f 792 " --> pdb=" O MET f 788 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N ALA f 794 " --> pdb=" O GLN f 790 " (cutoff:3.500A) Processing helix chain 'f' and resid 82 through 87 removed outlier: 4.500A pdb=" N THR f 87 " --> pdb=" O ILE f 82 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 82 through 87' Processing helix chain 'A' and resid 41 through 63 removed outlier: 3.597A pdb=" N LYS A 46 " --> pdb=" O SER A 42 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS A 57 " --> pdb=" O GLN A 53 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 83 removed outlier: 3.856A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LEU A 80 " --> pdb=" O ALA A 76 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ALA A 81 " --> pdb=" O LEU A 77 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ASP A 83 " --> pdb=" O ASP A 79 " (cutoff:3.500A) Processing helix chain 'A' and resid 84 through 92 removed outlier: 5.651A pdb=" N SER A 89 " --> pdb=" O GLN A 85 " (cutoff:3.500A) Proline residue: A 92 - end of helix Processing helix chain 'A' and resid 158 through 165 removed outlier: 4.332A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.198A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLY A 178 " --> pdb=" O TYR A 174 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 173 through 178' Processing helix chain 'A' and resid 180 through 197 removed outlier: 4.539A pdb=" N THR A 193 " --> pdb=" O GLU A 189 " (cutoff:3.500A) Proline residue: A 194 - end of helix Processing helix chain 'A' and resid 198 through 205 removed outlier: 4.893A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 Processing helix chain 'A' and resid 251 through 268 removed outlier: 4.327A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 277 through 282 removed outlier: 3.970A pdb=" N GLY A 281 " --> pdb=" O ILE A 277 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY A 282 " --> pdb=" O ASP A 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 277 through 282' Processing helix chain 'A' and resid 292 through 307 removed outlier: 5.334A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 removed outlier: 3.592A pdb=" N MET A 332 " --> pdb=" O ASP A 328 " (cutoff:3.500A) Processing helix chain 'A' and resid 347 through 363 removed outlier: 6.423A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG A 360 " --> pdb=" O LYS A 356 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N SER A 361 " --> pdb=" O ILE A 357 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N MET A 362 " --> pdb=" O HIS A 358 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N SER A 363 " --> pdb=" O ALA A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.732A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU A 376 " --> pdb=" O LEU A 372 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.532A pdb=" N GLY A 393 " --> pdb=" O CYS A 389 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N PHE A 395 " --> pdb=" O GLU A 391 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ALA A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 423 Processing helix chain 'B' and resid 58 through 86 removed outlier: 3.633A pdb=" N GLN B 82 " --> pdb=" O PHE B 78 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN B 84 " --> pdb=" O ARG B 80 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N MET B 85 " --> pdb=" O ASN B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 3.747A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 140 through 145 removed outlier: 3.796A pdb=" N LEU B 144 " --> pdb=" O ASP B 140 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N GLU B 145 " --> pdb=" O LYS B 141 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 140 through 145' Processing helix chain 'B' and resid 168 through 175 removed outlier: 3.934A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 190 through 201 removed outlier: 4.480A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 4.861A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N GLU B 213 " --> pdb=" O GLU B 209 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N MET B 214 " --> pdb=" O TYR B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.559A pdb=" N THR B 243 " --> pdb=" O VAL B 239 " (cutoff:3.500A) Processing helix chain 'B' and resid 262 through 278 removed outlier: 4.028A pdb=" N LEU B 266 " --> pdb=" O ASP B 262 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 291 removed outlier: 5.144A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 300 through 318 removed outlier: 6.185A pdb=" N GLU B 304 " --> pdb=" O GLY B 300 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 358 through 370 removed outlier: 4.321A pdb=" N LYS B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 388 removed outlier: 4.630A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N ASP B 388 " --> pdb=" O ILE B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.950A pdb=" N GLY B 403 " --> pdb=" O CYS B 399 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU B 407 " --> pdb=" O GLY B 403 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 432 removed outlier: 3.669A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 68 removed outlier: 4.840A pdb=" N TYR C 23 " --> pdb=" O GLY C 19 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N TYR C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLU C 29 " --> pdb=" O LEU C 25 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N GLU C 30 " --> pdb=" O SER C 26 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LEU C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL C 35 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU C 65 " --> pdb=" O GLU C 61 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN C 67 " --> pdb=" O LEU C 63 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N GLU C 68 " --> pdb=" O GLN C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 5.237A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 138 Processing helix chain 'C' and resid 154 through 172 removed outlier: 5.424A pdb=" N ILE C 158 " --> pdb=" O LEU C 154 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS C 159 " --> pdb=" O ASP C 155 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU C 160 " --> pdb=" O LYS C 156 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU C 167 " --> pdb=" O GLU C 163 " (cutoff:3.500A) Proline residue: C 168 - end of helix Proline residue: C 172 - end of helix Processing helix chain 'C' and resid 173 through 179 Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.720A pdb=" N ALA C 200 " --> pdb=" O LYS C 196 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N HIS C 205 " --> pdb=" O ARG C 201 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N THR C 207 " --> pdb=" O VAL C 203 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ASP C 208 " --> pdb=" O ALA C 204 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 224 removed outlier: 5.407A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N ILE C 224 " --> pdb=" O VAL C 220 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 217 through 224' Processing helix chain 'C' and resid 227 through 241 removed outlier: 5.102A pdb=" N VAL C 231 " --> pdb=" O GLY C 227 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N ARG C 232 " --> pdb=" O ALA C 228 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU C 234 " --> pdb=" O MET C 230 " (cutoff:3.500A) Processing helix chain 'C' and resid 250 through 256 Processing helix chain 'C' and resid 258 through 263 removed outlier: 4.763A pdb=" N GLY C 262 " --> pdb=" O ARG C 258 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N SER C 263 " --> pdb=" O LEU C 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 258 through 263' Processing helix chain 'C' and resid 267 through 282 removed outlier: 6.703A pdb=" N ARG C 271 " --> pdb=" O SER C 267 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N THR C 272 " --> pdb=" O GLU C 268 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N GLY C 282 " --> pdb=" O ASN C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 308 removed outlier: 3.725A pdb=" N LEU C 306 " --> pdb=" O ASP C 302 " (cutoff:3.500A) Proline residue: C 308 - end of helix Processing helix chain 'C' and resid 321 through 334 Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.749A pdb=" N MET C 351 " --> pdb=" O ILE C 347 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 356 through 374 removed outlier: 3.807A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG C 374 " --> pdb=" O ALA C 370 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 396 removed outlier: 3.598A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N GLU C 396 " --> pdb=" O GLN C 392 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 79 removed outlier: 3.579A pdb=" N GLN D 48 " --> pdb=" O TYR D 44 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU D 52 " --> pdb=" O GLN D 48 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE D 53 " --> pdb=" O GLN D 49 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU D 54 " --> pdb=" O GLU D 50 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS D 62 " --> pdb=" O GLU D 58 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS D 70 " --> pdb=" O LYS D 66 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU D 77 " --> pdb=" O LEU D 73 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL D 79 " --> pdb=" O ALA D 75 " (cutoff:3.500A) Processing helix chain 'D' and resid 171 through 187 removed outlier: 3.530A pdb=" N LEU D 183 " --> pdb=" O GLU D 179 " (cutoff:3.500A) Proline residue: D 184 - end of helix Processing helix chain 'D' and resid 188 through 195 Processing helix chain 'D' and resid 211 through 223 removed outlier: 4.044A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ALA D 218 " --> pdb=" O MET D 214 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS D 221 " --> pdb=" O LYS D 217 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 258 removed outlier: 3.914A pdb=" N ALA D 258 " --> pdb=" O ALA D 254 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.992A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 280 through 299 removed outlier: 4.867A pdb=" N GLU D 284 " --> pdb=" O GLY D 280 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLY D 298 " --> pdb=" O ASN D 294 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.864A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ARG D 323 " --> pdb=" O PRO D 319 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 318 through 323' Processing helix chain 'D' and resid 337 through 353 removed outlier: 4.192A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 367 removed outlier: 4.243A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Proline residue: D 367 - end of helix Processing helix chain 'D' and resid 371 through 390 removed outlier: 3.704A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 407 removed outlier: 3.983A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) Processing helix chain 'D' and resid 144 through 149 removed outlier: 4.880A pdb=" N ASP D 148 " --> pdb=" O PRO D 145 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N SER D 149 " --> pdb=" O GLU D 146 " (cutoff:3.500A) Processing helix chain 'E' and resid 39 through 52 removed outlier: 4.418A pdb=" N GLN E 51 " --> pdb=" O LEU E 47 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N SER E 52 " --> pdb=" O LYS E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 4.224A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N LYS E 93 " --> pdb=" O LYS E 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 88 through 93' Processing helix chain 'E' and resid 116 through 124 removed outlier: 3.952A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ASN E 121 " --> pdb=" O PRO E 117 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N MET E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 4.541A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLY E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 131 through 136' Processing helix chain 'E' and resid 138 through 155 removed outlier: 3.651A pdb=" N ARG E 146 " --> pdb=" O ILE E 142 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU E 147 " --> pdb=" O ARG E 143 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N LEU E 151 " --> pdb=" O GLU E 147 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 156 through 163 removed outlier: 3.510A pdb=" N GLN E 160 " --> pdb=" O PRO E 156 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.581A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) Processing helix chain 'E' and resid 209 through 226 removed outlier: 6.334A pdb=" N ARG E 213 " --> pdb=" O GLY E 209 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N LEU E 214 " --> pdb=" O GLU E 210 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 234 through 239 removed outlier: 4.570A pdb=" N ILE E 238 " --> pdb=" O GLU E 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 265 removed outlier: 3.773A pdb=" N LEU E 260 " --> pdb=" O THR E 256 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASP E 265 " --> pdb=" O LEU E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 removed outlier: 3.515A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 336 removed outlier: 3.583A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 4.584A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 379 removed outlier: 4.103A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 5.536A pdb=" N SER E 202 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N ILE E 203 " --> pdb=" O SER E 200 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL E 204 " --> pdb=" O SER E 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'F' and resid 70 through 85 removed outlier: 4.578A pdb=" N THR F 85 " --> pdb=" O LYS F 81 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 5.121A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.618A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.183A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N GLY F 189 " --> pdb=" O TYR F 185 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 184 through 189' Processing helix chain 'F' and resid 191 through 208 removed outlier: 4.061A pdb=" N LEU F 204 " --> pdb=" O GLU F 200 " (cutoff:3.500A) Proline residue: F 205 - end of helix Processing helix chain 'F' and resid 209 through 216 removed outlier: 3.862A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 245 removed outlier: 5.018A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N LYS F 245 " --> pdb=" O ALA F 241 " (cutoff:3.500A) Processing helix chain 'F' and resid 252 through 258 removed outlier: 4.278A pdb=" N LEU F 256 " --> pdb=" O ALA F 252 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N VAL F 257 " --> pdb=" O GLY F 253 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N GLN F 258 " --> pdb=" O PRO F 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 252 through 258' Processing helix chain 'F' and resid 262 through 279 removed outlier: 6.316A pdb=" N LYS F 266 " --> pdb=" O GLY F 262 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 293 removed outlier: 4.424A pdb=" N ILE F 291 " --> pdb=" O GLU F 287 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N THR F 293 " --> pdb=" O ASP F 289 " (cutoff:3.500A) Processing helix chain 'F' and resid 301 through 318 removed outlier: 6.059A pdb=" N GLU F 305 " --> pdb=" O ALA F 301 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N ARG F 308 " --> pdb=" O ARG F 304 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 3.529A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) Processing helix chain 'F' and resid 358 through 372 removed outlier: 5.909A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N LYS F 372 " --> pdb=" O ILE F 368 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 4.386A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.558A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLY F 404 " --> pdb=" O CYS F 400 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N MET F 405 " --> pdb=" O VAL F 401 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ARG F 410 " --> pdb=" O ILE F 406 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 Processing helix chain 'e' and resid 42 through 50 removed outlier: 3.656A pdb=" N ASP e 50 " --> pdb=" O ASP e 46 " (cutoff:3.500A) Processing helix chain 'e' and resid 52 through 57 removed outlier: 5.460A pdb=" N LEU e 56 " --> pdb=" O PHE e 52 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ARG e 57 " --> pdb=" O SER e 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 52 through 57' Processing helix chain 'e' and resid 61 through 67 Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.210A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 5.137A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N THR G 67 " --> pdb=" O SER G 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 62 through 67' Processing helix chain 'G' and resid 83 through 105 removed outlier: 3.572A pdb=" N ARG G 93 " --> pdb=" O SER G 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 128 removed outlier: 3.797A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 183 removed outlier: 3.509A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.517A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 4.268A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 36 removed outlier: 4.209A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 5.136A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N THR g 67 " --> pdb=" O SER g 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 62 through 67' Processing helix chain 'g' and resid 83 through 105 removed outlier: 3.572A pdb=" N ARG g 93 " --> pdb=" O SER g 89 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 128 removed outlier: 3.797A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 183 removed outlier: 3.509A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 3.517A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 4.267A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.539A pdb=" N ALA H 27 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.688A pdb=" N VAL H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N HIS H 63 " --> pdb=" O GLU H 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 58 through 63' Processing helix chain 'H' and resid 80 through 102 removed outlier: 3.758A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TYR H 97 " --> pdb=" O LEU H 93 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.624A pdb=" N LEU H 110 " --> pdb=" O PRO H 106 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 Processing helix chain 'H' and resid 183 through 199 removed outlier: 3.633A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 209 removed outlier: 3.812A pdb=" N ILE H 208 " --> pdb=" O THR H 204 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N GLU H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 204 through 209' Processing helix chain 'H' and resid 222 through 231 removed outlier: 3.846A pdb=" N ALA H 231 " --> pdb=" O LYS H 227 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.539A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 63 removed outlier: 4.689A pdb=" N VAL h 62 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N HIS h 63 " --> pdb=" O GLU h 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 58 through 63' Processing helix chain 'h' and resid 80 through 102 removed outlier: 3.758A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N TYR h 97 " --> pdb=" O LEU h 93 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.624A pdb=" N LEU h 110 " --> pdb=" O PRO h 106 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.633A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 209 removed outlier: 3.812A pdb=" N ILE h 208 " --> pdb=" O THR h 204 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N GLU h 209 " --> pdb=" O GLU h 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 204 through 209' Processing helix chain 'h' and resid 222 through 231 removed outlier: 3.846A pdb=" N ALA h 231 " --> pdb=" O LYS h 227 " (cutoff:3.500A) Processing helix chain 'I' and resid 18 through 32 removed outlier: 5.357A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N TYR I 23 " --> pdb=" O TYR I 19 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA I 27 " --> pdb=" O TYR I 23 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE I 28 " --> pdb=" O ALA I 24 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLY I 32 " --> pdb=" O ILE I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.876A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 123 removed outlier: 3.744A pdb=" N LEU I 110 " --> pdb=" O PRO I 106 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 166 through 179 removed outlier: 4.760A pdb=" N ALA I 170 " --> pdb=" O ASN I 166 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ALA I 171 " --> pdb=" O ASN I 167 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N SER I 173 " --> pdb=" O ALA I 169 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.022A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.707A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 207 through 212' Processing helix chain 'I' and resid 229 through 251 removed outlier: 3.978A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ARG I 249 " --> pdb=" O ALA I 245 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N GLU I 250 " --> pdb=" O LYS I 246 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 18 through 32 removed outlier: 5.356A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR i 23 " --> pdb=" O TYR i 19 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA i 27 " --> pdb=" O TYR i 23 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE i 28 " --> pdb=" O ALA i 24 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N GLY i 32 " --> pdb=" O ILE i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 3.876A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 123 removed outlier: 3.744A pdb=" N LEU i 110 " --> pdb=" O PRO i 106 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) Processing helix chain 'i' and resid 166 through 179 removed outlier: 4.759A pdb=" N ALA i 170 " --> pdb=" O ASN i 166 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ALA i 171 " --> pdb=" O ASN i 167 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N SER i 173 " --> pdb=" O ALA i 169 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.021A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.707A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 251 removed outlier: 3.979A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ARG i 249 " --> pdb=" O ALA i 245 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N GLU i 250 " --> pdb=" O LYS i 246 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 4.518A pdb=" N GLU J 20 " --> pdb=" O LEU J 16 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLN J 23 " --> pdb=" O VAL J 19 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 60 removed outlier: 5.633A pdb=" N VAL J 59 " --> pdb=" O ASP J 55 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG J 60 " --> pdb=" O GLU J 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 55 through 60' Processing helix chain 'J' and resid 76 through 98 removed outlier: 4.720A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 6.280A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 Processing helix chain 'J' and resid 177 through 184 removed outlier: 3.632A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N ASP J 184 " --> pdb=" O ALA J 180 " (cutoff:3.500A) Processing helix chain 'J' and resid 185 through 199 removed outlier: 4.561A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 239 removed outlier: 3.639A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU J 238 " --> pdb=" O LYS J 234 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N ASN J 239 " --> pdb=" O GLU J 235 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 4.518A pdb=" N GLU j 20 " --> pdb=" O LEU j 16 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLN j 23 " --> pdb=" O VAL j 19 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 55 through 60 removed outlier: 5.633A pdb=" N VAL j 59 " --> pdb=" O ASP j 55 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG j 60 " --> pdb=" O GLU j 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 55 through 60' Processing helix chain 'j' and resid 76 through 98 removed outlier: 4.720A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL j 89 " --> pdb=" O ASN j 85 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 6.279A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 Processing helix chain 'j' and resid 177 through 184 removed outlier: 3.633A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N ASP j 184 " --> pdb=" O ALA j 180 " (cutoff:3.500A) Processing helix chain 'j' and resid 185 through 199 removed outlier: 4.462A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 239 removed outlier: 3.638A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU j 238 " --> pdb=" O LYS j 234 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N ASN j 239 " --> pdb=" O GLU j 235 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 35 removed outlier: 5.911A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N TYR K 26 " --> pdb=" O PHE K 22 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N SER K 35 " --> pdb=" O ILE K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 60 through 65 removed outlier: 4.455A pdb=" N ILE K 64 " --> pdb=" O GLU K 60 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N GLU K 65 " --> pdb=" O PRO K 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 60 through 65' Processing helix chain 'K' and resid 81 through 103 removed outlier: 3.791A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 121 removed outlier: 4.316A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA K 120 " --> pdb=" O VAL K 116 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 Processing helix chain 'K' and resid 190 through 206 Processing helix chain 'K' and resid 230 through 241 removed outlier: 4.255A pdb=" N LEU K 234 " --> pdb=" O THR K 230 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 35 removed outlier: 5.911A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N TYR k 26 " --> pdb=" O PHE k 22 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N SER k 35 " --> pdb=" O ILE k 31 " (cutoff:3.500A) Processing helix chain 'k' and resid 60 through 65 removed outlier: 4.455A pdb=" N ILE k 64 " --> pdb=" O GLU k 60 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N GLU k 65 " --> pdb=" O PRO k 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 60 through 65' Processing helix chain 'k' and resid 81 through 103 removed outlier: 3.790A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 121 removed outlier: 4.315A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ALA k 120 " --> pdb=" O VAL k 116 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 Processing helix chain 'k' and resid 190 through 206 Processing helix chain 'k' and resid 230 through 241 removed outlier: 4.255A pdb=" N LEU k 234 " --> pdb=" O THR k 230 " (cutoff:3.500A) removed outlier: 5.989A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 32 removed outlier: 3.643A pdb=" N GLU L 23 " --> pdb=" O ILE L 19 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 4.588A pdb=" N ALA L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 122 removed outlier: 3.535A pdb=" N LEU L 108 " --> pdb=" O PRO L 104 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix Processing helix chain 'L' and resid 164 through 180 removed outlier: 3.896A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR L 170 " --> pdb=" O GLN L 166 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR L 171 " --> pdb=" O SER L 167 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU L 172 " --> pdb=" O ALA L 168 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU L 173 " --> pdb=" O ARG L 169 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 184 through 200 removed outlier: 3.832A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA L 194 " --> pdb=" O HIS L 190 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU L 195 " --> pdb=" O GLY L 191 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ARG L 196 " --> pdb=" O LEU L 192 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Proline residue: L 200 - end of helix Processing helix chain 'L' and resid 227 through 234 Proline residue: L 231 - end of helix Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.644A pdb=" N GLU l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 4.588A pdb=" N ALA l 81 " --> pdb=" O LEU l 77 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 122 removed outlier: 3.535A pdb=" N LEU l 108 " --> pdb=" O PRO l 104 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix Processing helix chain 'l' and resid 164 through 180 removed outlier: 3.895A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR l 170 " --> pdb=" O GLN l 166 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR l 171 " --> pdb=" O SER l 167 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU l 172 " --> pdb=" O ALA l 168 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU l 173 " --> pdb=" O ARG l 169 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 184 through 200 removed outlier: 3.832A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA l 194 " --> pdb=" O HIS l 190 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU l 195 " --> pdb=" O GLY l 191 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG l 196 " --> pdb=" O LEU l 192 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Proline residue: l 200 - end of helix Processing helix chain 'l' and resid 227 through 234 Proline residue: l 231 - end of helix Processing helix chain 'M' and resid 20 through 33 removed outlier: 3.784A pdb=" N LYS M 28 " --> pdb=" O GLU M 24 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 4.043A pdb=" N ALA M 84 " --> pdb=" O LEU M 80 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 124 removed outlier: 3.988A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 169 through 179 removed outlier: 4.185A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 201 removed outlier: 3.874A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS M 195 " --> pdb=" O LYS M 191 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 233 removed outlier: 4.797A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU M 233 " --> pdb=" O LYS M 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 228 through 233' Processing helix chain 'M' and resid 234 through 242 removed outlier: 4.098A pdb=" N GLU M 241 " --> pdb=" O LYS M 237 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N SER M 242 " --> pdb=" O TYR M 238 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 33 removed outlier: 3.784A pdb=" N LYS m 28 " --> pdb=" O GLU m 24 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 4.043A pdb=" N ALA m 84 " --> pdb=" O LEU m 80 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 124 removed outlier: 3.988A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) Processing helix chain 'm' and resid 169 through 179 removed outlier: 4.185A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 201 removed outlier: 3.896A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS m 195 " --> pdb=" O LYS m 191 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ILE m 196 " --> pdb=" O GLU m 192 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 233 removed outlier: 4.797A pdb=" N ARG m 232 " --> pdb=" O PRO m 228 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLU m 233 " --> pdb=" O LYS m 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 228 through 233' Processing helix chain 'm' and resid 234 through 242 removed outlier: 3.685A pdb=" N GLU m 241 " --> pdb=" O LYS m 237 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N SER m 242 " --> pdb=" O TYR m 238 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 removed outlier: 3.896A pdb=" N THR N 52 " --> pdb=" O SER N 48 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 91 Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.349A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 Processing helix chain 'n' and resid 48 through 71 removed outlier: 3.896A pdb=" N THR n 52 " --> pdb=" O SER n 48 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 91 Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.349A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 Processing helix chain 'O' and resid 48 through 71 Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.548A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.549A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 Processing helix chain 'o' and resid 48 through 71 Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.548A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.549A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 Processing helix chain 'P' and resid 2 through 8 removed outlier: 4.657A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) Processing helix chain 'P' and resid 56 through 79 removed outlier: 3.674A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.796A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 3.704A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.718A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.657A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.674A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.796A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 3.704A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.718A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 72 removed outlier: 4.916A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N GLN Q 55 " --> pdb=" O GLY Q 51 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 93 removed outlier: 4.310A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.480A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N TYR Q 147 " --> pdb=" O LEU Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 4.032A pdb=" N LYS Q 169 " --> pdb=" O GLU Q 165 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ARG Q 170 " --> pdb=" O GLU Q 166 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 49 through 72 removed outlier: 4.917A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLN q 55 " --> pdb=" O GLY q 51 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 93 removed outlier: 4.310A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.480A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N TYR q 147 " --> pdb=" O LEU q 143 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 4.032A pdb=" N LYS q 169 " --> pdb=" O GLU q 165 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ARG q 170 " --> pdb=" O GLU q 166 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.935A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 4.032A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 Processing helix chain 'R' and resid 191 through 201 removed outlier: 3.890A pdb=" N GLY R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.935A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 4.032A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 Processing helix chain 'r' and resid 191 through 201 removed outlier: 3.890A pdb=" N GLY r 201 " --> pdb=" O GLU r 197 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 80 Processing helix chain 'S' and resid 84 through 101 removed outlier: 4.158A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N PHE S 101 " --> pdb=" O TYR S 97 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 Proline residue: S 147 - end of helix Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.873A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 80 Processing helix chain 's' and resid 84 through 101 removed outlier: 4.158A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N PHE s 101 " --> pdb=" O TYR s 97 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 Proline residue: s 147 - end of helix Processing helix chain 's' and resid 167 through 186 removed outlier: 3.873A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.592A pdb=" N ILE T 72 " --> pdb=" O GLY T 68 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.755A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 158 removed outlier: 4.194A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix Proline residue: T 158 - end of helix Processing helix chain 'T' and resid 161 through 180 Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.637A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 209 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 3.592A pdb=" N ILE t 72 " --> pdb=" O GLY t 68 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.754A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 158 removed outlier: 4.196A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix Proline residue: t 158 - end of helix Processing helix chain 't' and resid 161 through 180 Processing helix chain 't' and resid 209 through 215 removed outlier: 4.638A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ILE t 215 " --> pdb=" O ILE t 211 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 209 through 215' Processing helix chain 'v' and resid 180 through 185 removed outlier: 3.794A pdb=" N HIS v 184 " --> pdb=" O TYR v 180 " (cutoff:3.500A) Processing helix chain 'v' and resid 189 through 202 removed outlier: 4.111A pdb=" N ARG v 199 " --> pdb=" O ALA v 195 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'U' and resid 786 through 789 removed outlier: 5.449A pdb=" N THR U 786 " --> pdb=" O VAL U 884 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'U' and resid 899 through 902 removed outlier: 5.539A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'X' and resid 376 through 380 removed outlier: 3.523A pdb=" N VAL X 384 " --> pdb=" O ASP X 379 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'Y' and resid 345 through 349 removed outlier: 4.562A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'Z' and resid 37 through 40 Processing sheet with id= 6, first strand: chain 'Z' and resid 47 through 50 removed outlier: 7.461A pdb=" N GLN Z 7 " --> pdb=" O HIS Z 157 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N THR Z 159 " --> pdb=" O GLN Z 7 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'a' and resid 321 through 326 removed outlier: 6.266A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N THR a 334 " --> pdb=" O LYS a 321 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'b' and resid 4 through 11 removed outlier: 3.655A pdb=" N ASN b 48 " --> pdb=" O GLU b 4 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU b 54 " --> pdb=" O VAL b 10 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'b' and resid 107 through 113 removed outlier: 3.774A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE b 109 " --> pdb=" O ASN b 137 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 55 through 58 Processing sheet with id= 11, first strand: chain 'c' and resid 65 through 69 removed outlier: 3.513A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N GLU c 29 " --> pdb=" O SER c 202 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'd' and resid 215 through 218 removed outlier: 5.815A pdb=" N VAL d 216 " --> pdb=" O TYR d 222 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N TYR d 222 " --> pdb=" O VAL d 216 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N GLY d 218 " --> pdb=" O ASN d 220 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 120 through 124 removed outlier: 6.863A pdb=" N ILE A 112 " --> pdb=" O ILE A 102 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N ARG A 139 " --> pdb=" O LEU A 153 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 236 through 241 removed outlier: 3.599A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP A 275 " --> pdb=" O VAL A 240 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N CYS A 270 " --> pdb=" O ASN A 314 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS A 316 " --> pdb=" O CYS A 270 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA A 320 " --> pdb=" O PHE A 274 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 108 through 112 removed outlier: 3.760A pdb=" N SER B 108 " --> pdb=" O LEU B 152 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 119 through 124 removed outlier: 5.875A pdb=" N ASN B 119 " --> pdb=" O ILE B 135 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 246 through 251 removed outlier: 3.997A pdb=" N VAL B 222 " --> pdb=" O VAL B 327 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'C' and resid 78 through 81 removed outlier: 3.597A pdb=" N ARG C 78 " --> pdb=" O LEU C 86 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYS C 84 " --> pdb=" O MET C 80 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 7.433A pdb=" N GLY C 70 " --> pdb=" O ASN C 118 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'C' and resid 209 through 214 removed outlier: 4.943A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N LYS C 290 " --> pdb=" O SER C 244 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N LYS C 184 " --> pdb=" O ILE C 289 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N LEU C 187 " --> pdb=" O ASP C 312 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'C' and resid 84 through 88 removed outlier: 3.847A pdb=" N VAL C 85 " --> pdb=" O VAL C 97 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL C 97 " --> pdb=" O VAL C 85 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'D' and resid 109 through 114 removed outlier: 4.256A pdb=" N SER D 109 " --> pdb=" O SER D 105 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N GLY D 104 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N PHE D 92 " --> pdb=" O GLY D 104 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 225 through 231 removed outlier: 3.533A pdb=" N ALA D 310 " --> pdb=" O ILE D 264 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'E' and resid 55 through 58 removed outlier: 4.300A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA E 99 " --> pdb=" O ARG E 109 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'E' and resid 69 through 73 Processing sheet with id= 25, first strand: chain 'E' and resid 194 through 198 removed outlier: 6.314A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N LYS E 168 " --> pdb=" O VAL E 273 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET E 275 " --> pdb=" O LYS E 168 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TYR E 173 " --> pdb=" O ILE E 299 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'F' and resid 89 through 93 removed outlier: 6.429A pdb=" N LEU F 89 " --> pdb=" O GLY F 152 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N GLY F 152 " --> pdb=" O LEU F 89 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N SER F 91 " --> pdb=" O LEU F 150 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU F 150 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N VAL F 93 " --> pdb=" O GLY F 148 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 95 through 98 removed outlier: 3.509A pdb=" N GLU F 95 " --> pdb=" O VAL F 123 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA F 122 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU F 134 " --> pdb=" O ALA F 122 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'F' and resid 246 through 251 removed outlier: 3.518A pdb=" N ASP F 286 " --> pdb=" O LEU F 251 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.791A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N MET G 80 " --> pdb=" O HIS G 68 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N CYS G 137 " --> pdb=" O THR G 81 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.198A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.791A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N MET g 80 " --> pdb=" O HIS g 68 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N CYS g 137 " --> pdb=" O THR g 81 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.199A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.586A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU H 134 " --> pdb=" O SER H 149 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ALA H 154 " --> pdb=" O ASP H 150 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'H' and resid 160 through 164 removed outlier: 4.983A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.585A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU h 134 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ALA h 154 " --> pdb=" O ASP h 150 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'h' and resid 160 through 164 removed outlier: 4.984A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'I' and resid 65 through 68 removed outlier: 6.175A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N ASP I 71 " --> pdb=" O TRP I 139 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N VAL I 132 " --> pdb=" O PRO I 152 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU I 134 " --> pdb=" O SER I 150 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N TYR I 148 " --> pdb=" O TYR I 136 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY I 138 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLY I 144 " --> pdb=" O ASP I 140 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'I' and resid 161 through 164 removed outlier: 4.921A pdb=" N GLY I 36 " --> pdb=" O THR I 162 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N CYS I 34 " --> pdb=" O ILE I 164 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'i' and resid 65 through 68 removed outlier: 6.175A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N ASP i 71 " --> pdb=" O TRP i 139 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N VAL i 132 " --> pdb=" O PRO i 152 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LEU i 134 " --> pdb=" O SER i 150 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N TYR i 148 " --> pdb=" O TYR i 136 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLY i 138 " --> pdb=" O GLN i 146 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLY i 144 " --> pdb=" O ASP i 140 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ASN i 155 " --> pdb=" O ASP i 151 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'i' and resid 161 through 164 removed outlier: 4.920A pdb=" N GLY i 36 " --> pdb=" O THR i 162 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N CYS i 34 " --> pdb=" O ILE i 164 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'J' and resid 62 through 65 removed outlier: 4.140A pdb=" N CYS J 63 " --> pdb=" O MET J 71 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N SER J 130 " --> pdb=" O ALA J 74 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'J' and resid 158 through 162 removed outlier: 3.669A pdb=" N GLY J 34 " --> pdb=" O ASN J 159 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE J 161 " --> pdb=" O ALA J 32 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ALA J 32 " --> pdb=" O ILE J 161 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'j' and resid 62 through 65 removed outlier: 4.139A pdb=" N CYS j 63 " --> pdb=" O MET j 71 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N SER j 130 " --> pdb=" O ALA j 74 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.669A pdb=" N GLY j 34 " --> pdb=" O ASN j 159 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE j 161 " --> pdb=" O ALA j 32 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALA j 32 " --> pdb=" O ILE j 161 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'K' and resid 66 through 70 removed outlier: 6.561A pdb=" N LYS K 66 " --> pdb=" O MET K 78 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET K 78 " --> pdb=" O LYS K 66 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY K 144 " --> pdb=" O GLY K 75 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASP K 157 " --> pdb=" O THR K 161 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N THR K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'K' and resid 167 through 171 removed outlier: 5.543A pdb=" N THR K 36 " --> pdb=" O GLU K 51 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLU K 51 " --> pdb=" O THR K 36 " (cutoff:3.500A) removed outlier: 7.978A pdb=" N ASN K 214 " --> pdb=" O LYS K 52 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'k' and resid 66 through 70 removed outlier: 6.561A pdb=" N LYS k 66 " --> pdb=" O MET k 78 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N MET k 78 " --> pdb=" O LYS k 66 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY k 144 " --> pdb=" O GLY k 75 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASP k 157 " --> pdb=" O THR k 161 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'k' and resid 167 through 171 removed outlier: 5.542A pdb=" N THR k 36 " --> pdb=" O GLU k 51 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLU k 51 " --> pdb=" O THR k 36 " (cutoff:3.500A) removed outlier: 7.979A pdb=" N ASN k 214 " --> pdb=" O LYS k 52 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'L' and resid 70 through 76 removed outlier: 4.163A pdb=" N LEU L 133 " --> pdb=" O SER L 73 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'L' and resid 158 through 162 removed outlier: 4.924A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'l' and resid 70 through 76 removed outlier: 4.162A pdb=" N LEU l 133 " --> pdb=" O SER l 73 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'l' and resid 158 through 162 removed outlier: 4.924A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'M' and resid 66 through 69 removed outlier: 4.021A pdb=" N PHE M 67 " --> pdb=" O MET M 75 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.300A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA M 76 " --> pdb=" O MET M 136 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N PHE M 135 " --> pdb=" O ILE M 151 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N LEU M 148 " --> pdb=" O TYR M 160 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N VAL M 156 " --> pdb=" O ASP M 152 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'M' and resid 162 through 166 removed outlier: 4.437A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ALA M 208 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'm' and resid 66 through 69 removed outlier: 4.021A pdb=" N PHE m 67 " --> pdb=" O MET m 75 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N MET m 75 " --> pdb=" O PHE m 67 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA m 76 " --> pdb=" O MET m 136 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N PHE m 135 " --> pdb=" O ILE m 151 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N LEU m 148 " --> pdb=" O TYR m 160 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N VAL m 156 " --> pdb=" O ASP m 152 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'm' and resid 162 through 166 removed outlier: 4.437A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ALA m 208 " --> pdb=" O VAL m 53 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.611A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'N' and resid 125 through 129 removed outlier: 5.521A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.709A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ILE N 174 " --> pdb=" O LEU N 189 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.610A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'n' and resid 125 through 129 removed outlier: 5.521A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.709A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N ILE n 174 " --> pdb=" O LEU n 189 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.288A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY O 102 " --> pdb=" O HIS O 109 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.588A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N ASN O 172 " --> pdb=" O THR O 18 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.288A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY o 102 " --> pdb=" O HIS o 109 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.588A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N ASN o 172 " --> pdb=" O THR o 18 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.366A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N LYS P 118 " --> pdb=" O ASP P 113 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.708A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP P 25 " --> pdb=" O ALA P 10 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.365A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N LYS p 118 " --> pdb=" O ASP p 113 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.709A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP p 25 " --> pdb=" O ALA p 10 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.507A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N LEU Q 45 " --> pdb=" O LEU Q 103 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N LEU Q 103 " --> pdb=" O LEU Q 45 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'Q' and resid 129 through 132 removed outlier: 4.316A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N HIS Q 132 " --> pdb=" O LEU Q 4 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ILE Q 5 " --> pdb=" O ALA Q 16 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.508A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N LEU q 45 " --> pdb=" O LEU q 103 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N LEU q 103 " --> pdb=" O LEU q 45 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'q' and resid 129 through 132 removed outlier: 4.315A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N HIS q 132 " --> pdb=" O LEU q 4 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE q 5 " --> pdb=" O ALA q 16 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'R' and resid 34 through 37 removed outlier: 6.308A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N GLY R 98 " --> pdb=" O ALA R 46 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASN R 119 " --> pdb=" O ASP R 115 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.174A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'r' and resid 34 through 37 removed outlier: 6.308A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N GLY r 98 " --> pdb=" O ALA r 46 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASN r 119 " --> pdb=" O ASP r 115 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.174A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'S' and resid 43 through 46 removed outlier: 6.557A pdb=" N THR S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'S' and resid 135 through 139 removed outlier: 6.259A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ASP S 26 " --> pdb=" O THR S 11 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 's' and resid 43 through 46 removed outlier: 6.559A pdb=" N THR s 50 " --> pdb=" O LEU s 46 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 's' and resid 135 through 139 removed outlier: 6.260A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ASP s 26 " --> pdb=" O THR s 11 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'T' and resid 48 through 55 removed outlier: 5.325A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N VAL T 130 " --> pdb=" O ASP T 126 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'T' and resid 136 through 139 removed outlier: 3.666A pdb=" N GLY T 13 " --> pdb=" O LEU T 137 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 7.897A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.142A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 't' and resid 48 through 55 removed outlier: 5.325A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N VAL t 130 " --> pdb=" O ASP t 126 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 't' and resid 136 through 139 removed outlier: 3.666A pdb=" N GLY t 13 " --> pdb=" O LEU t 137 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 7.898A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'v' and resid 152 through 155 removed outlier: 7.052A pdb=" N ASN v 152 " --> pdb=" O VAL v 161 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYS v 159 " --> pdb=" O CYS v 154 " (cutoff:3.500A) 5031 hydrogen bonds defined for protein. 15009 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: 47.34 Time building geometry restraints manager: 34.52 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 26746 1.33 - 1.45: 20047 1.45 - 1.58: 57843 1.58 - 1.70: 21 1.70 - 1.82: 1005 Bond restraints: 105662 Sorted by residual: bond pdb=" C4 ATP A 501 " pdb=" C5 ATP A 501 " ideal model delta sigma weight residual 1.388 1.471 -0.083 1.00e-02 1.00e+04 6.94e+01 bond pdb=" C4 ATP D 501 " pdb=" C5 ATP D 501 " ideal model delta sigma weight residual 1.388 1.470 -0.082 1.00e-02 1.00e+04 6.78e+01 bond pdb=" C4 ATP F 501 " pdb=" C5 ATP F 501 " ideal model delta sigma weight residual 1.388 1.468 -0.080 1.00e-02 1.00e+04 6.45e+01 bond pdb=" C5 ATP D 501 " pdb=" C6 ATP D 501 " ideal model delta sigma weight residual 1.409 1.482 -0.073 1.00e-02 1.00e+04 5.32e+01 bond pdb=" C5 ATP A 501 " pdb=" C6 ATP A 501 " ideal model delta sigma weight residual 1.409 1.481 -0.072 1.00e-02 1.00e+04 5.23e+01 ... (remaining 105657 not shown) Histogram of bond angle deviations from ideal: 98.11 - 105.72: 2093 105.72 - 113.33: 59609 113.33 - 120.94: 50641 120.94 - 128.54: 30055 128.54 - 136.15: 509 Bond angle restraints: 142907 Sorted by residual: angle pdb=" PB ATP F 501 " pdb=" O3B ATP F 501 " pdb=" PG ATP F 501 " ideal model delta sigma weight residual 139.87 118.14 21.73 1.00e+00 1.00e+00 4.72e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 120.50 19.37 1.00e+00 1.00e+00 3.75e+02 angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 120.50 19.37 1.00e+00 1.00e+00 3.75e+02 angle pdb=" PA ATP A 501 " pdb=" O3A ATP A 501 " pdb=" PB ATP A 501 " ideal model delta sigma weight residual 136.83 120.47 16.36 1.00e+00 1.00e+00 2.68e+02 angle pdb=" PA ATP D 501 " pdb=" O3A ATP D 501 " pdb=" PB ATP D 501 " ideal model delta sigma weight residual 136.83 120.48 16.35 1.00e+00 1.00e+00 2.67e+02 ... (remaining 142902 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.39: 62441 23.39 - 46.77: 1697 46.77 - 70.16: 136 70.16 - 93.55: 88 93.55 - 116.93: 3 Dihedral angle restraints: 64365 sinusoidal: 25636 harmonic: 38729 Sorted by residual: dihedral pdb=" C THR f 869 " pdb=" N THR f 869 " pdb=" CA THR f 869 " pdb=" CB THR f 869 " ideal model delta harmonic sigma weight residual -122.00 -140.87 18.87 0 2.50e+00 1.60e-01 5.70e+01 dihedral pdb=" N THR f 869 " pdb=" C THR f 869 " pdb=" CA THR f 869 " pdb=" CB THR f 869 " ideal model delta harmonic sigma weight residual 123.40 141.39 -17.99 0 2.50e+00 1.60e-01 5.18e+01 dihedral pdb=" N ILE D 85 " pdb=" C ILE D 85 " pdb=" CA ILE D 85 " pdb=" CB ILE D 85 " ideal model delta harmonic sigma weight residual 123.40 141.03 -17.63 0 2.50e+00 1.60e-01 4.97e+01 ... (remaining 64362 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.158: 16180 0.158 - 0.316: 47 0.316 - 0.475: 8 0.475 - 0.633: 2 0.633 - 0.791: 1 Chirality restraints: 16238 Sorted by residual: chirality pdb=" CA THR f 869 " pdb=" N THR f 869 " pdb=" C THR f 869 " pdb=" CB THR f 869 " both_signs ideal model delta sigma weight residual False 2.53 1.74 0.79 2.00e-01 2.50e+01 1.56e+01 chirality pdb=" CA ILE D 85 " pdb=" N ILE D 85 " pdb=" C ILE D 85 " pdb=" CB ILE D 85 " both_signs ideal model delta sigma weight residual False 2.43 1.84 0.59 2.00e-01 2.50e+01 8.84e+00 chirality pdb=" CA GLU W 313 " pdb=" N GLU W 313 " pdb=" C GLU W 313 " pdb=" CB GLU W 313 " both_signs ideal model delta sigma weight residual False 2.51 2.00 0.51 2.00e-01 2.50e+01 6.61e+00 ... (remaining 16235 not shown) Planarity restraints: 18485 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASP f 716 " 0.023 2.00e-02 2.50e+03 4.59e-02 2.11e+01 pdb=" C ASP f 716 " -0.079 2.00e-02 2.50e+03 pdb=" O ASP f 716 " 0.030 2.00e-02 2.50e+03 pdb=" N ALA f 717 " 0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR Y 209 " -0.022 2.00e-02 2.50e+03 4.45e-02 1.98e+01 pdb=" C THR Y 209 " 0.077 2.00e-02 2.50e+03 pdb=" O THR Y 209 " -0.029 2.00e-02 2.50e+03 pdb=" N SER Y 210 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ARG f 72 " -0.065 5.00e-02 4.00e+02 9.84e-02 1.55e+01 pdb=" N PRO f 73 " 0.170 5.00e-02 4.00e+02 pdb=" CA PRO f 73 " -0.051 5.00e-02 4.00e+02 pdb=" CD PRO f 73 " -0.054 5.00e-02 4.00e+02 ... (remaining 18482 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.07: 47 2.07 - 2.78: 25283 2.78 - 3.49: 159893 3.49 - 4.19: 249636 4.19 - 4.90: 423949 Nonbonded interactions: 858808 Sorted by model distance: nonbonded pdb=" NH2 ARG Y 179 " pdb=" O SER Y 210 " model vdw 1.367 2.520 nonbonded pdb=" O ASN f 757 " pdb=" O ILE v 213 " model vdw 1.408 3.040 nonbonded pdb=" NE ARG U 580 " pdb=" O ASP U 613 " model vdw 1.540 2.520 nonbonded pdb=" NE2 GLN F 196 " pdb=" CG2 THR v 164 " model vdw 1.676 3.540 nonbonded pdb=" CD GLN F 196 " pdb=" CG2 THR v 164 " model vdw 1.783 3.690 ... (remaining 858803 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'G' selection = chain 'g' } ncs_group { reference = chain 'H' selection = chain 'h' } ncs_group { reference = chain 'I' selection = chain 'i' } ncs_group { reference = chain 'J' selection = chain 'j' } ncs_group { reference = chain 'K' selection = chain 'k' } ncs_group { reference = chain 'L' selection = chain 'l' } ncs_group { reference = chain 'M' selection = chain 'm' } ncs_group { reference = chain 'N' selection = chain 'n' } ncs_group { reference = chain 'O' selection = chain 'o' } ncs_group { reference = chain 'P' selection = chain 'p' } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'R' selection = chain 'r' } ncs_group { reference = chain 'S' selection = chain 's' } ncs_group { reference = chain 'T' selection = chain 't' } 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 2.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 12.350 Check model and map are aligned: 1.180 Set scattering table: 0.710 Process input model: 270.600 Find NCS groups from input model: 6.130 Set up NCS constraints: 1.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 297.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7545 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 0.083 105662 Z= 0.290 Angle : 0.817 21.726 142907 Z= 0.509 Chirality : 0.045 0.791 16238 Planarity : 0.005 0.098 18485 Dihedral : 10.460 116.934 39441 Min Nonbonded Distance : 1.367 Molprobity Statistics. All-atom Clashscore : 50.97 Ramachandran Plot: Outliers : 0.35 % Allowed : 10.82 % Favored : 88.83 % Rotamer: Outliers : 1.03 % Allowed : 2.76 % Favored : 96.21 % Cbeta Deviations : 0.06 % 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: -4.29 (0.06), residues: 13236 helix: -2.56 (0.05), residues: 5641 sheet: -2.44 (0.11), residues: 1888 loop : -3.19 (0.08), residues: 5707 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.003 TRP U 35 HIS 0.017 0.002 HIS V 214 PHE 0.029 0.002 PHE v 174 TYR 0.031 0.002 TYR v 190 ARG 0.032 0.001 ARG l 157 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1961 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1847 time to evaluate : 9.171 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: U 351 MET cc_start: 0.8461 (ptm) cc_final: 0.7850 (ppp) REVERT: U 423 MET cc_start: 0.4462 (mtt) cc_final: 0.4110 (mtt) REVERT: U 675 MET cc_start: 0.8622 (mmm) cc_final: 0.8366 (mmm) REVERT: V 129 ASP cc_start: 0.8676 (t0) cc_final: 0.8373 (m-30) REVERT: V 187 ILE cc_start: 0.7592 (mt) cc_final: 0.7376 (mt) REVERT: V 192 MET cc_start: 0.3876 (mmp) cc_final: 0.3167 (mtt) REVERT: V 309 MET cc_start: 0.8532 (mmm) cc_final: 0.8021 (tpt) REVERT: V 489 MET cc_start: 0.9476 (mmp) cc_final: 0.9212 (ttt) REVERT: W 16 MET cc_start: 0.5175 (mmt) cc_final: 0.4695 (tpp) REVERT: W 54 THR cc_start: 0.8185 (p) cc_final: 0.7931 (t) REVERT: W 193 CYS cc_start: 0.8533 (m) cc_final: 0.7804 (t) REVERT: W 294 LYS cc_start: 0.8125 (ttmm) cc_final: 0.7735 (pttt) REVERT: W 312 MET cc_start: 0.5828 (OUTLIER) cc_final: 0.5545 (mtm) REVERT: W 324 TYR cc_start: 0.7640 (m-10) cc_final: 0.7326 (m-80) REVERT: W 366 MET cc_start: 0.8514 (mtt) cc_final: 0.8304 (mtt) REVERT: W 369 TYR cc_start: 0.8920 (m-80) cc_final: 0.8546 (m-10) REVERT: W 375 MET cc_start: 0.8205 (tpt) cc_final: 0.7499 (tpt) REVERT: X 94 ASP cc_start: 0.8630 (m-30) cc_final: 0.8209 (t70) REVERT: X 155 ARG cc_start: 0.8207 (mmt-90) cc_final: 0.7907 (mtt180) REVERT: X 261 LEU cc_start: 0.8657 (tp) cc_final: 0.8378 (tt) REVERT: X 266 ASP cc_start: 0.8602 (m-30) cc_final: 0.8114 (t70) REVERT: Y 105 MET cc_start: 0.7587 (ptm) cc_final: 0.7242 (ppp) REVERT: Z 16 LEU cc_start: 0.8197 (tt) cc_final: 0.7725 (mt) REVERT: Z 257 MET cc_start: 0.9227 (mmp) cc_final: 0.9012 (mmm) REVERT: a 22 TRP cc_start: 0.6377 (m100) cc_final: 0.6072 (m100) REVERT: a 43 ASP cc_start: 0.8428 (t0) cc_final: 0.7982 (m-30) REVERT: a 87 MET cc_start: 0.6153 (mtp) cc_final: 0.5891 (ptt) REVERT: a 172 TYR cc_start: 0.8566 (t80) cc_final: 0.8145 (t80) REVERT: c 41 MET cc_start: 0.9093 (mmm) cc_final: 0.8534 (mmt) REVERT: c 75 MET cc_start: 0.7052 (OUTLIER) cc_final: 0.6184 (ptm) REVERT: c 274 ASN cc_start: 0.7998 (p0) cc_final: 0.7624 (m110) REVERT: d 42 LYS cc_start: 0.6922 (OUTLIER) cc_final: 0.6634 (tptt) REVERT: d 89 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8476 (pt) REVERT: d 157 ASN cc_start: 0.7232 (t0) cc_final: 0.6861 (p0) REVERT: d 220 ASN cc_start: 0.8274 (t0) cc_final: 0.8027 (m-40) REVERT: f 6 ARG cc_start: 0.7183 (mmt90) cc_final: 0.6875 (tmm160) REVERT: f 58 MET cc_start: 0.4342 (mmm) cc_final: 0.4063 (mmm) REVERT: f 63 LEU cc_start: 0.5896 (OUTLIER) cc_final: 0.5484 (mt) REVERT: f 89 MET cc_start: 0.2132 (pp-130) cc_final: 0.1800 (ppp) REVERT: f 160 ARG cc_start: 0.8575 (tmt170) cc_final: 0.8105 (mmp80) REVERT: f 216 MET cc_start: 0.8515 (tmm) cc_final: 0.8158 (tmm) REVERT: f 385 PHE cc_start: 0.7020 (OUTLIER) cc_final: 0.5968 (t80) REVERT: f 389 LYS cc_start: 0.8244 (mmtt) cc_final: 0.7936 (ttpt) REVERT: f 429 ILE cc_start: 0.7059 (mm) cc_final: 0.6806 (mm) REVERT: f 675 PHE cc_start: 0.8895 (m-10) cc_final: 0.8672 (m-80) REVERT: f 808 ASN cc_start: 0.8334 (OUTLIER) cc_final: 0.7766 (t0) REVERT: A 163 MET cc_start: 0.8772 (mmm) cc_final: 0.8372 (ppp) REVERT: A 169 LYS cc_start: 0.7052 (mtmt) cc_final: 0.6706 (mtpp) REVERT: A 240 VAL cc_start: 0.7955 (t) cc_final: 0.7717 (t) REVERT: A 299 MET cc_start: 0.9326 (tmt) cc_final: 0.9044 (tmm) REVERT: A 357 ILE cc_start: 0.7130 (mt) cc_final: 0.6451 (mt) REVERT: A 394 MET cc_start: 0.6429 (mmm) cc_final: 0.6190 (mmm) REVERT: B 298 ASN cc_start: 0.7130 (OUTLIER) cc_final: 0.6129 (m110) REVERT: C 125 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8825 (tptp) REVERT: D 85 ILE cc_start: 0.8313 (OUTLIER) cc_final: 0.8044 (mp) REVERT: D 127 ASN cc_start: 0.8706 (OUTLIER) cc_final: 0.8464 (p0) REVERT: E 68 LYS cc_start: 0.9511 (mttt) cc_final: 0.9287 (mtpp) REVERT: E 122 MET cc_start: 0.7902 (ptt) cc_final: 0.7457 (ptm) REVERT: E 208 ILE cc_start: 0.4136 (mm) cc_final: 0.2642 (mm) REVERT: E 352 MET cc_start: 0.9133 (mmm) cc_final: 0.8834 (mmm) REVERT: F 72 LYS cc_start: 0.8403 (mmpt) cc_final: 0.8086 (ptmt) REVERT: F 175 MET cc_start: 0.8667 (mtt) cc_final: 0.7829 (tpp) REVERT: F 304 ARG cc_start: 0.7958 (mmp-170) cc_final: 0.7479 (mmm160) REVERT: F 421 MET cc_start: 0.9127 (mmm) cc_final: 0.8687 (tmm) REVERT: G 80 MET cc_start: 0.8379 (mmm) cc_final: 0.8087 (mmm) REVERT: G 138 MET cc_start: 0.9207 (tpt) cc_final: 0.8845 (tpp) REVERT: G 144 ASP cc_start: 0.7523 (t0) cc_final: 0.6840 (t0) REVERT: G 155 ASP cc_start: 0.8094 (m-30) cc_final: 0.7764 (m-30) REVERT: G 209 ASP cc_start: 0.8912 (m-30) cc_final: 0.8311 (t0) REVERT: H 23 GLU cc_start: 0.8940 (mt-10) cc_final: 0.8588 (mt-10) REVERT: H 44 VAL cc_start: 0.8534 (t) cc_final: 0.7910 (t) REVERT: H 64 LYS cc_start: 0.9082 (mmtp) cc_final: 0.8336 (mmmm) REVERT: H 65 VAL cc_start: 0.8746 (t) cc_final: 0.8402 (m) REVERT: H 79 MET cc_start: 0.7699 (ptp) cc_final: 0.6568 (ppp) REVERT: H 156 PHE cc_start: 0.8604 (m-80) cc_final: 0.8126 (m-10) REVERT: I 72 MET cc_start: 0.8278 (mtm) cc_final: 0.7796 (mtt) REVERT: I 155 ASN cc_start: 0.8265 (t0) cc_final: 0.7799 (t0) REVERT: K 71 ASP cc_start: 0.8507 (t70) cc_final: 0.8143 (t70) REVERT: K 107 MET cc_start: 0.7350 (ttm) cc_final: 0.7017 (ttm) REVERT: L 8 ASN cc_start: 0.7259 (t0) cc_final: 0.7041 (t0) REVERT: L 140 MET cc_start: 0.8574 (ptm) cc_final: 0.8322 (ppp) REVERT: M 212 GLU cc_start: 0.8505 (OUTLIER) cc_final: 0.8014 (mp0) REVERT: N 4 MET cc_start: 0.8738 (tpt) cc_final: 0.8122 (ttm) REVERT: N 32 ASP cc_start: 0.8753 (m-30) cc_final: 0.8114 (t0) REVERT: N 39 ASP cc_start: 0.9138 (m-30) cc_final: 0.8846 (p0) REVERT: N 41 ILE cc_start: 0.8957 (mt) cc_final: 0.8756 (pt) REVERT: N 70 LEU cc_start: 0.7996 (mt) cc_final: 0.7404 (mt) REVERT: O 24 MET cc_start: 0.8362 (mmm) cc_final: 0.7329 (mmt) REVERT: O 64 GLU cc_start: 0.9257 (tt0) cc_final: 0.8928 (tm-30) REVERT: O 153 ASN cc_start: 0.9017 (t0) cc_final: 0.8011 (t0) REVERT: P 4 MET cc_start: 0.8694 (mmt) cc_final: 0.8491 (mmm) REVERT: P 12 MET cc_start: 0.8881 (ttm) cc_final: 0.6634 (ttm) REVERT: P 56 LEU cc_start: 0.9183 (tp) cc_final: 0.8656 (tt) REVERT: P 88 MET cc_start: 0.9090 (ttp) cc_final: 0.8847 (tmm) REVERT: P 146 MET cc_start: 0.8881 (mtm) cc_final: 0.8487 (mtm) REVERT: Q 58 GLU cc_start: 0.9532 (mt-10) cc_final: 0.9280 (mt-10) REVERT: Q 68 LYS cc_start: 0.9363 (tmtp) cc_final: 0.9158 (tptp) REVERT: Q 155 ARG cc_start: 0.8998 (mmt180) cc_final: 0.8743 (mmm-85) REVERT: Q 167 LEU cc_start: 0.8433 (mt) cc_final: 0.7914 (mt) REVERT: R 45 MET cc_start: 0.8712 (ttm) cc_final: 0.8494 (ttm) REVERT: R 67 GLU cc_start: 0.8854 (tt0) cc_final: 0.8578 (tm-30) REVERT: R 100 MET cc_start: 0.8030 (mtm) cc_final: 0.7792 (mtm) REVERT: R 102 CYS cc_start: 0.9181 (m) cc_final: 0.8890 (p) REVERT: R 139 MET cc_start: 0.8583 (ttp) cc_final: 0.8339 (ttp) REVERT: S 31 GLU cc_start: 0.8910 (tt0) cc_final: 0.8301 (tm-30) REVERT: S 43 CYS cc_start: 0.9182 (m) cc_final: 0.8962 (p) REVERT: S 172 MET cc_start: 0.9484 (mmm) cc_final: 0.8931 (mmm) REVERT: T 5 MET cc_start: 0.8727 (mmt) cc_final: 0.8442 (mmp) REVERT: T 110 MET cc_start: 0.9171 (mtm) cc_final: 0.8629 (mpp) REVERT: T 126 ASP cc_start: 0.9167 (t0) cc_final: 0.8754 (t0) REVERT: g 70 PHE cc_start: 0.7862 (m-10) cc_final: 0.6899 (m-10) REVERT: g 96 TYR cc_start: 0.9456 (t80) cc_final: 0.8992 (t80) REVERT: h 21 GLN cc_start: 0.9169 (mm-40) cc_final: 0.8933 (tp40) REVERT: h 65 VAL cc_start: 0.8926 (t) cc_final: 0.8713 (t) REVERT: h 166 ASN cc_start: 0.8978 (m110) cc_final: 0.8746 (m-40) REVERT: i 59 VAL cc_start: 0.8124 (m) cc_final: 0.7499 (t) REVERT: i 72 MET cc_start: 0.8795 (mtm) cc_final: 0.8463 (mtp) REVERT: i 135 LEU cc_start: 0.8913 (mt) cc_final: 0.8699 (pp) REVERT: j 30 SER cc_start: 0.8712 (m) cc_final: 0.8484 (t) REVERT: j 173 GLU cc_start: 0.9279 (tt0) cc_final: 0.8971 (tm-30) REVERT: k 20 ARG cc_start: 0.7664 (ptp90) cc_final: 0.7373 (tpt170) REVERT: k 32 LYS cc_start: 0.9120 (tptt) cc_final: 0.8768 (tptp) REVERT: k 78 MET cc_start: 0.8842 (ptp) cc_final: 0.8554 (ptp) REVERT: k 236 GLU cc_start: 0.9386 (tt0) cc_final: 0.8835 (tm-30) REVERT: k 240 ASP cc_start: 0.8631 (m-30) cc_final: 0.8322 (m-30) REVERT: l 23 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8695 (mt-10) REVERT: l 115 LYS cc_start: 0.9150 (tptp) cc_final: 0.8790 (tttp) REVERT: l 180 MET cc_start: 0.8278 (mmm) cc_final: 0.7306 (tpp) REVERT: m 184 MET cc_start: 0.9537 (mmt) cc_final: 0.9132 (mmm) REVERT: n 32 ASP cc_start: 0.8619 (m-30) cc_final: 0.8132 (t0) REVERT: n 39 ASP cc_start: 0.9424 (m-30) cc_final: 0.9078 (p0) REVERT: n 71 ASN cc_start: 0.9160 (t0) cc_final: 0.8934 (t0) REVERT: n 72 GLU cc_start: 0.9074 (mt-10) cc_final: 0.8818 (mm-30) REVERT: n 116 MET cc_start: 0.8436 (mtp) cc_final: 0.7961 (mtm) REVERT: o 64 GLU cc_start: 0.9331 (tt0) cc_final: 0.9036 (tm-30) REVERT: o 98 LEU cc_start: 0.9464 (mt) cc_final: 0.8965 (mt) REVERT: o 127 MET cc_start: 0.8255 (mmm) cc_final: 0.8052 (mtt) REVERT: o 204 CYS cc_start: 0.7463 (m) cc_final: 0.6980 (m) REVERT: p 5 SER cc_start: 0.9334 (m) cc_final: 0.9091 (t) REVERT: p 45 MET cc_start: 0.9256 (mmt) cc_final: 0.8980 (mmt) REVERT: p 75 GLU cc_start: 0.9367 (mt-10) cc_final: 0.8903 (mm-30) REVERT: p 81 GLN cc_start: 0.9033 (mt0) cc_final: 0.8647 (tt0) REVERT: p 90 MET cc_start: 0.9283 (ttm) cc_final: 0.8835 (tpt) REVERT: p 117 PHE cc_start: 0.8518 (p90) cc_final: 0.8265 (p90) REVERT: q 1 MET cc_start: 0.8810 (tpt) cc_final: 0.8505 (tpp) REVERT: q 49 GLU cc_start: 0.7728 (tp30) cc_final: 0.6698 (mt-10) REVERT: q 82 ASN cc_start: 0.9351 (t160) cc_final: 0.8939 (t0) REVERT: q 166 GLU cc_start: 0.7242 (mm-30) cc_final: 0.6456 (mm-30) REVERT: q 167 LEU cc_start: 0.8913 (mt) cc_final: 0.8396 (mt) REVERT: r 63 CYS cc_start: 0.9511 (m) cc_final: 0.9298 (m) REVERT: s 52 ILE cc_start: 0.9563 (tt) cc_final: 0.9042 (tt) REVERT: s 74 MET cc_start: 0.9251 (mtp) cc_final: 0.8891 (mtm) REVERT: s 172 MET cc_start: 0.9722 (mmm) cc_final: 0.9371 (mmm) REVERT: t 110 MET cc_start: 0.8792 (mtm) cc_final: 0.8511 (mpp) REVERT: t 126 ASP cc_start: 0.9186 (t0) cc_final: 0.8820 (t70) REVERT: v 212 ARG cc_start: 0.7222 (OUTLIER) cc_final: 0.6282 (tpt170) outliers start: 114 outliers final: 45 residues processed: 1944 average time/residue: 1.0696 time to fit residues: 3505.4042 Evaluate side-chains 915 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 857 time to evaluate : 9.145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1112 optimal weight: 8.9990 chunk 998 optimal weight: 5.9990 chunk 553 optimal weight: 5.9990 chunk 340 optimal weight: 9.9990 chunk 673 optimal weight: 0.0870 chunk 533 optimal weight: 10.0000 chunk 1032 optimal weight: 1.9990 chunk 399 optimal weight: 6.9990 chunk 627 optimal weight: 9.9990 chunk 768 optimal weight: 3.9990 chunk 1195 optimal weight: 1.9990 overall best weight: 2.8166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 70 HIS ** U 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 207 ASN U 345 ASN U 415 HIS ** U 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 595 ASN ** U 665 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 685 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 697 GLN U 734 GLN U 742 HIS U 743 ASN U 754 HIS ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 768 GLN U 805 ASN ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 235 GLN ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN W 454 ASN X 198 ASN X 292 GLN X 296 ASN X 333 GLN ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 344 HIS Y 363 ASN Z 96 HIS Z 102 HIS Z 104 ASN Z 193 ASN ** a 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 46 GLN a 82 HIS a 86 GLN a 129 GLN ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 258 GLN a 369 HIS ** c 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 128 ASN c 183 HIS ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 116 HIS f 53 GLN f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 611 GLN ** f 614 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 619 HIS f 782 HIS ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 85 GLN A 296 GLN ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 HIS ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 277 HIS C 124 HIS ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 206 HIS ** C 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 332 HIS C 392 GLN ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 187 HIS ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 HIS E 45 ASN E 124 HIS ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 225 HIS F 83 ASN ** F 255 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 315 ASN ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 369 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 123 GLN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 30 HIS ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 100 GLN J 18 GLN J 116 GLN ** J 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 GLN ** K 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 155 HIS ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 152 ASN ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 154 GLN O 66 HIS O 85 GLN O 165 ASN ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN Q 65 GLN ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 101 ASN Q 132 HIS R 38 ASN R 85 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 123 GLN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 95 GLN ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 ASN ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 18 GLN ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 114 GLN k 152 GLN k 155 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 225 ASN l 152 ASN ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 154 GLN o 62 ASN o 66 HIS p 169 GLN q 55 GLN ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN q 101 ASN ** q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 38 ASN ** t 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 90 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7615 moved from start: 0.2706 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 105662 Z= 0.250 Angle : 0.753 12.333 142907 Z= 0.387 Chirality : 0.047 0.333 16238 Planarity : 0.005 0.100 18485 Dihedral : 6.642 89.007 14654 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 21.18 Ramachandran Plot: Outliers : 0.14 % Allowed : 8.83 % Favored : 91.03 % Rotamer: Outliers : 0.24 % Allowed : 3.30 % Favored : 96.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -2.74 (0.07), residues: 13236 helix: -0.92 (0.06), residues: 5765 sheet: -1.67 (0.11), residues: 1908 loop : -2.82 (0.08), residues: 5563 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP U 770 HIS 0.014 0.001 HIS i 240 PHE 0.035 0.002 PHE f 385 TYR 0.038 0.002 TYR j 21 ARG 0.019 0.001 ARG Z 90 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1193 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 1166 time to evaluate : 9.256 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: U 206 MET cc_start: 0.5108 (tpp) cc_final: 0.4876 (tpt) REVERT: U 351 MET cc_start: 0.8347 (ptm) cc_final: 0.7808 (ppp) REVERT: U 556 MET cc_start: 0.4820 (tpp) cc_final: 0.4514 (tpp) REVERT: U 675 MET cc_start: 0.8635 (mmm) cc_final: 0.8306 (mmm) REVERT: V 192 MET cc_start: 0.3973 (mmp) cc_final: 0.3168 (mtt) REVERT: V 304 GLU cc_start: 0.8758 (tt0) cc_final: 0.8432 (tm-30) REVERT: V 309 MET cc_start: 0.8381 (mmm) cc_final: 0.7909 (tpt) REVERT: V 489 MET cc_start: 0.9478 (mmp) cc_final: 0.9201 (ttt) REVERT: W 16 MET cc_start: 0.4949 (mmt) cc_final: 0.3989 (tpp) REVERT: W 28 LEU cc_start: 0.9457 (mm) cc_final: 0.9205 (mt) REVERT: W 193 CYS cc_start: 0.8541 (m) cc_final: 0.7815 (t) REVERT: W 294 LYS cc_start: 0.7982 (ttmm) cc_final: 0.7562 (pttt) REVERT: W 315 MET cc_start: 0.6618 (ptt) cc_final: 0.5485 (ptt) REVERT: W 369 TYR cc_start: 0.8813 (m-80) cc_final: 0.8522 (m-10) REVERT: W 378 MET cc_start: 0.9266 (ptm) cc_final: 0.8842 (ppp) REVERT: W 453 HIS cc_start: 0.9190 (t70) cc_final: 0.8946 (t70) REVERT: X 94 ASP cc_start: 0.8423 (m-30) cc_final: 0.8115 (t70) REVERT: X 236 PHE cc_start: 0.8344 (t80) cc_final: 0.7492 (t80) REVERT: X 254 MET cc_start: 0.8358 (ptm) cc_final: 0.8106 (ptt) REVERT: X 266 ASP cc_start: 0.8514 (m-30) cc_final: 0.8099 (t70) REVERT: Y 104 MET cc_start: 0.5838 (tpp) cc_final: 0.5245 (tpp) REVERT: Y 105 MET cc_start: 0.7401 (ptm) cc_final: 0.7110 (pmm) REVERT: Y 136 HIS cc_start: 0.8476 (m90) cc_final: 0.7610 (t-90) REVERT: Y 199 GLU cc_start: 0.8611 (tm-30) cc_final: 0.8085 (mp0) REVERT: Y 214 MET cc_start: 0.6767 (pmm) cc_final: 0.5990 (mmm) REVERT: Z 16 LEU cc_start: 0.8094 (tt) cc_final: 0.7615 (mp) REVERT: Z 78 MET cc_start: 0.8662 (tpp) cc_final: 0.8142 (tpt) REVERT: Z 112 MET cc_start: 0.8366 (ptm) cc_final: 0.8159 (ptm) REVERT: a 22 TRP cc_start: 0.6238 (m100) cc_final: 0.5930 (m100) REVERT: a 43 ASP cc_start: 0.8256 (t0) cc_final: 0.7885 (m-30) REVERT: a 87 MET cc_start: 0.6254 (mtp) cc_final: 0.5848 (ptt) REVERT: a 89 ASP cc_start: 0.7232 (t0) cc_final: 0.6803 (t0) REVERT: c 51 MET cc_start: 0.8041 (pmm) cc_final: 0.7834 (pmm) REVERT: c 75 MET cc_start: 0.7621 (pmm) cc_final: 0.6684 (ptm) REVERT: d 95 MET cc_start: 0.6924 (tmm) cc_final: 0.6532 (tpt) REVERT: f 6 ARG cc_start: 0.7358 (mmt90) cc_final: 0.7076 (tmm160) REVERT: f 160 ARG cc_start: 0.8625 (tmt170) cc_final: 0.8120 (mmp80) REVERT: f 297 MET cc_start: 0.8510 (tmm) cc_final: 0.7843 (tmm) REVERT: f 321 MET cc_start: 0.7387 (mtt) cc_final: 0.7093 (tpp) REVERT: f 389 LYS cc_start: 0.8262 (mmtt) cc_final: 0.7836 (ttpp) REVERT: f 429 ILE cc_start: 0.6661 (mm) cc_final: 0.6409 (mm) REVERT: f 785 ARG cc_start: 0.1013 (mmp-170) cc_final: 0.0645 (mmp-170) REVERT: A 163 MET cc_start: 0.8550 (mmm) cc_final: 0.8171 (ppp) REVERT: A 164 MET cc_start: 0.7883 (ttm) cc_final: 0.7400 (tpp) REVERT: A 169 LYS cc_start: 0.7014 (mtmt) cc_final: 0.6735 (mtpp) REVERT: A 256 MET cc_start: 0.9293 (mtt) cc_final: 0.8528 (mtp) REVERT: A 277 ILE cc_start: 0.8149 (pt) cc_final: 0.7935 (pt) REVERT: B 48 LYS cc_start: 0.8338 (ptpp) cc_final: 0.7805 (tppt) REVERT: B 305 ILE cc_start: 0.8277 (mt) cc_final: 0.8068 (pt) REVERT: B 329 MET cc_start: 0.7818 (mtm) cc_final: 0.7414 (mpp) REVERT: C 37 ASP cc_start: 0.8923 (t0) cc_final: 0.8705 (p0) REVERT: C 383 PHE cc_start: 0.8548 (m-80) cc_final: 0.7854 (m-80) REVERT: E 68 LYS cc_start: 0.9443 (mttt) cc_final: 0.9230 (mtpp) REVERT: E 108 MET cc_start: 0.9076 (mmp) cc_final: 0.8720 (mmm) REVERT: E 277 MET cc_start: 0.8885 (mmp) cc_final: 0.8484 (mmm) REVERT: E 352 MET cc_start: 0.9083 (mmm) cc_final: 0.8608 (mmm) REVERT: F 168 TYR cc_start: 0.6939 (m-80) cc_final: 0.6461 (m-80) REVERT: F 175 MET cc_start: 0.8331 (mtt) cc_final: 0.7790 (tpp) REVERT: F 304 ARG cc_start: 0.7879 (mmp-170) cc_final: 0.7599 (mmm160) REVERT: F 421 MET cc_start: 0.9255 (mmm) cc_final: 0.8827 (ppp) REVERT: e 4 LYS cc_start: 0.6415 (ptpp) cc_final: 0.5923 (pttt) REVERT: G 32 ILE cc_start: 0.8792 (OUTLIER) cc_final: 0.8381 (mm) REVERT: G 80 MET cc_start: 0.8271 (mmm) cc_final: 0.7660 (mmm) REVERT: G 113 MET cc_start: 0.9004 (mmt) cc_final: 0.8679 (mmm) REVERT: G 125 TYR cc_start: 0.9411 (m-80) cc_final: 0.9111 (m-80) REVERT: G 138 MET cc_start: 0.9290 (tpt) cc_final: 0.8991 (tpp) REVERT: G 209 ASP cc_start: 0.8797 (m-30) cc_final: 0.8190 (t0) REVERT: H 44 VAL cc_start: 0.8974 (t) cc_final: 0.8563 (p) REVERT: H 64 LYS cc_start: 0.8989 (mmtp) cc_final: 0.7973 (mmmm) REVERT: H 79 MET cc_start: 0.7821 (ptp) cc_final: 0.6756 (ppp) REVERT: H 136 ILE cc_start: 0.9638 (mp) cc_final: 0.9281 (mm) REVERT: I 60 PHE cc_start: 0.7619 (t80) cc_final: 0.7268 (t80) REVERT: I 72 MET cc_start: 0.8298 (mtm) cc_final: 0.7954 (mtt) REVERT: I 123 GLN cc_start: 0.8099 (mt0) cc_final: 0.7750 (mp10) REVERT: I 213 ILE cc_start: 0.9538 (mp) cc_final: 0.9313 (tp) REVERT: J 100 ASP cc_start: 0.8666 (t0) cc_final: 0.8259 (t0) REVERT: L 86 ASN cc_start: 0.9504 (t0) cc_final: 0.9251 (t0) REVERT: L 140 MET cc_start: 0.8806 (ptm) cc_final: 0.8579 (ppp) REVERT: L 176 MET cc_start: 0.8917 (ppp) cc_final: 0.8466 (ppp) REVERT: M 50 GLU cc_start: 0.9003 (tt0) cc_final: 0.7980 (tp30) REVERT: M 89 ASP cc_start: 0.9038 (m-30) cc_final: 0.8702 (m-30) REVERT: M 157 SER cc_start: 0.9464 (p) cc_final: 0.9079 (m) REVERT: M 180 GLN cc_start: 0.8917 (mm-40) cc_final: 0.8591 (tm-30) REVERT: M 184 MET cc_start: 0.9184 (mtp) cc_final: 0.8811 (mtp) REVERT: M 209 PHE cc_start: 0.8257 (p90) cc_final: 0.7205 (p90) REVERT: N 4 MET cc_start: 0.8841 (tpt) cc_final: 0.8320 (ttm) REVERT: N 39 ASP cc_start: 0.9022 (m-30) cc_final: 0.8725 (p0) REVERT: N 70 LEU cc_start: 0.7965 (mt) cc_final: 0.7750 (mp) REVERT: N 106 GLN cc_start: 0.8942 (tp40) cc_final: 0.8620 (tp-100) REVERT: N 116 MET cc_start: 0.9026 (mtp) cc_final: 0.8722 (mtp) REVERT: O 24 MET cc_start: 0.8215 (mmm) cc_final: 0.7875 (mmt) REVERT: O 64 GLU cc_start: 0.9150 (tt0) cc_final: 0.8942 (tm-30) REVERT: O 153 ASN cc_start: 0.8472 (t0) cc_final: 0.8219 (t0) REVERT: O 157 GLU cc_start: 0.8377 (mt-10) cc_final: 0.7932 (mt-10) REVERT: P 12 MET cc_start: 0.8553 (ttm) cc_final: 0.8346 (ttm) REVERT: P 50 TYR cc_start: 0.9009 (m-80) cc_final: 0.8394 (m-80) REVERT: P 56 LEU cc_start: 0.9234 (tp) cc_final: 0.8688 (tt) REVERT: P 149 MET cc_start: 0.9134 (mmm) cc_final: 0.8897 (mmm) REVERT: P 158 MET cc_start: 0.6569 (mtp) cc_final: 0.6290 (ttm) REVERT: P 183 MET cc_start: 0.8666 (mmm) cc_final: 0.8360 (mmm) REVERT: Q 23 SER cc_start: 0.7248 (t) cc_final: 0.6868 (p) REVERT: Q 27 GLN cc_start: 0.9334 (tt0) cc_final: 0.8914 (tm-30) REVERT: Q 58 GLU cc_start: 0.9421 (mt-10) cc_final: 0.9095 (mt-10) REVERT: Q 87 ASN cc_start: 0.8735 (m-40) cc_final: 0.8225 (m110) REVERT: R 45 MET cc_start: 0.8813 (ttm) cc_final: 0.8605 (ttm) REVERT: R 67 GLU cc_start: 0.9052 (tt0) cc_final: 0.8825 (tm-30) REVERT: R 100 MET cc_start: 0.8287 (mtm) cc_final: 0.7906 (mtm) REVERT: R 102 CYS cc_start: 0.9168 (m) cc_final: 0.8803 (p) REVERT: S 31 GLU cc_start: 0.8936 (tt0) cc_final: 0.8253 (tm-30) REVERT: S 74 MET cc_start: 0.9098 (mtt) cc_final: 0.8889 (mtm) REVERT: S 172 MET cc_start: 0.9478 (mmm) cc_final: 0.8885 (mmm) REVERT: T 5 MET cc_start: 0.8694 (mmt) cc_final: 0.8389 (mmp) REVERT: T 12 LEU cc_start: 0.9132 (mt) cc_final: 0.8906 (mm) REVERT: T 25 ASP cc_start: 0.8867 (p0) cc_final: 0.8520 (p0) REVERT: T 43 MET cc_start: 0.8570 (ttm) cc_final: 0.7913 (tmm) REVERT: T 110 MET cc_start: 0.9315 (mtm) cc_final: 0.8673 (mpp) REVERT: T 126 ASP cc_start: 0.9406 (t0) cc_final: 0.9057 (t0) REVERT: T 127 MET cc_start: 0.8775 (ttp) cc_final: 0.8565 (ttp) REVERT: g 96 TYR cc_start: 0.9389 (t80) cc_final: 0.9177 (t80) REVERT: h 21 GLN cc_start: 0.9145 (mm-40) cc_final: 0.8808 (tp40) REVERT: h 123 GLN cc_start: 0.9360 (tt0) cc_final: 0.9027 (tt0) REVERT: i 59 VAL cc_start: 0.8135 (m) cc_final: 0.7739 (t) REVERT: i 72 MET cc_start: 0.8752 (mtm) cc_final: 0.8548 (mtp) REVERT: j 15 HIS cc_start: 0.8593 (m90) cc_final: 0.8311 (m90) REVERT: j 20 GLU cc_start: 0.8354 (pt0) cc_final: 0.8005 (pt0) REVERT: j 173 GLU cc_start: 0.9264 (tt0) cc_final: 0.8419 (tm-30) REVERT: j 176 TYR cc_start: 0.5390 (m-10) cc_final: 0.4989 (m-10) REVERT: k 22 PHE cc_start: 0.6290 (m-80) cc_final: 0.5431 (m-80) REVERT: k 32 LYS cc_start: 0.9052 (tptt) cc_final: 0.8731 (tptp) REVERT: k 78 MET cc_start: 0.9094 (ptp) cc_final: 0.8804 (ptp) REVERT: k 149 LYS cc_start: 0.9581 (tppt) cc_final: 0.9207 (tptp) REVERT: k 217 LEU cc_start: 0.9227 (mt) cc_final: 0.8942 (mm) REVERT: l 92 CYS cc_start: 0.9047 (m) cc_final: 0.8800 (m) REVERT: l 115 LYS cc_start: 0.9257 (tptp) cc_final: 0.8933 (tttp) REVERT: l 159 MET cc_start: 0.8553 (mmm) cc_final: 0.7842 (mmm) REVERT: l 180 MET cc_start: 0.8590 (mmm) cc_final: 0.8041 (tpp) REVERT: l 185 ASN cc_start: 0.9055 (t0) cc_final: 0.8814 (t0) REVERT: m 75 MET cc_start: 0.9011 (tpt) cc_final: 0.8811 (tpp) REVERT: m 184 MET cc_start: 0.9641 (mmt) cc_final: 0.9428 (mmm) REVERT: n 32 ASP cc_start: 0.8517 (m-30) cc_final: 0.7953 (t0) REVERT: n 39 ASP cc_start: 0.9422 (m-30) cc_final: 0.9081 (p0) REVERT: n 70 LEU cc_start: 0.9116 (tp) cc_final: 0.8871 (tp) REVERT: n 116 MET cc_start: 0.8762 (mtp) cc_final: 0.8436 (mmm) REVERT: o 22 GLU cc_start: 0.8815 (tm-30) cc_final: 0.8545 (tm-30) REVERT: o 64 GLU cc_start: 0.9407 (tt0) cc_final: 0.9048 (tm-30) REVERT: o 98 LEU cc_start: 0.9544 (mt) cc_final: 0.9027 (mt) REVERT: p 45 MET cc_start: 0.9313 (mmt) cc_final: 0.8925 (mmt) REVERT: p 75 GLU cc_start: 0.9330 (mt-10) cc_final: 0.8993 (tp30) REVERT: p 90 MET cc_start: 0.9284 (ttm) cc_final: 0.8899 (tpt) REVERT: p 117 PHE cc_start: 0.8344 (p90) cc_final: 0.8030 (p90) REVERT: p 183 MET cc_start: 0.7303 (mtt) cc_final: 0.7026 (mtt) REVERT: q 69 MET cc_start: 0.9415 (mmp) cc_final: 0.9182 (mmm) REVERT: q 167 LEU cc_start: 0.8863 (mt) cc_final: 0.8643 (mt) REVERT: r 67 GLU cc_start: 0.8908 (tt0) cc_final: 0.8411 (mm-30) REVERT: r 90 TYR cc_start: 0.9431 (m-80) cc_final: 0.9087 (m-10) REVERT: s 184 GLU cc_start: 0.9109 (tp30) cc_final: 0.8237 (tp30) REVERT: t 147 GLN cc_start: 0.9049 (tp-100) cc_final: 0.8752 (tp-100) outliers start: 27 outliers final: 5 residues processed: 1191 average time/residue: 0.9316 time to fit residues: 1914.5426 Evaluate side-chains 801 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 795 time to evaluate : 9.078 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 664 optimal weight: 5.9990 chunk 371 optimal weight: 10.0000 chunk 995 optimal weight: 5.9990 chunk 814 optimal weight: 8.9990 chunk 329 optimal weight: 9.9990 chunk 1198 optimal weight: 5.9990 chunk 1294 optimal weight: 10.0000 chunk 1067 optimal weight: 0.5980 chunk 1188 optimal weight: 3.9990 chunk 408 optimal weight: 20.0000 chunk 961 optimal weight: 0.9980 overall best weight: 3.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 665 ASN U 718 ASN U 749 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 198 GLN ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 148 HIS X 198 ASN ** X 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 49 ASN ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 72 HIS a 23 HIS a 129 GLN ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS b 137 ASN c 92 GLN ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 164 ASN ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 611 GLN f 614 HIS ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 392 GLN ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 369 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 214 ASN I 20 GLN I 95 GLN ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 GLN ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 114 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 59 HIS ** L 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 82 ASN ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 154 HIS ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 81 GLN q 55 GLN q 65 GLN q 82 ASN q 132 HIS ** r 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 2 GLN t 81 HIS ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7661 moved from start: 0.3407 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 105662 Z= 0.245 Angle : 0.700 11.170 142907 Z= 0.361 Chirality : 0.045 0.283 16238 Planarity : 0.005 0.103 18485 Dihedral : 6.450 88.285 14654 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 19.69 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.74 % Favored : 91.13 % Rotamer: Outliers : 0.14 % Allowed : 3.72 % Favored : 96.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.11 (0.07), residues: 13236 helix: -0.30 (0.07), residues: 5807 sheet: -1.30 (0.12), residues: 1911 loop : -2.64 (0.08), residues: 5518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP X 225 HIS 0.017 0.001 HIS h 189 PHE 0.028 0.002 PHE f 385 TYR 0.059 0.002 TYR Y 211 ARG 0.018 0.001 ARG Y 342 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1018 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 1003 time to evaluate : 11.293 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: U 238 LYS cc_start: 0.8121 (tptt) cc_final: 0.7878 (mttm) REVERT: U 351 MET cc_start: 0.8371 (ptm) cc_final: 0.7848 (ppp) REVERT: U 556 MET cc_start: 0.4976 (tpp) cc_final: 0.4365 (tpp) REVERT: U 675 MET cc_start: 0.8713 (mmm) cc_final: 0.8388 (mmm) REVERT: U 875 PHE cc_start: 0.9173 (p90) cc_final: 0.8839 (m-80) REVERT: V 150 ARG cc_start: 0.7207 (ttp80) cc_final: 0.6833 (mmm160) REVERT: V 176 MET cc_start: 0.9161 (tmm) cc_final: 0.8954 (tmm) REVERT: V 180 ARG cc_start: 0.9166 (mmt180) cc_final: 0.8737 (tpt90) REVERT: V 304 GLU cc_start: 0.8776 (tt0) cc_final: 0.8450 (tm-30) REVERT: V 309 MET cc_start: 0.8370 (mmm) cc_final: 0.8044 (mmm) REVERT: W 16 MET cc_start: 0.3928 (mmt) cc_final: 0.3199 (tpp) REVERT: W 28 LEU cc_start: 0.9528 (mm) cc_final: 0.9264 (mt) REVERT: W 177 MET cc_start: 0.8563 (mtm) cc_final: 0.8160 (mpp) REVERT: W 193 CYS cc_start: 0.8501 (m) cc_final: 0.7812 (t) REVERT: W 294 LYS cc_start: 0.8058 (ttmm) cc_final: 0.7674 (pttt) REVERT: W 312 MET cc_start: 0.4951 (mmp) cc_final: 0.4583 (mmp) REVERT: W 320 LEU cc_start: 0.9246 (mt) cc_final: 0.9018 (mt) REVERT: W 324 TYR cc_start: 0.7872 (m-80) cc_final: 0.7531 (m-10) REVERT: W 369 TYR cc_start: 0.8827 (m-80) cc_final: 0.8576 (m-10) REVERT: W 436 MET cc_start: 0.8768 (tpp) cc_final: 0.8129 (mmm) REVERT: X 94 ASP cc_start: 0.8345 (m-30) cc_final: 0.8082 (t70) REVERT: X 254 MET cc_start: 0.8298 (ptm) cc_final: 0.7961 (ptt) REVERT: X 266 ASP cc_start: 0.8600 (m-30) cc_final: 0.8142 (t70) REVERT: Y 104 MET cc_start: 0.5893 (tpp) cc_final: 0.5460 (tpp) REVERT: Y 214 MET cc_start: 0.7044 (pmm) cc_final: 0.5438 (mmm) REVERT: Z 78 MET cc_start: 0.8757 (tpp) cc_final: 0.8438 (tpt) REVERT: a 22 TRP cc_start: 0.6362 (m100) cc_final: 0.6025 (m100) REVERT: a 43 ASP cc_start: 0.8242 (t0) cc_final: 0.7854 (m-30) REVERT: a 87 MET cc_start: 0.6177 (mtp) cc_final: 0.5671 (ptt) REVERT: a 89 ASP cc_start: 0.7196 (t0) cc_final: 0.6783 (t0) REVERT: a 172 TYR cc_start: 0.8571 (t80) cc_final: 0.8008 (t80) REVERT: c 51 MET cc_start: 0.8139 (pmm) cc_final: 0.7920 (pmm) REVERT: c 54 MET cc_start: 0.8085 (tpt) cc_final: 0.7824 (tpp) REVERT: c 75 MET cc_start: 0.7527 (pmm) cc_final: 0.6783 (ptm) REVERT: c 303 MET cc_start: 0.8896 (mmp) cc_final: 0.8569 (mtp) REVERT: f 6 ARG cc_start: 0.7298 (mmt90) cc_final: 0.6984 (tmm160) REVERT: f 160 ARG cc_start: 0.8538 (tmt170) cc_final: 0.8136 (mmp80) REVERT: f 297 MET cc_start: 0.8452 (tmm) cc_final: 0.7871 (tmm) REVERT: f 389 LYS cc_start: 0.8208 (mmtt) cc_final: 0.7790 (ttpp) REVERT: f 429 ILE cc_start: 0.6612 (mm) cc_final: 0.6311 (mm) REVERT: f 785 ARG cc_start: 0.2086 (mmp-170) cc_final: 0.1666 (mmp-170) REVERT: A 163 MET cc_start: 0.8658 (mmm) cc_final: 0.8146 (ppp) REVERT: A 164 MET cc_start: 0.8325 (ttm) cc_final: 0.7824 (tpp) REVERT: A 271 LEU cc_start: 0.9209 (tp) cc_final: 0.8660 (mm) REVERT: B 48 LYS cc_start: 0.8562 (ptpp) cc_final: 0.7916 (tptt) REVERT: B 78 PHE cc_start: 0.7824 (t80) cc_final: 0.7606 (t80) REVERT: B 305 ILE cc_start: 0.8347 (mt) cc_final: 0.8104 (pt) REVERT: B 329 MET cc_start: 0.7749 (mpp) cc_final: 0.7507 (mpp) REVERT: C 383 PHE cc_start: 0.8632 (m-80) cc_final: 0.7957 (m-80) REVERT: E 108 MET cc_start: 0.9085 (mmp) cc_final: 0.8715 (mmm) REVERT: E 232 MET cc_start: 0.8804 (mmm) cc_final: 0.8501 (mmm) REVERT: E 277 MET cc_start: 0.8857 (mmp) cc_final: 0.8634 (mmm) REVERT: E 352 MET cc_start: 0.8989 (mmm) cc_final: 0.8622 (mmm) REVERT: F 310 MET cc_start: 0.9077 (tmm) cc_final: 0.8755 (tmm) REVERT: F 421 MET cc_start: 0.9199 (mmm) cc_final: 0.8435 (tmm) REVERT: e 40 GLU cc_start: 0.5966 (tp30) cc_final: 0.5604 (pm20) REVERT: G 80 MET cc_start: 0.7904 (mmm) cc_final: 0.7212 (mmm) REVERT: G 113 MET cc_start: 0.8946 (mmt) cc_final: 0.8685 (mmm) REVERT: G 125 TYR cc_start: 0.9260 (m-80) cc_final: 0.9031 (m-80) REVERT: G 138 MET cc_start: 0.9196 (tpt) cc_final: 0.8930 (tpp) REVERT: G 209 ASP cc_start: 0.8820 (m-30) cc_final: 0.8198 (t0) REVERT: H 44 VAL cc_start: 0.9055 (t) cc_final: 0.8622 (p) REVERT: H 79 MET cc_start: 0.7713 (ptp) cc_final: 0.6599 (ppp) REVERT: H 156 PHE cc_start: 0.8463 (m-10) cc_final: 0.8221 (m-10) REVERT: I 60 PHE cc_start: 0.7737 (t80) cc_final: 0.7372 (t80) REVERT: I 116 ASP cc_start: 0.8805 (m-30) cc_final: 0.8579 (m-30) REVERT: I 123 GLN cc_start: 0.8120 (mt0) cc_final: 0.7561 (mt0) REVERT: I 213 ILE cc_start: 0.9583 (mp) cc_final: 0.9364 (tp) REVERT: J 65 LEU cc_start: 0.9003 (mp) cc_final: 0.8720 (mp) REVERT: J 71 MET cc_start: 0.9114 (tpt) cc_final: 0.8768 (tpt) REVERT: J 100 ASP cc_start: 0.8797 (t0) cc_final: 0.8501 (t0) REVERT: K 206 MET cc_start: 0.8065 (ptm) cc_final: 0.7798 (ptm) REVERT: L 86 ASN cc_start: 0.9483 (t0) cc_final: 0.9260 (t0) REVERT: L 103 LEU cc_start: 0.9415 (tp) cc_final: 0.8901 (pt) REVERT: L 140 MET cc_start: 0.8849 (ptm) cc_final: 0.8500 (ppp) REVERT: L 179 PHE cc_start: 0.8797 (m-80) cc_final: 0.8351 (m-10) REVERT: M 50 GLU cc_start: 0.9073 (tt0) cc_final: 0.8011 (tt0) REVERT: M 89 ASP cc_start: 0.8951 (m-30) cc_final: 0.8685 (m-30) REVERT: M 117 MET cc_start: 0.8734 (tpp) cc_final: 0.8515 (tpp) REVERT: M 157 SER cc_start: 0.9437 (p) cc_final: 0.9084 (t) REVERT: M 209 PHE cc_start: 0.8302 (p90) cc_final: 0.7174 (p90) REVERT: N 4 MET cc_start: 0.8936 (tpt) cc_final: 0.8489 (ttm) REVERT: N 39 ASP cc_start: 0.9159 (m-30) cc_final: 0.8902 (p0) REVERT: N 51 ASP cc_start: 0.9332 (m-30) cc_final: 0.9039 (p0) REVERT: N 116 MET cc_start: 0.9054 (mtp) cc_final: 0.8686 (mtp) REVERT: N 120 MET cc_start: 0.9180 (ttp) cc_final: 0.8938 (ttp) REVERT: O 22 GLU cc_start: 0.8340 (pp20) cc_final: 0.8089 (pp20) REVERT: O 24 MET cc_start: 0.8345 (mmm) cc_final: 0.7940 (mmt) REVERT: O 64 GLU cc_start: 0.9146 (tt0) cc_final: 0.8778 (tm-30) REVERT: O 84 LYS cc_start: 0.9453 (ttmt) cc_final: 0.9223 (ttmm) REVERT: O 153 ASN cc_start: 0.8448 (t0) cc_final: 0.8126 (t0) REVERT: O 157 GLU cc_start: 0.8300 (mt-10) cc_final: 0.7792 (mt-10) REVERT: P 12 MET cc_start: 0.8959 (ttm) cc_final: 0.8713 (tmm) REVERT: P 50 TYR cc_start: 0.9123 (m-80) cc_final: 0.8530 (m-80) REVERT: P 56 LEU cc_start: 0.9289 (tp) cc_final: 0.8722 (tt) REVERT: P 146 MET cc_start: 0.8931 (mtp) cc_final: 0.8614 (ttp) REVERT: P 149 MET cc_start: 0.9257 (mmm) cc_final: 0.9005 (mmm) REVERT: P 158 MET cc_start: 0.6940 (mtp) cc_final: 0.6505 (ttm) REVERT: Q 23 SER cc_start: 0.7453 (t) cc_final: 0.7072 (p) REVERT: Q 27 GLN cc_start: 0.9361 (tt0) cc_final: 0.8778 (tm-30) REVERT: Q 58 GLU cc_start: 0.9446 (mt-10) cc_final: 0.9138 (mt-10) REVERT: Q 69 MET cc_start: 0.9168 (tpp) cc_final: 0.8913 (tpp) REVERT: Q 87 ASN cc_start: 0.8748 (m-40) cc_final: 0.8209 (m110) REVERT: R 4 LEU cc_start: 0.9287 (pp) cc_final: 0.8982 (tt) REVERT: R 45 MET cc_start: 0.8899 (ttm) cc_final: 0.8596 (ttp) REVERT: R 102 CYS cc_start: 0.9124 (m) cc_final: 0.8612 (p) REVERT: S 31 GLU cc_start: 0.8964 (tt0) cc_final: 0.8198 (tm-30) REVERT: S 172 MET cc_start: 0.9458 (mmm) cc_final: 0.8826 (mmm) REVERT: T 5 MET cc_start: 0.8703 (mmt) cc_final: 0.8379 (mmp) REVERT: T 96 MET cc_start: 0.9500 (mmt) cc_final: 0.9184 (mmm) REVERT: T 110 MET cc_start: 0.9292 (mtm) cc_final: 0.8822 (mpp) REVERT: T 126 ASP cc_start: 0.9412 (t0) cc_final: 0.8769 (t70) REVERT: T 127 MET cc_start: 0.8915 (ttp) cc_final: 0.7740 (ttp) REVERT: T 214 MET cc_start: 0.9249 (mpp) cc_final: 0.8948 (mpp) REVERT: g 83 MET cc_start: 0.8211 (mpp) cc_final: 0.7611 (mpp) REVERT: h 21 GLN cc_start: 0.9262 (mm-40) cc_final: 0.8956 (tp40) REVERT: h 123 GLN cc_start: 0.9290 (tt0) cc_final: 0.8959 (tt0) REVERT: h 208 ILE cc_start: 0.9604 (pt) cc_final: 0.9197 (mp) REVERT: i 60 PHE cc_start: 0.8734 (t80) cc_final: 0.8396 (t80) REVERT: i 72 MET cc_start: 0.8860 (mtm) cc_final: 0.8421 (mtp) REVERT: j 15 HIS cc_start: 0.8611 (m90) cc_final: 0.8345 (m90) REVERT: k 78 MET cc_start: 0.9149 (ptp) cc_final: 0.8944 (ptt) REVERT: k 149 LYS cc_start: 0.9562 (tppt) cc_final: 0.9201 (tptp) REVERT: k 162 PHE cc_start: 0.7450 (p90) cc_final: 0.7229 (p90) REVERT: k 189 MET cc_start: 0.8572 (mmm) cc_final: 0.8218 (mmm) REVERT: k 217 LEU cc_start: 0.9321 (mt) cc_final: 0.9104 (mm) REVERT: l 180 MET cc_start: 0.8718 (mmm) cc_final: 0.8257 (tpp) REVERT: l 185 ASN cc_start: 0.9108 (t0) cc_final: 0.8859 (t0) REVERT: m 184 MET cc_start: 0.9664 (mmt) cc_final: 0.9408 (mmm) REVERT: n 32 ASP cc_start: 0.8531 (m-30) cc_final: 0.7941 (t0) REVERT: n 39 ASP cc_start: 0.9376 (m-30) cc_final: 0.9093 (p0) REVERT: n 116 MET cc_start: 0.8877 (mtp) cc_final: 0.8580 (mmm) REVERT: o 22 GLU cc_start: 0.8781 (tm-30) cc_final: 0.8551 (tm-30) REVERT: o 64 GLU cc_start: 0.9432 (tt0) cc_final: 0.9119 (tm-30) REVERT: o 84 LYS cc_start: 0.9300 (ttmt) cc_final: 0.9090 (ttmm) REVERT: p 5 SER cc_start: 0.9462 (m) cc_final: 0.9135 (p) REVERT: p 12 MET cc_start: 0.8738 (ttp) cc_final: 0.8287 (ttp) REVERT: p 45 MET cc_start: 0.9323 (mmt) cc_final: 0.8967 (mmt) REVERT: p 75 GLU cc_start: 0.9355 (mt-10) cc_final: 0.9154 (tp30) REVERT: p 90 MET cc_start: 0.9293 (ttm) cc_final: 0.8838 (tpt) REVERT: p 117 PHE cc_start: 0.8344 (p90) cc_final: 0.8111 (p90) REVERT: p 183 MET cc_start: 0.7390 (mtt) cc_final: 0.7135 (mtt) REVERT: q 37 LYS cc_start: 0.9052 (tttp) cc_final: 0.8737 (tmtt) REVERT: q 40 GLU cc_start: 0.8250 (pm20) cc_final: 0.7648 (pm20) REVERT: q 69 MET cc_start: 0.9428 (mmp) cc_final: 0.9223 (mmm) REVERT: r 67 GLU cc_start: 0.8890 (tt0) cc_final: 0.8242 (tt0) REVERT: s 172 MET cc_start: 0.9489 (mmm) cc_final: 0.9131 (mmm) REVERT: s 184 GLU cc_start: 0.9158 (tp30) cc_final: 0.8361 (tp30) REVERT: t 43 MET cc_start: 0.8123 (ttm) cc_final: 0.7917 (ttt) REVERT: t 64 LYS cc_start: 0.9632 (tttt) cc_final: 0.9331 (tttt) REVERT: t 127 MET cc_start: 0.8756 (tmm) cc_final: 0.8474 (ttp) REVERT: t 147 GLN cc_start: 0.9120 (tp-100) cc_final: 0.8839 (tp-100) REVERT: v 213 ILE cc_start: 0.1170 (OUTLIER) cc_final: 0.0859 (tt) outliers start: 15 outliers final: 6 residues processed: 1018 average time/residue: 0.9462 time to fit residues: 1681.4787 Evaluate side-chains 751 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 744 time to evaluate : 9.257 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1183 optimal weight: 0.9980 chunk 900 optimal weight: 5.9990 chunk 621 optimal weight: 8.9990 chunk 132 optimal weight: 5.9990 chunk 571 optimal weight: 9.9990 chunk 804 optimal weight: 0.8980 chunk 1202 optimal weight: 1.9990 chunk 1273 optimal weight: 0.7980 chunk 628 optimal weight: 6.9990 chunk 1139 optimal weight: 10.0000 chunk 343 optimal weight: 6.9990 overall best weight: 2.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 318 GLN ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 361 HIS W 380 GLN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 148 HIS X 198 ASN ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 406 ASN ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 76 HIS ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 164 ASN ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 60 GLN ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 611 GLN ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 304 ASN ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 392 GLN D 57 GLN D 257 ASN ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 321 GLN ** F 369 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 100 ASN G 123 GLN H 21 GLN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 GLN J 200 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 190 HIS ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 188 GLN ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 92 GLN g 238 HIS h 102 GLN h 189 HIS ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 81 GLN q 82 ASN ** r 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7652 moved from start: 0.3866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 105662 Z= 0.192 Angle : 0.657 10.717 142907 Z= 0.336 Chirality : 0.044 0.315 16238 Planarity : 0.005 0.104 18485 Dihedral : 6.258 85.014 14654 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 17.01 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.22 % Favored : 91.69 % Rotamer: Outliers : 0.14 % Allowed : 3.63 % Favored : 96.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.74 (0.07), residues: 13236 helix: 0.04 (0.07), residues: 5800 sheet: -1.07 (0.12), residues: 1895 loop : -2.51 (0.08), residues: 5541 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP k 100 HIS 0.014 0.001 HIS h 189 PHE 0.037 0.002 PHE b 86 TYR 0.034 0.002 TYR J 21 ARG 0.014 0.000 ARG V 349 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1010 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 995 time to evaluate : 10.676 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: U 351 MET cc_start: 0.8335 (ptm) cc_final: 0.7880 (ppp) REVERT: U 556 MET cc_start: 0.5229 (tpp) cc_final: 0.4688 (tpp) REVERT: U 675 MET cc_start: 0.8735 (mmm) cc_final: 0.8413 (mmm) REVERT: U 875 PHE cc_start: 0.9189 (p90) cc_final: 0.8873 (m-80) REVERT: V 150 ARG cc_start: 0.7209 (ttp80) cc_final: 0.6744 (mmm160) REVERT: V 176 MET cc_start: 0.9110 (tmm) cc_final: 0.8899 (tmm) REVERT: V 180 ARG cc_start: 0.9217 (mmt180) cc_final: 0.8764 (tpt90) REVERT: V 304 GLU cc_start: 0.8841 (tt0) cc_final: 0.8530 (tm-30) REVERT: V 309 MET cc_start: 0.8390 (mmm) cc_final: 0.8051 (tpt) REVERT: W 16 MET cc_start: 0.4523 (mmt) cc_final: 0.3821 (tpp) REVERT: W 28 LEU cc_start: 0.9518 (mm) cc_final: 0.9269 (mt) REVERT: W 177 MET cc_start: 0.8699 (mtm) cc_final: 0.8361 (mpp) REVERT: W 201 ARG cc_start: 0.9710 (tpp-160) cc_final: 0.9362 (mmm160) REVERT: W 294 LYS cc_start: 0.8082 (ttmm) cc_final: 0.7663 (pttm) REVERT: W 312 MET cc_start: 0.6124 (mmp) cc_final: 0.5776 (mmp) REVERT: W 315 MET cc_start: 0.5302 (ptt) cc_final: 0.5056 (ptt) REVERT: W 320 LEU cc_start: 0.9265 (mt) cc_final: 0.9016 (mt) REVERT: W 324 TYR cc_start: 0.7762 (m-80) cc_final: 0.7316 (m-10) REVERT: W 436 MET cc_start: 0.8786 (tpp) cc_final: 0.8573 (mmm) REVERT: W 453 HIS cc_start: 0.9261 (t70) cc_final: 0.9021 (t70) REVERT: X 99 MET cc_start: 0.3969 (mmt) cc_final: 0.3619 (mmt) REVERT: X 151 SER cc_start: 0.8390 (t) cc_final: 0.8183 (t) REVERT: X 160 MET cc_start: 0.2258 (ttt) cc_final: 0.1763 (mmt) REVERT: X 212 MET cc_start: 0.8001 (mmm) cc_final: 0.7729 (mmm) REVERT: X 254 MET cc_start: 0.8258 (ptm) cc_final: 0.7914 (ptt) REVERT: X 266 ASP cc_start: 0.8582 (m-30) cc_final: 0.8139 (t70) REVERT: Y 214 MET cc_start: 0.7756 (pmm) cc_final: 0.6815 (mmm) REVERT: Z 78 MET cc_start: 0.8773 (tpp) cc_final: 0.8529 (tpt) REVERT: a 22 TRP cc_start: 0.6284 (m100) cc_final: 0.5965 (m100) REVERT: a 43 ASP cc_start: 0.8264 (t0) cc_final: 0.7878 (m-30) REVERT: a 87 MET cc_start: 0.6052 (mtp) cc_final: 0.5424 (ptt) REVERT: a 89 ASP cc_start: 0.7223 (t0) cc_final: 0.6828 (t0) REVERT: a 172 TYR cc_start: 0.8628 (t80) cc_final: 0.8072 (t80) REVERT: a 366 LEU cc_start: 0.9173 (mm) cc_final: 0.8961 (mm) REVERT: c 54 MET cc_start: 0.8236 (tpt) cc_final: 0.7939 (tpp) REVERT: c 75 MET cc_start: 0.7456 (pmm) cc_final: 0.6709 (ptm) REVERT: d 255 MET cc_start: 0.7822 (mpp) cc_final: 0.7296 (mpp) REVERT: f 6 ARG cc_start: 0.7643 (mmt90) cc_final: 0.7231 (tmm160) REVERT: f 160 ARG cc_start: 0.8509 (tmt170) cc_final: 0.8124 (mmp80) REVERT: f 209 MET cc_start: 0.6604 (ptt) cc_final: 0.6321 (ptm) REVERT: f 297 MET cc_start: 0.8534 (tmm) cc_final: 0.8025 (tmm) REVERT: f 389 LYS cc_start: 0.8008 (mmtt) cc_final: 0.7573 (ttpt) REVERT: f 429 ILE cc_start: 0.6356 (mm) cc_final: 0.6025 (mm) REVERT: f 675 PHE cc_start: 0.9125 (m-10) cc_final: 0.8749 (m-80) REVERT: A 163 MET cc_start: 0.8635 (mmm) cc_final: 0.8064 (ppp) REVERT: A 164 MET cc_start: 0.8481 (ttm) cc_final: 0.7586 (tpp) REVERT: A 294 GLU cc_start: 0.9207 (mm-30) cc_final: 0.8959 (mm-30) REVERT: B 48 LYS cc_start: 0.8591 (ptpp) cc_final: 0.8077 (tptt) REVERT: B 85 MET cc_start: 0.0399 (mtt) cc_final: -0.0993 (ptt) REVERT: B 305 ILE cc_start: 0.8296 (mt) cc_final: 0.8070 (pt) REVERT: B 329 MET cc_start: 0.7874 (mpp) cc_final: 0.7593 (mpp) REVERT: B 357 ASP cc_start: 0.7390 (p0) cc_final: 0.7047 (m-30) REVERT: C 37 ASP cc_start: 0.8980 (t0) cc_final: 0.8613 (p0) REVERT: C 383 PHE cc_start: 0.8558 (m-80) cc_final: 0.7854 (m-80) REVERT: D 204 MET cc_start: 0.7846 (tpp) cc_final: 0.7481 (tpt) REVERT: D 246 MET cc_start: 0.9558 (tmm) cc_final: 0.9152 (tmm) REVERT: E 232 MET cc_start: 0.8861 (mmm) cc_final: 0.8531 (mmm) REVERT: E 277 MET cc_start: 0.8870 (mmp) cc_final: 0.8598 (mmm) REVERT: E 352 MET cc_start: 0.8928 (mmm) cc_final: 0.8727 (mmp) REVERT: F 251 LEU cc_start: 0.8278 (tp) cc_final: 0.7795 (tp) REVERT: F 310 MET cc_start: 0.9076 (tmm) cc_final: 0.8853 (tmm) REVERT: F 421 MET cc_start: 0.9200 (mmm) cc_final: 0.8412 (tmm) REVERT: e 1 MET cc_start: 0.4149 (mtp) cc_final: 0.3665 (mtp) REVERT: G 125 TYR cc_start: 0.9288 (m-80) cc_final: 0.9033 (m-80) REVERT: G 138 MET cc_start: 0.9232 (tpt) cc_final: 0.8854 (tpp) REVERT: G 209 ASP cc_start: 0.8812 (m-30) cc_final: 0.8228 (t0) REVERT: H 44 VAL cc_start: 0.9084 (t) cc_final: 0.8430 (p) REVERT: H 79 MET cc_start: 0.7681 (ptp) cc_final: 0.6556 (ppp) REVERT: H 136 ILE cc_start: 0.9634 (mp) cc_final: 0.9278 (mm) REVERT: I 60 PHE cc_start: 0.7646 (t80) cc_final: 0.7290 (t80) REVERT: I 116 ASP cc_start: 0.8758 (m-30) cc_final: 0.8525 (m-30) REVERT: I 174 MET cc_start: 0.9223 (ttp) cc_final: 0.8935 (ttp) REVERT: I 213 ILE cc_start: 0.9541 (mp) cc_final: 0.9328 (tp) REVERT: J 65 LEU cc_start: 0.9017 (mp) cc_final: 0.8768 (mp) REVERT: J 71 MET cc_start: 0.9151 (tpt) cc_final: 0.8856 (tpt) REVERT: J 100 ASP cc_start: 0.8534 (t0) cc_final: 0.8150 (t0) REVERT: K 228 MET cc_start: 0.7842 (mmp) cc_final: 0.7600 (mmm) REVERT: L 86 ASN cc_start: 0.9473 (t0) cc_final: 0.9242 (t0) REVERT: L 103 LEU cc_start: 0.9372 (tp) cc_final: 0.8871 (pt) REVERT: L 140 MET cc_start: 0.8909 (ptm) cc_final: 0.8609 (ppp) REVERT: L 179 PHE cc_start: 0.8794 (m-80) cc_final: 0.8198 (m-80) REVERT: M 50 GLU cc_start: 0.9095 (tt0) cc_final: 0.8018 (tt0) REVERT: M 89 ASP cc_start: 0.8976 (m-30) cc_final: 0.8626 (m-30) REVERT: M 209 PHE cc_start: 0.8411 (p90) cc_final: 0.7227 (p90) REVERT: N 4 MET cc_start: 0.8893 (tpt) cc_final: 0.8511 (ttm) REVERT: N 39 ASP cc_start: 0.9162 (m-30) cc_final: 0.8953 (p0) REVERT: N 116 MET cc_start: 0.9021 (mtp) cc_final: 0.8695 (mtp) REVERT: N 120 MET cc_start: 0.9145 (ttp) cc_final: 0.8650 (ttp) REVERT: O 24 MET cc_start: 0.8257 (mmm) cc_final: 0.7884 (mmt) REVERT: O 64 GLU cc_start: 0.9114 (tt0) cc_final: 0.8771 (tm-30) REVERT: O 84 LYS cc_start: 0.9450 (ttmt) cc_final: 0.9152 (ttmm) REVERT: O 153 ASN cc_start: 0.8499 (t0) cc_final: 0.8113 (t0) REVERT: O 157 GLU cc_start: 0.8391 (mt-10) cc_final: 0.7854 (mt-10) REVERT: P 4 MET cc_start: 0.9549 (mmm) cc_final: 0.9344 (tpp) REVERT: P 12 MET cc_start: 0.8504 (ttm) cc_final: 0.8221 (tmm) REVERT: P 50 TYR cc_start: 0.9141 (m-80) cc_final: 0.8606 (m-80) REVERT: P 56 LEU cc_start: 0.9206 (tp) cc_final: 0.8577 (tt) REVERT: P 146 MET cc_start: 0.8950 (mtp) cc_final: 0.8404 (mtp) REVERT: P 158 MET cc_start: 0.6940 (mtp) cc_final: 0.6550 (ttm) REVERT: P 171 MET cc_start: 0.9203 (mmp) cc_final: 0.8967 (mmp) REVERT: Q 2 GLU cc_start: 0.8931 (mp0) cc_final: 0.8715 (mp0) REVERT: Q 23 SER cc_start: 0.7479 (t) cc_final: 0.6984 (p) REVERT: Q 27 GLN cc_start: 0.9293 (tt0) cc_final: 0.8809 (tm-30) REVERT: Q 69 MET cc_start: 0.9177 (tpp) cc_final: 0.8969 (tpp) REVERT: Q 164 LEU cc_start: 0.8809 (mt) cc_final: 0.8514 (mt) REVERT: R 4 LEU cc_start: 0.9235 (pp) cc_final: 0.8891 (tt) REVERT: R 100 MET cc_start: 0.8573 (mtm) cc_final: 0.8207 (mtm) REVERT: R 102 CYS cc_start: 0.9185 (m) cc_final: 0.8809 (p) REVERT: S 31 GLU cc_start: 0.8902 (tt0) cc_final: 0.8162 (tm-30) REVERT: S 172 MET cc_start: 0.9441 (mmm) cc_final: 0.8871 (mmm) REVERT: T 5 MET cc_start: 0.8795 (mmt) cc_final: 0.8467 (mmp) REVERT: T 43 MET cc_start: 0.8680 (tpp) cc_final: 0.8130 (tpt) REVERT: T 64 LYS cc_start: 0.9316 (tttt) cc_final: 0.8989 (tppt) REVERT: T 96 MET cc_start: 0.9513 (mmt) cc_final: 0.9084 (mmm) REVERT: T 110 MET cc_start: 0.9326 (mtm) cc_final: 0.8845 (mpp) REVERT: T 126 ASP cc_start: 0.9347 (t0) cc_final: 0.8622 (t70) REVERT: T 127 MET cc_start: 0.8915 (ttp) cc_final: 0.7589 (ttp) REVERT: T 214 MET cc_start: 0.9201 (mpp) cc_final: 0.8947 (mpp) REVERT: g 80 MET cc_start: 0.8911 (mmp) cc_final: 0.7608 (mmm) REVERT: h 21 GLN cc_start: 0.9289 (mm-40) cc_final: 0.8908 (tp40) REVERT: h 219 ARG cc_start: 0.8515 (ttp80) cc_final: 0.8222 (ttp80) REVERT: i 72 MET cc_start: 0.8991 (mtm) cc_final: 0.8526 (mtp) REVERT: j 15 HIS cc_start: 0.8653 (m90) cc_final: 0.8329 (m90) REVERT: j 173 GLU cc_start: 0.8600 (tm-30) cc_final: 0.8384 (mm-30) REVERT: j 176 TYR cc_start: 0.5629 (m-10) cc_final: 0.4981 (m-10) REVERT: k 149 LYS cc_start: 0.9565 (tppt) cc_final: 0.9221 (tptp) REVERT: k 206 MET cc_start: 0.8031 (ptt) cc_final: 0.7451 (ptt) REVERT: k 215 ILE cc_start: 0.9442 (pt) cc_final: 0.8850 (mm) REVERT: l 92 CYS cc_start: 0.9004 (m) cc_final: 0.8769 (m) REVERT: l 180 MET cc_start: 0.8889 (mmm) cc_final: 0.8008 (tpp) REVERT: l 185 ASN cc_start: 0.9078 (t0) cc_final: 0.8808 (t0) REVERT: m 184 MET cc_start: 0.9658 (mmt) cc_final: 0.9059 (mmm) REVERT: n 32 ASP cc_start: 0.8485 (m-30) cc_final: 0.7878 (t0) REVERT: n 39 ASP cc_start: 0.9358 (m-30) cc_final: 0.9106 (p0) REVERT: n 116 MET cc_start: 0.8900 (mtp) cc_final: 0.8558 (mmm) REVERT: o 22 GLU cc_start: 0.8811 (tm-30) cc_final: 0.8582 (tm-30) REVERT: o 64 GLU cc_start: 0.9440 (tt0) cc_final: 0.9127 (tm-30) REVERT: o 82 MET cc_start: 0.9331 (mtm) cc_final: 0.8867 (mtm) REVERT: p 5 SER cc_start: 0.9471 (m) cc_final: 0.9161 (p) REVERT: p 45 MET cc_start: 0.9295 (mmt) cc_final: 0.8929 (mmt) REVERT: p 75 GLU cc_start: 0.9346 (mt-10) cc_final: 0.9136 (tp30) REVERT: p 90 MET cc_start: 0.9299 (ttm) cc_final: 0.8920 (tpt) REVERT: p 183 MET cc_start: 0.7371 (mtt) cc_final: 0.7086 (mtt) REVERT: q 49 GLU cc_start: 0.7443 (tp30) cc_final: 0.6996 (tp30) REVERT: q 82 ASN cc_start: 0.8855 (t0) cc_final: 0.8642 (t0) REVERT: q 167 LEU cc_start: 0.9248 (tt) cc_final: 0.8874 (tt) REVERT: r 67 GLU cc_start: 0.8807 (tt0) cc_final: 0.8174 (tt0) REVERT: r 90 TYR cc_start: 0.9475 (m-80) cc_final: 0.8643 (m-10) REVERT: s 184 GLU cc_start: 0.9082 (tp30) cc_final: 0.8421 (tp30) REVERT: t 64 LYS cc_start: 0.9576 (tttt) cc_final: 0.9193 (tttt) REVERT: t 147 GLN cc_start: 0.9123 (tp-100) cc_final: 0.8820 (tp40) outliers start: 15 outliers final: 6 residues processed: 1010 average time/residue: 0.9202 time to fit residues: 1615.2681 Evaluate side-chains 755 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 749 time to evaluate : 9.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1060 optimal weight: 7.9990 chunk 722 optimal weight: 5.9990 chunk 18 optimal weight: 9.9990 chunk 947 optimal weight: 20.0000 chunk 525 optimal weight: 3.9990 chunk 1086 optimal weight: 6.9990 chunk 879 optimal weight: 9.9990 chunk 1 optimal weight: 5.9990 chunk 650 optimal weight: 5.9990 chunk 1142 optimal weight: 10.0000 chunk 321 optimal weight: 9.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 596 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 177 ASN ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 242 HIS V 487 HIS ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 380 GLN X 148 HIS ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** a 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 370 GLN ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 199 HIS ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 387 GLN f 611 GLN f 752 HIS ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN B 257 GLN B 277 HIS ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 57 GLN ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 390 ASN ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 367 GLN ** F 369 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 123 GLN J 146 GLN K 98 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 188 GLN ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 95 GLN i 53 HIS ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 101 ASN ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7739 moved from start: 0.4310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 105662 Z= 0.316 Angle : 0.736 10.859 142907 Z= 0.378 Chirality : 0.045 0.294 16238 Planarity : 0.005 0.104 18485 Dihedral : 6.407 85.202 14654 Min Nonbonded Distance : 1.867 Molprobity Statistics. All-atom Clashscore : 20.37 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.44 % Favored : 90.44 % Rotamer: Outliers : 0.08 % Allowed : 3.00 % Favored : 96.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.07), residues: 13236 helix: 0.05 (0.07), residues: 5911 sheet: -0.88 (0.12), residues: 1885 loop : -2.55 (0.08), residues: 5440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP f 557 HIS 0.011 0.001 HIS f 876 PHE 0.031 0.002 PHE q 56 TYR 0.025 0.002 TYR U 179 ARG 0.010 0.001 ARG f 785 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 887 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 878 time to evaluate : 9.229 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: U 351 MET cc_start: 0.8424 (ptm) cc_final: 0.8110 (ppp) REVERT: U 556 MET cc_start: 0.4768 (tpp) cc_final: 0.4307 (tpp) REVERT: U 675 MET cc_start: 0.8564 (mmm) cc_final: 0.8353 (mtp) REVERT: U 875 PHE cc_start: 0.9192 (p90) cc_final: 0.8811 (m-80) REVERT: V 150 ARG cc_start: 0.7113 (ttp80) cc_final: 0.6592 (mmm160) REVERT: V 176 MET cc_start: 0.9150 (tmm) cc_final: 0.8896 (tmm) REVERT: V 180 ARG cc_start: 0.9269 (mmt180) cc_final: 0.8712 (tpt170) REVERT: V 309 MET cc_start: 0.8395 (mmm) cc_final: 0.8102 (tpt) REVERT: W 16 MET cc_start: 0.4566 (mmt) cc_final: 0.3868 (tpp) REVERT: W 28 LEU cc_start: 0.9556 (mm) cc_final: 0.9308 (mt) REVERT: W 104 MET cc_start: 0.8693 (ptp) cc_final: 0.8423 (ppp) REVERT: W 193 CYS cc_start: 0.8314 (m) cc_final: 0.7706 (t) REVERT: W 294 LYS cc_start: 0.8268 (ttmm) cc_final: 0.7845 (pttm) REVERT: W 312 MET cc_start: 0.5982 (mmp) cc_final: 0.5478 (mmp) REVERT: W 320 LEU cc_start: 0.9273 (mt) cc_final: 0.9062 (mt) REVERT: W 324 TYR cc_start: 0.7916 (m-80) cc_final: 0.7333 (m-10) REVERT: W 369 TYR cc_start: 0.8904 (m-80) cc_final: 0.8656 (m-10) REVERT: W 378 MET cc_start: 0.9091 (ppp) cc_final: 0.8812 (ppp) REVERT: W 436 MET cc_start: 0.8924 (tpp) cc_final: 0.8517 (mmm) REVERT: W 451 MET cc_start: 0.9034 (ppp) cc_final: 0.8829 (mmp) REVERT: W 453 HIS cc_start: 0.9279 (t70) cc_final: 0.8983 (t70) REVERT: X 99 MET cc_start: 0.4010 (mmt) cc_final: 0.3625 (mmt) REVERT: X 160 MET cc_start: 0.2037 (ttt) cc_final: 0.1551 (mmt) REVERT: X 254 MET cc_start: 0.8246 (ptm) cc_final: 0.7916 (ptt) REVERT: X 266 ASP cc_start: 0.8626 (m-30) cc_final: 0.8053 (t70) REVERT: Y 214 MET cc_start: 0.7716 (pmm) cc_final: 0.6668 (mmm) REVERT: Z 78 MET cc_start: 0.8777 (tpp) cc_final: 0.8501 (tpt) REVERT: Z 112 MET cc_start: 0.8545 (ptm) cc_final: 0.8343 (ptm) REVERT: a 22 TRP cc_start: 0.6226 (m100) cc_final: 0.5919 (m100) REVERT: a 43 ASP cc_start: 0.8263 (t0) cc_final: 0.7863 (m-30) REVERT: a 87 MET cc_start: 0.5929 (mtp) cc_final: 0.5275 (ptt) REVERT: a 89 ASP cc_start: 0.7322 (t0) cc_final: 0.6928 (t0) REVERT: a 172 TYR cc_start: 0.8588 (t80) cc_final: 0.8106 (t80) REVERT: a 366 LEU cc_start: 0.9281 (mm) cc_final: 0.9045 (mm) REVERT: c 51 MET cc_start: 0.8296 (pmm) cc_final: 0.7967 (pmm) REVERT: c 54 MET cc_start: 0.8663 (tpt) cc_final: 0.8270 (tpp) REVERT: c 75 MET cc_start: 0.7475 (pmm) cc_final: 0.6945 (ttp) REVERT: c 248 MET cc_start: 0.8390 (mmm) cc_final: 0.8166 (mmp) REVERT: f 6 ARG cc_start: 0.7514 (mmt90) cc_final: 0.7128 (tmm160) REVERT: f 160 ARG cc_start: 0.8566 (tmt170) cc_final: 0.7936 (mmp80) REVERT: f 209 MET cc_start: 0.6261 (ptt) cc_final: 0.5960 (ptm) REVERT: f 294 MET cc_start: 0.6074 (ppp) cc_final: 0.5660 (ppp) REVERT: f 389 LYS cc_start: 0.8074 (mmtt) cc_final: 0.7755 (ttpp) REVERT: f 429 ILE cc_start: 0.6386 (mm) cc_final: 0.6025 (mm) REVERT: f 477 MET cc_start: 0.8064 (mmt) cc_final: 0.7816 (mmm) REVERT: f 675 PHE cc_start: 0.9167 (m-10) cc_final: 0.8837 (m-80) REVERT: A 163 MET cc_start: 0.8699 (mmm) cc_final: 0.8273 (ppp) REVERT: A 164 MET cc_start: 0.8298 (ttm) cc_final: 0.7776 (tpp) REVERT: A 276 GLU cc_start: 0.8151 (mp0) cc_final: 0.7845 (mp0) REVERT: A 332 MET cc_start: 0.9014 (mmp) cc_final: 0.8762 (mmm) REVERT: B 78 PHE cc_start: 0.7948 (t80) cc_final: 0.7704 (t80) REVERT: B 305 ILE cc_start: 0.8317 (mt) cc_final: 0.8092 (pt) REVERT: B 329 MET cc_start: 0.8158 (mpp) cc_final: 0.7860 (mpp) REVERT: B 428 TYR cc_start: 0.6180 (m-80) cc_final: 0.5769 (m-80) REVERT: C 351 MET cc_start: 0.6122 (ttt) cc_final: 0.5579 (tpp) REVERT: C 383 PHE cc_start: 0.8757 (m-80) cc_final: 0.8153 (m-80) REVERT: D 296 MET cc_start: 0.9045 (tmm) cc_final: 0.8830 (tmm) REVERT: D 309 MET cc_start: 0.8270 (mpp) cc_final: 0.8013 (mpp) REVERT: E 232 MET cc_start: 0.8815 (mmm) cc_final: 0.8582 (mmm) REVERT: E 258 MET cc_start: 0.7793 (mtt) cc_final: 0.7558 (mtt) REVERT: F 224 LEU cc_start: 0.9533 (tp) cc_final: 0.9293 (tp) REVERT: F 251 LEU cc_start: 0.8539 (tp) cc_final: 0.8241 (tt) REVERT: F 310 MET cc_start: 0.9107 (tmm) cc_final: 0.8734 (tmm) REVERT: F 421 MET cc_start: 0.9227 (mmm) cc_final: 0.8632 (tmm) REVERT: G 80 MET cc_start: 0.8393 (mmm) cc_final: 0.7690 (mmm) REVERT: G 125 TYR cc_start: 0.9361 (m-80) cc_final: 0.8973 (m-80) REVERT: G 209 ASP cc_start: 0.8767 (m-30) cc_final: 0.8237 (t0) REVERT: H 79 MET cc_start: 0.7799 (ptp) cc_final: 0.7429 (ptm) REVERT: H 156 PHE cc_start: 0.8659 (m-80) cc_final: 0.8381 (m-80) REVERT: I 60 PHE cc_start: 0.7796 (t80) cc_final: 0.7331 (t80) REVERT: I 116 ASP cc_start: 0.8811 (m-30) cc_final: 0.8571 (m-30) REVERT: I 213 ILE cc_start: 0.9599 (mp) cc_final: 0.9382 (tp) REVERT: J 100 ASP cc_start: 0.8801 (t0) cc_final: 0.8314 (t0) REVERT: J 146 GLN cc_start: 0.8572 (OUTLIER) cc_final: 0.8035 (pp30) REVERT: K 228 MET cc_start: 0.7826 (mmp) cc_final: 0.7573 (mmm) REVERT: L 140 MET cc_start: 0.8901 (ptm) cc_final: 0.8513 (ppp) REVERT: L 179 PHE cc_start: 0.8811 (m-80) cc_final: 0.8591 (m-80) REVERT: M 50 GLU cc_start: 0.9140 (tt0) cc_final: 0.8670 (tt0) REVERT: M 184 MET cc_start: 0.9188 (mtp) cc_final: 0.8944 (mtp) REVERT: M 209 PHE cc_start: 0.8595 (p90) cc_final: 0.7922 (p90) REVERT: N 4 MET cc_start: 0.9019 (tpt) cc_final: 0.8748 (ttm) REVERT: N 116 MET cc_start: 0.9108 (mtp) cc_final: 0.8679 (mtp) REVERT: N 119 MET cc_start: 0.8374 (ppp) cc_final: 0.8076 (ppp) REVERT: N 120 MET cc_start: 0.9230 (ttp) cc_final: 0.8553 (ttp) REVERT: O 64 GLU cc_start: 0.9192 (tt0) cc_final: 0.8845 (tm-30) REVERT: O 153 ASN cc_start: 0.8670 (t0) cc_final: 0.8379 (t0) REVERT: O 157 GLU cc_start: 0.8454 (mt-10) cc_final: 0.7843 (mt-10) REVERT: P 12 MET cc_start: 0.8837 (ttm) cc_final: 0.8589 (ttm) REVERT: P 50 TYR cc_start: 0.9239 (m-80) cc_final: 0.8686 (m-80) REVERT: P 56 LEU cc_start: 0.9280 (tp) cc_final: 0.8649 (tt) REVERT: P 88 MET cc_start: 0.9410 (tmm) cc_final: 0.8905 (tmm) REVERT: P 146 MET cc_start: 0.9003 (mtp) cc_final: 0.8694 (mtp) REVERT: Q 27 GLN cc_start: 0.9379 (tt0) cc_final: 0.8584 (tm-30) REVERT: Q 35 MET cc_start: 0.8900 (mtt) cc_final: 0.8645 (mtp) REVERT: Q 118 MET cc_start: 0.8866 (tpt) cc_final: 0.8460 (mmm) REVERT: R 4 LEU cc_start: 0.9241 (pp) cc_final: 0.8907 (tt) REVERT: R 45 MET cc_start: 0.8835 (ttm) cc_final: 0.8493 (ttm) REVERT: R 67 GLU cc_start: 0.9370 (tm-30) cc_final: 0.9107 (tm-30) REVERT: R 93 MET cc_start: 0.9011 (mmt) cc_final: 0.8811 (mmm) REVERT: R 102 CYS cc_start: 0.9071 (m) cc_final: 0.8762 (p) REVERT: S 31 GLU cc_start: 0.8779 (tt0) cc_final: 0.8202 (tm-30) REVERT: S 91 MET cc_start: 0.9085 (ppp) cc_final: 0.8769 (ppp) REVERT: S 172 MET cc_start: 0.9424 (mmm) cc_final: 0.8816 (mmm) REVERT: T 5 MET cc_start: 0.8913 (mmt) cc_final: 0.8607 (mmp) REVERT: T 43 MET cc_start: 0.8939 (tpp) cc_final: 0.8308 (tpp) REVERT: T 96 MET cc_start: 0.9533 (mmt) cc_final: 0.9126 (mmm) REVERT: T 110 MET cc_start: 0.9328 (mtm) cc_final: 0.8785 (mpp) REVERT: T 126 ASP cc_start: 0.9404 (t0) cc_final: 0.8773 (t0) REVERT: T 127 MET cc_start: 0.8940 (ttp) cc_final: 0.8035 (ttp) REVERT: T 214 MET cc_start: 0.9244 (mpp) cc_final: 0.8977 (mpp) REVERT: g 83 MET cc_start: 0.8163 (mpp) cc_final: 0.7806 (mpp) REVERT: h 150 ASP cc_start: 0.9070 (m-30) cc_final: 0.8589 (p0) REVERT: i 72 MET cc_start: 0.8815 (mtm) cc_final: 0.8382 (mtp) REVERT: j 71 MET cc_start: 0.8454 (tmm) cc_final: 0.7882 (tmm) REVERT: k 32 LYS cc_start: 0.9204 (tptp) cc_final: 0.8998 (tptp) REVERT: k 78 MET cc_start: 0.8995 (ptt) cc_final: 0.8749 (ptm) REVERT: k 141 LEU cc_start: 0.9733 (mp) cc_final: 0.9317 (mm) REVERT: k 189 MET cc_start: 0.8566 (mmm) cc_final: 0.8334 (mmm) REVERT: k 206 MET cc_start: 0.8169 (ptt) cc_final: 0.7655 (ptt) REVERT: k 215 ILE cc_start: 0.9494 (pt) cc_final: 0.8922 (mm) REVERT: l 180 MET cc_start: 0.8903 (mmm) cc_final: 0.8607 (tpp) REVERT: l 185 ASN cc_start: 0.9085 (t0) cc_final: 0.8830 (t0) REVERT: n 32 ASP cc_start: 0.8544 (m-30) cc_final: 0.7974 (t0) REVERT: n 39 ASP cc_start: 0.9360 (m-30) cc_final: 0.9109 (p0) REVERT: n 70 LEU cc_start: 0.9201 (tp) cc_final: 0.8973 (tp) REVERT: n 116 MET cc_start: 0.8947 (mtp) cc_final: 0.8524 (mmm) REVERT: o 64 GLU cc_start: 0.9497 (tt0) cc_final: 0.9229 (tm-30) REVERT: p 45 MET cc_start: 0.9291 (mmt) cc_final: 0.9040 (mmt) REVERT: p 90 MET cc_start: 0.9394 (ttm) cc_final: 0.8891 (tpt) REVERT: p 117 PHE cc_start: 0.8373 (p90) cc_final: 0.8147 (p90) REVERT: q 55 GLN cc_start: 0.8553 (mp10) cc_final: 0.8276 (mp10) REVERT: q 74 GLU cc_start: 0.8805 (mp0) cc_final: 0.8396 (mp0) REVERT: r 67 GLU cc_start: 0.8819 (tt0) cc_final: 0.8139 (tt0) REVERT: r 90 TYR cc_start: 0.9528 (m-80) cc_final: 0.8925 (m-80) REVERT: r 100 MET cc_start: 0.8812 (mtp) cc_final: 0.8466 (mtp) REVERT: r 112 TYR cc_start: 0.8115 (m-10) cc_final: 0.7896 (m-10) REVERT: r 139 MET cc_start: 0.9197 (ttp) cc_final: 0.8969 (ttt) REVERT: s 184 GLU cc_start: 0.9063 (tp30) cc_final: 0.8556 (tp30) REVERT: v 197 LYS cc_start: 0.8800 (mtmm) cc_final: 0.8575 (mtmt) outliers start: 9 outliers final: 6 residues processed: 887 average time/residue: 0.9361 time to fit residues: 1454.7267 Evaluate side-chains 680 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 673 time to evaluate : 9.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 428 optimal weight: 7.9990 chunk 1146 optimal weight: 9.9990 chunk 251 optimal weight: 7.9990 chunk 747 optimal weight: 0.0030 chunk 314 optimal weight: 30.0000 chunk 1274 optimal weight: 3.9990 chunk 1057 optimal weight: 9.9990 chunk 589 optimal weight: 10.0000 chunk 105 optimal weight: 10.0000 chunk 421 optimal weight: 0.2980 chunk 668 optimal weight: 0.7980 overall best weight: 2.6194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 380 GLN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 440 ASN X 148 HIS ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 189 GLN ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 241 ASN c 295 ASN c 298 GLN ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 304 ASN ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 48 GLN D 57 GLN ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 225 HIS E 262 ASN F 369 HIS F 417 HIS ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 100 ASN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 182 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 108 ASN T 65 GLN T 89 HIS T 188 GLN ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 21 GLN ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN r 38 ASN s 160 ASN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7702 moved from start: 0.4573 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 105662 Z= 0.199 Angle : 0.662 11.193 142907 Z= 0.337 Chirality : 0.044 0.300 16238 Planarity : 0.005 0.107 18485 Dihedral : 6.206 87.429 14654 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 17.42 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.30 % Favored : 91.61 % Rotamer: Outliers : 0.06 % Allowed : 2.33 % Favored : 97.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.07), residues: 13236 helix: 0.27 (0.07), residues: 5907 sheet: -0.75 (0.12), residues: 1888 loop : -2.46 (0.08), residues: 5441 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP f 557 HIS 0.010 0.001 HIS c 287 PHE 0.025 0.001 PHE q 56 TYR 0.036 0.001 TYR J 21 ARG 0.011 0.000 ARG W 289 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 913 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 906 time to evaluate : 9.557 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: U 351 MET cc_start: 0.8399 (ptm) cc_final: 0.8134 (ppp) REVERT: U 556 MET cc_start: 0.4883 (tpp) cc_final: 0.4623 (tpt) REVERT: U 675 MET cc_start: 0.8680 (mmm) cc_final: 0.8423 (mtp) REVERT: U 875 PHE cc_start: 0.9179 (p90) cc_final: 0.8828 (m-80) REVERT: V 150 ARG cc_start: 0.7114 (ttp80) cc_final: 0.6548 (mmm160) REVERT: V 176 MET cc_start: 0.9160 (tmm) cc_final: 0.8912 (tmm) REVERT: V 180 ARG cc_start: 0.9288 (mmt180) cc_final: 0.8741 (tpt90) REVERT: V 309 MET cc_start: 0.8221 (mmm) cc_final: 0.7888 (tpt) REVERT: V 494 MET cc_start: 0.8627 (tmm) cc_final: 0.7970 (tpp) REVERT: W 16 MET cc_start: 0.4595 (mmt) cc_final: 0.4074 (tpp) REVERT: W 28 LEU cc_start: 0.9560 (mm) cc_final: 0.9335 (mt) REVERT: W 101 VAL cc_start: 0.9112 (t) cc_final: 0.8544 (t) REVERT: W 294 LYS cc_start: 0.8261 (ttmm) cc_final: 0.7838 (pttm) REVERT: W 312 MET cc_start: 0.6098 (mmp) cc_final: 0.4553 (mmp) REVERT: W 324 TYR cc_start: 0.7856 (m-80) cc_final: 0.7222 (m-10) REVERT: W 453 HIS cc_start: 0.9260 (t70) cc_final: 0.8955 (t70) REVERT: X 99 MET cc_start: 0.3924 (mmt) cc_final: 0.3433 (mmt) REVERT: X 160 MET cc_start: 0.2068 (ttt) cc_final: 0.1783 (mmt) REVERT: X 266 ASP cc_start: 0.8535 (m-30) cc_final: 0.8028 (t70) REVERT: Y 104 MET cc_start: 0.4210 (tpp) cc_final: 0.3957 (tpp) REVERT: Y 214 MET cc_start: 0.7622 (pmm) cc_final: 0.6528 (mmm) REVERT: a 22 TRP cc_start: 0.6340 (m100) cc_final: 0.6048 (m100) REVERT: a 43 ASP cc_start: 0.8286 (t0) cc_final: 0.7890 (m-30) REVERT: a 87 MET cc_start: 0.6054 (mtp) cc_final: 0.5208 (ptt) REVERT: a 172 TYR cc_start: 0.8525 (t80) cc_final: 0.8006 (t80) REVERT: a 366 LEU cc_start: 0.9211 (mm) cc_final: 0.8955 (mm) REVERT: c 41 MET cc_start: 0.9037 (mpp) cc_final: 0.8718 (mmm) REVERT: c 54 MET cc_start: 0.8626 (tpt) cc_final: 0.8258 (tpp) REVERT: c 57 MET cc_start: 0.7048 (pmm) cc_final: 0.6753 (pmm) REVERT: c 75 MET cc_start: 0.7142 (pmm) cc_final: 0.6684 (ptp) REVERT: c 303 MET cc_start: 0.8877 (mmp) cc_final: 0.8463 (mtp) REVERT: f 6 ARG cc_start: 0.6995 (mmt90) cc_final: 0.6700 (tmm160) REVERT: f 160 ARG cc_start: 0.8526 (tmt170) cc_final: 0.7825 (mmp80) REVERT: f 297 MET cc_start: 0.8780 (tmm) cc_final: 0.8504 (tmm) REVERT: f 389 LYS cc_start: 0.7968 (mmtt) cc_final: 0.7554 (ttpt) REVERT: f 429 ILE cc_start: 0.6352 (mm) cc_final: 0.5984 (mm) REVERT: f 477 MET cc_start: 0.7983 (mmt) cc_final: 0.7757 (mmm) REVERT: f 675 PHE cc_start: 0.9165 (m-10) cc_final: 0.8821 (m-80) REVERT: f 761 MET cc_start: 0.5812 (tmm) cc_final: 0.5307 (ptm) REVERT: A 163 MET cc_start: 0.8630 (mmm) cc_final: 0.8028 (ppp) REVERT: A 164 MET cc_start: 0.8259 (ttm) cc_final: 0.7626 (tpp) REVERT: A 271 LEU cc_start: 0.9311 (tp) cc_final: 0.8697 (mm) REVERT: A 276 GLU cc_start: 0.8102 (mp0) cc_final: 0.7883 (mp0) REVERT: A 332 MET cc_start: 0.8994 (mmp) cc_final: 0.8645 (mmm) REVERT: B 78 PHE cc_start: 0.8023 (t80) cc_final: 0.7786 (t80) REVERT: B 85 MET cc_start: 0.0179 (mtt) cc_final: -0.0996 (ptt) REVERT: B 305 ILE cc_start: 0.8314 (mt) cc_final: 0.8096 (pt) REVERT: B 329 MET cc_start: 0.7933 (mpp) cc_final: 0.7633 (mpp) REVERT: B 357 ASP cc_start: 0.7317 (p0) cc_final: 0.6958 (m-30) REVERT: C 383 PHE cc_start: 0.8715 (m-80) cc_final: 0.8093 (m-80) REVERT: D 214 MET cc_start: 0.8564 (mtp) cc_final: 0.8222 (mtt) REVERT: D 246 MET cc_start: 0.9553 (tmm) cc_final: 0.9208 (tmm) REVERT: E 108 MET cc_start: 0.8191 (mmm) cc_final: 0.7403 (mmm) REVERT: E 232 MET cc_start: 0.8845 (mmm) cc_final: 0.8598 (mmm) REVERT: E 276 ILE cc_start: 0.9089 (mt) cc_final: 0.8633 (pt) REVERT: E 277 MET cc_start: 0.8632 (mmp) cc_final: 0.8295 (mmm) REVERT: F 175 MET cc_start: 0.7085 (mmm) cc_final: 0.6771 (mmm) REVERT: F 192 ASP cc_start: 0.8551 (p0) cc_final: 0.8347 (p0) REVERT: F 310 MET cc_start: 0.9127 (tmm) cc_final: 0.8854 (tmm) REVERT: F 421 MET cc_start: 0.9288 (mmm) cc_final: 0.8596 (tmm) REVERT: G 39 SER cc_start: 0.8811 (p) cc_final: 0.8247 (t) REVERT: G 80 MET cc_start: 0.8661 (mmm) cc_final: 0.8243 (mmm) REVERT: G 113 MET cc_start: 0.8665 (mmt) cc_final: 0.8443 (mmm) REVERT: G 138 MET cc_start: 0.8963 (tpp) cc_final: 0.8597 (tpp) REVERT: G 209 ASP cc_start: 0.8642 (m-30) cc_final: 0.8194 (t0) REVERT: H 79 MET cc_start: 0.7743 (ptp) cc_final: 0.7355 (ptm) REVERT: H 219 ARG cc_start: 0.7914 (ttp-110) cc_final: 0.7487 (ttp-110) REVERT: I 60 PHE cc_start: 0.7832 (t80) cc_final: 0.7364 (t80) REVERT: I 116 ASP cc_start: 0.8752 (m-30) cc_final: 0.8527 (m-30) REVERT: I 213 ILE cc_start: 0.9593 (mp) cc_final: 0.9378 (tp) REVERT: J 71 MET cc_start: 0.9323 (tpt) cc_final: 0.8991 (tpt) REVERT: J 100 ASP cc_start: 0.8816 (t0) cc_final: 0.8327 (t0) REVERT: K 206 MET cc_start: 0.8334 (ptt) cc_final: 0.7774 (ptm) REVERT: K 228 MET cc_start: 0.7704 (mmp) cc_final: 0.7478 (mmm) REVERT: L 103 LEU cc_start: 0.9543 (tp) cc_final: 0.8956 (pt) REVERT: L 140 MET cc_start: 0.8879 (ptm) cc_final: 0.8533 (ppp) REVERT: L 180 MET cc_start: 0.8993 (tpp) cc_final: 0.8625 (tpp) REVERT: M 50 GLU cc_start: 0.9092 (tt0) cc_final: 0.8621 (tt0) REVERT: M 75 MET cc_start: 0.8638 (mmm) cc_final: 0.8359 (mmm) REVERT: M 181 MET cc_start: 0.8313 (mpp) cc_final: 0.8091 (mmt) REVERT: M 209 PHE cc_start: 0.8599 (p90) cc_final: 0.7924 (p90) REVERT: N 4 MET cc_start: 0.8924 (tpt) cc_final: 0.8297 (ttm) REVERT: N 116 MET cc_start: 0.9104 (mtp) cc_final: 0.8680 (mtp) REVERT: N 119 MET cc_start: 0.8429 (ppp) cc_final: 0.8070 (ppp) REVERT: N 120 MET cc_start: 0.9246 (ttp) cc_final: 0.8559 (ttp) REVERT: O 64 GLU cc_start: 0.9157 (tt0) cc_final: 0.8845 (tm-30) REVERT: O 153 ASN cc_start: 0.8680 (t0) cc_final: 0.8378 (t0) REVERT: O 157 GLU cc_start: 0.8607 (mt-10) cc_final: 0.8061 (mt-10) REVERT: P 50 TYR cc_start: 0.9189 (m-80) cc_final: 0.8531 (m-80) REVERT: P 56 LEU cc_start: 0.9182 (tp) cc_final: 0.8531 (tt) REVERT: P 146 MET cc_start: 0.8997 (mtp) cc_final: 0.8653 (mtp) REVERT: Q 27 GLN cc_start: 0.9349 (tt0) cc_final: 0.8523 (tm-30) REVERT: Q 62 LYS cc_start: 0.9056 (pptt) cc_final: 0.8851 (pptt) REVERT: R 4 LEU cc_start: 0.9188 (pp) cc_final: 0.8915 (tt) REVERT: R 67 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9123 (tm-30) REVERT: R 93 MET cc_start: 0.8941 (mmt) cc_final: 0.8663 (mmm) REVERT: R 102 CYS cc_start: 0.9090 (m) cc_final: 0.8745 (p) REVERT: S 31 GLU cc_start: 0.8833 (tt0) cc_final: 0.8200 (tm-30) REVERT: T 5 MET cc_start: 0.8914 (mmt) cc_final: 0.8589 (mmp) REVERT: T 26 MET cc_start: 0.8182 (mpp) cc_final: 0.7795 (mpp) REVERT: T 43 MET cc_start: 0.8857 (tpp) cc_final: 0.8074 (tpt) REVERT: T 96 MET cc_start: 0.9531 (mmt) cc_final: 0.9082 (mmm) REVERT: T 110 MET cc_start: 0.9325 (mtm) cc_final: 0.8836 (mpp) REVERT: T 126 ASP cc_start: 0.9346 (t0) cc_final: 0.8838 (t0) REVERT: T 127 MET cc_start: 0.8856 (ttp) cc_final: 0.7869 (ttp) REVERT: T 214 MET cc_start: 0.9185 (mpp) cc_final: 0.8940 (mpp) REVERT: g 80 MET cc_start: 0.7617 (mmm) cc_final: 0.7256 (mmm) REVERT: g 83 MET cc_start: 0.8084 (mpp) cc_final: 0.7332 (mpp) REVERT: g 138 MET cc_start: 0.9204 (tpp) cc_final: 0.8234 (tpp) REVERT: h 121 TYR cc_start: 0.7808 (t80) cc_final: 0.7568 (t80) REVERT: h 150 ASP cc_start: 0.8944 (m-30) cc_final: 0.8544 (p0) REVERT: h 166 ASN cc_start: 0.8786 (m110) cc_final: 0.8575 (m110) REVERT: i 61 PHE cc_start: 0.8571 (p90) cc_final: 0.8306 (p90) REVERT: i 72 MET cc_start: 0.8846 (mtm) cc_final: 0.8478 (mtp) REVERT: j 70 CYS cc_start: 0.9114 (m) cc_final: 0.8681 (m) REVERT: j 71 MET cc_start: 0.8550 (tmm) cc_final: 0.8040 (tmm) REVERT: k 78 MET cc_start: 0.8995 (ptt) cc_final: 0.8729 (ptm) REVERT: k 141 LEU cc_start: 0.9689 (mp) cc_final: 0.9259 (mm) REVERT: k 149 LYS cc_start: 0.9543 (tppt) cc_final: 0.9268 (tptp) REVERT: k 189 MET cc_start: 0.8483 (mmm) cc_final: 0.8217 (mmm) REVERT: k 206 MET cc_start: 0.8072 (ptt) cc_final: 0.7554 (ptt) REVERT: k 215 ILE cc_start: 0.9480 (pt) cc_final: 0.8907 (mm) REVERT: l 159 MET cc_start: 0.8456 (tpt) cc_final: 0.7287 (tpp) REVERT: l 180 MET cc_start: 0.8790 (mmm) cc_final: 0.8519 (tpp) REVERT: l 185 ASN cc_start: 0.9099 (t0) cc_final: 0.8853 (t0) REVERT: m 184 MET cc_start: 0.9556 (mmm) cc_final: 0.9027 (mmm) REVERT: n 32 ASP cc_start: 0.8494 (m-30) cc_final: 0.7840 (t0) REVERT: n 39 ASP cc_start: 0.9335 (m-30) cc_final: 0.9115 (p0) REVERT: n 70 LEU cc_start: 0.9173 (tp) cc_final: 0.8971 (tp) REVERT: n 116 MET cc_start: 0.8969 (mtp) cc_final: 0.8603 (mmm) REVERT: o 64 GLU cc_start: 0.9476 (tt0) cc_final: 0.9117 (tm-30) REVERT: p 45 MET cc_start: 0.9318 (mmt) cc_final: 0.9037 (mmt) REVERT: p 75 GLU cc_start: 0.9320 (mt-10) cc_final: 0.8987 (mm-30) REVERT: p 90 MET cc_start: 0.9321 (ttm) cc_final: 0.8878 (tpt) REVERT: q 44 LEU cc_start: 0.8518 (tp) cc_final: 0.8290 (tp) REVERT: q 69 MET cc_start: 0.9350 (mmm) cc_final: 0.9147 (mmm) REVERT: q 82 ASN cc_start: 0.8851 (t0) cc_final: 0.8620 (t0) REVERT: q 118 MET cc_start: 0.9205 (tpp) cc_final: 0.8673 (tpp) REVERT: q 167 LEU cc_start: 0.9369 (tp) cc_final: 0.9014 (tp) REVERT: r 67 GLU cc_start: 0.8799 (tt0) cc_final: 0.8118 (tt0) REVERT: r 90 TYR cc_start: 0.9523 (m-80) cc_final: 0.9032 (m-80) REVERT: r 100 MET cc_start: 0.8837 (mtp) cc_final: 0.8551 (mtp) REVERT: r 112 TYR cc_start: 0.8058 (m-10) cc_final: 0.7833 (m-10) REVERT: s 74 MET cc_start: 0.9322 (mtp) cc_final: 0.8968 (mmm) REVERT: s 83 MET cc_start: 0.7729 (ttt) cc_final: 0.7502 (ttt) REVERT: s 184 GLU cc_start: 0.9003 (tp30) cc_final: 0.8534 (tp30) outliers start: 7 outliers final: 6 residues processed: 913 average time/residue: 0.9197 time to fit residues: 1467.6391 Evaluate side-chains 703 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 697 time to evaluate : 9.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1228 optimal weight: 6.9990 chunk 143 optimal weight: 10.0000 chunk 726 optimal weight: 3.9990 chunk 930 optimal weight: 0.8980 chunk 720 optimal weight: 7.9990 chunk 1072 optimal weight: 40.0000 chunk 711 optimal weight: 7.9990 chunk 1269 optimal weight: 5.9990 chunk 794 optimal weight: 0.0010 chunk 773 optimal weight: 8.9990 chunk 586 optimal weight: 10.0000 overall best weight: 3.5792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN X 148 HIS ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 365 GLN ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 782 HIS ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 304 ASN A 305 GLN ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 57 GLN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 100 ASN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 ASN J 146 GLN K 118 ASN K 182 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 190 HIS ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 77 HIS ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 188 GLN ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 100 ASN ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 99 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 81 GLN q 82 ASN s 160 ASN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7726 moved from start: 0.4839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 105662 Z= 0.224 Angle : 0.673 12.279 142907 Z= 0.344 Chirality : 0.044 0.281 16238 Planarity : 0.005 0.106 18485 Dihedral : 6.156 84.768 14654 Min Nonbonded Distance : 1.883 Molprobity Statistics. All-atom Clashscore : 17.86 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.89 % Favored : 91.02 % Rotamer: Outliers : 0.07 % Allowed : 1.92 % Favored : 98.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.35 (0.07), residues: 13236 helix: 0.35 (0.07), residues: 5915 sheet: -0.73 (0.12), residues: 1913 loop : -2.40 (0.08), residues: 5408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP k 100 HIS 0.017 0.001 HIS k 99 PHE 0.027 0.002 PHE V 276 TYR 0.034 0.002 TYR J 21 ARG 0.014 0.001 ARG M 232 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 870 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 862 time to evaluate : 9.560 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: U 351 MET cc_start: 0.8392 (ptm) cc_final: 0.8117 (ppp) REVERT: U 556 MET cc_start: 0.4965 (tpp) cc_final: 0.4764 (tpt) REVERT: U 588 MET cc_start: 0.7406 (tmm) cc_final: 0.7203 (tmm) REVERT: U 675 MET cc_start: 0.8721 (mmm) cc_final: 0.8446 (mtp) REVERT: U 797 MET cc_start: 0.4611 (ppp) cc_final: 0.3213 (tpp) REVERT: U 875 PHE cc_start: 0.9069 (p90) cc_final: 0.8841 (m-80) REVERT: V 150 ARG cc_start: 0.7266 (ttp80) cc_final: 0.6806 (mmm160) REVERT: V 176 MET cc_start: 0.9160 (tmm) cc_final: 0.8928 (tmm) REVERT: V 180 ARG cc_start: 0.9297 (mmt180) cc_final: 0.8697 (tpt170) REVERT: V 309 MET cc_start: 0.8216 (mmm) cc_final: 0.7939 (tpt) REVERT: V 494 MET cc_start: 0.7988 (tmm) cc_final: 0.7464 (tpp) REVERT: W 1 MET cc_start: 0.6410 (pmm) cc_final: 0.6079 (pmm) REVERT: W 8 ARG cc_start: 0.8806 (mtt90) cc_final: 0.8509 (tmt170) REVERT: W 16 MET cc_start: 0.4538 (mmt) cc_final: 0.4031 (tpp) REVERT: W 230 MET cc_start: 0.9179 (mtp) cc_final: 0.8959 (mtp) REVERT: W 294 LYS cc_start: 0.8333 (ttmm) cc_final: 0.7895 (pttm) REVERT: W 312 MET cc_start: 0.5088 (mmp) cc_final: 0.4380 (mmp) REVERT: W 315 MET cc_start: 0.6183 (ptt) cc_final: 0.5555 (ptm) REVERT: W 324 TYR cc_start: 0.7777 (m-80) cc_final: 0.7225 (m-10) REVERT: W 366 MET cc_start: 0.8879 (mtm) cc_final: 0.8670 (mtm) REVERT: W 378 MET cc_start: 0.9048 (ppp) cc_final: 0.8847 (ppp) REVERT: W 436 MET cc_start: 0.8545 (mmm) cc_final: 0.7635 (mmm) REVERT: W 453 HIS cc_start: 0.9280 (t70) cc_final: 0.8975 (t70) REVERT: X 160 MET cc_start: 0.2127 (ttt) cc_final: 0.1661 (mmt) REVERT: X 266 ASP cc_start: 0.8602 (m-30) cc_final: 0.8142 (t70) REVERT: Y 50 MET cc_start: 0.3696 (mmp) cc_final: 0.3269 (mmp) REVERT: Y 214 MET cc_start: 0.7686 (pmm) cc_final: 0.6421 (mmm) REVERT: Z 112 MET cc_start: 0.8466 (ptm) cc_final: 0.8221 (ptm) REVERT: a 22 TRP cc_start: 0.6317 (m100) cc_final: 0.6010 (m100) REVERT: a 43 ASP cc_start: 0.8301 (t0) cc_final: 0.7883 (m-30) REVERT: a 87 MET cc_start: 0.5844 (mtp) cc_final: 0.5121 (ptt) REVERT: c 54 MET cc_start: 0.8539 (tpt) cc_final: 0.8228 (tpp) REVERT: c 57 MET cc_start: 0.7132 (pmm) cc_final: 0.6582 (pmm) REVERT: c 75 MET cc_start: 0.7170 (pmm) cc_final: 0.6732 (ptp) REVERT: c 98 MET cc_start: 0.7469 (tpt) cc_final: 0.7236 (mmm) REVERT: c 303 MET cc_start: 0.8903 (mmp) cc_final: 0.8553 (mtp) REVERT: d 43 LEU cc_start: 0.9691 (pp) cc_final: 0.9486 (tp) REVERT: d 255 MET cc_start: 0.7854 (mpp) cc_final: 0.7192 (mpp) REVERT: f 6 ARG cc_start: 0.6959 (mmt90) cc_final: 0.6618 (tmm160) REVERT: f 66 LYS cc_start: 0.7347 (tptp) cc_final: 0.6863 (pttm) REVERT: f 160 ARG cc_start: 0.8536 (tmt170) cc_final: 0.7859 (mmp80) REVERT: f 209 MET cc_start: 0.5871 (ptm) cc_final: 0.5594 (ptm) REVERT: f 429 ILE cc_start: 0.6405 (mm) cc_final: 0.6024 (mm) REVERT: f 675 PHE cc_start: 0.9248 (m-10) cc_final: 0.8913 (m-80) REVERT: A 163 MET cc_start: 0.8605 (mmm) cc_final: 0.8091 (ppp) REVERT: A 164 MET cc_start: 0.8357 (ttm) cc_final: 0.7903 (tpp) REVERT: A 276 GLU cc_start: 0.8157 (mp0) cc_final: 0.7939 (mp0) REVERT: A 332 MET cc_start: 0.9003 (mmp) cc_final: 0.8629 (mmm) REVERT: A 364 VAL cc_start: 0.6469 (t) cc_final: 0.6035 (t) REVERT: B 85 MET cc_start: 0.0113 (mtt) cc_final: -0.1053 (ptt) REVERT: B 305 ILE cc_start: 0.8383 (mt) cc_final: 0.8154 (pt) REVERT: B 329 MET cc_start: 0.7987 (mpp) cc_final: 0.7651 (mpp) REVERT: B 357 ASP cc_start: 0.7319 (p0) cc_final: 0.6952 (m-30) REVERT: C 383 PHE cc_start: 0.8698 (m-80) cc_final: 0.8048 (m-80) REVERT: D 174 LYS cc_start: 0.8657 (mtpt) cc_final: 0.8234 (mtmm) REVERT: D 204 MET cc_start: 0.7963 (tpp) cc_final: 0.7623 (tpt) REVERT: D 214 MET cc_start: 0.8537 (mtp) cc_final: 0.8271 (mtt) REVERT: D 246 MET cc_start: 0.9568 (tmm) cc_final: 0.9219 (tmm) REVERT: E 108 MET cc_start: 0.8215 (mmm) cc_final: 0.7390 (mmm) REVERT: E 232 MET cc_start: 0.8763 (mmm) cc_final: 0.8391 (mmm) REVERT: E 276 ILE cc_start: 0.9069 (mt) cc_final: 0.8630 (pt) REVERT: E 277 MET cc_start: 0.8678 (mmp) cc_final: 0.8344 (mmm) REVERT: F 175 MET cc_start: 0.7061 (mmm) cc_final: 0.6753 (mmm) REVERT: F 192 ASP cc_start: 0.8605 (p0) cc_final: 0.8365 (p0) REVERT: F 224 LEU cc_start: 0.9408 (tp) cc_final: 0.9195 (tp) REVERT: F 251 LEU cc_start: 0.8230 (tp) cc_final: 0.7755 (tt) REVERT: F 310 MET cc_start: 0.9041 (tmm) cc_final: 0.8494 (tmm) REVERT: F 421 MET cc_start: 0.9298 (mmm) cc_final: 0.8390 (tmm) REVERT: G 39 SER cc_start: 0.8821 (p) cc_final: 0.8313 (t) REVERT: G 80 MET cc_start: 0.8554 (mmm) cc_final: 0.7985 (mmm) REVERT: G 113 MET cc_start: 0.8871 (mmt) cc_final: 0.8625 (mmm) REVERT: G 125 TYR cc_start: 0.9370 (m-80) cc_final: 0.9065 (m-80) REVERT: G 138 MET cc_start: 0.8620 (tpp) cc_final: 0.8318 (tpp) REVERT: G 209 ASP cc_start: 0.8691 (m-30) cc_final: 0.8214 (t0) REVERT: H 79 MET cc_start: 0.7782 (ptp) cc_final: 0.7408 (ptm) REVERT: H 219 ARG cc_start: 0.8082 (ttp-110) cc_final: 0.7643 (ttp-110) REVERT: I 60 PHE cc_start: 0.7923 (t80) cc_final: 0.7388 (t80) REVERT: I 213 ILE cc_start: 0.9614 (mp) cc_final: 0.9397 (tp) REVERT: J 71 MET cc_start: 0.9213 (tpt) cc_final: 0.8759 (tpt) REVERT: J 100 ASP cc_start: 0.8868 (t0) cc_final: 0.8421 (t0) REVERT: J 146 GLN cc_start: 0.8208 (OUTLIER) cc_final: 0.7690 (pp30) REVERT: L 103 LEU cc_start: 0.9584 (tp) cc_final: 0.9051 (pt) REVERT: L 140 MET cc_start: 0.8921 (ptm) cc_final: 0.8528 (ppp) REVERT: L 180 MET cc_start: 0.9005 (tpp) cc_final: 0.8693 (tpp) REVERT: M 50 GLU cc_start: 0.9077 (tt0) cc_final: 0.8871 (tt0) REVERT: M 181 MET cc_start: 0.8255 (mpp) cc_final: 0.7993 (mmt) REVERT: N 4 MET cc_start: 0.8965 (tpt) cc_final: 0.8292 (ttm) REVERT: N 116 MET cc_start: 0.9079 (mtp) cc_final: 0.8637 (mtp) REVERT: N 119 MET cc_start: 0.8404 (ppp) cc_final: 0.8086 (ppp) REVERT: N 120 MET cc_start: 0.9246 (ttp) cc_final: 0.8526 (ttp) REVERT: O 64 GLU cc_start: 0.9155 (tt0) cc_final: 0.8863 (tm-30) REVERT: O 153 ASN cc_start: 0.8660 (t0) cc_final: 0.8344 (t0) REVERT: O 157 GLU cc_start: 0.8657 (mt-10) cc_final: 0.8097 (mt-10) REVERT: P 12 MET cc_start: 0.8730 (ttm) cc_final: 0.8344 (ttm) REVERT: P 50 TYR cc_start: 0.9237 (m-80) cc_final: 0.8655 (m-80) REVERT: P 56 LEU cc_start: 0.9234 (tp) cc_final: 0.8606 (tt) REVERT: P 146 MET cc_start: 0.8861 (mtp) cc_final: 0.8358 (mtp) REVERT: Q 27 GLN cc_start: 0.9342 (tt0) cc_final: 0.8533 (tm-30) REVERT: R 4 LEU cc_start: 0.9185 (pp) cc_final: 0.8944 (tt) REVERT: R 45 MET cc_start: 0.8615 (ttp) cc_final: 0.8176 (ttp) REVERT: R 67 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9115 (tm-30) REVERT: R 93 MET cc_start: 0.9081 (mmt) cc_final: 0.8798 (mmm) REVERT: R 102 CYS cc_start: 0.9081 (m) cc_final: 0.8749 (p) REVERT: S 31 GLU cc_start: 0.8816 (tt0) cc_final: 0.8189 (tm-30) REVERT: S 172 MET cc_start: 0.9611 (mmp) cc_final: 0.8948 (mmm) REVERT: T 5 MET cc_start: 0.8962 (mmt) cc_final: 0.8639 (mmp) REVERT: T 96 MET cc_start: 0.9528 (mmt) cc_final: 0.9103 (mmm) REVERT: T 110 MET cc_start: 0.9316 (mtm) cc_final: 0.8826 (mpp) REVERT: T 127 MET cc_start: 0.8851 (ttp) cc_final: 0.7552 (ttp) REVERT: T 214 MET cc_start: 0.9180 (mpp) cc_final: 0.8962 (mpp) REVERT: g 80 MET cc_start: 0.7766 (mmm) cc_final: 0.7359 (mmm) REVERT: g 83 MET cc_start: 0.8032 (mpp) cc_final: 0.7229 (mpp) REVERT: g 138 MET cc_start: 0.8973 (tpp) cc_final: 0.8064 (tpp) REVERT: g 144 ASP cc_start: 0.9124 (t70) cc_final: 0.8924 (t0) REVERT: h 121 TYR cc_start: 0.7959 (t80) cc_final: 0.7654 (t80) REVERT: h 150 ASP cc_start: 0.8934 (m-30) cc_final: 0.8456 (p0) REVERT: i 72 MET cc_start: 0.8751 (mtm) cc_final: 0.8392 (mtp) REVERT: j 71 MET cc_start: 0.8619 (tmm) cc_final: 0.8055 (tmm) REVERT: k 141 LEU cc_start: 0.9732 (mp) cc_final: 0.9354 (mm) REVERT: k 149 LYS cc_start: 0.9540 (tppt) cc_final: 0.9274 (tptp) REVERT: k 189 MET cc_start: 0.8478 (mmm) cc_final: 0.8157 (mmm) REVERT: k 215 ILE cc_start: 0.9513 (pt) cc_final: 0.8943 (mm) REVERT: l 185 ASN cc_start: 0.9086 (t0) cc_final: 0.8843 (t0) REVERT: n 32 ASP cc_start: 0.8528 (m-30) cc_final: 0.7855 (t0) REVERT: n 39 ASP cc_start: 0.9334 (m-30) cc_final: 0.9127 (p0) REVERT: n 116 MET cc_start: 0.8982 (mtp) cc_final: 0.8629 (mmm) REVERT: n 164 MET cc_start: 0.8728 (ttm) cc_final: 0.8509 (ttt) REVERT: o 64 GLU cc_start: 0.9479 (tt0) cc_final: 0.9133 (tm-30) REVERT: p 45 MET cc_start: 0.9339 (mmt) cc_final: 0.9114 (mmp) REVERT: p 75 GLU cc_start: 0.9417 (mt-10) cc_final: 0.9171 (tp30) REVERT: p 90 MET cc_start: 0.9337 (ttm) cc_final: 0.8858 (tpt) REVERT: q 1 MET cc_start: 0.8441 (tpp) cc_final: 0.8107 (tpp) REVERT: q 44 LEU cc_start: 0.8657 (tp) cc_final: 0.8452 (tp) REVERT: q 69 MET cc_start: 0.9393 (mmm) cc_final: 0.9159 (mmm) REVERT: q 82 ASN cc_start: 0.8450 (t160) cc_final: 0.8108 (t0) REVERT: r 67 GLU cc_start: 0.8775 (tt0) cc_final: 0.8124 (tt0) REVERT: r 90 TYR cc_start: 0.9526 (m-80) cc_final: 0.9105 (m-80) REVERT: r 100 MET cc_start: 0.8789 (mtp) cc_final: 0.8527 (mtp) REVERT: r 112 TYR cc_start: 0.8085 (m-10) cc_final: 0.7821 (m-10) REVERT: s 74 MET cc_start: 0.9310 (mtp) cc_final: 0.8962 (mmm) REVERT: s 172 MET cc_start: 0.9373 (mmm) cc_final: 0.9041 (mmm) REVERT: s 184 GLU cc_start: 0.9035 (tp30) cc_final: 0.8564 (tp30) REVERT: t 127 MET cc_start: 0.8895 (tmm) cc_final: 0.8680 (ttp) outliers start: 8 outliers final: 6 residues processed: 870 average time/residue: 0.9029 time to fit residues: 1379.0569 Evaluate side-chains 695 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 688 time to evaluate : 9.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 785 optimal weight: 5.9990 chunk 506 optimal weight: 5.9990 chunk 758 optimal weight: 9.9990 chunk 382 optimal weight: 20.0000 chunk 249 optimal weight: 8.9990 chunk 245 optimal weight: 0.3980 chunk 807 optimal weight: 6.9990 chunk 864 optimal weight: 6.9990 chunk 627 optimal weight: 7.9990 chunk 118 optimal weight: 10.0000 chunk 997 optimal weight: 2.9990 overall best weight: 4.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 452 ASN ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 235 GLN W 380 GLN X 148 HIS ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 129 GLN ** a 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 304 ASN ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 57 GLN D 83 GLN ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 100 ASN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 ASN ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN R 162 GLN T 188 GLN ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 100 ASN ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 81 GLN p 93 ASN p 169 GLN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7746 moved from start: 0.5096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.102 105662 Z= 0.254 Angle : 0.687 12.551 142907 Z= 0.351 Chirality : 0.044 0.386 16238 Planarity : 0.005 0.104 18485 Dihedral : 6.186 85.632 14654 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 18.67 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.89 % Favored : 91.00 % Rotamer: Outliers : 0.06 % Allowed : 1.36 % Favored : 98.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.32 (0.07), residues: 13236 helix: 0.35 (0.07), residues: 5946 sheet: -0.69 (0.12), residues: 1898 loop : -2.37 (0.08), residues: 5392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP j 156 HIS 0.010 0.001 HIS a 35 PHE 0.060 0.002 PHE q 56 TYR 0.036 0.002 TYR J 21 ARG 0.009 0.001 ARG W 289 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 840 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 833 time to evaluate : 9.383 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: U 351 MET cc_start: 0.8415 (ptm) cc_final: 0.8175 (ppp) REVERT: U 675 MET cc_start: 0.8746 (mmm) cc_final: 0.8465 (mtp) REVERT: U 695 MET cc_start: 0.6138 (mtp) cc_final: 0.5911 (mtp) REVERT: U 797 MET cc_start: 0.4630 (ppp) cc_final: 0.3228 (tpp) REVERT: U 875 PHE cc_start: 0.9062 (p90) cc_final: 0.8774 (m-80) REVERT: V 150 ARG cc_start: 0.7249 (ttp80) cc_final: 0.6816 (mmm160) REVERT: V 176 MET cc_start: 0.9170 (tmm) cc_final: 0.8953 (tmm) REVERT: V 180 ARG cc_start: 0.9277 (mmt180) cc_final: 0.8614 (tpt90) REVERT: V 309 MET cc_start: 0.8196 (mmm) cc_final: 0.7952 (tpt) REVERT: V 494 MET cc_start: 0.8071 (tmm) cc_final: 0.7834 (tpp) REVERT: W 1 MET cc_start: 0.6537 (pmm) cc_final: 0.6232 (pmm) REVERT: W 16 MET cc_start: 0.4558 (mmt) cc_final: 0.4067 (tpp) REVERT: W 73 MET cc_start: 0.7413 (mpp) cc_final: 0.7169 (mpp) REVERT: W 98 LYS cc_start: 0.6952 (mtmm) cc_final: 0.6719 (tmtt) REVERT: W 104 MET cc_start: 0.7412 (ppp) cc_final: 0.7162 (ppp) REVERT: W 230 MET cc_start: 0.9227 (mtp) cc_final: 0.8858 (mtt) REVERT: W 294 LYS cc_start: 0.8370 (ttmm) cc_final: 0.7921 (pttm) REVERT: W 312 MET cc_start: 0.5026 (mmp) cc_final: 0.4330 (mmp) REVERT: W 315 MET cc_start: 0.6233 (ptt) cc_final: 0.5678 (ptm) REVERT: W 324 TYR cc_start: 0.8030 (m-80) cc_final: 0.7394 (m-10) REVERT: W 366 MET cc_start: 0.8830 (mtm) cc_final: 0.8597 (mtm) REVERT: W 453 HIS cc_start: 0.9301 (t70) cc_final: 0.8999 (t70) REVERT: X 236 PHE cc_start: 0.8586 (t80) cc_final: 0.7418 (t80) REVERT: X 266 ASP cc_start: 0.8690 (m-30) cc_final: 0.8102 (t70) REVERT: Y 104 MET cc_start: 0.4159 (tpp) cc_final: 0.3940 (tpp) REVERT: Y 182 VAL cc_start: 0.6859 (t) cc_final: 0.6363 (p) REVERT: Y 214 MET cc_start: 0.7617 (pmm) cc_final: 0.6078 (mmm) REVERT: Z 78 MET cc_start: 0.9007 (tpp) cc_final: 0.8679 (mmm) REVERT: Z 112 MET cc_start: 0.8418 (ptm) cc_final: 0.8075 (ptm) REVERT: a 22 TRP cc_start: 0.5967 (m100) cc_final: 0.5665 (m100) REVERT: a 87 MET cc_start: 0.5912 (mtp) cc_final: 0.5204 (ptt) REVERT: c 54 MET cc_start: 0.8539 (tpt) cc_final: 0.8178 (tpp) REVERT: c 57 MET cc_start: 0.7197 (pmm) cc_final: 0.6468 (pmm) REVERT: c 75 MET cc_start: 0.7109 (pmm) cc_final: 0.6730 (ptp) REVERT: c 248 MET cc_start: 0.8158 (mmp) cc_final: 0.7558 (mmp) REVERT: c 303 MET cc_start: 0.8917 (mmp) cc_final: 0.8667 (mtp) REVERT: d 255 MET cc_start: 0.7802 (mpp) cc_final: 0.7337 (mpp) REVERT: f 6 ARG cc_start: 0.7045 (mmt90) cc_final: 0.6553 (tmm160) REVERT: f 66 LYS cc_start: 0.7373 (tptp) cc_final: 0.6881 (pttm) REVERT: f 321 MET cc_start: 0.6742 (mmt) cc_final: 0.6298 (mtt) REVERT: f 675 PHE cc_start: 0.9329 (m-10) cc_final: 0.8933 (m-80) REVERT: f 751 TYR cc_start: 0.6989 (m-80) cc_final: 0.5263 (m-80) REVERT: f 761 MET cc_start: 0.5822 (tmm) cc_final: 0.5502 (ptm) REVERT: A 163 MET cc_start: 0.8560 (mmm) cc_final: 0.8060 (ppp) REVERT: A 164 MET cc_start: 0.8442 (ttm) cc_final: 0.7822 (tpp) REVERT: A 332 MET cc_start: 0.9006 (mmp) cc_final: 0.8591 (mmm) REVERT: B 78 PHE cc_start: 0.8195 (t80) cc_final: 0.7974 (t80) REVERT: B 85 MET cc_start: 0.0266 (mtt) cc_final: -0.0769 (ptt) REVERT: B 305 ILE cc_start: 0.8395 (mt) cc_final: 0.8169 (pt) REVERT: B 329 MET cc_start: 0.8070 (mpp) cc_final: 0.7741 (mpp) REVERT: C 383 PHE cc_start: 0.8778 (m-80) cc_final: 0.8413 (m-80) REVERT: D 204 MET cc_start: 0.8005 (tpp) cc_final: 0.7671 (tpt) REVERT: E 108 MET cc_start: 0.8243 (mmm) cc_final: 0.7402 (mmm) REVERT: E 232 MET cc_start: 0.8770 (mmm) cc_final: 0.8446 (mmm) REVERT: E 258 MET cc_start: 0.7703 (mtt) cc_final: 0.7478 (mtt) REVERT: E 276 ILE cc_start: 0.9168 (mt) cc_final: 0.8814 (pt) REVERT: F 175 MET cc_start: 0.7172 (mmm) cc_final: 0.6864 (mmm) REVERT: F 192 ASP cc_start: 0.8490 (p0) cc_final: 0.8265 (p0) REVERT: F 251 LEU cc_start: 0.8194 (tp) cc_final: 0.7621 (tt) REVERT: F 310 MET cc_start: 0.9025 (tmm) cc_final: 0.8564 (tmm) REVERT: F 421 MET cc_start: 0.9293 (mmm) cc_final: 0.8389 (tmm) REVERT: G 39 SER cc_start: 0.8821 (p) cc_final: 0.8342 (t) REVERT: G 80 MET cc_start: 0.8461 (mmm) cc_final: 0.7772 (mmm) REVERT: G 138 MET cc_start: 0.8638 (tpp) cc_final: 0.8280 (tpp) REVERT: G 209 ASP cc_start: 0.8896 (m-30) cc_final: 0.8316 (t0) REVERT: H 79 MET cc_start: 0.7789 (ptp) cc_final: 0.7426 (ptm) REVERT: H 219 ARG cc_start: 0.8084 (ttp-110) cc_final: 0.7583 (ttp-110) REVERT: I 60 PHE cc_start: 0.7977 (t80) cc_final: 0.7421 (t80) REVERT: I 116 ASP cc_start: 0.8817 (m-30) cc_final: 0.8554 (m-30) REVERT: I 213 ILE cc_start: 0.9619 (mp) cc_final: 0.9372 (tp) REVERT: J 71 MET cc_start: 0.9132 (tpt) cc_final: 0.8835 (tpt) REVERT: J 100 ASP cc_start: 0.8884 (t0) cc_final: 0.8577 (t0) REVERT: J 211 MET cc_start: 0.8341 (ttm) cc_final: 0.8124 (mtm) REVERT: L 103 LEU cc_start: 0.9604 (tp) cc_final: 0.9060 (pt) REVERT: L 140 MET cc_start: 0.8912 (ptm) cc_final: 0.8526 (ppp) REVERT: L 180 MET cc_start: 0.9049 (tpp) cc_final: 0.8720 (tpp) REVERT: M 181 MET cc_start: 0.8383 (mpp) cc_final: 0.8119 (mmt) REVERT: N 4 MET cc_start: 0.8976 (tpt) cc_final: 0.8346 (ttm) REVERT: N 116 MET cc_start: 0.9090 (mtp) cc_final: 0.8643 (mtp) REVERT: N 119 MET cc_start: 0.8429 (ppp) cc_final: 0.8108 (ppp) REVERT: N 120 MET cc_start: 0.9211 (ttp) cc_final: 0.8443 (ttp) REVERT: O 64 GLU cc_start: 0.9193 (tt0) cc_final: 0.8902 (tm-30) REVERT: O 84 LYS cc_start: 0.9243 (ttmm) cc_final: 0.8731 (mtpp) REVERT: O 153 ASN cc_start: 0.8703 (t0) cc_final: 0.8385 (t0) REVERT: O 157 GLU cc_start: 0.8663 (mt-10) cc_final: 0.8054 (mt-10) REVERT: P 50 TYR cc_start: 0.9263 (m-80) cc_final: 0.8743 (m-80) REVERT: P 56 LEU cc_start: 0.9209 (tp) cc_final: 0.8545 (tt) REVERT: P 146 MET cc_start: 0.8851 (mtp) cc_final: 0.8373 (mtp) REVERT: P 158 MET cc_start: 0.7167 (mtp) cc_final: 0.6745 (ttm) REVERT: Q 27 GLN cc_start: 0.9296 (tt0) cc_final: 0.8500 (tm-30) REVERT: R 4 LEU cc_start: 0.9204 (pp) cc_final: 0.8897 (tt) REVERT: R 45 MET cc_start: 0.8659 (ttp) cc_final: 0.8420 (ttp) REVERT: R 67 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9084 (tm-30) REVERT: R 93 MET cc_start: 0.9084 (mmt) cc_final: 0.8793 (mmm) REVERT: R 102 CYS cc_start: 0.9083 (m) cc_final: 0.8770 (p) REVERT: S 31 GLU cc_start: 0.8814 (tt0) cc_final: 0.8169 (tm-30) REVERT: S 172 MET cc_start: 0.9567 (mmp) cc_final: 0.8863 (mmm) REVERT: T 5 MET cc_start: 0.8981 (mmt) cc_final: 0.8658 (mmp) REVERT: T 26 MET cc_start: 0.8027 (mpp) cc_final: 0.7732 (mpp) REVERT: T 110 MET cc_start: 0.9320 (mtm) cc_final: 0.8820 (mpp) REVERT: T 127 MET cc_start: 0.8871 (ttp) cc_final: 0.8261 (ttp) REVERT: g 80 MET cc_start: 0.7614 (mmm) cc_final: 0.7246 (mmm) REVERT: g 83 MET cc_start: 0.8340 (mpp) cc_final: 0.7581 (mpp) REVERT: g 115 CYS cc_start: 0.9475 (m) cc_final: 0.9078 (t) REVERT: g 138 MET cc_start: 0.8696 (tpp) cc_final: 0.7630 (tpp) REVERT: h 121 TYR cc_start: 0.8002 (t80) cc_final: 0.7618 (t80) REVERT: h 150 ASP cc_start: 0.8950 (m-30) cc_final: 0.8478 (p0) REVERT: i 72 MET cc_start: 0.8757 (mtm) cc_final: 0.8490 (mtp) REVERT: j 71 MET cc_start: 0.8702 (tmm) cc_final: 0.8210 (tmm) REVERT: j 159 ASN cc_start: 0.8686 (t0) cc_final: 0.8381 (t0) REVERT: k 78 MET cc_start: 0.9113 (ptt) cc_final: 0.8894 (ptm) REVERT: k 141 LEU cc_start: 0.9735 (mp) cc_final: 0.9369 (mm) REVERT: k 149 LYS cc_start: 0.9559 (tppt) cc_final: 0.9280 (tptp) REVERT: k 162 PHE cc_start: 0.8249 (p90) cc_final: 0.7951 (p90) REVERT: k 189 MET cc_start: 0.8459 (mmm) cc_final: 0.8153 (mmm) REVERT: k 206 MET cc_start: 0.8107 (ptt) cc_final: 0.7590 (ptt) REVERT: k 215 ILE cc_start: 0.9518 (pt) cc_final: 0.8914 (mm) REVERT: l 92 CYS cc_start: 0.9022 (m) cc_final: 0.8746 (m) REVERT: l 185 ASN cc_start: 0.9076 (t0) cc_final: 0.8847 (t0) REVERT: m 181 MET cc_start: 0.9601 (pmm) cc_final: 0.9315 (pmm) REVERT: n 32 ASP cc_start: 0.8542 (m-30) cc_final: 0.7909 (t0) REVERT: n 39 ASP cc_start: 0.9339 (m-30) cc_final: 0.9126 (p0) REVERT: n 70 LEU cc_start: 0.9132 (tp) cc_final: 0.8905 (tp) REVERT: n 116 MET cc_start: 0.9003 (mtp) cc_final: 0.8628 (mmm) REVERT: o 64 GLU cc_start: 0.9422 (tt0) cc_final: 0.9119 (tm-30) REVERT: p 45 MET cc_start: 0.9341 (mmt) cc_final: 0.9074 (mmt) REVERT: p 90 MET cc_start: 0.9337 (ttm) cc_final: 0.8820 (tpt) REVERT: p 117 PHE cc_start: 0.8336 (p90) cc_final: 0.8118 (p90) REVERT: q 1 MET cc_start: 0.8474 (tpp) cc_final: 0.8122 (tpp) REVERT: q 69 MET cc_start: 0.9409 (mmm) cc_final: 0.9158 (mmm) REVERT: q 82 ASN cc_start: 0.8721 (t160) cc_final: 0.8389 (t0) REVERT: q 167 LEU cc_start: 0.9211 (tp) cc_final: 0.8941 (tp) REVERT: r 44 THR cc_start: 0.8510 (p) cc_final: 0.8084 (p) REVERT: r 67 GLU cc_start: 0.8757 (tt0) cc_final: 0.8081 (tt0) REVERT: r 90 TYR cc_start: 0.9525 (m-80) cc_final: 0.9136 (m-80) REVERT: r 100 MET cc_start: 0.8791 (mtp) cc_final: 0.8531 (mtp) REVERT: r 112 TYR cc_start: 0.8149 (m-10) cc_final: 0.7887 (m-10) REVERT: s 74 MET cc_start: 0.9310 (mtp) cc_final: 0.9006 (mtp) REVERT: s 172 MET cc_start: 0.9357 (mmm) cc_final: 0.9034 (mmm) REVERT: s 184 GLU cc_start: 0.9029 (tp30) cc_final: 0.8743 (tp30) REVERT: t 127 MET cc_start: 0.8934 (tmm) cc_final: 0.8655 (ttp) outliers start: 7 outliers final: 6 residues processed: 840 average time/residue: 0.9229 time to fit residues: 1362.1304 Evaluate side-chains 680 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 674 time to evaluate : 9.166 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1154 optimal weight: 4.9990 chunk 1216 optimal weight: 3.9990 chunk 1109 optimal weight: 7.9990 chunk 1182 optimal weight: 2.9990 chunk 1215 optimal weight: 8.9990 chunk 711 optimal weight: 0.5980 chunk 515 optimal weight: 7.9990 chunk 928 optimal weight: 7.9990 chunk 363 optimal weight: 8.9990 chunk 1068 optimal weight: 20.0000 chunk 1118 optimal weight: 0.9980 overall best weight: 2.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 91 ASN ** U 541 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 329 HIS ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 143 ASN ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 304 ASN ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 57 GLN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 33 ASN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN S 108 ASN ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 100 ASN h 112 GLN ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN q 82 ASN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7723 moved from start: 0.5263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 105662 Z= 0.195 Angle : 0.664 12.828 142907 Z= 0.336 Chirality : 0.044 0.412 16238 Planarity : 0.005 0.105 18485 Dihedral : 6.079 83.763 14654 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 17.32 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.64 % Favored : 91.28 % Rotamer: Outliers : 0.05 % Allowed : 0.70 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.19 (0.07), residues: 13236 helix: 0.46 (0.07), residues: 5928 sheet: -0.62 (0.12), residues: 1891 loop : -2.30 (0.08), residues: 5417 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP m 215 HIS 0.009 0.001 HIS a 35 PHE 0.045 0.002 PHE q 56 TYR 0.035 0.001 TYR J 21 ARG 0.012 0.000 ARG W 289 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 869 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 863 time to evaluate : 9.175 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: U 351 MET cc_start: 0.8333 (ptm) cc_final: 0.8113 (ppp) REVERT: U 675 MET cc_start: 0.8681 (mmm) cc_final: 0.8459 (mtp) REVERT: U 797 MET cc_start: 0.4555 (ppp) cc_final: 0.3155 (tpp) REVERT: U 875 PHE cc_start: 0.9067 (p90) cc_final: 0.8755 (m-80) REVERT: V 150 ARG cc_start: 0.7235 (ttp80) cc_final: 0.6829 (mmm160) REVERT: V 494 MET cc_start: 0.8216 (tmm) cc_final: 0.7795 (tpp) REVERT: W 1 MET cc_start: 0.6507 (pmm) cc_final: 0.6195 (pmm) REVERT: W 16 MET cc_start: 0.4598 (mmt) cc_final: 0.4134 (tpp) REVERT: W 73 MET cc_start: 0.7411 (mpp) cc_final: 0.7137 (mpp) REVERT: W 98 LYS cc_start: 0.6981 (mtmm) cc_final: 0.6774 (tmtt) REVERT: W 104 MET cc_start: 0.7540 (ppp) cc_final: 0.7299 (ppp) REVERT: W 230 MET cc_start: 0.9260 (mtp) cc_final: 0.8844 (mtt) REVERT: W 294 LYS cc_start: 0.8368 (ttmm) cc_final: 0.7914 (pttm) REVERT: W 315 MET cc_start: 0.6070 (ptt) cc_final: 0.5810 (ptt) REVERT: W 324 TYR cc_start: 0.7927 (m-80) cc_final: 0.7366 (m-10) REVERT: W 436 MET cc_start: 0.8515 (mmm) cc_final: 0.7709 (mmm) REVERT: W 453 HIS cc_start: 0.9318 (t70) cc_final: 0.9024 (t70) REVERT: X 236 PHE cc_start: 0.8483 (t80) cc_final: 0.7329 (t80) REVERT: X 266 ASP cc_start: 0.8647 (m-30) cc_final: 0.8085 (t70) REVERT: Y 30 GLU cc_start: 0.8809 (mp0) cc_final: 0.8539 (tm-30) REVERT: Y 104 MET cc_start: 0.4101 (tpp) cc_final: 0.3882 (tpp) REVERT: Y 182 VAL cc_start: 0.7057 (t) cc_final: 0.6558 (p) REVERT: Y 214 MET cc_start: 0.7548 (pmm) cc_final: 0.6015 (mmm) REVERT: Z 112 MET cc_start: 0.8439 (ptm) cc_final: 0.8142 (ptm) REVERT: a 87 MET cc_start: 0.5889 (mtp) cc_final: 0.5181 (ptt) REVERT: c 41 MET cc_start: 0.8972 (mpp) cc_final: 0.8472 (mmm) REVERT: c 54 MET cc_start: 0.8573 (tpt) cc_final: 0.8258 (tpp) REVERT: c 57 MET cc_start: 0.7197 (pmm) cc_final: 0.6394 (pmm) REVERT: c 75 MET cc_start: 0.7180 (pmm) cc_final: 0.6809 (ptp) REVERT: c 98 MET cc_start: 0.7547 (tpt) cc_final: 0.7046 (mmm) REVERT: c 303 MET cc_start: 0.8830 (mmp) cc_final: 0.8621 (mtp) REVERT: d 255 MET cc_start: 0.7978 (mpp) cc_final: 0.7518 (mpp) REVERT: f 6 ARG cc_start: 0.7006 (mmt90) cc_final: 0.6530 (tmm160) REVERT: f 66 LYS cc_start: 0.7375 (tptp) cc_final: 0.6878 (pttm) REVERT: f 297 MET cc_start: 0.8728 (tmm) cc_final: 0.8494 (tmm) REVERT: f 321 MET cc_start: 0.6762 (mmt) cc_final: 0.6397 (mtt) REVERT: f 477 MET cc_start: 0.8044 (mmp) cc_final: 0.7624 (mmm) REVERT: f 675 PHE cc_start: 0.9296 (m-10) cc_final: 0.8878 (m-80) REVERT: f 751 TYR cc_start: 0.6956 (m-80) cc_final: 0.5508 (m-80) REVERT: f 761 MET cc_start: 0.5703 (tmm) cc_final: 0.5315 (ptm) REVERT: A 163 MET cc_start: 0.8610 (mmm) cc_final: 0.8019 (ppp) REVERT: A 164 MET cc_start: 0.8321 (ttm) cc_final: 0.7824 (tpp) REVERT: A 332 MET cc_start: 0.8954 (mmp) cc_final: 0.8519 (mmm) REVERT: B 78 PHE cc_start: 0.8194 (t80) cc_final: 0.7968 (t80) REVERT: B 85 MET cc_start: 0.0319 (mtt) cc_final: -0.0570 (ptt) REVERT: B 305 ILE cc_start: 0.8467 (mt) cc_final: 0.8225 (pt) REVERT: B 329 MET cc_start: 0.8011 (mpp) cc_final: 0.7641 (mpp) REVERT: C 61 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8673 (mt-10) REVERT: C 383 PHE cc_start: 0.8777 (m-80) cc_final: 0.8367 (m-80) REVERT: D 214 MET cc_start: 0.8528 (mtp) cc_final: 0.8322 (mtp) REVERT: D 246 MET cc_start: 0.9345 (tmm) cc_final: 0.9006 (tmm) REVERT: E 108 MET cc_start: 0.8236 (mmm) cc_final: 0.7407 (mmm) REVERT: E 232 MET cc_start: 0.8807 (mmm) cc_final: 0.8425 (mmm) REVERT: E 258 MET cc_start: 0.7621 (mtt) cc_final: 0.7369 (mtt) REVERT: E 276 ILE cc_start: 0.9133 (mt) cc_final: 0.8682 (pt) REVERT: E 277 MET cc_start: 0.8609 (mmp) cc_final: 0.8313 (mmm) REVERT: F 175 MET cc_start: 0.7097 (mmm) cc_final: 0.6795 (mmm) REVERT: F 185 TYR cc_start: 0.8892 (m-80) cc_final: 0.8616 (m-80) REVERT: F 251 LEU cc_start: 0.8166 (tp) cc_final: 0.7620 (tt) REVERT: F 310 MET cc_start: 0.9128 (tmm) cc_final: 0.8610 (tmm) REVERT: F 421 MET cc_start: 0.9277 (mmm) cc_final: 0.8367 (tmm) REVERT: G 39 SER cc_start: 0.8805 (p) cc_final: 0.8322 (t) REVERT: G 80 MET cc_start: 0.8486 (mmm) cc_final: 0.7821 (mmm) REVERT: G 113 MET cc_start: 0.8638 (mmt) cc_final: 0.8241 (mmm) REVERT: G 138 MET cc_start: 0.8549 (tpp) cc_final: 0.8192 (tpp) REVERT: G 209 ASP cc_start: 0.8915 (m-30) cc_final: 0.8324 (t0) REVERT: H 64 LYS cc_start: 0.8664 (mmtp) cc_final: 0.8160 (mmmm) REVERT: H 79 MET cc_start: 0.7812 (ptp) cc_final: 0.7444 (ptm) REVERT: H 119 GLN cc_start: 0.9474 (tm-30) cc_final: 0.9256 (tm-30) REVERT: H 219 ARG cc_start: 0.8158 (ttp-110) cc_final: 0.7663 (ttp-110) REVERT: I 60 PHE cc_start: 0.7940 (t80) cc_final: 0.7375 (t80) REVERT: I 72 MET cc_start: 0.8745 (mmt) cc_final: 0.8379 (mmt) REVERT: I 116 ASP cc_start: 0.8784 (m-30) cc_final: 0.8552 (m-30) REVERT: I 213 ILE cc_start: 0.9603 (mp) cc_final: 0.9353 (tp) REVERT: J 71 MET cc_start: 0.9141 (tpt) cc_final: 0.8843 (tpt) REVERT: J 100 ASP cc_start: 0.8977 (t0) cc_final: 0.8694 (t0) REVERT: J 211 MET cc_start: 0.8359 (ttm) cc_final: 0.8017 (mtm) REVERT: K 206 MET cc_start: 0.8696 (ptm) cc_final: 0.7678 (ppp) REVERT: L 103 LEU cc_start: 0.9580 (tp) cc_final: 0.8989 (pt) REVERT: L 140 MET cc_start: 0.8876 (ptm) cc_final: 0.8440 (ppp) REVERT: L 180 MET cc_start: 0.9050 (tpp) cc_final: 0.8706 (tpp) REVERT: M 50 GLU cc_start: 0.9148 (tt0) cc_final: 0.7970 (pt0) REVERT: M 181 MET cc_start: 0.8357 (mpp) cc_final: 0.8054 (mmt) REVERT: N 4 MET cc_start: 0.8959 (tpt) cc_final: 0.8390 (ttm) REVERT: N 116 MET cc_start: 0.9061 (mtp) cc_final: 0.8621 (mtp) REVERT: N 119 MET cc_start: 0.8465 (ppp) cc_final: 0.8185 (ppp) REVERT: N 120 MET cc_start: 0.9186 (ttp) cc_final: 0.8397 (ttp) REVERT: O 64 GLU cc_start: 0.9154 (tt0) cc_final: 0.8872 (tm-30) REVERT: O 153 ASN cc_start: 0.8597 (t0) cc_final: 0.8274 (t0) REVERT: O 157 GLU cc_start: 0.8613 (mt-10) cc_final: 0.7987 (mt-10) REVERT: P 50 TYR cc_start: 0.9260 (m-80) cc_final: 0.8713 (m-80) REVERT: P 56 LEU cc_start: 0.9224 (tp) cc_final: 0.8585 (tt) REVERT: P 146 MET cc_start: 0.8628 (mtp) cc_final: 0.8052 (mtp) REVERT: P 158 MET cc_start: 0.6996 (mtp) cc_final: 0.6674 (ttm) REVERT: Q 27 GLN cc_start: 0.9240 (tt0) cc_final: 0.8457 (tm-30) REVERT: R 4 LEU cc_start: 0.9174 (pp) cc_final: 0.8954 (tt) REVERT: R 45 MET cc_start: 0.8601 (ttp) cc_final: 0.8369 (ttp) REVERT: R 67 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9087 (tm-30) REVERT: R 93 MET cc_start: 0.9093 (mmt) cc_final: 0.8805 (mmm) REVERT: R 102 CYS cc_start: 0.9091 (m) cc_final: 0.8759 (p) REVERT: R 139 MET cc_start: 0.7631 (tmm) cc_final: 0.7416 (tmm) REVERT: S 31 GLU cc_start: 0.8815 (tt0) cc_final: 0.8156 (tm-30) REVERT: S 172 MET cc_start: 0.9603 (mmp) cc_final: 0.8872 (mmm) REVERT: T 5 MET cc_start: 0.8984 (mmt) cc_final: 0.8659 (mmp) REVERT: T 43 MET cc_start: 0.8333 (tpp) cc_final: 0.8009 (mmm) REVERT: T 96 MET cc_start: 0.9488 (mmm) cc_final: 0.8759 (mmm) REVERT: T 110 MET cc_start: 0.9354 (mtm) cc_final: 0.8765 (mpp) REVERT: T 127 MET cc_start: 0.8959 (ttp) cc_final: 0.8138 (ttp) REVERT: g 80 MET cc_start: 0.7689 (mmm) cc_final: 0.7353 (mmm) REVERT: g 83 MET cc_start: 0.8393 (mpp) cc_final: 0.7583 (mpp) REVERT: g 96 TYR cc_start: 0.9275 (t80) cc_final: 0.8849 (t80) REVERT: g 113 MET cc_start: 0.9153 (mmt) cc_final: 0.8872 (mmt) REVERT: g 115 CYS cc_start: 0.9448 (m) cc_final: 0.9128 (t) REVERT: g 138 MET cc_start: 0.8674 (tpp) cc_final: 0.7615 (tpp) REVERT: h 121 TYR cc_start: 0.7955 (t80) cc_final: 0.7609 (t80) REVERT: h 150 ASP cc_start: 0.8948 (m-30) cc_final: 0.8460 (p0) REVERT: i 72 MET cc_start: 0.8781 (mtm) cc_final: 0.8579 (mtp) REVERT: j 71 MET cc_start: 0.8565 (tmm) cc_final: 0.8078 (tmm) REVERT: j 118 TYR cc_start: 0.7992 (t80) cc_final: 0.7709 (t80) REVERT: j 159 ASN cc_start: 0.8865 (t0) cc_final: 0.8571 (t0) REVERT: k 78 MET cc_start: 0.9075 (ptt) cc_final: 0.8836 (ptm) REVERT: k 107 MET cc_start: 0.9052 (mmt) cc_final: 0.8791 (mmt) REVERT: k 206 MET cc_start: 0.8105 (ptt) cc_final: 0.7499 (ptt) REVERT: k 215 ILE cc_start: 0.9535 (pt) cc_final: 0.8955 (mm) REVERT: l 41 LYS cc_start: 0.8810 (ptpp) cc_final: 0.8490 (ptpp) REVERT: l 185 ASN cc_start: 0.9066 (t0) cc_final: 0.8828 (t0) REVERT: m 181 MET cc_start: 0.9566 (pmm) cc_final: 0.9303 (pmm) REVERT: n 32 ASP cc_start: 0.8549 (m-30) cc_final: 0.7856 (t0) REVERT: n 39 ASP cc_start: 0.9338 (m-30) cc_final: 0.9110 (p0) REVERT: n 70 LEU cc_start: 0.9138 (tp) cc_final: 0.8926 (tp) REVERT: n 116 MET cc_start: 0.8976 (mtp) cc_final: 0.8611 (mmm) REVERT: o 22 GLU cc_start: 0.8955 (tm-30) cc_final: 0.8750 (tm-30) REVERT: o 64 GLU cc_start: 0.9386 (tt0) cc_final: 0.9062 (tm-30) REVERT: p 12 MET cc_start: 0.8292 (ttm) cc_final: 0.8028 (ttm) REVERT: p 45 MET cc_start: 0.9322 (mmt) cc_final: 0.9091 (mmt) REVERT: p 90 MET cc_start: 0.9354 (ttm) cc_final: 0.8906 (tpt) REVERT: p 146 MET cc_start: 0.8580 (mtt) cc_final: 0.8181 (mtp) REVERT: q 1 MET cc_start: 0.8509 (tpp) cc_final: 0.8178 (tpp) REVERT: q 69 MET cc_start: 0.9337 (mmm) cc_final: 0.9059 (mmm) REVERT: q 82 ASN cc_start: 0.8651 (t160) cc_final: 0.8365 (t0) REVERT: r 67 GLU cc_start: 0.8748 (tt0) cc_final: 0.8088 (tt0) REVERT: r 90 TYR cc_start: 0.9496 (m-80) cc_final: 0.9178 (m-80) REVERT: r 112 TYR cc_start: 0.8014 (m-10) cc_final: 0.7779 (m-10) REVERT: s 158 MET cc_start: 0.6036 (pmm) cc_final: 0.5798 (pmm) REVERT: s 172 MET cc_start: 0.9326 (mmm) cc_final: 0.9008 (mmm) REVERT: s 184 GLU cc_start: 0.9077 (tp30) cc_final: 0.8634 (tp30) REVERT: t 127 MET cc_start: 0.8904 (tmm) cc_final: 0.8586 (ttp) outliers start: 6 outliers final: 6 residues processed: 869 average time/residue: 0.9049 time to fit residues: 1376.3905 Evaluate side-chains 696 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 690 time to evaluate : 9.087 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1178 optimal weight: 8.9990 chunk 776 optimal weight: 8.9990 chunk 1250 optimal weight: 10.0000 chunk 763 optimal weight: 6.9990 chunk 593 optimal weight: 9.9990 chunk 869 optimal weight: 10.0000 chunk 1312 optimal weight: 2.9990 chunk 1207 optimal weight: 10.0000 chunk 1044 optimal weight: 4.9990 chunk 108 optimal weight: 5.9990 chunk 807 optimal weight: 9.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 322 HIS ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 152 HIS a 227 ASN a 249 GLN ** a 332 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 148 GLN ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 782 HIS ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 197 HIS ** A 304 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 HIS ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN B 315 GLN ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 57 GLN ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 208 HIS ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 65 GLN R 38 ASN S 160 ASN g 90 GLN g 100 ASN ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 79 ASN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 152 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7780 moved from start: 0.5482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 105662 Z= 0.311 Angle : 0.739 11.821 142907 Z= 0.378 Chirality : 0.046 0.342 16238 Planarity : 0.005 0.105 18485 Dihedral : 6.257 87.641 14654 Min Nonbonded Distance : 1.844 Molprobity Statistics. All-atom Clashscore : 20.88 Ramachandran Plot: Outliers : 0.10 % Allowed : 9.60 % Favored : 90.31 % Rotamer: Outliers : 0.07 % Allowed : 0.41 % Favored : 99.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.38 (0.07), residues: 13236 helix: 0.27 (0.07), residues: 5986 sheet: -0.70 (0.12), residues: 1893 loop : -2.39 (0.08), residues: 5357 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.092 0.002 TRP m 215 HIS 0.008 0.001 HIS B 154 PHE 0.052 0.002 PHE q 56 TYR 0.036 0.002 TYR J 21 ARG 0.010 0.001 ARG W 289 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26472 Ramachandran restraints generated. 13236 Oldfield, 0 Emsley, 13236 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 805 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 797 time to evaluate : 9.518 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: U 351 MET cc_start: 0.8345 (ptm) cc_final: 0.8144 (ppp) REVERT: U 556 MET cc_start: 0.5177 (tpt) cc_final: 0.4884 (tpt) REVERT: U 588 MET cc_start: 0.7557 (tmm) cc_final: 0.7255 (ppp) REVERT: U 675 MET cc_start: 0.8766 (mmm) cc_final: 0.8510 (mtp) REVERT: U 797 MET cc_start: 0.4616 (ppp) cc_final: 0.3201 (tpp) REVERT: U 875 PHE cc_start: 0.9038 (p90) cc_final: 0.8756 (m-10) REVERT: V 150 ARG cc_start: 0.7127 (ttp80) cc_final: 0.6717 (mmm160) REVERT: W 1 MET cc_start: 0.6044 (pmm) cc_final: 0.5678 (pmm) REVERT: W 16 MET cc_start: 0.4344 (mmt) cc_final: 0.3842 (tpp) REVERT: W 73 MET cc_start: 0.7474 (mpp) cc_final: 0.7189 (mpp) REVERT: W 98 LYS cc_start: 0.7046 (mtmm) cc_final: 0.6808 (tmtt) REVERT: W 104 MET cc_start: 0.7416 (ppp) cc_final: 0.7148 (ppp) REVERT: W 230 MET cc_start: 0.9280 (mtp) cc_final: 0.8809 (mtt) REVERT: W 294 LYS cc_start: 0.8411 (ttmm) cc_final: 0.7942 (pttm) REVERT: W 312 MET cc_start: 0.4349 (mmp) cc_final: 0.3550 (mmp) REVERT: W 315 MET cc_start: 0.6124 (ptt) cc_final: 0.5888 (ptt) REVERT: W 324 TYR cc_start: 0.8055 (m-80) cc_final: 0.7525 (m-10) REVERT: W 436 MET cc_start: 0.8620 (mmm) cc_final: 0.7741 (mmm) REVERT: W 453 HIS cc_start: 0.9369 (t70) cc_final: 0.9010 (t70) REVERT: X 99 MET cc_start: 0.4570 (mmt) cc_final: 0.4278 (mmm) REVERT: X 123 THR cc_start: 0.7340 (p) cc_final: 0.7130 (p) REVERT: X 236 PHE cc_start: 0.8584 (t80) cc_final: 0.7438 (t80) REVERT: X 266 ASP cc_start: 0.8677 (m-30) cc_final: 0.8006 (t70) REVERT: X 407 MET cc_start: 0.7511 (mmm) cc_final: 0.7031 (mtt) REVERT: Y 50 MET cc_start: 0.4282 (mmp) cc_final: 0.3889 (mmp) REVERT: Y 104 MET cc_start: 0.4254 (tpp) cc_final: 0.4027 (tpp) REVERT: Y 182 VAL cc_start: 0.7114 (t) cc_final: 0.6596 (p) REVERT: Z 78 MET cc_start: 0.8900 (mmp) cc_final: 0.8526 (mmm) REVERT: Z 112 MET cc_start: 0.8458 (ptm) cc_final: 0.8147 (ptm) REVERT: a 87 MET cc_start: 0.5936 (mtp) cc_final: 0.5200 (ptt) REVERT: c 54 MET cc_start: 0.8546 (tpt) cc_final: 0.8203 (tpp) REVERT: c 57 MET cc_start: 0.7007 (pmm) cc_final: 0.6018 (pmm) REVERT: c 75 MET cc_start: 0.7152 (pmm) cc_final: 0.6777 (ptp) REVERT: c 248 MET cc_start: 0.7870 (mmp) cc_final: 0.7395 (mmp) REVERT: c 303 MET cc_start: 0.8861 (mmp) cc_final: 0.8594 (mtp) REVERT: d 255 MET cc_start: 0.7938 (mpp) cc_final: 0.7482 (mpp) REVERT: f 6 ARG cc_start: 0.6307 (mmt90) cc_final: 0.5981 (tmm160) REVERT: f 58 MET cc_start: 0.4374 (mmm) cc_final: 0.4168 (mmm) REVERT: f 321 MET cc_start: 0.6687 (mmt) cc_final: 0.6231 (mtt) REVERT: f 675 PHE cc_start: 0.9313 (m-10) cc_final: 0.8929 (m-80) REVERT: f 751 TYR cc_start: 0.7077 (m-80) cc_final: 0.5579 (m-80) REVERT: f 761 MET cc_start: 0.5818 (tmm) cc_final: 0.5572 (ptm) REVERT: A 163 MET cc_start: 0.8658 (mmm) cc_final: 0.8143 (ppp) REVERT: A 164 MET cc_start: 0.8418 (ttm) cc_final: 0.7863 (tpp) REVERT: B 85 MET cc_start: 0.0393 (mtt) cc_final: -0.0925 (ptt) REVERT: B 305 ILE cc_start: 0.8447 (mt) cc_final: 0.8227 (pt) REVERT: B 329 MET cc_start: 0.8084 (mpp) cc_final: 0.7731 (mpp) REVERT: D 246 MET cc_start: 0.9409 (tmm) cc_final: 0.9123 (tmm) REVERT: E 232 MET cc_start: 0.8812 (mmm) cc_final: 0.8466 (mmm) REVERT: E 258 MET cc_start: 0.7767 (mtt) cc_final: 0.7511 (mtt) REVERT: E 275 MET cc_start: 0.8909 (mmp) cc_final: 0.8692 (mmm) REVERT: E 276 ILE cc_start: 0.9167 (mt) cc_final: 0.8745 (pt) REVERT: F 175 MET cc_start: 0.7259 (mmm) cc_final: 0.6934 (mmm) REVERT: F 251 LEU cc_start: 0.8310 (tp) cc_final: 0.7713 (tt) REVERT: F 310 MET cc_start: 0.9036 (tmm) cc_final: 0.8568 (tmm) REVERT: F 421 MET cc_start: 0.9308 (mmm) cc_final: 0.8392 (tmm) REVERT: G 39 SER cc_start: 0.8881 (p) cc_final: 0.8459 (t) REVERT: G 80 MET cc_start: 0.8382 (mmm) cc_final: 0.7669 (mmm) REVERT: G 138 MET cc_start: 0.8595 (tpp) cc_final: 0.8233 (tpp) REVERT: G 209 ASP cc_start: 0.8914 (m-30) cc_final: 0.8469 (t0) REVERT: H 79 MET cc_start: 0.7837 (ptp) cc_final: 0.7473 (ptm) REVERT: H 156 PHE cc_start: 0.8858 (m-10) cc_final: 0.8651 (m-10) REVERT: I 60 PHE cc_start: 0.8105 (t80) cc_final: 0.7620 (t80) REVERT: I 72 MET cc_start: 0.8680 (mmt) cc_final: 0.8356 (mmt) REVERT: I 151 ASP cc_start: 0.8370 (m-30) cc_final: 0.8166 (m-30) REVERT: J 71 MET cc_start: 0.9176 (tpt) cc_final: 0.8875 (tpt) REVERT: J 100 ASP cc_start: 0.8945 (t0) cc_final: 0.8602 (t0) REVERT: K 206 MET cc_start: 0.8532 (ptm) cc_final: 0.7621 (ppp) REVERT: L 103 LEU cc_start: 0.9542 (tp) cc_final: 0.9059 (pt) REVERT: L 180 MET cc_start: 0.9072 (tpp) cc_final: 0.8793 (tpp) REVERT: M 181 MET cc_start: 0.8407 (mpp) cc_final: 0.8120 (mmt) REVERT: N 4 MET cc_start: 0.8953 (tpt) cc_final: 0.8444 (ttm) REVERT: N 116 MET cc_start: 0.9102 (mtp) cc_final: 0.8643 (mtp) REVERT: N 119 MET cc_start: 0.8426 (ppp) cc_final: 0.8166 (ppp) REVERT: N 120 MET cc_start: 0.9165 (ttp) cc_final: 0.8424 (ttp) REVERT: O 64 GLU cc_start: 0.9192 (tt0) cc_final: 0.8913 (tm-30) REVERT: O 153 ASN cc_start: 0.8674 (t0) cc_final: 0.8333 (t0) REVERT: O 157 GLU cc_start: 0.8691 (mt-10) cc_final: 0.8072 (mt-10) REVERT: P 12 MET cc_start: 0.8801 (ttm) cc_final: 0.7577 (mtm) REVERT: P 34 MET cc_start: 0.9186 (ppp) cc_final: 0.8965 (ppp) REVERT: P 50 TYR cc_start: 0.9271 (m-80) cc_final: 0.8863 (m-80) REVERT: P 56 LEU cc_start: 0.9341 (tp) cc_final: 0.8721 (tt) REVERT: Q 27 GLN cc_start: 0.9236 (tt0) cc_final: 0.8578 (tm-30) REVERT: Q 118 MET cc_start: 0.9016 (mmm) cc_final: 0.8805 (mmm) REVERT: R 4 LEU cc_start: 0.9235 (pp) cc_final: 0.8978 (tt) REVERT: R 45 MET cc_start: 0.8631 (ttp) cc_final: 0.8397 (ttp) REVERT: R 56 GLU cc_start: 0.9047 (mp0) cc_final: 0.8570 (mp0) REVERT: R 67 GLU cc_start: 0.9356 (tm-30) cc_final: 0.9086 (tm-30) REVERT: R 93 MET cc_start: 0.9103 (mmt) cc_final: 0.8824 (mmm) REVERT: R 102 CYS cc_start: 0.9084 (m) cc_final: 0.8772 (p) REVERT: S 31 GLU cc_start: 0.8803 (tt0) cc_final: 0.8140 (tm-30) REVERT: S 91 MET cc_start: 0.9071 (ppp) cc_final: 0.8858 (ppp) REVERT: S 172 MET cc_start: 0.9623 (mmp) cc_final: 0.8883 (mmm) REVERT: T 5 MET cc_start: 0.8989 (mmt) cc_final: 0.8525 (mmm) REVERT: T 26 MET cc_start: 0.8048 (mpp) cc_final: 0.7769 (mpp) REVERT: T 96 MET cc_start: 0.9501 (mmm) cc_final: 0.8682 (mmm) REVERT: T 110 MET cc_start: 0.9323 (mtm) cc_final: 0.8770 (mpp) REVERT: T 127 MET cc_start: 0.8867 (ttp) cc_final: 0.7967 (ttp) REVERT: g 33 ASN cc_start: 0.9252 (t0) cc_final: 0.9010 (p0) REVERT: g 80 MET cc_start: 0.7721 (mmm) cc_final: 0.7225 (mmm) REVERT: g 83 MET cc_start: 0.8579 (mpp) cc_final: 0.7739 (mpp) REVERT: g 113 MET cc_start: 0.9192 (mmt) cc_final: 0.8913 (mmt) REVERT: g 115 CYS cc_start: 0.9466 (m) cc_final: 0.9111 (t) REVERT: g 138 MET cc_start: 0.8463 (tpp) cc_final: 0.8206 (tpp) REVERT: h 121 TYR cc_start: 0.8330 (t80) cc_final: 0.8015 (t80) REVERT: h 150 ASP cc_start: 0.8909 (m-30) cc_final: 0.8472 (p0) REVERT: h 166 ASN cc_start: 0.8875 (m110) cc_final: 0.8673 (m110) REVERT: i 72 MET cc_start: 0.8714 (mtm) cc_final: 0.8465 (mtp) REVERT: j 118 TYR cc_start: 0.8107 (t80) cc_final: 0.7769 (t80) REVERT: j 159 ASN cc_start: 0.8281 (t0) cc_final: 0.7774 (t0) REVERT: k 59 MET cc_start: 0.7887 (ptp) cc_final: 0.7650 (ptp) REVERT: k 78 MET cc_start: 0.9099 (ptt) cc_final: 0.8821 (ptm) REVERT: k 95 GLU cc_start: 0.9470 (tp30) cc_final: 0.8958 (tm-30) REVERT: k 141 LEU cc_start: 0.9731 (mp) cc_final: 0.9313 (mm) REVERT: k 162 PHE cc_start: 0.8356 (p90) cc_final: 0.8096 (p90) REVERT: k 189 MET cc_start: 0.8522 (mmm) cc_final: 0.8280 (mmm) REVERT: k 206 MET cc_start: 0.8220 (ptt) cc_final: 0.7630 (ptt) REVERT: k 215 ILE cc_start: 0.9553 (pt) cc_final: 0.8945 (mm) REVERT: l 180 MET cc_start: 0.9074 (mmm) cc_final: 0.8360 (tpp) REVERT: l 185 ASN cc_start: 0.9051 (t0) cc_final: 0.8825 (t0) REVERT: m 181 MET cc_start: 0.9573 (pmm) cc_final: 0.9287 (pmm) REVERT: n 4 MET cc_start: 0.9175 (mmm) cc_final: 0.8904 (mmm) REVERT: n 32 ASP cc_start: 0.8585 (m-30) cc_final: 0.7935 (t0) REVERT: n 39 ASP cc_start: 0.9337 (m-30) cc_final: 0.9125 (p0) REVERT: n 70 LEU cc_start: 0.9136 (tp) cc_final: 0.8922 (tp) REVERT: n 116 MET cc_start: 0.9027 (mtp) cc_final: 0.8623 (mmm) REVERT: o 22 GLU cc_start: 0.8906 (tm-30) cc_final: 0.8577 (tm-30) REVERT: o 64 GLU cc_start: 0.9493 (tt0) cc_final: 0.9145 (tm-30) REVERT: p 14 MET cc_start: 0.9040 (ttp) cc_final: 0.8374 (tmm) REVERT: p 90 MET cc_start: 0.9403 (ttm) cc_final: 0.8880 (tpt) REVERT: p 117 PHE cc_start: 0.8394 (p90) cc_final: 0.8188 (p90) REVERT: q 1 MET cc_start: 0.8639 (tpp) cc_final: 0.8322 (tpp) REVERT: q 69 MET cc_start: 0.9346 (mmm) cc_final: 0.9068 (mmm) REVERT: q 82 ASN cc_start: 0.8648 (t0) cc_final: 0.8388 (t0) REVERT: r 67 GLU cc_start: 0.8751 (tt0) cc_final: 0.8103 (tt0) REVERT: r 90 TYR cc_start: 0.9503 (m-80) cc_final: 0.9067 (m-80) REVERT: r 100 MET cc_start: 0.8814 (mtp) cc_final: 0.8565 (mtp) REVERT: r 112 TYR cc_start: 0.8122 (m-10) cc_final: 0.7891 (m-10) REVERT: s 74 MET cc_start: 0.9309 (mtp) cc_final: 0.8967 (mtm) REVERT: s 172 MET cc_start: 0.9380 (mmm) cc_final: 0.9051 (mmm) REVERT: s 184 GLU cc_start: 0.9111 (tp30) cc_final: 0.8832 (tp30) outliers start: 8 outliers final: 6 residues processed: 805 average time/residue: 0.9192 time to fit residues: 1307.4138 Evaluate side-chains 667 residues out of total 11376 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 661 time to evaluate : 9.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 640 optimal weight: 10.0000 chunk 829 optimal weight: 6.9990 chunk 1112 optimal weight: 2.9990 chunk 320 optimal weight: 20.0000 chunk 963 optimal weight: 10.0000 chunk 154 optimal weight: 0.8980 chunk 290 optimal weight: 6.9990 chunk 1046 optimal weight: 3.9990 chunk 437 optimal weight: 40.0000 chunk 1074 optimal weight: 7.9990 chunk 132 optimal weight: 6.9990 overall best weight: 4.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 304 ASN B 81 ASN B 84 GLN ** B 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN B 277 HIS ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 57 GLN ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 100 ASN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 ASN ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 100 ASN ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 154 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 201 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 82 ASN ** t 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3688 r_free = 0.3688 target = 0.066727 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.048899 restraints weight = 656031.981| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3239 r_free = 0.3239 target = 0.050163 restraints weight = 336223.734| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3261 r_free = 0.3261 target = 0.050935 restraints weight = 207876.837| |-----------------------------------------------------------------------------| r_work (final): 0.3202 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3202 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3202 r_free = 0.3202 target_work(ls_wunit_k1) = 0.048 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3201 r_free = 0.3201 target_work(ls_wunit_k1) = 0.048 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 9 | |-----------------------------------------------------------------------------| r_final: 0.3201 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 0.5610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 105662 Z= 0.249 Angle : 0.702 12.864 142907 Z= 0.357 Chirality : 0.045 0.422 16238 Planarity : 0.005 0.102 18485 Dihedral : 6.156 83.456 14654 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 19.12 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.96 % Favored : 90.95 % Rotamer: Outliers : 0.05 % Allowed : 0.51 % Favored : 99.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.07), residues: 13236 helix: 0.35 (0.07), residues: 5961 sheet: -0.69 (0.12), residues: 1878 loop : -2.34 (0.08), residues: 5397 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.060 0.002 TRP m 215 HIS 0.012 0.001 HIS k 99 PHE 0.050 0.002 PHE q 56 TYR 0.037 0.002 TYR J 21 ARG 0.014 0.001 ARG B 80 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 25371.30 seconds wall clock time: 448 minutes 29.95 seconds (26909.95 seconds total)