Starting phenix.real_space_refine on Fri Feb 23 10:36:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mse_9218/02_2024/6mse_9218_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mse_9218/02_2024/6mse_9218.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mse_9218/02_2024/6mse_9218.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mse_9218/02_2024/6mse_9218.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mse_9218/02_2024/6mse_9218_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6mse_9218/02_2024/6mse_9218_updated.pdb" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 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 605 5.16 5 C 66319 2.51 5 N 18072 2.21 5 O 20049 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 TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 361": "NH1" <-> "NH2" 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 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 ARG 104": "NH1" <-> "NH2" 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 ARG 287": "NH1" <-> "NH2" Residue "E ARG 255": "NH1" <-> "NH2" Residue "F ARG 117": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F GLU 299": "OE1" <-> "OE2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "u ARG 42": "NH1" <-> "NH2" Residue "u ARG 72": "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 PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 105062 Number of models: 1 Model: "" Number of chains: 54 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: {'CIS': 1, 'PTRANS': 8, 'TRANS': 446} 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: 2260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2260 Classifications: {'peptide': 287} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 275} 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: "e" Number of atoms: 334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 334 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 38} Chain breaks: 1 Chain: "f" Number of atoms: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'CIS': 3, 'PCIS': 1, 'PTRANS': 33, 'TRANS': 851} 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: 3086 Number of conformers: 1 Conformer: "" Number of residues, atoms: 395, 3086 Classifications: {'peptide': 395} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 20, 'TRANS': 374} 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: 2978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 381, 2978 Classifications: {'peptide': 381} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 364} 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: 3097 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 3097 Classifications: {'peptide': 389} Link IDs: {'PTRANS': 19, 'TRANS': 369} Chain: "F" Number of atoms: 3251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3251 Classifications: {'peptide': 415} Link IDs: {'PTRANS': 18, 'TRANS': 396} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "u" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 603 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 3, 'TRANS': 72} Chain: "v" Number of atoms: 143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 143 Classifications: {'peptide': 28} Incomplete info: {'backbone_only': 1, 'truncation_to_alanine': 26} Link IDs: {'TRANS': 27} Unresolved non-hydrogen bonds: 55 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'UNK:plan-1': 27} Unresolved non-hydrogen planarities: 27 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: "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: 40.98, per 1000 atoms: 0.39 Number of scatterers: 105062 At special positions: 0 Unit cell: (352.775, 223.31, 215.775, 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 605 16.00 P 13 15.00 Mg 3 11.99 O 20049 8.00 N 18072 7.00 C 66319 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=2.02 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " distance=2.02 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.11 Conformation dependent library (CDL) restraints added in 14.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25216 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: 499 helices and 82 sheets defined 55.4% alpha, 13.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 51.48 Creating SS restraints... Processing helix chain 'U' and resid 7 through 14 removed outlier: 5.118A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N LEU U 12 " --> pdb=" O ILE U 8 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP U 13 " --> pdb=" O ILE U 9 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N GLU U 14 " --> pdb=" O SER U 10 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 7 through 14' Processing helix chain 'U' and resid 16 through 31 removed outlier: 3.742A pdb=" N PHE U 22 " --> pdb=" O GLN U 18 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N HIS U 25 " --> pdb=" O GLU U 21 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 42 removed outlier: 3.609A pdb=" N ILE U 38 " --> pdb=" O PHE U 34 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER U 39 " --> pdb=" O TRP U 35 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLU U 40 " --> pdb=" O ALA U 36 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N SER U 41 " --> pdb=" O GLU U 37 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VAL U 42 " --> pdb=" O ILE U 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 34 through 42' Processing helix chain 'U' and resid 43 through 52 removed outlier: 4.067A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N GLU U 52 " --> pdb=" O LEU U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 removed outlier: 3.589A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 4.456A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 92 removed outlier: 3.980A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N ASP U 92 " --> pdb=" O PHE U 88 " (cutoff:3.500A) Processing helix chain 'U' and resid 95 through 119 removed outlier: 4.635A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ILE U 100 " --> pdb=" O TYR U 96 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU U 118 " --> pdb=" O GLU U 114 " (cutoff:3.500A) Proline residue: U 119 - end of helix Processing helix chain 'U' and resid 127 through 145 removed outlier: 4.150A pdb=" N ILE U 133 " --> pdb=" O ARG U 129 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS U 136 " --> pdb=" O GLY U 132 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 4.044A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ALA U 154 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU U 156 " --> pdb=" O GLY U 152 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 4.032A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 187 removed outlier: 3.925A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) Processing helix chain 'U' and resid 190 through 209 removed outlier: 3.929A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N VAL U 200 " --> pdb=" O LYS U 196 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU U 201 " --> pdb=" O VAL U 197 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TYR U 205 " --> pdb=" O LEU U 201 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N GLU U 209 " --> pdb=" O TYR U 205 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 4.348A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N PHE U 222 " --> pdb=" O GLN U 218 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 3.990A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 256 removed outlier: 4.651A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 4.973A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 329 removed outlier: 4.605A pdb=" N MET U 325 " --> pdb=" O GLN U 321 " (cutoff:3.500A) removed outlier: 5.047A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 3.515A pdb=" N ILE U 335 " --> pdb=" O GLY U 331 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 4.766A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 3.503A pdb=" N ALA U 372 " --> pdb=" O ALA U 368 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N PHE U 375 " --> pdb=" O ILE U 371 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS U 378 " --> pdb=" O SER U 374 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 4.207A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 3.866A 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 395 removed outlier: 5.737A pdb=" N LEU U 393 " --> pdb=" O ASN U 389 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 4.863A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU U 408 " --> pdb=" O ALA U 404 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ILE U 411 " --> pdb=" O SER U 407 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N HIS U 412 " --> pdb=" O LEU U 408 " (cutoff:3.500A) Processing helix chain 'U' and resid 417 through 424 removed outlier: 3.991A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.347A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 4.424A 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: 4.174A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA U 445 " --> pdb=" O GLY U 441 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.836A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU U 465 " --> pdb=" O LEU U 461 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS U 466 " --> pdb=" O LEU U 462 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 486 removed outlier: 4.489A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 503 removed outlier: 3.987A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N THR U 499 " --> pdb=" O ASP U 495 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 506 through 521 removed outlier: 4.744A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.252A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 4.135A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 573 removed outlier: 3.971A pdb=" N ASP U 573 " --> pdb=" O SER U 569 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.512A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.759A pdb=" N ILE U 599 " --> pdb=" O ASN U 595 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ARG U 600 " --> pdb=" O ASN U 596 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU U 603 " --> pdb=" O ILE U 599 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N VAL U 607 " --> pdb=" O LEU U 603 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.549A pdb=" N ARG U 615 " --> pdb=" O ASN U 611 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER U 621 " --> pdb=" O ALA U 617 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 643 removed outlier: 4.563A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 3.759A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N SER U 643 " --> pdb=" O LEU U 639 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 removed outlier: 3.881A pdb=" N ALA U 653 " --> pdb=" O ARG U 649 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 676 removed outlier: 3.748A pdb=" N ILE U 669 " --> pdb=" O ASN U 665 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASN U 670 " --> pdb=" O LYS U 666 " (cutoff:3.500A) Proline residue: U 674 - end of helix Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.710A pdb=" N LEU U 688 " --> pdb=" O ARG U 684 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 removed outlier: 6.236A pdb=" N CYS U 703 " --> pdb=" O THR U 699 " (cutoff:3.500A) Proline residue: U 704 - end of helix No H-bonds generated for 'chain 'U' and resid 699 through 704' Processing helix chain 'U' and resid 705 through 720 removed outlier: 3.666A pdb=" N GLN U 711 " --> pdb=" O ASN U 707 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N SER U 714 " --> pdb=" O ARG U 710 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN U 718 " --> pdb=" O SER U 714 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N LYS U 720 " --> pdb=" O VAL U 716 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 4.047A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP U 738 " --> pdb=" O GLN U 734 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 3.516A pdb=" N THR U 767 " --> pdb=" O VAL U 763 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 772 through 784 removed outlier: 4.192A pdb=" N SER U 776 " --> pdb=" O TRP U 772 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N HIS U 777 " --> pdb=" O PHE U 773 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 5.875A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.687A 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: 4.972A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N VAL U 891 " --> pdb=" O ALA U 887 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LEU U 892 " --> pdb=" O GLN U 888 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 removed outlier: 3.658A pdb=" N THR U 810 " --> pdb=" O LYS U 807 " (cutoff:3.500A) Processing helix chain 'V' and resid 19 through 53 removed outlier: 4.115A pdb=" N GLU V 23 " --> pdb=" O PRO V 19 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N GLN V 24 " --> pdb=" O GLY V 20 " (cutoff:3.500A) removed outlier: 4.050A 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: 4.642A pdb=" N MET V 37 " --> pdb=" O GLN V 33 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N THR V 48 " --> pdb=" O GLY V 44 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 76 removed outlier: 4.317A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG V 65 " --> pdb=" O GLU V 61 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR V 71 " --> pdb=" O LEU V 67 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ASP V 74 " --> pdb=" O VAL V 70 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 84 through 96 removed outlier: 5.912A pdb=" N GLY V 88 " --> pdb=" O LYS V 84 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix removed outlier: 3.586A pdb=" N LEU V 95 " --> pdb=" O PRO V 91 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ARG V 96 " --> pdb=" O ARG V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 120 removed outlier: 4.253A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ALA V 116 " --> pdb=" O VAL V 112 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N VAL V 117 " --> pdb=" O LEU V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 129 through 140 Proline residue: V 133 - end of helix removed outlier: 4.725A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) Proline residue: V 138 - end of helix No H-bonds generated for 'chain 'V' and resid 129 through 140' Processing helix chain 'V' and resid 147 through 166 Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix removed outlier: 4.260A pdb=" N GLU V 164 " --> pdb=" O LEU V 160 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N TYR V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 191 removed outlier: 4.724A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 219 removed outlier: 4.322A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR V 211 " --> pdb=" O ALA V 207 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA V 215 " --> pdb=" O TYR V 211 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 239 removed outlier: 4.287A pdb=" N ALA V 238 " --> pdb=" O ARG V 234 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 262 removed outlier: 6.286A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU V 250 " --> pdb=" O GLY V 246 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N SER V 262 " --> pdb=" O TYR V 258 " (cutoff:3.500A) Processing helix chain 'V' and resid 265 through 272 removed outlier: 4.188A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 6.634A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ILE V 295 " --> pdb=" O TYR V 291 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLN V 299 " --> pdb=" O ILE V 295 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LEU V 300 " --> pdb=" O LYS V 296 " (cutoff:3.500A) Processing helix chain 'V' and resid 302 through 317 removed outlier: 3.509A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N THR V 308 " --> pdb=" O GLU V 304 " (cutoff:3.500A) removed outlier: 4.236A 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: 6.413A pdb=" N GLN V 326 " --> pdb=" O VAL V 322 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N THR V 327 " --> pdb=" O GLY V 323 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N VAL V 334 " --> pdb=" O LYS V 330 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL V 335 " --> pdb=" O LEU V 331 " (cutoff:3.500A) Processing helix chain 'V' and resid 354 through 370 removed outlier: 4.049A pdb=" N MET V 358 " --> pdb=" O LYS V 354 " (cutoff:3.500A) Proline residue: V 359 - end of helix removed outlier: 4.175A pdb=" N LEU V 362 " --> pdb=" O MET V 358 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N THR V 364 " --> pdb=" O TYR V 360 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N GLN V 365 " --> pdb=" O PHE V 361 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA V 366 " --> pdb=" O LEU V 362 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N VAL V 367 " --> pdb=" O LEU V 363 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ARG V 368 " --> pdb=" O THR V 364 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.013A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 removed outlier: 3.559A pdb=" N GLY V 390 " --> pdb=" O PHE V 386 " (cutoff:3.500A) Processing helix chain 'V' and resid 393 through 415 removed outlier: 4.206A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ILE V 403 " --> pdb=" O ARG V 399 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLY V 406 " --> pdb=" O VAL V 402 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N SER V 415 " --> pdb=" O SER V 411 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.692A pdb=" N ILE V 422 " --> pdb=" O SER V 418 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS V 425 " --> pdb=" O ASP V 421 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU V 426 " --> pdb=" O ILE V 422 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN V 427 " --> pdb=" O ALA V 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 418 through 427' Processing helix chain 'V' and resid 430 through 445 removed outlier: 4.343A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N ILE V 437 " --> pdb=" O ASP V 433 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ALA V 439 " --> pdb=" O GLU V 435 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N LYS V 440 " --> pdb=" O PHE V 436 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N ALA V 441 " --> pdb=" O ILE V 437 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE V 442 " --> pdb=" O VAL V 438 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ARG V 443 " --> pdb=" O ALA V 439 " (cutoff:3.500A) Processing helix chain 'V' and resid 464 through 469 removed outlier: 4.297A pdb=" N SER V 468 " --> pdb=" O ILE V 464 " (cutoff:3.500A) Processing helix chain 'V' and resid 470 through 495 removed outlier: 4.334A pdb=" N LEU V 474 " --> pdb=" O ARG V 470 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N HIS V 477 " --> pdb=" O GLN V 473 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLN V 478 " --> pdb=" O LEU V 474 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP V 485 " --> pdb=" O SER V 481 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 19 removed outlier: 3.509A pdb=" N GLY W 11 " --> pdb=" O GLU W 7 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N MET W 16 " --> pdb=" O ARG W 12 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) removed outlier: 3.752A 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: 3.983A pdb=" N GLY W 38 " --> pdb=" O LEU W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 63 removed outlier: 3.767A pdb=" N GLU W 45 " --> pdb=" O GLN W 41 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LEU W 50 " --> pdb=" O THR W 46 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS W 52 " --> pdb=" O LEU W 48 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLN W 53 " --> pdb=" O SER W 49 " (cutoff:3.500A) Processing helix chain 'W' and resid 67 through 83 removed outlier: 4.151A pdb=" N VAL W 71 " --> pdb=" O LEU W 67 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N CYS W 74 " --> pdb=" O VAL W 70 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N TYR W 75 " --> pdb=" O VAL W 71 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA W 77 " --> pdb=" O MET W 73 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS W 78 " --> pdb=" O CYS W 74 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU W 82 " --> pdb=" O LYS W 78 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LEU W 83 " --> pdb=" O GLU W 79 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 93 removed outlier: 4.300A pdb=" N LYS W 92 " --> pdb=" O MET W 88 " (cutoff:3.500A) Processing helix chain 'W' and resid 94 through 113 removed outlier: 6.361A pdb=" N LYS W 98 " --> pdb=" O ARG W 94 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N GLN W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ALA W 100 " --> pdb=" O GLN W 96 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 134 removed outlier: 3.593A pdb=" N LYS W 121 " --> pdb=" O ASP W 117 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ARG W 129 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N THR W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLU W 133 " --> pdb=" O ARG W 129 " (cutoff:3.500A) Processing helix chain 'W' and resid 141 through 156 removed outlier: 3.870A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ALA W 150 " --> pdb=" O THR W 146 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE W 152 " --> pdb=" O THR W 148 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS W 153 " --> pdb=" O LEU W 149 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU W 154 " --> pdb=" O ALA W 150 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N GLN W 155 " --> pdb=" O THR W 151 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 176 removed outlier: 4.346A pdb=" N ILE W 165 " --> pdb=" O GLU W 161 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU W 166 " --> pdb=" O ALA W 162 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLN W 167 " --> pdb=" O ALA W 163 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU W 169 " --> pdb=" O ILE W 165 " (cutoff:3.500A) removed outlier: 5.712A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N VAL W 171 " --> pdb=" O GLN W 167 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N THR W 173 " --> pdb=" O LEU W 169 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N TYR W 174 " --> pdb=" O GLN W 170 " (cutoff:3.500A) Processing helix chain 'W' and resid 180 through 197 removed outlier: 3.808A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LYS W 197 " --> pdb=" O CYS W 193 " (cutoff:3.500A) Processing helix chain 'W' and resid 199 through 213 removed outlier: 4.037A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASN W 210 " --> pdb=" O SER W 206 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N THR W 211 " --> pdb=" O LYS W 207 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS W 212 " --> pdb=" O LYS W 208 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N PHE W 213 " --> pdb=" O ILE W 209 " (cutoff:3.500A) Processing helix chain 'W' and resid 215 through 220 removed outlier: 4.787A pdb=" N GLU W 220 " --> pdb=" O GLU W 216 " (cutoff:3.500A) Processing helix chain 'W' and resid 222 through 235 removed outlier: 4.705A pdb=" N TYR W 227 " --> pdb=" O LYS W 223 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N ASN W 228 " --> pdb=" O LEU W 224 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N LEU W 229 " --> pdb=" O LYS W 225 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) Processing helix chain 'W' and resid 241 through 258 removed outlier: 3.881A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG W 248 " --> pdb=" O CYS W 244 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP W 252 " --> pdb=" O ARG W 248 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Proline residue: W 254 - end of helix removed outlier: 4.968A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) Processing helix chain 'W' and resid 259 through 278 removed outlier: 4.894A pdb=" N TRP W 263 " --> pdb=" O GLU W 259 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLN W 264 " --> pdb=" O SER W 260 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS W 268 " --> pdb=" O GLN W 264 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL W 271 " --> pdb=" O LEU W 267 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.655A 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 292 removed outlier: 3.523A pdb=" N LEU W 286 " --> pdb=" O GLU W 282 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLY W 292 " --> pdb=" O HIS W 288 " (cutoff:3.500A) Processing helix chain 'W' and resid 299 through 310 removed outlier: 4.881A pdb=" N LYS W 303 " --> pdb=" O ILE W 299 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N LEU W 308 " --> pdb=" O ASP W 304 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N THR W 310 " --> pdb=" O LEU W 306 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 330 removed outlier: 6.519A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 4.626A 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: 3.581A pdb=" N LYS W 349 " --> pdb=" O GLU W 345 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ARG W 364 " --> pdb=" O GLU W 360 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE W 365 " --> pdb=" O HIS W 361 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 removed outlier: 3.540A pdb=" N MET W 378 " --> pdb=" O THR W 374 " (cutoff:3.500A) Processing helix chain 'W' and resid 385 through 400 removed outlier: 3.576A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASN W 399 " --> pdb=" O ASN W 395 " (cutoff:3.500A) Processing helix chain 'W' and resid 420 through 434 removed outlier: 3.668A pdb=" N ASN W 426 " --> pdb=" O ASN W 422 " (cutoff:3.500A) Processing helix chain 'W' and resid 436 through 455 removed outlier: 3.951A pdb=" N ASN W 440 " --> pdb=" O MET W 436 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N MET W 451 " --> pdb=" O ALA W 447 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ILE W 452 " --> pdb=" O LYS W 448 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.792A pdb=" N GLU X 47 " --> pdb=" O VAL X 43 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER X 49 " --> pdb=" O VAL X 45 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY X 61 " --> pdb=" O LEU X 57 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 78 removed outlier: 4.560A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU X 69 " --> pdb=" O GLU X 65 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LYS X 71 " --> pdb=" O GLY X 67 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL X 73 " --> pdb=" O LEU X 69 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ARG X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 5.134A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 100 removed outlier: 4.636A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 4.167A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU X 111 " --> pdb=" O VAL X 107 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.716A pdb=" N ARG X 126 " --> pdb=" O ARG X 122 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA X 131 " --> pdb=" O GLN X 127 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SER X 135 " --> pdb=" O ALA X 131 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS X 141 " --> pdb=" O TYR X 137 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 161 removed outlier: 4.906A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LEU X 149 " --> pdb=" O GLU X 145 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N GLY X 150 " --> pdb=" O ALA X 146 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N SER X 151 " --> pdb=" O LEU X 147 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS X 158 " --> pdb=" O LEU X 154 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N LYS X 159 " --> pdb=" O ARG X 155 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASP X 161 " --> pdb=" O LEU X 157 " (cutoff:3.500A) Processing helix chain 'X' and resid 163 through 181 removed outlier: 3.545A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N TYR X 177 " --> pdb=" O GLU X 173 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU X 180 " --> pdb=" O THR X 176 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 198 removed outlier: 3.621A pdb=" N ALA X 186 " --> pdb=" O ASN X 182 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ASN X 198 " --> pdb=" O ARG X 194 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 222 removed outlier: 5.468A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE X 217 " --> pdb=" O GLN X 213 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU X 221 " --> pdb=" O ILE X 217 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.606A pdb=" N ALA X 228 " --> pdb=" O ASP X 224 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N TYR X 229 " --> pdb=" O TRP X 225 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 4.060A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER X 250 " --> pdb=" O LYS X 246 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LEU X 251 " --> pdb=" O ALA X 247 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N TYR X 253 " --> pdb=" O THR X 249 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.417A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 4.051A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) Processing helix chain 'X' and resid 281 through 297 removed outlier: 3.598A pdb=" N CYS X 289 " --> pdb=" O GLU X 285 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.597A pdb=" N ARG X 310 " --> pdb=" O LEU X 306 " (cutoff:3.500A) Processing helix chain 'X' and resid 318 through 341 removed outlier: 3.916A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU X 323 " --> pdb=" O ILE X 319 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU X 326 " --> pdb=" O HIS X 322 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N GLU X 332 " --> pdb=" O ASP X 328 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ARG X 337 " --> pdb=" O GLN X 333 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Proline residue: X 341 - end of helix Processing helix chain 'X' and resid 346 through 355 removed outlier: 4.021A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.120A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 394 through 422 removed outlier: 4.714A pdb=" N GLU X 398 " --> pdb=" O ASP X 394 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU X 401 " --> pdb=" O TYR X 397 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N GLU X 402 " --> pdb=" O GLU X 398 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N VAL X 411 " --> pdb=" O MET X 407 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LYS X 417 " --> pdb=" O SER X 413 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR X 422 " --> pdb=" O ALA X 418 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 30 removed outlier: 4.459A pdb=" N LEU Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 5.926A pdb=" N ARG Y 18 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLN Y 21 " --> pdb=" O LEU Y 17 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N SER Y 27 " --> pdb=" O ARG Y 23 " (cutoff:3.500A) removed outlier: 5.764A 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 44 removed outlier: 3.669A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N MET Y 42 " --> pdb=" O ARG Y 38 " (cutoff:3.500A) Processing helix chain 'Y' and resid 51 through 57 removed outlier: 3.886A pdb=" N GLU Y 55 " --> pdb=" O ALA Y 51 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA Y 56 " --> pdb=" O PRO Y 52 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU Y 57 " --> pdb=" O TYR Y 53 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 51 through 57' Processing helix chain 'Y' and resid 67 through 88 removed outlier: 3.571A pdb=" N LYS Y 72 " --> pdb=" O ASP Y 68 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ASN Y 77 " --> pdb=" O MET Y 73 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ARG Y 83 " --> pdb=" O ASP Y 79 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N LEU Y 84 " --> pdb=" O GLU Y 80 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N GLU Y 86 " --> pdb=" O LYS Y 82 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N GLU Y 87 " --> pdb=" O ARG Y 83 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LEU Y 88 " --> pdb=" O LEU Y 84 " (cutoff:3.500A) Processing helix chain 'Y' and resid 103 through 114 removed outlier: 3.615A pdb=" N LYS Y 107 " --> pdb=" O ALA Y 103 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N GLU Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N TYR Y 110 " --> pdb=" O ALA Y 106 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU Y 111 " --> pdb=" O LYS Y 107 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 132 removed outlier: 3.676A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LYS Y 126 " --> pdb=" O THR Y 122 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N VAL Y 132 " --> pdb=" O TYR Y 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 4.030A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL Y 141 " --> pdb=" O ARG Y 137 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N MET Y 152 " --> pdb=" O GLY Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 168 removed outlier: 3.844A pdb=" N ILE Y 157 " --> pdb=" O ASP Y 153 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ASN Y 160 " --> pdb=" O LEU Y 156 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N THR Y 161 " --> pdb=" O ILE Y 157 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 185 removed outlier: 6.781A pdb=" N ASN Y 178 " --> pdb=" O TRP Y 174 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N VAL Y 182 " --> pdb=" O ASN Y 178 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR Y 183 " --> pdb=" O ARG Y 179 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN Y 184 " --> pdb=" O LEU Y 180 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLY Y 185 " --> pdb=" O LYS Y 181 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 200 removed outlier: 6.818A pdb=" N ALA Y 197 " --> pdb=" O ASP Y 193 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N ALA Y 198 " --> pdb=" O PHE Y 194 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU Y 200 " --> pdb=" O GLN Y 196 " (cutoff:3.500A) Processing helix chain 'Y' and resid 216 through 228 removed outlier: 3.569A pdb=" N THR Y 221 " --> pdb=" O LYS Y 217 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N TYR Y 222 " --> pdb=" O THR Y 218 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N SER Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N MET Y 228 " --> pdb=" O VAL Y 224 " (cutoff:3.500A) Processing helix chain 'Y' and resid 235 through 241 removed outlier: 4.959A pdb=" N LYS Y 239 " --> pdb=" O ASP Y 235 " (cutoff:3.500A) Processing helix chain 'Y' and resid 243 through 254 removed outlier: 3.995A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 265 removed outlier: 3.613A pdb=" N TYR Y 259 " --> pdb=" O ALA Y 255 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU Y 265 " --> pdb=" O PHE Y 261 " (cutoff:3.500A) Processing helix chain 'Y' and resid 267 through 285 removed outlier: 3.938A pdb=" N PHE Y 271 " --> pdb=" O ARG Y 267 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS Y 284 " --> pdb=" O GLN Y 280 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ASP Y 285 " --> pdb=" O GLU Y 281 " (cutoff:3.500A) Processing helix chain 'Y' and resid 295 through 312 removed outlier: 3.684A pdb=" N GLN Y 306 " --> pdb=" O HIS Y 302 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 323 removed outlier: 3.605A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N PHE Y 323 " --> pdb=" O MET Y 319 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.773A pdb=" N ALA Y 339 " --> pdb=" O SER Y 335 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ALA Y 340 " --> pdb=" O ARG Y 336 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N GLY Y 341 " --> pdb=" O PHE Y 337 " (cutoff:3.500A) Processing helix chain 'Y' and resid 362 through 389 removed outlier: 3.706A pdb=" N LYS Y 371 " --> pdb=" O GLN Y 367 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP Y 374 " --> pdb=" O ILE Y 370 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LYS Y 382 " --> pdb=" O ASN Y 378 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG Y 385 " --> pdb=" O GLN Y 381 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ILE Y 387 " --> pdb=" O LEU Y 383 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 27 removed outlier: 4.820A pdb=" N LEU Z 16 " --> pdb=" O HIS Z 12 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N LEU Z 17 " --> pdb=" O PRO Z 13 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N VAL Z 19 " --> pdb=" O VAL Z 15 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE Z 26 " --> pdb=" O HIS Z 22 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 removed outlier: 3.599A pdb=" N TYR Z 79 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 4.041A pdb=" N ILE Z 108 " --> pdb=" O ASN Z 104 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 3.654A 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: 3.781A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU Z 175 " --> pdb=" O GLY Z 171 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N ASP Z 178 " --> pdb=" O HIS Z 174 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 218 removed outlier: 3.840A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE Z 191 " --> pdb=" O LEU Z 187 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N THR Z 192 " --> pdb=" O SER Z 188 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLY Z 200 " --> pdb=" O HIS Z 196 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N SER Z 210 " --> pdb=" O LEU Z 206 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS Z 214 " --> pdb=" O SER Z 210 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N THR Z 217 " --> pdb=" O GLU Z 213 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N GLY Z 218 " --> pdb=" O LYS Z 214 " (cutoff:3.500A) Processing helix chain 'Z' and resid 225 through 237 removed outlier: 4.757A pdb=" N GLN Z 229 " --> pdb=" O GLN Z 225 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLN Z 231 " --> pdb=" O ILE Z 227 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N VAL Z 233 " --> pdb=" O GLN Z 229 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE Z 234 " --> pdb=" O LEU Z 230 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N LEU Z 236 " --> pdb=" O ASP Z 232 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LEU Z 237 " --> pdb=" O VAL Z 233 " (cutoff:3.500A) Processing helix chain 'Z' and resid 242 through 290 removed outlier: 3.620A pdb=" N VAL Z 246 " --> pdb=" O LEU Z 242 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALA Z 248 " --> pdb=" O GLU Z 244 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE Z 249 " --> pdb=" O PHE Z 245 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LEU Z 251 " --> pdb=" O LYS Z 247 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS Z 252 " --> pdb=" O ALA Z 248 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ASN Z 254 " --> pdb=" O TYR Z 250 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ASP Z 255 " --> pdb=" O LEU Z 251 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASN Z 274 " --> pdb=" O VAL Z 270 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU Z 275 " --> pdb=" O ALA Z 271 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE Z 276 " --> pdb=" O LEU Z 272 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG Z 283 " --> pdb=" O LYS Z 279 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 15 removed outlier: 3.841A pdb=" N GLN a 9 " --> pdb=" O PRO a 5 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN a 10 " --> pdb=" O GLY a 6 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ASN a 13 " --> pdb=" O GLN a 9 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N SER a 14 " --> pdb=" O GLN a 10 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLY a 15 " --> pdb=" O SER a 11 " (cutoff:3.500A) Processing helix chain 'a' and resid 20 through 32 removed outlier: 4.473A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 5.184A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL a 45 " --> pdb=" O VAL a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 53 through 68 removed outlier: 4.330A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 72 through 88 removed outlier: 4.375A pdb=" N LEU a 76 " --> pdb=" O ASN a 72 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.665A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N PHE a 96 " --> pdb=" O VAL a 92 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 126 removed outlier: 4.940A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N THR a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LEU a 121 " --> pdb=" O ALA a 117 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS a 122 " --> pdb=" O ILE a 118 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N ASN a 124 " --> pdb=" O ALA a 120 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ILE a 125 " --> pdb=" O LEU a 121 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N GLY a 126 " --> pdb=" O LYS a 122 " (cutoff:3.500A) Processing helix chain 'a' and resid 127 through 143 removed outlier: 5.364A pdb=" N THR a 131 " --> pdb=" O ASP a 127 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LYS a 132 " --> pdb=" O LEU a 128 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ILE a 135 " --> pdb=" O THR a 131 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLU a 136 " --> pdb=" O LYS a 132 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL a 138 " --> pdb=" O THR a 134 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLU a 140 " --> pdb=" O GLU a 136 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N ASN a 143 " --> pdb=" O GLU a 139 " (cutoff:3.500A) Processing helix chain 'a' and resid 148 through 164 removed outlier: 6.241A pdb=" N HIS a 152 " --> pdb=" O VAL a 148 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU a 158 " --> pdb=" O ARG a 154 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLN a 164 " --> pdb=" O SER a 160 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 184 removed outlier: 4.081A pdb=" N TYR a 173 " --> pdb=" O HIS a 169 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N ASP a 184 " --> pdb=" O LEU a 180 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 5.325A pdb=" N GLU a 195 " --> pdb=" O SER a 191 " (cutoff:3.500A) Processing helix chain 'a' and resid 213 through 219 removed outlier: 4.284A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 222 through 230 removed outlier: 3.552A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP a 229 " --> pdb=" O LEU a 225 " (cutoff:3.500A) removed outlier: 5.067A 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: 3.604A pdb=" N LEU a 251 " --> pdb=" O ARG a 247 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLN a 258 " --> pdb=" O ALA a 254 " (cutoff:3.500A) Processing helix chain 'a' and resid 259 through 265 removed outlier: 6.494A pdb=" N ALA a 263 " --> pdb=" O PRO a 259 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 3.776A 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: 3.643A pdb=" N LEU a 275 " --> pdb=" O LYS a 271 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N CYS a 276 " --> pdb=" O ILE a 272 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N PHE a 282 " --> pdb=" O MET a 278 " (cutoff:3.500A) removed outlier: 4.152A 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: 3.960A pdb=" N ILE a 296 " --> pdb=" O THR a 292 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.851A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LYS a 313 " --> pdb=" O LEU a 309 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 3.953A pdb=" N ASP a 359 " --> pdb=" O PHE a 355 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N HIS a 372 " --> pdb=" O GLU a 368 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 13 through 18 removed outlier: 4.859A pdb=" N ARG b 17 " --> pdb=" O SER b 13 " (cutoff:3.500A) removed outlier: 5.153A 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 removed outlier: 3.531A pdb=" N HIS b 38 " --> pdb=" O ASN b 34 " (cutoff:3.500A) Processing helix chain 'b' and resid 67 through 76 removed outlier: 4.989A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 100 removed outlier: 4.350A pdb=" N GLY b 89 " --> pdb=" O THR b 85 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU b 97 " --> pdb=" O ALA b 93 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LYS b 98 " --> pdb=" O HIS b 94 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N HIS b 99 " --> pdb=" O LEU b 95 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 removed outlier: 3.697A pdb=" N GLU b 134 " --> pdb=" O ARG b 130 " (cutoff:3.500A) Processing helix chain 'b' and resid 151 through 162 removed outlier: 6.387A pdb=" N ALA b 155 " --> pdb=" O GLU b 151 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N PHE b 156 " --> pdb=" O LYS b 152 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 185 removed outlier: 3.636A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 49 removed outlier: 3.846A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N HIS c 44 " --> pdb=" O LYS c 40 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 4.409A pdb=" N GLN c 92 " --> pdb=" O ASP c 88 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA c 93 " --> pdb=" O PRO c 89 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS c 94 " --> pdb=" O VAL c 90 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N THR c 102 " --> pdb=" O MET c 98 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N GLY c 103 " --> pdb=" O LEU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 3.815A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLN c 130 " --> pdb=" O ASP c 126 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLN c 131 " --> pdb=" O ILE c 127 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N SER c 132 " --> pdb=" O ASN c 128 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 3.895A pdb=" N SER c 150 " --> pdb=" O ASP c 146 " (cutoff:3.500A) removed outlier: 6.490A 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: 4.717A pdb=" N MET c 168 " --> pdb=" O ASN c 164 " (cutoff:3.500A) removed outlier: 5.598A 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: 5.034A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 220 removed outlier: 3.693A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ASN c 219 " --> pdb=" O LYS c 215 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) Processing helix chain 'c' and resid 224 through 230 removed outlier: 3.763A pdb=" N GLY c 228 " --> pdb=" O SER c 224 " (cutoff:3.500A) Processing helix chain 'c' and resid 233 through 259 removed outlier: 3.672A pdb=" N LYS c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LYS c 257 " --> pdb=" O LYS c 253 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 275 removed outlier: 4.385A pdb=" N LEU c 270 " --> pdb=" O THR c 266 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N VAL c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 4.356A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 6.008A pdb=" N LEU c 284 " --> pdb=" O PRO c 280 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU c 285 " --> pdb=" O LYS c 281 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLU c 286 " --> pdb=" O ARG c 282 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N VAL c 288 " --> pdb=" O LEU c 284 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASN c 295 " --> pdb=" O LEU c 291 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL c 297 " --> pdb=" O THR c 293 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA c 302 " --> pdb=" O GLN c 298 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N PHE c 309 " --> pdb=" O ASP c 305 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 34 removed outlier: 4.741A pdb=" N CYS d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N GLY d 20 " --> pdb=" O LEU d 16 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU d 28 " --> pdb=" O GLY d 24 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU d 31 " --> pdb=" O LYS d 27 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N LEU d 33 " --> pdb=" O VAL d 29 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N ASN d 34 " --> pdb=" O LEU d 30 " (cutoff:3.500A) Processing helix chain 'd' and resid 41 through 66 removed outlier: 4.056A pdb=" N LYS d 45 " --> pdb=" O THR d 41 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN d 46 " --> pdb=" O LYS d 42 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N GLN d 47 " --> pdb=" O LEU d 43 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU d 55 " --> pdb=" O ALA d 51 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.510A pdb=" N GLN d 77 " --> pdb=" O ARG d 73 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 removed outlier: 3.553A pdb=" N LEU d 98 " --> pdb=" O TYR d 94 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY d 100 " --> pdb=" O HIS d 96 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER d 108 " --> pdb=" O LEU d 104 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLN d 109 " --> pdb=" O PHE d 105 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 121 removed outlier: 4.725A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) Processing helix chain 'd' and resid 123 through 128 removed outlier: 4.370A pdb=" N ILE d 127 " --> pdb=" O PRO d 123 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 4.517A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 155 removed outlier: 4.395A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N PHE d 152 " --> pdb=" O TYR d 148 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 185 removed outlier: 3.792A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ALA d 185 " --> pdb=" O CYS d 181 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 197 removed outlier: 3.669A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE d 197 " --> pdb=" O GLU d 193 " (cutoff:3.500A) Processing helix chain 'd' and resid 204 through 212 Processing helix chain 'd' and resid 237 through 255 removed outlier: 4.266A pdb=" N GLU d 241 " --> pdb=" O ILE d 237 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) Processing helix chain 'e' and resid 43 through 53 removed outlier: 7.450A pdb=" N ASN e 47 " --> pdb=" O TRP e 43 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N ASP e 51 " --> pdb=" O ASN e 47 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N SER e 53 " --> pdb=" O GLU e 49 " (cutoff:3.500A) Processing helix chain 'e' and resid 56 through 62 removed outlier: 5.375A pdb=" N LEU e 60 " --> pdb=" O LEU e 56 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N GLU e 61 " --> pdb=" O ARG e 57 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N LYS e 62 " --> pdb=" O ALA e 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 56 through 62' Processing helix chain 'f' and resid 7 through 23 removed outlier: 3.937A pdb=" N VAL f 11 " --> pdb=" O ASP f 7 " (cutoff:3.500A) Proline residue: f 13 - end of helix Proline residue: f 17 - end of helix Proline residue: f 21 - end of helix Processing helix chain 'f' and resid 27 through 48 removed outlier: 4.165A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 59 removed outlier: 4.915A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) Processing helix chain 'f' and resid 61 through 72 removed outlier: 5.425A pdb=" N LYS f 66 " --> pdb=" O ARG f 62 " (cutoff:3.500A) Processing helix chain 'f' and resid 80 through 99 removed outlier: 4.368A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N MET f 89 " --> pdb=" O SER f 85 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N VAL f 92 " --> pdb=" O SER f 88 " (cutoff:3.500A) Proline residue: f 93 - end of helix removed outlier: 5.515A pdb=" N LEU f 96 " --> pdb=" O VAL f 92 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N LEU f 99 " --> pdb=" O PRO f 95 " (cutoff:3.500A) Processing helix chain 'f' and resid 101 through 114 removed outlier: 4.808A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 5.814A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYR f 110 " --> pdb=" O LEU f 106 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 4.737A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) Processing helix chain 'f' and resid 130 through 149 removed outlier: 3.944A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 153 through 173 removed outlier: 3.623A pdb=" N TYR f 158 " --> pdb=" O TRP f 154 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N VAL f 159 " --> pdb=" O GLY f 155 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LYS f 168 " --> pdb=" O GLY f 164 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 191 removed outlier: 4.579A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 4.144A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 209 removed outlier: 4.096A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 227 removed outlier: 5.977A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 5.397A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 4.115A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL f 240 " --> pdb=" O CYS f 236 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.082A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 262 removed outlier: 3.503A pdb=" N LYS f 258 " --> pdb=" O GLY f 254 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.576A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 283 through 294 removed outlier: 3.550A pdb=" N VAL f 288 " --> pdb=" O SER f 284 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 311 through 322 removed outlier: 4.973A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP f 316 " --> pdb=" O GLU f 312 " (cutoff:3.500A) removed outlier: 5.945A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N THR f 318 " --> pdb=" O TYR f 314 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 3.939A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N GLU f 336 " --> pdb=" O ALA f 332 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 352 removed outlier: 4.110A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N HIS f 352 " --> pdb=" O ILE f 348 " (cutoff:3.500A) Processing helix chain 'f' and resid 354 through 360 removed outlier: 3.578A pdb=" N PHE f 358 " --> pdb=" O GLU f 354 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) removed outlier: 5.099A 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 380 removed outlier: 4.048A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N SER f 375 " --> pdb=" O ASN f 371 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.584A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.850A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 434 removed outlier: 3.613A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR f 434 " --> pdb=" O ASP f 430 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.640A pdb=" N SER f 442 " --> pdb=" O ASP f 438 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LEU f 446 " --> pdb=" O SER f 442 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER f 453 " --> pdb=" O GLY f 449 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.786A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.021A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY f 486 " --> pdb=" O ILE f 482 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 508 removed outlier: 4.368A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix removed outlier: 4.575A pdb=" N SER f 508 " --> pdb=" O VAL f 504 " (cutoff:3.500A) Processing helix chain 'f' and resid 511 through 527 removed outlier: 3.760A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.052A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ILE f 538 " --> pdb=" O VAL f 534 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.064A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU f 558 " --> pdb=" O TYR f 554 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.156A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.066A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.081A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 614 removed outlier: 3.614A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 644 removed outlier: 3.527A pdb=" N ASP f 636 " --> pdb=" O LYS f 632 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS f 637 " --> pdb=" O GLU f 633 " (cutoff:3.500A) removed outlier: 4.199A 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: 4.850A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 7.422A 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: 4.193A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 678 Processing helix chain 'f' and resid 683 through 695 removed outlier: 3.669A pdb=" N ARG f 688 " --> pdb=" O PRO f 684 " (cutoff:3.500A) Proline residue: f 691 - end of helix Processing helix chain 'f' and resid 702 through 716 removed outlier: 4.653A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER f 711 " --> pdb=" O LEU f 707 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS f 712 " --> pdb=" O ASP f 708 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N SER f 714 " --> pdb=" O LEU f 710 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N HIS f 715 " --> pdb=" O SER f 711 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N ASP f 716 " --> pdb=" O LYS f 712 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 4.890A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N THR f 736 " --> pdb=" O VAL f 732 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 753 removed outlier: 4.033A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N HIS f 752 " --> pdb=" O LEU f 748 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) Processing helix chain 'f' and resid 774 through 786 Proline residue: f 780 - end of helix removed outlier: 5.345A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 794 through 801 removed outlier: 4.231A pdb=" N THR f 798 " --> pdb=" O ALA f 794 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'f' and resid 665 through 670 removed outlier: 4.195A pdb=" N MET f 670 " --> pdb=" O GLU f 665 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 665 through 670' Processing helix chain 'A' and resid 41 through 63 removed outlier: 3.675A pdb=" N LYS A 46 " --> pdb=" O SER A 42 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS A 57 " --> pdb=" O GLN A 53 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASN A 60 " --> pdb=" O LEU A 56 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 82 removed outlier: 4.191A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) removed outlier: 6.021A pdb=" N LEU A 80 " --> pdb=" O ALA A 76 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ALA A 81 " --> pdb=" O LEU A 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 92 removed outlier: 4.278A pdb=" N LEU A 87 " --> pdb=" O ASP A 83 " (cutoff:3.500A) removed outlier: 5.370A 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 166 removed outlier: 4.355A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) removed outlier: 5.520A pdb=" N VAL A 166 " --> pdb=" O THR A 162 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.232A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.480A 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 191 removed outlier: 3.635A pdb=" N GLU A 185 " --> pdb=" O LYS A 181 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 192 through 197 Processing helix chain 'A' and resid 198 through 205 removed outlier: 4.776A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.556A pdb=" N ARG A 232 " --> pdb=" O ALA A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 268 removed outlier: 4.108A pdb=" N VAL A 257 " --> pdb=" O GLY A 253 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU A 259 " --> pdb=" O ARG A 255 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ARG A 265 " --> pdb=" O PHE A 261 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 307 removed outlier: 5.332A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 removed outlier: 3.557A pdb=" N MET A 332 " --> pdb=" O ASP A 328 " (cutoff:3.500A) Processing helix chain 'A' and resid 347 through 363 removed outlier: 6.301A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N THR A 352 " --> pdb=" O LEU A 348 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG A 360 " --> pdb=" O LYS A 356 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N SER A 361 " --> pdb=" O ILE A 357 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N MET A 362 " --> pdb=" O HIS A 358 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N SER A 363 " --> pdb=" O ALA A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.572A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LEU A 376 " --> pdb=" O LEU A 372 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N CYS A 377 " --> pdb=" O LEU A 373 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.549A pdb=" N GLY A 393 " --> pdb=" O CYS A 389 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N MET A 394 " --> pdb=" O THR A 390 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE A 395 " --> pdb=" O GLU A 391 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 423 removed outlier: 3.509A pdb=" N ILE A 417 " --> pdb=" O VAL A 413 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 246 removed outlier: 3.823A pdb=" N LEU A 245 " --> pdb=" O GLY A 242 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VAL A 246 " --> pdb=" O SER A 243 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 86 removed outlier: 3.755A pdb=" N LEU B 62 " --> pdb=" O CYS B 58 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLU B 66 " --> pdb=" O LEU B 62 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ASN B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLN B 82 " --> pdb=" O PHE B 78 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN B 84 " --> pdb=" O ARG B 80 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N MET B 85 " --> pdb=" O ASN B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 4.495A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL B 99 " --> pdb=" O GLU B 95 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP B 101 " --> pdb=" O SER B 97 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 140 through 145 removed outlier: 3.979A pdb=" N LEU B 144 " --> pdb=" O ASP B 140 " (cutoff:3.500A) removed outlier: 5.803A 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: 4.222A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 4.376A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N GLY B 188 " --> pdb=" O TYR B 184 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 183 through 188' Processing helix chain 'B' and resid 190 through 201 removed outlier: 5.276A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 6.155A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU B 213 " --> pdb=" O GLU B 209 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N MET B 214 " --> pdb=" O TYR B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.816A pdb=" N THR B 243 " --> pdb=" O VAL B 239 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 4.395A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N ILE B 256 " --> pdb=" O GLY B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 251 through 256' Processing helix chain 'B' and resid 261 through 278 removed outlier: 3.779A pdb=" N ARG B 272 " --> pdb=" O ARG B 268 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 291 removed outlier: 5.212A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) Processing helix chain 'B' and resid 300 through 317 removed outlier: 6.380A 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: 4.534A pdb=" N LYS B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN B 366 " --> pdb=" O LYS B 362 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 387 removed outlier: 4.671A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 4.199A pdb=" N GLY B 403 " --> pdb=" O CYS B 399 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU B 407 " --> pdb=" O GLY B 403 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 435 removed outlier: 3.794A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N GLY B 433 " --> pdb=" O LYS B 429 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N THR B 434 " --> pdb=" O LYS B 430 " (cutoff:3.500A) Proline residue: B 435 - end of helix Processing helix chain 'C' and resid 19 through 68 removed outlier: 4.809A pdb=" N TYR C 23 " --> pdb=" O GLY C 19 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N TYR C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LYS C 27 " --> pdb=" O TYR C 23 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N GLU C 29 " --> pdb=" O LEU C 25 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLU C 30 " --> pdb=" O SER C 26 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL C 35 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER C 39 " --> pdb=" O VAL C 35 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU C 65 " --> pdb=" O GLU C 61 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLN C 67 " --> pdb=" O LEU C 63 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N GLU C 68 " --> pdb=" O GLN C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 3.914A pdb=" N VAL C 108 " --> pdb=" O ASP C 104 " (cutoff:3.500A) removed outlier: 5.537A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 104 through 109' Processing helix chain 'C' and resid 132 through 138 Processing helix chain 'C' and resid 154 through 171 removed outlier: 5.335A pdb=" N LEU C 167 " --> pdb=" O GLU C 163 " (cutoff:3.500A) Proline residue: C 168 - end of helix Processing helix chain 'C' and resid 172 through 179 Processing helix chain 'C' and resid 195 through 208 removed outlier: 4.429A pdb=" N ALA C 200 " --> pdb=" O LYS C 196 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N HIS C 205 " --> pdb=" O ARG C 201 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 224 removed outlier: 5.008A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N ILE C 224 " --> pdb=" O VAL C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 226 through 242 removed outlier: 5.260A pdb=" N VAL C 231 " --> pdb=" O GLY C 227 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N ARG C 232 " --> pdb=" O ALA C 228 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU C 234 " --> pdb=" O MET C 230 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ALA C 242 " --> pdb=" O ALA C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 250 through 256 Processing helix chain 'C' and resid 258 through 263 removed outlier: 5.058A pdb=" N GLY C 262 " --> pdb=" O ARG C 258 " (cutoff:3.500A) removed outlier: 4.723A 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 283 removed outlier: 6.463A pdb=" N ARG C 271 " --> pdb=" O SER C 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N THR C 272 " --> pdb=" O GLU C 268 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N PHE C 283 " --> pdb=" O GLN C 279 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 removed outlier: 3.612A pdb=" N LEU C 306 " --> pdb=" O ASP C 302 " (cutoff:3.500A) Processing helix chain 'C' and resid 321 through 334 Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.997A 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 355 through 374 removed outlier: 3.594A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY C 361 " --> pdb=" O ALA C 357 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ARG C 374 " --> pdb=" O ALA C 370 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 396 removed outlier: 3.831A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N GLU C 396 " --> pdb=" O GLN C 392 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 3.501A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLN D 48 " --> pdb=" O TYR D 44 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU D 52 " --> pdb=" O GLN D 48 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE D 53 " --> pdb=" O GLN D 49 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LEU D 54 " --> pdb=" O GLU D 50 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS D 62 " --> pdb=" O GLU D 58 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LYS D 70 " --> pdb=" O LYS D 66 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU D 73 " --> pdb=" O LYS D 69 " (cutoff:3.500A) Processing helix chain 'D' and resid 170 through 187 removed outlier: 3.585A pdb=" N GLN D 175 " --> pdb=" O ASP D 171 " (cutoff:3.500A) removed outlier: 3.814A 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 removed outlier: 4.012A pdb=" N LYS D 192 " --> pdb=" O PHE D 188 " (cutoff:3.500A) Processing helix chain 'D' and resid 211 through 223 removed outlier: 3.766A pdb=" N LEU D 215 " --> pdb=" O GLY D 211 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA D 220 " --> pdb=" O ALA D 216 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N HIS D 221 " --> pdb=" O LYS D 217 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N HIS D 222 " --> pdb=" O ALA D 218 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR D 223 " --> pdb=" O VAL D 219 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 258 removed outlier: 3.545A pdb=" N LEU D 253 " --> pdb=" O ASP D 249 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ALA D 258 " --> pdb=" O ALA D 254 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.975A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 280 through 299 removed outlier: 4.924A pdb=" N GLU D 284 " --> pdb=" O GLY D 280 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE D 288 " --> pdb=" O GLU D 284 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY D 298 " --> pdb=" O ASN D 294 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.982A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) removed outlier: 3.806A 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: 4.326A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 366 removed outlier: 4.580A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL D 364 " --> pdb=" O LEU D 360 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 390 removed outlier: 3.982A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N SER D 377 " --> pdb=" O ALA D 373 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN D 390 " --> pdb=" O ALA D 386 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 406 removed outlier: 4.080A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 83 removed outlier: 4.053A pdb=" N ARG D 81 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLN D 83 " --> pdb=" O LYS D 80 " (cutoff:3.500A) Processing helix chain 'D' and resid 144 through 149 removed outlier: 4.750A pdb=" N ASP D 148 " --> pdb=" O PRO D 145 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER D 149 " --> pdb=" O GLU D 146 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 168 removed outlier: 3.830A pdb=" N ILE D 167 " --> pdb=" O TYR D 164 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N GLY D 168 " --> pdb=" O ALA D 165 " (cutoff:3.500A) Processing helix chain 'E' and resid 5 through 52 removed outlier: 4.122A pdb=" N LEU E 9 " --> pdb=" O ARG E 5 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N TYR E 12 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG E 13 " --> pdb=" O LEU E 9 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LYS E 14 " --> pdb=" O GLN E 10 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LYS E 15 " --> pdb=" O ASP E 11 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N LEU E 17 " --> pdb=" O ARG E 13 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLU E 18 " --> pdb=" O LYS E 14 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS E 20 " --> pdb=" O LEU E 16 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASP E 23 " --> pdb=" O HIS E 19 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LYS E 27 " --> pdb=" O ASP E 23 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU E 28 " --> pdb=" O GLY E 24 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLN E 51 " --> pdb=" O LEU E 47 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N SER E 52 " --> pdb=" O LYS E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 4.401A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.658A 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: 4.506A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 4.309A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 5.057A 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: 3.510A pdb=" N ARG E 146 " --> pdb=" O ILE E 142 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU E 147 " --> pdb=" O ARG E 143 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 4.756A 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: 3.675A pdb=" N GLN E 160 " --> pdb=" O PRO E 156 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.556A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) Processing helix chain 'E' and resid 209 through 226 removed outlier: 5.499A pdb=" N ARG E 213 " --> pdb=" O GLY E 209 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LEU E 214 " --> pdb=" O GLU E 210 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ILE E 215 " --> pdb=" O SER E 211 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 265 removed outlier: 3.905A pdb=" N LEU E 260 " --> pdb=" O THR E 256 " (cutoff:3.500A) removed outlier: 4.012A 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: 3.974A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 336 removed outlier: 3.916A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 3.600A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 379 removed outlier: 4.348A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LYS E 378 " --> pdb=" O VAL E 374 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 5.349A pdb=" N SER E 202 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N ILE E 203 " --> pdb=" O SER E 200 " (cutoff:3.500A) removed outlier: 4.114A 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 25 through 36 removed outlier: 4.517A pdb=" N GLU F 32 " --> pdb=" O GLY F 28 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N VAL F 33 " --> pdb=" O ILE F 29 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU F 34 " --> pdb=" O GLY F 30 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N LYS F 35 " --> pdb=" O GLU F 31 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N MET F 36 " --> pdb=" O GLU F 32 " (cutoff:3.500A) Processing helix chain 'F' and resid 40 through 84 removed outlier: 4.104A pdb=" N ARG F 44 " --> pdb=" O GLU F 40 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N THR F 45 " --> pdb=" O ILE F 41 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N LEU F 48 " --> pdb=" O ARG F 44 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER F 50 " --> pdb=" O ARG F 46 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLU F 51 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL F 59 " --> pdb=" O MET F 55 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N LEU F 60 " --> pdb=" O LYS F 56 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL F 62 " --> pdb=" O GLU F 58 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) Processing helix chain 'F' and resid 111 through 116 removed outlier: 4.565A pdb=" N SER F 115 " --> pdb=" O ILE F 111 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLN F 116 " --> pdb=" O ASP F 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 111 through 116' Processing helix chain 'F' and resid 141 through 146 removed outlier: 5.586A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.557A pdb=" N ALA F 174 " --> pdb=" O SER F 170 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N MET F 175 " --> pdb=" O ARG F 171 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.427A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 5.113A 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: 3.620A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 4.742A 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: 3.991A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 244 removed outlier: 5.385A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 252 through 258 removed outlier: 4.687A pdb=" N LEU F 256 " --> pdb=" O ALA F 252 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N VAL F 257 " --> pdb=" O GLY F 253 " (cutoff:3.500A) removed outlier: 5.486A 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: 5.533A pdb=" N LYS F 266 " --> pdb=" O GLY F 262 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU F 267 " --> pdb=" O ASP F 263 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ARG F 269 " --> pdb=" O ALA F 265 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS F 278 " --> pdb=" O LEU F 274 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 292 removed outlier: 4.383A pdb=" N ILE F 291 " --> pdb=" O GLU F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 301 through 318 removed outlier: 5.129A pdb=" N GLU F 305 " --> pdb=" O ALA F 301 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL F 306 " --> pdb=" O GLY F 302 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N ARG F 308 " --> pdb=" O ARG F 304 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 3.683A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) Processing helix chain 'F' and resid 358 through 371 removed outlier: 6.005A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 5.076A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.605A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY F 404 " --> pdb=" O CYS F 400 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N MET F 405 " --> pdb=" O VAL F 401 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG F 410 " --> pdb=" O ILE F 406 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.594A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) Processing helix chain 'u' and resid 22 through 34 Processing helix chain 'u' and resid 37 through 42 removed outlier: 3.788A pdb=" N GLN u 41 " --> pdb=" O PRO u 37 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ARG u 42 " --> pdb=" O PRO u 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 37 through 42' Processing helix chain 'u' and resid 55 through 60 removed outlier: 3.623A pdb=" N TYR u 59 " --> pdb=" O THR u 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 36 removed outlier: 3.975A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 5.516A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 4.949A 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: 3.523A pdb=" N GLN G 92 " --> pdb=" O ARG G 88 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG G 93 " --> pdb=" O SER G 89 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS G 102 " --> pdb=" O ALA G 98 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 128 removed outlier: 3.773A pdb=" N CYS G 115 " --> pdb=" O VAL G 111 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 183 removed outlier: 3.717A pdb=" N SER G 177 " --> pdb=" O THR G 173 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.543A pdb=" N THR G 194 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 3.512A pdb=" N LEU G 242 " --> pdb=" O HIS G 238 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 36 removed outlier: 3.975A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA g 31 " --> pdb=" O TYR g 27 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 5.515A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 4.948A 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: 3.523A pdb=" N GLN g 92 " --> pdb=" O ARG g 88 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG g 93 " --> pdb=" O SER g 89 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS g 102 " --> pdb=" O ALA g 98 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 128 removed outlier: 3.772A pdb=" N CYS g 115 " --> pdb=" O VAL g 111 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 183 removed outlier: 3.717A pdb=" N SER g 177 " --> pdb=" O THR g 173 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 3.542A pdb=" N THR g 194 " --> pdb=" O THR g 190 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 3.511A pdb=" N LEU g 242 " --> pdb=" O HIS g 238 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.536A pdb=" N ALA H 27 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA H 28 " --> pdb=" O TYR H 24 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.850A pdb=" N VAL H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 5.707A 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 101 removed outlier: 3.691A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N HIS H 88 " --> pdb=" O ARG H 84 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N TYR H 97 " --> pdb=" O LEU H 93 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N TYR H 98 " --> pdb=" O ALA H 94 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.581A pdb=" N LEU H 110 " --> pdb=" O PRO H 106 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL H 111 " --> pdb=" O THR H 107 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA H 115 " --> pdb=" O VAL H 111 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR H 122 " --> pdb=" O MET H 118 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 Processing helix chain 'H' and resid 183 through 199 removed outlier: 4.203A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 209 removed outlier: 3.825A pdb=" N ILE H 208 " --> pdb=" O THR H 204 " (cutoff:3.500A) removed outlier: 5.386A 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: 4.124A pdb=" N ALA H 231 " --> pdb=" O LYS H 227 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.535A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ALA h 28 " --> pdb=" O TYR h 24 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 63 removed outlier: 4.850A pdb=" N VAL h 62 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 5.708A 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 101 removed outlier: 3.691A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N HIS h 88 " --> pdb=" O ARG h 84 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR h 97 " --> pdb=" O LEU h 93 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N TYR h 98 " --> pdb=" O ALA h 94 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.580A pdb=" N LEU h 110 " --> pdb=" O PRO h 106 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL h 111 " --> pdb=" O THR h 107 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ALA h 115 " --> pdb=" O VAL h 111 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR h 122 " --> pdb=" O MET h 118 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 Processing helix chain 'h' and resid 183 through 199 removed outlier: 4.203A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 209 removed outlier: 3.824A pdb=" N ILE h 208 " --> pdb=" O THR h 204 " (cutoff:3.500A) removed outlier: 5.385A 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: 4.123A pdb=" N ALA h 231 " --> pdb=" O LYS h 227 " (cutoff:3.500A) Processing helix chain 'I' and resid 18 through 32 removed outlier: 5.476A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N TYR I 23 " --> pdb=" O TYR I 19 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLU I 26 " --> pdb=" O GLU I 22 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA I 27 " --> pdb=" O TYR I 23 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ILE I 28 " --> pdb=" O ALA I 24 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N GLY I 32 " --> pdb=" O ILE I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.570A pdb=" N ALA I 83 " --> pdb=" O ILE I 79 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASN I 84 " --> pdb=" O THR I 80 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU I 98 " --> pdb=" O ALA I 94 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.598A pdb=" N LEU I 110 " --> pdb=" O PRO I 106 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VAL I 111 " --> pdb=" O CYS I 107 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N PHE I 124 " --> pdb=" O ALA I 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 166 through 179 removed outlier: 4.595A pdb=" N ALA I 170 " --> pdb=" O ASN I 166 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALA I 171 " --> pdb=" O ASN I 167 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N SER I 173 " --> pdb=" O ALA I 169 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLN I 177 " --> pdb=" O SER I 173 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.040A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS I 199 " --> pdb=" O LYS I 195 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.962A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.347A 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 250 removed outlier: 3.766A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ARG I 249 " --> pdb=" O ALA I 245 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N GLU I 250 " --> pdb=" O LYS I 246 " (cutoff:3.500A) Processing helix chain 'i' and resid 18 through 32 removed outlier: 5.477A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N TYR i 23 " --> pdb=" O TYR i 19 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLU i 26 " --> pdb=" O GLU i 22 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA i 27 " --> pdb=" O TYR i 23 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE i 28 " --> pdb=" O ALA i 24 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N GLY i 32 " --> pdb=" O ILE i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 3.568A pdb=" N ALA i 83 " --> pdb=" O ILE i 79 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASN i 84 " --> pdb=" O THR i 80 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU i 98 " --> pdb=" O ALA i 94 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.598A pdb=" N LEU i 110 " --> pdb=" O PRO i 106 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VAL i 111 " --> pdb=" O CYS i 107 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE i 124 " --> pdb=" O ALA i 120 " (cutoff:3.500A) Processing helix chain 'i' and resid 166 through 179 removed outlier: 4.595A pdb=" N ALA i 170 " --> pdb=" O ASN i 166 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ALA i 171 " --> pdb=" O ASN i 167 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER i 173 " --> pdb=" O ALA i 169 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLN i 177 " --> pdb=" O SER i 173 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.040A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS i 199 " --> pdb=" O LYS i 195 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.961A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.347A 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 250 removed outlier: 3.765A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ARG i 249 " --> pdb=" O ALA i 245 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N GLU i 250 " --> pdb=" O LYS i 246 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 4.534A pdb=" N GLU J 20 " --> pdb=" O LEU J 16 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N TYR J 21 " --> pdb=" O PHE J 17 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN J 23 " --> pdb=" O VAL J 19 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL J 26 " --> pdb=" O ALA J 22 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.954A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ARG J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 3.611A pdb=" N THR J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR J 119 " --> pdb=" O LYS J 115 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 3.538A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS J 174 " --> pdb=" O GLU J 170 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASN J 175 " --> pdb=" O PHE J 171 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N TYR J 176 " --> pdb=" O LEU J 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 183 removed outlier: 4.057A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) Processing helix chain 'J' and resid 184 through 200 removed outlier: 3.697A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N GLN J 200 " --> pdb=" O LEU J 196 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 239 removed outlier: 3.559A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU J 238 " --> pdb=" O LYS J 234 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ASN J 239 " --> pdb=" O GLU J 235 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 4.534A pdb=" N GLU j 20 " --> pdb=" O LEU j 16 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR j 21 " --> pdb=" O PHE j 17 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN j 23 " --> pdb=" O VAL j 19 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL j 26 " --> pdb=" O ALA j 22 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.953A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N VAL j 89 " --> pdb=" O ASN j 85 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.611A pdb=" N THR j 108 " --> pdb=" O VAL j 104 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR j 119 " --> pdb=" O LYS j 115 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 3.538A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS j 174 " --> pdb=" O GLU j 170 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASN j 175 " --> pdb=" O PHE j 171 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N TYR j 176 " --> pdb=" O LEU j 172 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 183 removed outlier: 4.056A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) Processing helix chain 'j' and resid 184 through 200 removed outlier: 3.697A pdb=" N VAL j 198 " --> pdb=" O ALA j 194 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N GLN j 200 " --> pdb=" O LEU j 196 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 239 removed outlier: 3.560A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU j 238 " --> pdb=" O LYS j 234 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ASN j 239 " --> pdb=" O GLU j 235 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 35 removed outlier: 5.825A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N TYR K 26 " --> pdb=" O PHE K 22 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU K 29 " --> pdb=" O GLU K 25 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N SER K 35 " --> pdb=" O ILE K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 60 through 65 removed outlier: 4.518A pdb=" N ILE K 64 " --> pdb=" O GLU K 60 " (cutoff:3.500A) removed outlier: 5.386A 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: 3.605A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR K 96 " --> pdb=" O ALA K 92 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N HIS K 99 " --> pdb=" O GLU K 95 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 123 removed outlier: 3.870A pdb=" N THR K 113 " --> pdb=" O VAL K 109 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ALA K 115 " --> pdb=" O SER K 111 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA K 120 " --> pdb=" O VAL K 116 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) removed outlier: 5.643A pdb=" N PHE K 123 " --> pdb=" O LEU K 119 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.834A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.604A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 230 through 241 removed outlier: 4.234A pdb=" N LEU K 234 " --> pdb=" O THR K 230 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP K 240 " --> pdb=" O GLU K 236 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 35 removed outlier: 5.825A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N TYR k 26 " --> pdb=" O PHE k 22 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLU k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N SER k 35 " --> pdb=" O ILE k 31 " (cutoff:3.500A) Processing helix chain 'k' and resid 60 through 65 removed outlier: 4.518A pdb=" N ILE k 64 " --> pdb=" O GLU k 60 " (cutoff:3.500A) removed outlier: 5.386A 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: 3.605A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N THR k 96 " --> pdb=" O ALA k 92 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N HIS k 99 " --> pdb=" O GLU k 95 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 123 removed outlier: 3.870A pdb=" N THR k 113 " --> pdb=" O VAL k 109 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ALA k 115 " --> pdb=" O SER k 111 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA k 120 " --> pdb=" O VAL k 116 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N PHE k 123 " --> pdb=" O LEU k 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.833A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 3.603A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 230 through 241 removed outlier: 4.233A pdb=" N LEU k 234 " --> pdb=" O THR k 230 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP k 240 " --> pdb=" O GLU k 236 " (cutoff:3.500A) 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: 3.852A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.912A pdb=" N ALA L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU L 93 " --> pdb=" O ARG L 89 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 122 removed outlier: 3.614A pdb=" N LEU L 108 " --> pdb=" O PRO L 104 " (cutoff:3.500A) removed outlier: 4.242A 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: 4.144A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N THR L 170 " --> pdb=" O GLN L 166 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N TYR L 171 " --> pdb=" O SER L 167 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU L 172 " --> pdb=" O ALA L 168 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU L 173 " --> pdb=" O ARG L 169 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 200 removed outlier: 3.880A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG L 193 " --> pdb=" O LYS L 189 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA L 194 " --> pdb=" O HIS L 190 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU L 195 " --> pdb=" O GLY L 191 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG L 196 " --> pdb=" O LEU L 192 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.210A 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 226 through 233 removed outlier: 5.234A pdb=" N SER L 230 " --> pdb=" O ASP L 226 " (cutoff:3.500A) Proline residue: L 231 - end of helix No H-bonds generated for 'chain 'L' and resid 226 through 233' Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.645A pdb=" N GLU l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.912A pdb=" N ALA l 81 " --> pdb=" O LEU l 77 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU l 93 " --> pdb=" O ARG l 89 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 122 removed outlier: 3.614A pdb=" N LEU l 108 " --> pdb=" O PRO l 104 " (cutoff:3.500A) removed outlier: 4.242A 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: 4.144A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR l 170 " --> pdb=" O GLN l 166 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N TYR l 171 " --> pdb=" O SER l 167 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU l 172 " --> pdb=" O ALA l 168 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU l 173 " --> pdb=" O ARG l 169 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 200 removed outlier: 3.881A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG l 193 " --> pdb=" O LYS l 189 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA l 194 " --> pdb=" O HIS l 190 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU l 195 " --> pdb=" O GLY l 191 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG l 196 " --> pdb=" O LEU l 192 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.210A 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 226 through 233 removed outlier: 5.234A pdb=" N SER l 230 " --> pdb=" O ASP l 226 " (cutoff:3.500A) Proline residue: l 231 - end of helix No H-bonds generated for 'chain 'l' and resid 226 through 233' Processing helix chain 'M' and resid 20 through 33 removed outlier: 3.890A pdb=" N LYS M 28 " --> pdb=" O GLU M 24 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 4.155A pdb=" N ALA M 84 " --> pdb=" O LEU M 80 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.965A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N TYR M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 169 through 180 removed outlier: 3.540A pdb=" N THR M 174 " --> pdb=" O GLN M 170 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 201 removed outlier: 3.969A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA M 194 " --> pdb=" O VAL M 190 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LYS M 195 " --> pdb=" O LYS M 191 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ILE M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 202 through 207 removed outlier: 4.389A pdb=" N ASP M 206 " --> pdb=" O ASP M 202 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LYS M 207 " --> pdb=" O GLU M 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 202 through 207' Processing helix chain 'M' and resid 228 through 233 removed outlier: 4.882A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) removed outlier: 4.127A 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: 3.611A pdb=" N TYR M 238 " --> pdb=" O GLU M 234 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLU M 241 " --> pdb=" O LYS M 237 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N SER M 242 " --> pdb=" O TYR M 238 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 33 removed outlier: 3.891A pdb=" N LYS m 28 " --> pdb=" O GLU m 24 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 4.154A pdb=" N ALA m 84 " --> pdb=" O LEU m 80 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 125 removed outlier: 3.966A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 169 through 180 removed outlier: 3.540A pdb=" N THR m 174 " --> pdb=" O GLN m 170 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 201 removed outlier: 3.969A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA m 194 " --> pdb=" O VAL m 190 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LYS m 195 " --> pdb=" O LYS m 191 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ILE m 196 " --> pdb=" O GLU m 192 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 202 through 207 removed outlier: 4.388A pdb=" N ASP m 206 " --> pdb=" O ASP m 202 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LYS m 207 " --> pdb=" O GLU m 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 202 through 207' Processing helix chain 'm' and resid 228 through 233 removed outlier: 4.882A pdb=" N ARG m 232 " --> pdb=" O PRO m 228 " (cutoff:3.500A) removed outlier: 4.127A 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: 3.611A pdb=" N TYR m 238 " --> pdb=" O GLU m 234 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLU m 241 " --> pdb=" O LYS m 237 " (cutoff:3.500A) removed outlier: 4.955A pdb=" N SER m 242 " --> pdb=" O TYR m 238 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 removed outlier: 3.932A pdb=" N THR N 52 " --> pdb=" O SER N 48 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ILE N 68 " --> pdb=" O GLY N 64 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 91 removed outlier: 3.519A pdb=" N PHE N 83 " --> pdb=" O ALA N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.564A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA N 141 " --> pdb=" O GLY N 137 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TYR N 143 " --> pdb=" O VAL N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 Processing helix chain 'n' and resid 48 through 71 removed outlier: 3.931A pdb=" N THR n 52 " --> pdb=" O SER n 48 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE n 68 " --> pdb=" O GLY n 64 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 91 removed outlier: 3.518A pdb=" N PHE n 83 " --> pdb=" O ALA n 79 " (cutoff:3.500A) Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.564A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA n 141 " --> pdb=" O GLY n 137 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N TYR n 143 " --> pdb=" O VAL n 139 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 Processing helix chain 'O' and resid 48 through 71 removed outlier: 3.785A pdb=" N LEU O 58 " --> pdb=" O MET O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.615A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.699A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL O 137 " --> pdb=" O ALA O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 Processing helix chain 'o' and resid 48 through 71 removed outlier: 3.785A pdb=" N LEU o 58 " --> pdb=" O MET o 54 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.615A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.700A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL o 137 " --> pdb=" O ALA o 133 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 Processing helix chain 'P' and resid 2 through 8 removed outlier: 4.976A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) Processing helix chain 'P' and resid 56 through 79 removed outlier: 3.835A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS P 68 " --> pdb=" O ALA P 64 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 4.285A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 153 removed outlier: 3.530A pdb=" N MET P 146 " --> pdb=" O CYS P 142 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.758A pdb=" N ASP P 176 " --> pdb=" O LEU P 172 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.976A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.836A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS p 68 " --> pdb=" O ALA p 64 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 4.285A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 153 removed outlier: 3.530A pdb=" N MET p 146 " --> pdb=" O CYS p 142 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.758A pdb=" N ASP p 176 " --> pdb=" O LEU p 172 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 71 removed outlier: 5.145A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N GLN Q 55 " --> pdb=" O GLY Q 51 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN Q 63 " --> pdb=" O TYR Q 59 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TYR Q 67 " --> pdb=" O ASN Q 63 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 93 removed outlier: 3.587A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N CYS Q 91 " --> pdb=" O ASN Q 87 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.684A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASP Q 144 " --> pdb=" O LEU Q 140 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N TYR Q 147 " --> pdb=" O LEU Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.859A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLN Q 168 " --> pdb=" O LEU Q 164 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LYS Q 169 " --> pdb=" O GLU Q 165 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG Q 170 " --> pdb=" O GLU Q 166 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 49 through 71 removed outlier: 5.144A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N GLN q 55 " --> pdb=" O GLY q 51 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN q 63 " --> pdb=" O TYR q 59 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYR q 67 " --> pdb=" O ASN q 63 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 93 removed outlier: 3.587A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N CYS q 91 " --> pdb=" O ASN q 87 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.684A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASP q 144 " --> pdb=" O LEU q 140 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N TYR q 147 " --> pdb=" O LEU q 143 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.859A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLN q 168 " --> pdb=" O LEU q 164 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LYS q 169 " --> pdb=" O GLU q 165 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG q 170 " --> pdb=" O GLU q 166 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.545A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLN R 62 " --> pdb=" O LEU R 58 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.812A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.867A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.303A 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: 3.898A pdb=" N GLU R 197 " --> pdb=" O ALA R 193 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLY R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.544A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLN r 62 " --> pdb=" O LEU r 58 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.812A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.869A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.302A 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: 3.897A pdb=" N GLU r 197 " --> pdb=" O ALA r 193 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLY r 201 " --> pdb=" O GLU r 197 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.561A pdb=" N LYS S 66 " --> pdb=" O LEU S 62 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.541A pdb=" N ILE S 88 " --> pdb=" O THR S 84 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 removed outlier: 3.699A pdb=" N LEU S 145 " --> pdb=" O ALA S 141 " (cutoff:3.500A) Proline residue: S 147 - end of helix Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.543A pdb=" N ARG S 173 " --> pdb=" O ASP S 169 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE S 179 " --> pdb=" O VAL S 175 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.561A pdb=" N LYS s 66 " --> pdb=" O LEU s 62 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.541A pdb=" N ILE s 88 " --> pdb=" O THR s 84 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 removed outlier: 3.699A pdb=" N LEU s 145 " --> pdb=" O ALA s 141 " (cutoff:3.500A) Proline residue: s 147 - end of helix Processing helix chain 's' and resid 167 through 186 removed outlier: 3.544A pdb=" N ARG s 173 " --> pdb=" O ASP s 169 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N PHE s 179 " --> pdb=" O VAL s 175 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.629A pdb=" N ILE T 72 " --> pdb=" O GLY T 68 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.535A pdb=" N ARG T 94 " --> pdb=" O SER T 90 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 157 removed outlier: 4.132A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.683A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 180 removed outlier: 3.502A pdb=" N GLU T 170 " --> pdb=" O ARG T 166 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.843A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.308A 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: 3.628A pdb=" N ILE t 72 " --> pdb=" O GLY t 68 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.536A pdb=" N ARG t 94 " --> pdb=" O SER t 90 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 157 removed outlier: 4.132A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.682A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 removed outlier: 3.501A pdb=" N GLU t 170 " --> pdb=" O ARG t 166 " (cutoff:3.500A) Processing helix chain 't' and resid 209 through 215 removed outlier: 4.843A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.308A 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 sheet with id= 1, first strand: chain 'U' and resid 789 through 792 removed outlier: 5.730A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'U' and resid 801 through 804 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'X' and resid 376 through 380 removed outlier: 3.590A 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 348 removed outlier: 4.139A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'Z' and resid 47 through 50 removed outlier: 3.622A pdb=" N LEU Z 48 " --> pdb=" O LYS Z 8 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'a' and resid 321 through 326 removed outlier: 6.744A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N THR a 334 " --> pdb=" O LYS a 321 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'b' and resid 4 through 11 removed outlier: 3.959A pdb=" N ASN b 48 " --> pdb=" O GLU b 4 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU b 54 " --> pdb=" O VAL b 10 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'b' and resid 107 through 114 removed outlier: 3.616A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL b 173 " --> pdb=" O ASN b 142 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'c' and resid 65 through 69 removed outlier: 3.720A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N GLU c 29 " --> pdb=" O SER c 202 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N VAL c 53 " --> pdb=" O SER c 114 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N PHE c 73 " --> pdb=" O LEU c 56 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'A' and resid 96 through 99 removed outlier: 4.588A pdb=" N ARG A 139 " --> pdb=" O LEU A 153 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'A' and resid 110 through 114 Processing sheet with id= 12, first strand: chain 'A' and resid 236 through 240 removed outlier: 3.980A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASP A 275 " --> pdb=" O VAL A 240 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS A 316 " --> pdb=" O CYS A 270 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA A 320 " --> pdb=" O PHE A 274 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N LYS A 210 " --> pdb=" O ILE A 315 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL A 317 " --> pdb=" O LYS A 210 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ARG A 339 " --> pdb=" O GLY A 211 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 129 through 134 removed outlier: 4.959A pdb=" N SER B 129 " --> pdb=" O THR B 125 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N HIS B 131 " --> pdb=" O VAL B 123 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N ILE B 122 " --> pdb=" O GLU B 113 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N SER B 108 " --> pdb=" O LEU B 152 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'B' and resid 246 through 250 removed outlier: 3.855A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N TYR B 225 " --> pdb=" O ILE B 351 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'C' and resid 94 through 98 removed outlier: 3.522A pdb=" N VAL C 97 " --> pdb=" O VAL C 85 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL C 85 " --> pdb=" O VAL C 97 " (cutoff:3.500A) removed outlier: 7.040A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'C' and resid 185 through 189 removed outlier: 4.387A pdb=" N SER C 244 " --> pdb=" O ASN C 288 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS C 290 " --> pdb=" O SER C 244 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ALA C 294 " --> pdb=" O MET C 248 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'D' and resid 87 through 92 removed outlier: 4.206A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'D' and resid 99 through 104 removed outlier: 6.541A pdb=" N ASN D 99 " --> pdb=" O ILE D 115 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ILE D 115 " --> pdb=" O ASN D 99 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL D 103 " --> pdb=" O TYR D 111 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'D' and resid 225 through 231 removed outlier: 3.572A pdb=" N ALA D 310 " --> pdb=" O ILE D 264 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 61 through 64 removed outlier: 6.381A pdb=" N LYS E 68 " --> pdb=" O LEU E 64 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'E' and resid 97 through 100 removed outlier: 4.536A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'E' and resid 194 through 198 removed outlier: 6.387A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE E 229 " --> pdb=" O ASN E 194 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N LYS E 168 " --> pdb=" O VAL E 273 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N MET E 275 " --> pdb=" O LYS E 168 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N TYR E 173 " --> pdb=" O ILE E 299 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 95 through 98 removed outlier: 3.693A pdb=" N GLU F 95 " --> pdb=" O VAL F 123 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) removed outlier: 4.804A pdb=" N LEU F 150 " --> pdb=" O LEU F 164 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 246 through 251 removed outlier: 4.026A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'F' and resid 121 through 126 removed outlier: 3.686A pdb=" N ALA F 122 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU F 134 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'u' and resid 11 through 17 removed outlier: 4.549A pdb=" N LYS u 11 " --> pdb=" O THR u 7 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU u 15 " --> pdb=" O ILE u 3 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N PHE u 4 " --> pdb=" O GLU u 64 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N THR u 66 " --> pdb=" O PHE u 4 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N LYS u 6 " --> pdb=" O THR u 66 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N HIS u 68 " --> pdb=" O LYS u 6 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.274A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET G 80 " --> pdb=" O HIS G 68 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N CYS G 137 " --> pdb=" O THR G 81 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.128A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.273A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N MET g 80 " --> pdb=" O HIS g 68 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) removed outlier: 3.674A 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: 6.127A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.477A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU H 134 " --> pdb=" O SER H 149 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER H 149 " --> pdb=" O LEU H 134 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN H 148 " --> pdb=" O PHE H 156 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASP H 150 " --> pdb=" O ALA H 154 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ALA H 154 " --> pdb=" O ASP H 150 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.638A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.478A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU h 134 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER h 149 " --> pdb=" O LEU h 134 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN h 148 " --> pdb=" O PHE h 156 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASP h 150 " --> pdb=" O ALA h 154 " (cutoff:3.500A) removed outlier: 4.482A 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: 3.638A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 71 through 78 removed outlier: 6.388A pdb=" N ASP I 71 " --> pdb=" O TRP I 139 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TRP I 139 " --> pdb=" O ASP I 71 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY I 157 " --> pdb=" O GLN I 149 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 161 through 164 removed outlier: 4.675A pdb=" N GLY I 36 " --> pdb=" O THR I 162 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N CYS I 34 " --> pdb=" O ILE I 164 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ILE I 37 " --> pdb=" O LEU I 44 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N GLU I 219 " --> pdb=" O LYS I 222 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N LYS I 222 " --> pdb=" O GLU I 219 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'i' and resid 71 through 78 removed outlier: 6.387A pdb=" N ASP i 71 " --> pdb=" O TRP i 139 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TRP i 139 " --> pdb=" O ASP i 71 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLY i 157 " --> pdb=" O GLN i 149 " (cutoff:3.500A) removed outlier: 4.459A 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: 4.675A pdb=" N GLY i 36 " --> pdb=" O THR i 162 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N CYS i 34 " --> pdb=" O ILE i 164 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE i 37 " --> pdb=" O LEU i 44 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N GLU i 219 " --> pdb=" O LYS i 222 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N LYS i 222 " --> pdb=" O GLU i 219 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 62 through 65 removed outlier: 3.623A pdb=" N CYS J 63 " --> pdb=" O MET J 71 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N SER J 130 " --> pdb=" O ALA J 74 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 158 through 162 removed outlier: 3.803A pdb=" N ILE J 161 " --> pdb=" O ALA J 32 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALA J 32 " --> pdb=" O ILE J 161 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'j' and resid 62 through 65 removed outlier: 3.623A pdb=" N CYS j 63 " --> pdb=" O MET j 71 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 3.952A 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: 3.802A pdb=" N ILE j 161 " --> pdb=" O ALA j 32 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALA j 32 " --> pdb=" O ILE j 161 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 66 through 70 removed outlier: 6.465A pdb=" N LYS K 66 " --> pdb=" O MET K 78 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N MET K 78 " --> pdb=" O LYS K 66 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL K 68 " --> pdb=" O CYS K 76 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLY K 144 " --> pdb=" O GLY K 75 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 167 through 171 Processing sheet with id= 45, first strand: chain 'k' and resid 66 through 70 removed outlier: 6.465A pdb=" N LYS k 66 " --> pdb=" O MET k 78 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N MET k 78 " --> pdb=" O LYS k 66 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL k 68 " --> pdb=" O CYS k 76 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLY k 144 " --> pdb=" O GLY k 75 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'k' and resid 167 through 171 Processing sheet with id= 47, first strand: chain 'L' and resid 34 through 39 removed outlier: 4.920A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 69 through 76 removed outlier: 6.510A pdb=" N HIS L 69 " --> pdb=" O TYR L 137 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N TYR L 137 " --> pdb=" O HIS L 69 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU L 133 " --> pdb=" O SER L 73 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'l' and resid 34 through 39 removed outlier: 4.920A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 5.723A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'l' and resid 69 through 76 removed outlier: 6.509A pdb=" N HIS l 69 " --> pdb=" O TYR l 137 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N TYR l 137 " --> pdb=" O HIS l 69 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU l 133 " --> pdb=" O SER l 73 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.967A pdb=" N PHE M 67 " --> pdb=" O MET M 75 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA M 76 " --> pdb=" O MET M 136 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE M 135 " --> pdb=" O ILE M 151 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE M 151 " --> pdb=" O PHE M 135 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 162 through 166 removed outlier: 4.789A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N ALA M 208 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'm' and resid 66 through 69 removed outlier: 3.967A pdb=" N PHE m 67 " --> pdb=" O MET m 75 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N MET m 75 " --> pdb=" O PHE m 67 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA m 76 " --> pdb=" O MET m 136 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE m 135 " --> pdb=" O ILE m 151 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE m 151 " --> pdb=" O PHE m 135 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'm' and resid 162 through 166 removed outlier: 4.789A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N ALA m 208 " --> pdb=" O VAL m 53 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.777A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.617A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE N 174 " --> pdb=" O LEU N 189 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.776A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.033A 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: 6.618A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE n 174 " --> pdb=" O LEU n 189 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.491A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.597A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN O 172 " --> pdb=" O THR O 18 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.490A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.596A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASN o 172 " --> pdb=" O THR o 18 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.743A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 7.103A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.704A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP P 25 " --> pdb=" O ALA P 10 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.744A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.704A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP p 25 " --> pdb=" O ALA p 10 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.730A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N LEU Q 45 " --> pdb=" O LEU Q 103 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N LEU Q 103 " --> pdb=" O LEU Q 45 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL Q 47 " --> pdb=" O ASN Q 101 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.790A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N HIS Q 132 " --> pdb=" O LEU Q 4 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE Q 5 " --> pdb=" O ALA Q 16 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER Q 179 " --> pdb=" O SER Q 17 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.730A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N LEU q 45 " --> pdb=" O LEU q 103 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N LEU q 103 " --> pdb=" O LEU q 45 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N VAL q 47 " --> pdb=" O ASN q 101 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'q' and resid 129 through 132 removed outlier: 3.789A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N HIS q 132 " --> pdb=" O LEU q 4 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE q 5 " --> pdb=" O ALA q 16 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER q 179 " --> pdb=" O SER q 17 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 34 through 37 removed outlier: 3.547A pdb=" N ILE R 37 " --> pdb=" O LEU R 41 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLY R 98 " --> pdb=" O ALA R 46 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ASN R 119 " --> pdb=" O ASP R 115 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.458A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'r' and resid 34 through 37 removed outlier: 3.547A pdb=" N ILE r 37 " --> pdb=" O LEU r 41 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLY r 98 " --> pdb=" O ALA r 46 " (cutoff:3.500A) removed outlier: 4.451A 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: 6.459A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 49 through 56 removed outlier: 6.816A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.965A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASP S 26 " --> pdb=" O THR S 11 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 's' and resid 49 through 56 removed outlier: 6.816A 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: 5.966A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASP s 26 " --> pdb=" O THR s 11 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 42 through 45 removed outlier: 3.641A pdb=" N VAL T 45 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR T 132 " --> pdb=" O TYR T 124 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N VAL T 130 " --> pdb=" O ASP T 126 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.253A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.162A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL T 20 " --> pdb=" O VAL T 192 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N ARG T 186 " --> pdb=" O MET T 26 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 't' and resid 42 through 45 removed outlier: 3.640A pdb=" N VAL t 45 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR t 132 " --> pdb=" O TYR t 124 " (cutoff:3.500A) removed outlier: 4.434A 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: 4.253A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL t 20 " --> pdb=" O VAL t 192 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N ARG t 186 " --> pdb=" O MET t 26 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) 4652 hydrogen bonds defined for protein. 13890 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: 49.86 Time building geometry restraints manager: 35.44 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: 32187 1.33 - 1.46: 18460 1.46 - 1.58: 55175 1.58 - 1.70: 32 1.70 - 1.82: 1009 Bond restraints: 106863 Sorted by residual: bond pdb=" CA GLN Y 184 " pdb=" C GLN Y 184 " ideal model delta sigma weight residual 1.524 1.651 -0.127 1.24e-02 6.50e+03 1.05e+02 bond pdb=" N GLN Y 184 " pdb=" CA GLN Y 184 " ideal model delta sigma weight residual 1.457 1.544 -0.087 1.06e-02 8.90e+03 6.77e+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 6.75e+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 6.41e+01 bond pdb=" CA LEU Y 186 " pdb=" C LEU Y 186 " ideal model delta sigma weight residual 1.522 1.596 -0.073 9.30e-03 1.16e+04 6.23e+01 ... (remaining 106858 not shown) Histogram of bond angle deviations from ideal: 91.61 - 102.86: 618 102.86 - 114.11: 63363 114.11 - 125.36: 79079 125.36 - 136.61: 1466 136.61 - 147.86: 4 Bond angle restraints: 144530 Sorted by residual: angle pdb=" PA ATP A 501 " pdb=" O3A ATP A 501 " pdb=" PB ATP A 501 " ideal model delta sigma weight residual 136.83 116.84 19.99 1.00e+00 1.00e+00 4.00e+02 angle pdb=" PA ATP F 501 " pdb=" O3A ATP F 501 " pdb=" PB ATP F 501 " ideal model delta sigma weight residual 136.83 117.08 19.75 1.00e+00 1.00e+00 3.90e+02 angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 122.09 17.78 1.00e+00 1.00e+00 3.16e+02 angle pdb=" PA ATP D 501 " pdb=" O3A ATP D 501 " pdb=" PB ATP D 501 " ideal model delta sigma weight residual 136.83 119.24 17.59 1.00e+00 1.00e+00 3.09e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 122.44 17.43 1.00e+00 1.00e+00 3.04e+02 ... (remaining 144525 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 29.17: 63724 29.17 - 58.33: 1282 58.33 - 87.50: 121 87.50 - 116.66: 1 116.66 - 145.83: 3 Dihedral angle restraints: 65131 sinusoidal: 25941 harmonic: 39190 Sorted by residual: dihedral pdb=" CA ARG f 807 " pdb=" C ARG f 807 " pdb=" N ASN f 808 " pdb=" CA ASN f 808 " ideal model delta harmonic sigma weight residual -180.00 -116.16 -63.84 0 5.00e+00 4.00e-02 1.63e+02 dihedral pdb=" CA TYR Y 294 " pdb=" C TYR Y 294 " pdb=" N TYR Y 295 " pdb=" CA TYR Y 295 " ideal model delta harmonic sigma weight residual -180.00 -120.66 -59.34 0 5.00e+00 4.00e-02 1.41e+02 dihedral pdb=" CA GLN e 55 " pdb=" C GLN e 55 " pdb=" N LEU e 56 " pdb=" CA LEU e 56 " ideal model delta harmonic sigma weight residual 180.00 122.85 57.15 0 5.00e+00 4.00e-02 1.31e+02 ... (remaining 65128 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.098: 15043 0.098 - 0.197: 1307 0.197 - 0.295: 72 0.295 - 0.393: 11 0.393 - 0.492: 3 Chirality restraints: 16436 Sorted by residual: chirality pdb=" CB ILE V 342 " pdb=" CA ILE V 342 " pdb=" CG1 ILE V 342 " pdb=" CG2 ILE V 342 " both_signs ideal model delta sigma weight residual False 2.64 2.15 0.49 2.00e-01 2.50e+01 6.04e+00 chirality pdb=" CB ILE Y 191 " pdb=" CA ILE Y 191 " pdb=" CG1 ILE Y 191 " pdb=" CG2 ILE Y 191 " both_signs ideal model delta sigma weight residual False 2.64 2.19 0.46 2.00e-01 2.50e+01 5.26e+00 chirality pdb=" CA TYR Y 292 " pdb=" N TYR Y 292 " pdb=" C TYR Y 292 " pdb=" CB TYR Y 292 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.35e+00 ... (remaining 16433 not shown) Planarity restraints: 18702 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB HIS e 63 " -0.048 2.00e-02 2.50e+03 4.89e-02 3.59e+01 pdb=" CG HIS e 63 " 0.101 2.00e-02 2.50e+03 pdb=" ND1 HIS e 63 " -0.027 2.00e-02 2.50e+03 pdb=" CD2 HIS e 63 " -0.003 2.00e-02 2.50e+03 pdb=" CE1 HIS e 63 " 0.010 2.00e-02 2.50e+03 pdb=" NE2 HIS e 63 " -0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS Y 291 " 0.025 2.00e-02 2.50e+03 4.11e-02 2.53e+01 pdb=" CG HIS Y 291 " -0.082 2.00e-02 2.50e+03 pdb=" ND1 HIS Y 291 " 0.041 2.00e-02 2.50e+03 pdb=" CD2 HIS Y 291 " 0.026 2.00e-02 2.50e+03 pdb=" CE1 HIS Y 291 " -0.018 2.00e-02 2.50e+03 pdb=" NE2 HIS Y 291 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP f 755 " 0.079 5.00e-02 4.00e+02 1.20e-01 2.32e+01 pdb=" N PRO f 756 " -0.208 5.00e-02 4.00e+02 pdb=" CA PRO f 756 " 0.063 5.00e-02 4.00e+02 pdb=" CD PRO f 756 " 0.066 5.00e-02 4.00e+02 ... (remaining 18699 not shown) Histogram of nonbonded interaction distances: 1.34 - 2.05: 3 2.05 - 2.76: 18157 2.76 - 3.47: 142310 3.47 - 4.19: 244652 4.19 - 4.90: 417826 Nonbonded interactions: 822948 Sorted by model distance: nonbonded pdb=" C GLY u 76 " pdb=" NZ LYS v 25 " model vdw 1.337 3.350 nonbonded pdb=" OE2 GLU c 52 " pdb="ZN ZN c 401 " model vdw 2.016 2.230 nonbonded pdb=" O3B ATP F 501 " pdb="MG MG F 502 " model vdw 2.034 2.170 nonbonded pdb=" OG1 THR F 234 " pdb="MG MG F 502 " model vdw 2.055 2.170 nonbonded pdb=" O1B ATP D 501 " pdb="MG MG D 502 " model vdw 2.072 2.170 ... (remaining 822943 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 16.140 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 46.470 Check model and map are aligned: 1.210 Set scattering table: 0.740 Process input model: 281.670 Find NCS groups from input model: 6.430 Set up NCS constraints: 1.110 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:2.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 356.470 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8385 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 : 0.006 0.141 106863 Z= 0.366 Angle : 1.051 26.452 144530 Z= 0.573 Chirality : 0.056 0.492 16436 Planarity : 0.007 0.120 18702 Dihedral : 11.326 145.829 39909 Min Nonbonded Distance : 1.337 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.35 % Allowed : 8.73 % Favored : 90.92 % Rotamer: Outliers : 0.46 % Allowed : 4.02 % Favored : 95.51 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 1.70 % Twisted General : 0.45 % 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: -4.90 (0.06), residues: 13374 helix: -3.95 (0.03), residues: 5587 sheet: -1.50 (0.12), residues: 1901 loop : -3.01 (0.07), residues: 5886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.003 TRP Y 174 HIS 0.054 0.002 HIS Y 291 PHE 0.067 0.003 PHE V 361 TYR 0.073 0.003 TYR e 65 ARG 0.062 0.001 ARG e 57 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1371 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 1319 time to evaluate : 9.769 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: U 137 MET cc_start: 0.9070 (tpp) cc_final: 0.8827 (tpp) REVERT: U 188 MET cc_start: 0.6985 (tpp) cc_final: 0.5815 (tpt) REVERT: U 325 MET cc_start: 0.8999 (ptm) cc_final: 0.8787 (ppp) REVERT: U 520 MET cc_start: 0.9059 (mmm) cc_final: 0.8632 (mmm) REVERT: U 775 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8820 (tt) REVERT: V 175 MET cc_start: 0.8935 (mtt) cc_final: 0.8434 (mtt) REVERT: V 301 GLU cc_start: 0.8556 (tp30) cc_final: 0.8231 (tp30) REVERT: W 83 LEU cc_start: 0.8605 (mp) cc_final: 0.8317 (pp) REVERT: W 125 ILE cc_start: 0.9299 (tp) cc_final: 0.8876 (pt) REVERT: W 315 MET cc_start: 0.6127 (ptm) cc_final: 0.5910 (ptp) REVERT: X 110 CYS cc_start: 0.9399 (m) cc_final: 0.9118 (t) REVERT: X 266 ASP cc_start: 0.9321 (m-30) cc_final: 0.8833 (t0) REVERT: Y 99 GLU cc_start: 0.7343 (mt-10) cc_final: 0.7073 (mm-30) REVERT: Z 189 GLN cc_start: 0.8578 (mm110) cc_final: 0.8249 (mm-40) REVERT: a 112 ILE cc_start: 0.9158 (OUTLIER) cc_final: 0.8837 (tp) REVERT: a 333 MET cc_start: 0.8294 (mmp) cc_final: 0.7861 (tmm) REVERT: c 71 ASP cc_start: 0.8776 (t0) cc_final: 0.8437 (m-30) REVERT: d 75 MET cc_start: 0.9353 (tpt) cc_final: 0.9133 (tpt) REVERT: d 168 ASP cc_start: 0.9391 (m-30) cc_final: 0.9041 (m-30) REVERT: d 172 ASP cc_start: 0.9222 (t0) cc_final: 0.8755 (m-30) REVERT: e 1 MET cc_start: 0.6669 (pmm) cc_final: 0.6381 (ppp) REVERT: e 5 LYS cc_start: 0.2032 (ttmt) cc_final: 0.1410 (tmtt) REVERT: f 51 GLN cc_start: 0.8537 (mt0) cc_final: 0.8287 (pm20) REVERT: f 154 TRP cc_start: 0.7501 (t-100) cc_final: 0.7255 (t60) REVERT: f 175 ASP cc_start: 0.6024 (t0) cc_final: 0.5600 (m-30) REVERT: f 194 TYR cc_start: 0.9189 (t80) cc_final: 0.8918 (t80) REVERT: f 649 HIS cc_start: 0.8725 (m-70) cc_final: 0.8337 (m-70) REVERT: f 666 ILE cc_start: 0.8072 (mp) cc_final: 0.7371 (mp) REVERT: f 672 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8358 (tt) REVERT: f 675 PHE cc_start: 0.9129 (m-10) cc_final: 0.8893 (m-80) REVERT: f 684 PRO cc_start: 0.9246 (Cg_endo) cc_final: 0.8288 (Cg_exo) REVERT: f 687 ARG cc_start: 0.8755 (ttm-80) cc_final: 0.8360 (ttt180) REVERT: f 688 ARG cc_start: 0.8113 (mpt180) cc_final: 0.7017 (mmt180) REVERT: A 177 VAL cc_start: 0.9414 (t) cc_final: 0.9052 (p) REVERT: A 180 CYS cc_start: 0.8136 (m) cc_final: 0.7850 (m) REVERT: A 347 ASP cc_start: 0.7597 (p0) cc_final: 0.7378 (p0) REVERT: A 360 ARG cc_start: 0.8789 (ppt-90) cc_final: 0.8497 (ttp80) REVERT: B 314 ASN cc_start: 0.9374 (t0) cc_final: 0.9146 (t0) REVERT: B 357 ASP cc_start: 0.7144 (p0) cc_final: 0.6795 (p0) REVERT: C 299 ASP cc_start: 0.8296 (m-30) cc_final: 0.7632 (t0) REVERT: C 391 MET cc_start: 0.7667 (mtp) cc_final: 0.7118 (mtp) REVERT: D 296 MET cc_start: 0.8909 (tpt) cc_final: 0.8687 (tpp) REVERT: E 258 MET cc_start: 0.8795 (mtm) cc_final: 0.8108 (mtm) REVERT: F 102 ASN cc_start: 0.6970 (OUTLIER) cc_final: 0.5891 (m110) REVERT: G 120 ASP cc_start: 0.8672 (m-30) cc_final: 0.8395 (m-30) REVERT: L 26 MET cc_start: 0.7389 (mmt) cc_final: 0.7094 (mmt) REVERT: L 132 LEU cc_start: 0.9603 (mt) cc_final: 0.9391 (mp) REVERT: N 106 GLN cc_start: 0.8779 (tp40) cc_final: 0.8529 (tp-100) REVERT: O 98 LEU cc_start: 0.9690 (mt) cc_final: 0.9469 (mp) REVERT: Q 49 GLU cc_start: 0.8586 (tp30) cc_final: 0.8307 (tm-30) REVERT: Q 68 LYS cc_start: 0.9447 (tmtp) cc_final: 0.9078 (tppt) REVERT: Q 171 PHE cc_start: 0.8261 (m-10) cc_final: 0.7868 (m-80) REVERT: h 79 MET cc_start: 0.8900 (ptp) cc_final: 0.7774 (tpt) REVERT: i 72 MET cc_start: 0.8921 (mtm) cc_final: 0.8640 (mtt) REVERT: i 202 ASP cc_start: 0.8460 (m-30) cc_final: 0.8170 (p0) REVERT: j 30 SER cc_start: 0.8501 (m) cc_final: 0.8277 (p) REVERT: k 78 MET cc_start: 0.8894 (ptp) cc_final: 0.8578 (ppp) REVERT: k 84 ASP cc_start: 0.8953 (m-30) cc_final: 0.8315 (t0) REVERT: k 107 MET cc_start: 0.8270 (ttm) cc_final: 0.7999 (ttm) REVERT: o 135 MET cc_start: 0.9100 (tpp) cc_final: 0.8864 (tpp) REVERT: p 146 MET cc_start: 0.9131 (mtm) cc_final: 0.8919 (mtt) REVERT: q 74 GLU cc_start: 0.7872 (tt0) cc_final: 0.7542 (tt0) REVERT: q 171 PHE cc_start: 0.8213 (m-10) cc_final: 0.7971 (m-80) REVERT: r 67 GLU cc_start: 0.9211 (tt0) cc_final: 0.8865 (tm-30) REVERT: r 72 GLU cc_start: 0.8868 (tt0) cc_final: 0.8550 (mt-10) REVERT: r 97 MET cc_start: 0.8242 (ttt) cc_final: 0.7693 (tmm) REVERT: s 18 GLU cc_start: 0.8457 (tp30) cc_final: 0.8250 (tm-30) REVERT: s 105 TYR cc_start: 0.8158 (t80) cc_final: 0.7784 (t80) REVERT: t 47 ASN cc_start: 0.8780 (m-40) cc_final: 0.8521 (m-40) REVERT: t 64 LYS cc_start: 0.9648 (tttt) cc_final: 0.9416 (ttmt) outliers start: 52 outliers final: 9 residues processed: 1370 average time/residue: 1.0193 time to fit residues: 2325.3733 Evaluate side-chains 759 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 746 time to evaluate : 9.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain f residue 672 LEU Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain F residue 102 ASN Chi-restraints excluded: chain F residue 300 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1123 optimal weight: 9.9990 chunk 1008 optimal weight: 9.9990 chunk 559 optimal weight: 5.9990 chunk 344 optimal weight: 4.9990 chunk 679 optimal weight: 10.0000 chunk 538 optimal weight: 10.0000 chunk 1042 optimal weight: 20.0000 chunk 403 optimal weight: 7.9990 chunk 633 optimal weight: 30.0000 chunk 775 optimal weight: 2.9990 chunk 1207 optimal weight: 5.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 ASN U 115 ASN U 345 ASN U 415 HIS U 527 GLN U 595 ASN U 647 HIS U 665 ASN U 734 GLN U 749 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 768 GLN ** U 880 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 177 ASN ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 214 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 242 HIS V 247 GLN ** V 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 41 GLN ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 GLN W 235 GLN W 236 HIS ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 292 GLN X 296 ASN X 329 ASN X 333 GLN X 334 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 344 HIS ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 96 HIS Z 102 HIS Z 193 ASN Z 229 GLN a 23 HIS ** a 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 257 GLN a 287 ASN a 369 HIS a 370 GLN b 142 ASN ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 183 HIS c 197 ASN c 199 HIS c 237 HIS c 254 ASN c 269 GLN c 287 HIS d 15 ASN ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 112 ASN ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN f 327 ASN ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 387 GLN f 396 ASN f 457 ASN f 531 ASN f 565 ASN f 611 GLN f 614 HIS f 619 HIS f 677 HIS f 737 ASN ** f 766 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 786 GLN A 304 ASN A 353 HIS A 358 HIS ** B 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 HIS B 193 GLN B 277 HIS C 124 HIS ** C 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 278 ASN C 332 HIS D 135 HIS D 187 HIS ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 414 HIS ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 45 ASN E 121 ASN ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 220 ASN E 225 HIS E 254 GLN ** E 263 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 316 HIS F 83 ASN F 102 ASN F 110 ASN F 255 GLN ** F 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 25 ASN ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 21 GLN H 102 GLN ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 200 GLN K 99 HIS K 118 ASN K 155 HIS ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN ** K 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 117 GLN L 166 GLN M 72 HIS M 110 HIS N 66 HIS ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 66 HIS O 165 ASN Q 101 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN ** S 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 81 HIS ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 116 GLN j 200 GLN k 99 HIS ** k 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 224 GLN ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 117 GLN m 72 HIS m 97 ASN n 66 HIS o 85 GLN o 165 ASN p 173 ASN q 32 HIS q 101 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 89 GLN s 159 GLN Total number of N/Q/H flips: 112 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.2382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 106863 Z= 0.299 Angle : 0.783 18.052 144530 Z= 0.412 Chirality : 0.046 0.294 16436 Planarity : 0.006 0.105 18702 Dihedral : 7.616 150.305 14847 Min Nonbonded Distance : 1.835 Molprobity Statistics. All-atom Clashscore : 15.05 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.36 % Favored : 91.45 % Rotamer: Outliers : 1.69 % Allowed : 8.43 % Favored : 89.88 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 1.27 % Twisted General : 0.25 % 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: -2.98 (0.07), residues: 13374 helix: -1.55 (0.06), residues: 5949 sheet: -0.98 (0.11), residues: 1922 loop : -2.76 (0.08), residues: 5503 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP Y 286 HIS 0.034 0.002 HIS e 63 PHE 0.033 0.002 PHE V 361 TYR 0.062 0.002 TYR e 65 ARG 0.010 0.001 ARG f 740 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 954 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 765 time to evaluate : 9.667 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: U 137 MET cc_start: 0.9098 (tpp) cc_final: 0.8820 (tpp) REVERT: U 244 MET cc_start: 0.8693 (ptp) cc_final: 0.8459 (pmm) REVERT: U 520 MET cc_start: 0.9119 (mmm) cc_final: 0.8711 (mmm) REVERT: U 556 MET cc_start: 0.9136 (tpp) cc_final: 0.8929 (mmm) REVERT: U 560 MET cc_start: 0.8710 (mmm) cc_final: 0.8128 (mmp) REVERT: U 775 LEU cc_start: 0.9394 (OUTLIER) cc_final: 0.9157 (tm) REVERT: U 885 MET cc_start: 0.7985 (OUTLIER) cc_final: 0.7772 (mpp) REVERT: V 309 MET cc_start: 0.9201 (mmm) cc_final: 0.8972 (mmm) REVERT: W 83 LEU cc_start: 0.8649 (mp) cc_final: 0.8182 (pp) REVERT: X 50 ILE cc_start: 0.8599 (OUTLIER) cc_final: 0.8311 (tt) REVERT: X 110 CYS cc_start: 0.9415 (m) cc_final: 0.9014 (t) REVERT: X 143 TYR cc_start: 0.7815 (t80) cc_final: 0.7600 (t80) REVERT: X 266 ASP cc_start: 0.9341 (m-30) cc_final: 0.8778 (t0) REVERT: Z 78 MET cc_start: 0.9283 (tpp) cc_final: 0.8923 (mmm) REVERT: Z 257 MET cc_start: 0.9300 (mmm) cc_final: 0.8892 (mmp) REVERT: a 312 MET cc_start: 0.9151 (mtp) cc_final: 0.8760 (mtp) REVERT: b 107 MET cc_start: 0.9196 (mtm) cc_final: 0.8839 (mtt) REVERT: b 164 ASP cc_start: 0.7836 (m-30) cc_final: 0.7625 (m-30) REVERT: c 71 ASP cc_start: 0.8942 (t0) cc_final: 0.8545 (m-30) REVERT: c 98 MET cc_start: 0.9277 (mtp) cc_final: 0.8820 (mtp) REVERT: c 226 MET cc_start: 0.9306 (mpp) cc_final: 0.9088 (mpp) REVERT: d 168 ASP cc_start: 0.9415 (m-30) cc_final: 0.9214 (m-30) REVERT: d 172 ASP cc_start: 0.9420 (t0) cc_final: 0.9047 (m-30) REVERT: f 63 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8409 (mp) REVERT: f 275 MET cc_start: 0.9329 (ttp) cc_final: 0.8945 (ptm) REVERT: f 321 MET cc_start: 0.8274 (tpp) cc_final: 0.7902 (mmm) REVERT: f 336 GLU cc_start: 0.8583 (mm-30) cc_final: 0.7590 (tt0) REVERT: f 582 VAL cc_start: 0.8332 (OUTLIER) cc_final: 0.8085 (p) REVERT: f 687 ARG cc_start: 0.8875 (ttm-80) cc_final: 0.8419 (ttt180) REVERT: f 688 ARG cc_start: 0.8253 (mpt180) cc_final: 0.7215 (mmt180) REVERT: f 744 MET cc_start: 0.9204 (tmm) cc_final: 0.8286 (tpt) REVERT: f 748 LEU cc_start: 0.9495 (tp) cc_final: 0.9135 (mt) REVERT: A 177 VAL cc_start: 0.9449 (OUTLIER) cc_final: 0.9060 (p) REVERT: A 347 ASP cc_start: 0.7811 (p0) cc_final: 0.7576 (p0) REVERT: B 357 ASP cc_start: 0.7071 (p0) cc_final: 0.6591 (t0) REVERT: E 258 MET cc_start: 0.8893 (mtm) cc_final: 0.8595 (mtm) REVERT: F 310 MET cc_start: 0.9191 (ttp) cc_final: 0.8964 (ptm) REVERT: u 64 GLU cc_start: 0.9314 (mm-30) cc_final: 0.8134 (mm-30) REVERT: G 120 ASP cc_start: 0.8688 (m-30) cc_final: 0.8413 (m-30) REVERT: J 71 MET cc_start: 0.8599 (mmm) cc_final: 0.8094 (tmm) REVERT: L 26 MET cc_start: 0.7260 (mmt) cc_final: 0.7004 (mmt) REVERT: L 132 LEU cc_start: 0.9617 (mt) cc_final: 0.9417 (mp) REVERT: N 106 GLN cc_start: 0.8829 (tp40) cc_final: 0.8552 (tm-30) REVERT: O 89 ARG cc_start: 0.8604 (ttp-110) cc_final: 0.8263 (ttp80) REVERT: P 88 MET cc_start: 0.9261 (ttp) cc_final: 0.9008 (ttp) REVERT: P 146 MET cc_start: 0.9236 (mtm) cc_final: 0.8960 (mtm) REVERT: Q 49 GLU cc_start: 0.8532 (tp30) cc_final: 0.8044 (tm-30) REVERT: R 97 MET cc_start: 0.8359 (ttm) cc_final: 0.8090 (mtp) REVERT: S 105 TYR cc_start: 0.8479 (t80) cc_final: 0.8235 (t80) REVERT: S 116 GLU cc_start: 0.8639 (mp0) cc_final: 0.8410 (mp0) REVERT: T 5 MET cc_start: 0.8895 (mmm) cc_final: 0.8582 (mmm) REVERT: h 69 THR cc_start: 0.9385 (OUTLIER) cc_final: 0.9043 (p) REVERT: h 79 MET cc_start: 0.8886 (ptp) cc_final: 0.7912 (tpt) REVERT: h 181 ASP cc_start: 0.9368 (p0) cc_final: 0.9036 (p0) REVERT: i 174 MET cc_start: 0.9289 (OUTLIER) cc_final: 0.9049 (tmm) REVERT: i 202 ASP cc_start: 0.8473 (m-30) cc_final: 0.8166 (p0) REVERT: j 30 SER cc_start: 0.8648 (m) cc_final: 0.8329 (p) REVERT: j 71 MET cc_start: 0.8355 (OUTLIER) cc_final: 0.7764 (tmm) REVERT: k 84 ASP cc_start: 0.8932 (m-30) cc_final: 0.8481 (t0) REVERT: m 27 MET cc_start: 0.9110 (tpp) cc_final: 0.8677 (mmt) REVERT: m 184 MET cc_start: 0.9208 (mmm) cc_final: 0.8657 (mtp) REVERT: o 22 GLU cc_start: 0.8948 (tm-30) cc_final: 0.8690 (tm-30) REVERT: o 135 MET cc_start: 0.9253 (tpp) cc_final: 0.9016 (tpp) REVERT: p 88 MET cc_start: 0.9216 (ttp) cc_final: 0.8458 (ttt) REVERT: r 72 GLU cc_start: 0.8876 (tt0) cc_final: 0.8616 (mt-10) REVERT: r 93 MET cc_start: 0.9212 (mtm) cc_final: 0.8745 (mpp) REVERT: r 97 MET cc_start: 0.8225 (ttt) cc_final: 0.7783 (tmm) REVERT: s 18 GLU cc_start: 0.8471 (tp30) cc_final: 0.8264 (tm-30) REVERT: s 74 MET cc_start: 0.9069 (mtm) cc_final: 0.8862 (mtm) REVERT: t 64 LYS cc_start: 0.9483 (tttt) cc_final: 0.9168 (ttmt) REVERT: t 96 MET cc_start: 0.9120 (mmm) cc_final: 0.8612 (mmm) outliers start: 189 outliers final: 70 residues processed: 912 average time/residue: 0.9395 time to fit residues: 1500.0920 Evaluate side-chains 724 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 645 time to evaluate : 11.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain V residue 121 PHE Chi-restraints excluded: chain V residue 269 LYS Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain W residue 3 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 281 ASN Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 168 GLU Chi-restraints excluded: chain Y residue 77 ASN Chi-restraints excluded: chain Y residue 246 ILE Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 349 MET Chi-restraints excluded: chain b residue 185 SER Chi-restraints excluded: chain c residue 250 GLU Chi-restraints excluded: chain f residue 63 LEU Chi-restraints excluded: chain f residue 170 TRP Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 623 LYS Chi-restraints excluded: chain f residue 677 HIS Chi-restraints excluded: chain f residue 761 MET Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 120 HIS Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 130 GLU Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 431 GLN Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain E residue 132 TYR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain L residue 6 TYR Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 163 CYS Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain T residue 127 MET Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 174 MET Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain j residue 221 ASN Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 203 LYS Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain s residue 33 PHE Chi-restraints excluded: chain t residue 70 MET Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 671 optimal weight: 0.9990 chunk 374 optimal weight: 0.8980 chunk 1005 optimal weight: 20.0000 chunk 822 optimal weight: 5.9990 chunk 333 optimal weight: 9.9990 chunk 1209 optimal weight: 20.0000 chunk 1307 optimal weight: 20.0000 chunk 1077 optimal weight: 10.0000 chunk 1199 optimal weight: 8.9990 chunk 412 optimal weight: 20.0000 chunk 970 optimal weight: 8.9990 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 115 ASN U 207 ASN ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN U 527 GLN U 665 ASN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 880 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 124 ASN ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 260 HIS ** V 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 473 GLN ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 349 HIS ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** 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 650 GLN f 677 HIS f 752 HIS f 855 GLN ** f 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 120 HIS ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 40 GLN C 64 GLN ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 257 ASN E 19 HIS ** E 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 263 GLN F 255 GLN F 315 ASN ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 53 HIS ** J 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 200 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 190 HIS ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 65 GLN R 29 GLN R 38 ASN R 85 ASN h 102 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 200 GLN ** k 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 159 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8475 moved from start: 0.3072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 106863 Z= 0.267 Angle : 0.714 17.264 144530 Z= 0.373 Chirality : 0.044 0.278 16436 Planarity : 0.005 0.104 18702 Dihedral : 7.225 150.849 14839 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 15.02 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.48 % Favored : 91.35 % Rotamer: Outliers : 2.04 % Allowed : 9.45 % Favored : 88.52 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.85 % Twisted General : 0.24 % 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: -2.08 (0.07), residues: 13374 helix: -0.55 (0.06), residues: 6015 sheet: -0.69 (0.12), residues: 1942 loop : -2.59 (0.08), residues: 5417 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP K 100 HIS 0.032 0.001 HIS e 63 PHE 0.026 0.002 PHE K 229 TYR 0.060 0.002 TYR Y 292 ARG 0.025 0.001 ARG V 345 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 905 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 677 time to evaluate : 9.463 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: U 137 MET cc_start: 0.9098 (tpp) cc_final: 0.8839 (tpp) REVERT: U 244 MET cc_start: 0.8658 (ptp) cc_final: 0.8366 (pmm) REVERT: U 325 MET cc_start: 0.9033 (ptp) cc_final: 0.8745 (pmm) REVERT: U 333 MET cc_start: 0.8371 (pmm) cc_final: 0.8138 (pmm) REVERT: U 520 MET cc_start: 0.9091 (mmm) cc_final: 0.8680 (mmm) REVERT: U 527 GLN cc_start: 0.9434 (OUTLIER) cc_final: 0.9122 (pp30) REVERT: U 560 MET cc_start: 0.8685 (mmm) cc_final: 0.8244 (mmp) REVERT: U 725 MET cc_start: 0.9065 (mpp) cc_final: 0.8721 (mpp) REVERT: U 885 MET cc_start: 0.8018 (OUTLIER) cc_final: 0.7818 (mpp) REVERT: V 309 MET cc_start: 0.9237 (mmm) cc_final: 0.9003 (mmm) REVERT: V 358 MET cc_start: 0.8596 (mtt) cc_final: 0.8061 (mpp) REVERT: V 494 MET cc_start: 0.8555 (tpt) cc_final: 0.8131 (tpp) REVERT: W 83 LEU cc_start: 0.8514 (mp) cc_final: 0.8072 (pp) REVERT: W 177 MET cc_start: 0.8901 (mmm) cc_final: 0.8633 (mmm) REVERT: W 315 MET cc_start: 0.5564 (ptm) cc_final: 0.5211 (ptm) REVERT: W 375 MET cc_start: 0.8611 (mmm) cc_final: 0.7915 (mmm) REVERT: X 50 ILE cc_start: 0.8549 (OUTLIER) cc_final: 0.8271 (tt) REVERT: X 99 MET cc_start: 0.7296 (ptm) cc_final: 0.6879 (ppp) REVERT: X 110 CYS cc_start: 0.9389 (m) cc_final: 0.9009 (t) REVERT: X 143 TYR cc_start: 0.7882 (t80) cc_final: 0.7617 (t80) REVERT: X 217 ILE cc_start: 0.9365 (OUTLIER) cc_final: 0.9079 (tt) REVERT: X 254 MET cc_start: 0.9252 (ptp) cc_final: 0.8997 (ptt) REVERT: X 256 LEU cc_start: 0.9575 (tm) cc_final: 0.8911 (tt) REVERT: X 266 ASP cc_start: 0.9374 (m-30) cc_final: 0.8886 (t0) REVERT: Y 73 MET cc_start: 0.9208 (mtp) cc_final: 0.8929 (ptp) REVERT: Y 389 MET cc_start: 0.6123 (OUTLIER) cc_final: 0.5626 (tpt) REVERT: Z 257 MET cc_start: 0.9330 (mmm) cc_final: 0.8984 (mmp) REVERT: a 312 MET cc_start: 0.9229 (mtp) cc_final: 0.8805 (mtp) REVERT: c 71 ASP cc_start: 0.8981 (t0) cc_final: 0.8572 (m-30) REVERT: c 167 MET cc_start: 0.8728 (pmm) cc_final: 0.7868 (pmm) REVERT: c 226 MET cc_start: 0.9314 (mpp) cc_final: 0.9081 (mpp) REVERT: c 268 GLU cc_start: 0.9206 (OUTLIER) cc_final: 0.8972 (pp20) REVERT: c 303 MET cc_start: 0.9360 (mmp) cc_final: 0.9037 (mmm) REVERT: d 75 MET cc_start: 0.9446 (tpt) cc_final: 0.9044 (tpt) REVERT: d 168 ASP cc_start: 0.9413 (m-30) cc_final: 0.9134 (p0) REVERT: d 172 ASP cc_start: 0.9452 (t0) cc_final: 0.9079 (m-30) REVERT: d 255 MET cc_start: 0.8459 (mmp) cc_final: 0.8113 (mmp) REVERT: f 1 MET cc_start: 0.2696 (tmm) cc_final: 0.1862 (tmm) REVERT: f 89 MET cc_start: 0.8305 (tpp) cc_final: 0.8007 (tpp) REVERT: f 106 LEU cc_start: 0.4983 (OUTLIER) cc_final: 0.3480 (mp) REVERT: f 129 LEU cc_start: 0.6030 (OUTLIER) cc_final: 0.5658 (tm) REVERT: f 154 TRP cc_start: 0.6548 (t60) cc_final: 0.6336 (t60) REVERT: f 275 MET cc_start: 0.9319 (ttp) cc_final: 0.8989 (ptm) REVERT: f 336 GLU cc_start: 0.8355 (mm-30) cc_final: 0.7551 (tt0) REVERT: f 582 VAL cc_start: 0.8432 (OUTLIER) cc_final: 0.8186 (p) REVERT: f 670 MET cc_start: 0.7993 (mmt) cc_final: 0.7746 (mpp) REVERT: f 687 ARG cc_start: 0.8825 (ttm-80) cc_final: 0.8427 (ttt180) REVERT: f 688 ARG cc_start: 0.8329 (mpt180) cc_final: 0.7282 (mmt180) REVERT: f 729 MET cc_start: 0.8392 (tpt) cc_final: 0.8084 (mmm) REVERT: f 740 ARG cc_start: 0.8010 (mmm160) cc_final: 0.7690 (mmm160) REVERT: f 744 MET cc_start: 0.9165 (tmm) cc_final: 0.8892 (tmm) REVERT: f 755 ASP cc_start: 0.8786 (OUTLIER) cc_final: 0.8416 (p0) REVERT: f 825 MET cc_start: 0.7096 (ptp) cc_final: 0.6849 (ptp) REVERT: A 177 VAL cc_start: 0.9412 (OUTLIER) cc_final: 0.9171 (p) REVERT: A 347 ASP cc_start: 0.7904 (p0) cc_final: 0.7680 (p0) REVERT: B 292 THR cc_start: 0.9049 (OUTLIER) cc_final: 0.8831 (t) REVERT: B 309 MET cc_start: 0.9108 (tmm) cc_final: 0.8867 (tmm) REVERT: B 357 ASP cc_start: 0.7159 (p0) cc_final: 0.6534 (t0) REVERT: C 292 ILE cc_start: 0.9509 (mt) cc_final: 0.9216 (tp) REVERT: C 368 MET cc_start: 0.9458 (tpp) cc_final: 0.9111 (mmm) REVERT: D 152 MET cc_start: 0.8484 (pmm) cc_final: 0.8256 (pmm) REVERT: F 310 MET cc_start: 0.9211 (ttp) cc_final: 0.8974 (ptm) REVERT: G 120 ASP cc_start: 0.8675 (m-30) cc_final: 0.8423 (m-30) REVERT: L 132 LEU cc_start: 0.9613 (mt) cc_final: 0.9397 (mp) REVERT: N 106 GLN cc_start: 0.8851 (tp40) cc_final: 0.8566 (tm-30) REVERT: O 86 MET cc_start: 0.8510 (tmm) cc_final: 0.7964 (tmm) REVERT: O 98 LEU cc_start: 0.9669 (mt) cc_final: 0.9388 (mp) REVERT: P 88 MET cc_start: 0.9293 (ttp) cc_final: 0.8971 (ttp) REVERT: Q 49 GLU cc_start: 0.8426 (tp30) cc_final: 0.8005 (tp30) REVERT: S 105 TYR cc_start: 0.8525 (t80) cc_final: 0.8319 (t80) REVERT: T 110 MET cc_start: 0.8783 (mmm) cc_final: 0.8581 (mmp) REVERT: h 69 THR cc_start: 0.9430 (OUTLIER) cc_final: 0.9063 (p) REVERT: h 79 MET cc_start: 0.8858 (ptp) cc_final: 0.8015 (tpt) REVERT: i 174 MET cc_start: 0.9214 (OUTLIER) cc_final: 0.8928 (tmm) REVERT: i 202 ASP cc_start: 0.8487 (m-30) cc_final: 0.8171 (p0) REVERT: j 30 SER cc_start: 0.8631 (m) cc_final: 0.8308 (p) REVERT: j 71 MET cc_start: 0.8163 (OUTLIER) cc_final: 0.7682 (tmm) REVERT: j 159 ASN cc_start: 0.7720 (t0) cc_final: 0.7166 (m-40) REVERT: m 27 MET cc_start: 0.9187 (tpp) cc_final: 0.8776 (mmt) REVERT: m 150 MET cc_start: 0.8753 (tmm) cc_final: 0.8359 (tmm) REVERT: m 184 MET cc_start: 0.9213 (mmm) cc_final: 0.8700 (mtp) REVERT: n 173 VAL cc_start: 0.8135 (OUTLIER) cc_final: 0.7929 (m) REVERT: o 22 GLU cc_start: 0.9008 (tm-30) cc_final: 0.8756 (tm-30) REVERT: o 182 LYS cc_start: 0.8662 (ttpp) cc_final: 0.8398 (ptpp) REVERT: p 88 MET cc_start: 0.9234 (ttp) cc_final: 0.8469 (ttt) REVERT: r 72 GLU cc_start: 0.8840 (tt0) cc_final: 0.8630 (mt-10) REVERT: r 93 MET cc_start: 0.9189 (OUTLIER) cc_final: 0.8597 (mpp) REVERT: r 97 MET cc_start: 0.8287 (ttt) cc_final: 0.7850 (tmm) REVERT: t 64 LYS cc_start: 0.9465 (tttt) cc_final: 0.9134 (ttmt) REVERT: t 96 MET cc_start: 0.9105 (mmm) cc_final: 0.8631 (mmm) outliers start: 228 outliers final: 103 residues processed: 867 average time/residue: 0.9023 time to fit residues: 1368.4646 Evaluate side-chains 733 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 613 time to evaluate : 9.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 527 GLN Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 695 MET Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain V residue 269 LYS Chi-restraints excluded: chain V residue 429 ASP Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 222 LEU Chi-restraints excluded: chain W residue 281 ASN Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 453 HIS Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 401 LEU Chi-restraints excluded: chain Y residue 77 ASN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 389 MET Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 120 VAL Chi-restraints excluded: chain Z residue 176 LEU Chi-restraints excluded: chain Z residue 230 LEU Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain b residue 185 SER Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 250 GLU Chi-restraints excluded: chain c residue 268 GLU Chi-restraints excluded: chain e residue 57 ARG Chi-restraints excluded: chain f residue 69 SER Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 126 ILE Chi-restraints excluded: chain f residue 129 LEU Chi-restraints excluded: chain f residue 175 ASP Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 677 HIS Chi-restraints excluded: chain f residue 748 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 776 LEU Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain A residue 164 MET Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 120 HIS Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain B residue 431 GLN Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain E residue 19 HIS Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 434 ASN Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 220 ASN Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain L residue 6 TYR Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 171 PHE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain T residue 127 MET Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 174 MET Chi-restraints excluded: chain i residue 226 ARG Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain j residue 221 ASN Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 203 LYS Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 167 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain r residue 93 MET Chi-restraints excluded: chain s residue 33 PHE Chi-restraints excluded: chain t residue 70 MET Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1195 optimal weight: 4.9990 chunk 909 optimal weight: 6.9990 chunk 627 optimal weight: 0.7980 chunk 133 optimal weight: 8.9990 chunk 577 optimal weight: 5.9990 chunk 812 optimal weight: 5.9990 chunk 1214 optimal weight: 8.9990 chunk 1285 optimal weight: 20.0000 chunk 634 optimal weight: 10.0000 chunk 1150 optimal weight: 9.9990 chunk 346 optimal weight: 5.9990 overall best weight: 4.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 115 ASN ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 665 ASN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 41 GLN ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 246 HIS ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 349 HIS ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 327 ASN ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 848 GLN ** f 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 165 GLN ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 HIS ** C 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 48 GLN ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 184 GLN ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 95 GLN ** J 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN ** j 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 116 GLN j 200 GLN ** k 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 224 GLN ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8485 moved from start: 0.3447 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 106863 Z= 0.248 Angle : 0.688 15.512 144530 Z= 0.356 Chirality : 0.044 0.281 16436 Planarity : 0.004 0.094 18702 Dihedral : 7.012 149.004 14838 Min Nonbonded Distance : 1.870 Molprobity Statistics. All-atom Clashscore : 15.36 Ramachandran Plot: Outliers : 0.16 % Allowed : 8.63 % Favored : 91.21 % Rotamer: Outliers : 2.08 % Allowed : 10.36 % Favored : 87.56 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.85 % Twisted General : 0.22 % 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: -1.67 (0.07), residues: 13374 helix: -0.09 (0.07), residues: 6021 sheet: -0.55 (0.12), residues: 1931 loop : -2.48 (0.08), residues: 5422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP K 100 HIS 0.049 0.001 HIS e 63 PHE 0.026 0.001 PHE K 229 TYR 0.060 0.001 TYR Y 292 ARG 0.008 0.000 ARG e 57 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 869 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 233 poor density : 636 time to evaluate : 9.385 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: U 137 MET cc_start: 0.9129 (tpp) cc_final: 0.8863 (tpp) REVERT: U 325 MET cc_start: 0.9062 (ptp) cc_final: 0.8769 (pmm) REVERT: U 333 MET cc_start: 0.8410 (pmm) cc_final: 0.8189 (pmm) REVERT: U 520 MET cc_start: 0.9133 (mmm) cc_final: 0.8695 (mmm) REVERT: U 560 MET cc_start: 0.8407 (OUTLIER) cc_final: 0.7970 (mmp) REVERT: U 665 ASN cc_start: 0.8749 (OUTLIER) cc_final: 0.8299 (t0) REVERT: U 725 MET cc_start: 0.9061 (mpp) cc_final: 0.8738 (mpp) REVERT: U 817 LEU cc_start: 0.7826 (OUTLIER) cc_final: 0.7625 (pp) REVERT: V 309 MET cc_start: 0.9255 (mmm) cc_final: 0.9016 (mmm) REVERT: V 358 MET cc_start: 0.8677 (mtt) cc_final: 0.8146 (mpp) REVERT: V 494 MET cc_start: 0.8528 (tpt) cc_final: 0.8225 (tpt) REVERT: W 83 LEU cc_start: 0.8557 (mp) cc_final: 0.8274 (pp) REVERT: W 177 MET cc_start: 0.8898 (mmm) cc_final: 0.8661 (mmm) REVERT: W 366 MET cc_start: 0.9109 (mtm) cc_final: 0.8750 (ptm) REVERT: W 378 MET cc_start: 0.8482 (ptp) cc_final: 0.8273 (ptt) REVERT: X 50 ILE cc_start: 0.8510 (OUTLIER) cc_final: 0.8238 (tt) REVERT: X 99 MET cc_start: 0.7422 (ptm) cc_final: 0.7052 (ppp) REVERT: X 110 CYS cc_start: 0.9379 (m) cc_final: 0.9011 (t) REVERT: X 143 TYR cc_start: 0.7925 (t80) cc_final: 0.7679 (t80) REVERT: X 217 ILE cc_start: 0.9353 (OUTLIER) cc_final: 0.9084 (tt) REVERT: X 254 MET cc_start: 0.9233 (ptp) cc_final: 0.8999 (ptt) REVERT: X 266 ASP cc_start: 0.9389 (m-30) cc_final: 0.8904 (t0) REVERT: Y 50 MET cc_start: 0.8177 (ppp) cc_final: 0.7912 (ppp) REVERT: Y 73 MET cc_start: 0.9155 (mtp) cc_final: 0.8687 (ptp) REVERT: Y 389 MET cc_start: 0.6032 (OUTLIER) cc_final: 0.5599 (tpt) REVERT: Z 78 MET cc_start: 0.9448 (mmm) cc_final: 0.9225 (mmm) REVERT: Z 257 MET cc_start: 0.9339 (mmm) cc_final: 0.9015 (mmp) REVERT: a 312 MET cc_start: 0.9268 (mtp) cc_final: 0.8819 (mtp) REVERT: b 1 MET cc_start: 0.7108 (mmm) cc_final: 0.6870 (tpp) REVERT: b 79 GLN cc_start: 0.8760 (tp-100) cc_final: 0.8545 (tp-100) REVERT: c 71 ASP cc_start: 0.8937 (t0) cc_final: 0.8523 (m-30) REVERT: c 248 MET cc_start: 0.9356 (tpp) cc_final: 0.9148 (tpp) REVERT: c 268 GLU cc_start: 0.9194 (OUTLIER) cc_final: 0.8964 (pp20) REVERT: c 303 MET cc_start: 0.9328 (mmp) cc_final: 0.9090 (mmm) REVERT: d 75 MET cc_start: 0.9406 (tpt) cc_final: 0.9185 (tpt) REVERT: d 168 ASP cc_start: 0.9410 (m-30) cc_final: 0.9140 (p0) REVERT: d 172 ASP cc_start: 0.9468 (t0) cc_final: 0.9097 (m-30) REVERT: d 255 MET cc_start: 0.8522 (mmp) cc_final: 0.8261 (mmm) REVERT: f 1 MET cc_start: 0.2824 (tmm) cc_final: 0.1926 (tmm) REVERT: f 154 TRP cc_start: 0.6643 (t60) cc_final: 0.6208 (t60) REVERT: f 211 ILE cc_start: 0.9228 (pt) cc_final: 0.9010 (pt) REVERT: f 275 MET cc_start: 0.9341 (ttp) cc_final: 0.9123 (ptm) REVERT: f 321 MET cc_start: 0.8177 (tpp) cc_final: 0.7829 (tpp) REVERT: f 336 GLU cc_start: 0.8333 (mm-30) cc_final: 0.7499 (tt0) REVERT: f 582 VAL cc_start: 0.8478 (OUTLIER) cc_final: 0.8236 (p) REVERT: f 688 ARG cc_start: 0.8360 (mpt180) cc_final: 0.7665 (mmt180) REVERT: f 729 MET cc_start: 0.8407 (tpt) cc_final: 0.8080 (mmm) REVERT: f 740 ARG cc_start: 0.8025 (mmm160) cc_final: 0.7683 (mmm160) REVERT: f 744 MET cc_start: 0.9164 (tmm) cc_final: 0.8872 (tmm) REVERT: f 755 ASP cc_start: 0.8869 (OUTLIER) cc_final: 0.8533 (p0) REVERT: A 163 MET cc_start: 0.8961 (ppp) cc_final: 0.8628 (ppp) REVERT: A 177 VAL cc_start: 0.9402 (OUTLIER) cc_final: 0.9165 (p) REVERT: A 347 ASP cc_start: 0.7916 (p0) cc_final: 0.7684 (p0) REVERT: B 292 THR cc_start: 0.9029 (OUTLIER) cc_final: 0.8800 (t) REVERT: B 309 MET cc_start: 0.9107 (tmm) cc_final: 0.8898 (tmm) REVERT: B 357 ASP cc_start: 0.7170 (p0) cc_final: 0.6430 (t0) REVERT: C 292 ILE cc_start: 0.9494 (mt) cc_final: 0.9193 (tp) REVERT: D 152 MET cc_start: 0.8486 (pmm) cc_final: 0.8207 (pmm) REVERT: G 120 ASP cc_start: 0.8679 (m-30) cc_final: 0.8429 (m-30) REVERT: H 203 MET cc_start: 0.8569 (mmm) cc_final: 0.8325 (mmm) REVERT: N 106 GLN cc_start: 0.8835 (tp40) cc_final: 0.8561 (tm-30) REVERT: O 86 MET cc_start: 0.8368 (tmm) cc_final: 0.8057 (tmm) REVERT: O 98 LEU cc_start: 0.9698 (mt) cc_final: 0.9452 (mp) REVERT: Q 49 GLU cc_start: 0.8334 (tp30) cc_final: 0.8024 (tm-30) REVERT: T 5 MET cc_start: 0.8982 (mmm) cc_final: 0.8749 (mmm) REVERT: T 180 ASP cc_start: 0.9065 (t0) cc_final: 0.8632 (t0) REVERT: h 69 THR cc_start: 0.9402 (OUTLIER) cc_final: 0.9049 (p) REVERT: h 79 MET cc_start: 0.8830 (ptp) cc_final: 0.8115 (mmt) REVERT: i 174 MET cc_start: 0.9224 (OUTLIER) cc_final: 0.8934 (tmm) REVERT: i 202 ASP cc_start: 0.8486 (m-30) cc_final: 0.8169 (p0) REVERT: i 226 ARG cc_start: 0.8881 (OUTLIER) cc_final: 0.8468 (tmm-80) REVERT: j 71 MET cc_start: 0.8137 (OUTLIER) cc_final: 0.7716 (tmm) REVERT: j 159 ASN cc_start: 0.7726 (t0) cc_final: 0.7146 (m-40) REVERT: m 27 MET cc_start: 0.9200 (tpp) cc_final: 0.8798 (mmt) REVERT: m 150 MET cc_start: 0.8659 (tmm) cc_final: 0.8352 (tmm) REVERT: m 184 MET cc_start: 0.9212 (mmm) cc_final: 0.8713 (mtp) REVERT: o 22 GLU cc_start: 0.9068 (tm-30) cc_final: 0.8819 (tm-30) REVERT: o 182 LYS cc_start: 0.8677 (ttpp) cc_final: 0.8365 (ptpp) REVERT: r 56 GLU cc_start: 0.8951 (OUTLIER) cc_final: 0.8693 (mt-10) REVERT: r 72 GLU cc_start: 0.8841 (tt0) cc_final: 0.8621 (mt-10) REVERT: r 93 MET cc_start: 0.9161 (OUTLIER) cc_final: 0.8574 (mpp) REVERT: s 91 MET cc_start: 0.8979 (ttp) cc_final: 0.8764 (ttm) REVERT: t 64 LYS cc_start: 0.9368 (tttt) cc_final: 0.9066 (ttmt) REVERT: t 96 MET cc_start: 0.9089 (mmm) cc_final: 0.8657 (mmm) outliers start: 233 outliers final: 125 residues processed: 828 average time/residue: 0.8852 time to fit residues: 1294.9720 Evaluate side-chains 745 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 603 time to evaluate : 11.278 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 238 LYS Chi-restraints excluded: chain U residue 560 MET Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 665 ASN Chi-restraints excluded: chain U residue 695 MET Chi-restraints excluded: chain U residue 817 LEU Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain V residue 173 ILE Chi-restraints excluded: chain V residue 269 LYS Chi-restraints excluded: chain V residue 429 ASP Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 245 LYS Chi-restraints excluded: chain W residue 281 ASN Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 401 LEU Chi-restraints excluded: chain Y residue 104 MET Chi-restraints excluded: chain Y residue 170 GLU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 389 MET Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 120 VAL Chi-restraints excluded: chain Z residue 176 LEU Chi-restraints excluded: chain Z residue 230 LEU Chi-restraints excluded: chain Z residue 237 LEU Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 250 THR Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 54 LEU Chi-restraints excluded: chain b residue 185 SER Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 104 ARG Chi-restraints excluded: chain c residue 230 THR Chi-restraints excluded: chain c residue 250 GLU Chi-restraints excluded: chain c residue 268 GLU Chi-restraints excluded: chain e residue 57 ARG Chi-restraints excluded: chain f residue 69 SER Chi-restraints excluded: chain f residue 170 TRP Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 677 HIS Chi-restraints excluded: chain f residue 748 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 776 LEU Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain A residue 164 MET Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 408 ARG Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain B residue 431 GLN Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 377 HIS Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain D residue 403 TYR Chi-restraints excluded: chain E residue 132 TYR Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 343 LEU Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain K residue 229 PHE Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain L residue 6 TYR Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 167 LEU Chi-restraints excluded: chain Q residue 171 PHE Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain T residue 127 MET Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 174 MET Chi-restraints excluded: chain i residue 226 ARG Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain j residue 200 GLN Chi-restraints excluded: chain j residue 221 ASN Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain l residue 137 TYR Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 167 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain r residue 56 GLU Chi-restraints excluded: chain r residue 93 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain s residue 33 PHE Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 70 MET Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1070 optimal weight: 20.0000 chunk 729 optimal weight: 10.0000 chunk 18 optimal weight: 0.0970 chunk 957 optimal weight: 7.9990 chunk 530 optimal weight: 20.0000 chunk 1097 optimal weight: 20.0000 chunk 888 optimal weight: 3.9990 chunk 1 optimal weight: 5.9990 chunk 656 optimal weight: 8.9990 chunk 1153 optimal weight: 20.0000 chunk 324 optimal weight: 7.9990 overall best weight: 5.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 ASN ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 527 GLN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 452 ASN ** 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 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 86 GLN ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 15 ASN ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 141 GLN ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** 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 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 866 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 55 HIS B 120 HIS B 207 HIS B 425 ASN ** C 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN ** K 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN j 68 ASN k 23 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 65 GLN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8501 moved from start: 0.3759 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 106863 Z= 0.259 Angle : 0.689 15.396 144530 Z= 0.355 Chirality : 0.044 0.283 16436 Planarity : 0.004 0.093 18702 Dihedral : 6.885 146.875 14836 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 15.54 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.91 % Favored : 90.94 % Rotamer: Outliers : 2.36 % Allowed : 11.15 % Favored : 86.49 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.85 % Twisted General : 0.18 % 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: -1.37 (0.07), residues: 13374 helix: 0.21 (0.07), residues: 6050 sheet: -0.43 (0.12), residues: 1929 loop : -2.42 (0.08), residues: 5395 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP Z 43 HIS 0.041 0.001 HIS e 63 PHE 0.026 0.001 PHE K 229 TYR 0.059 0.001 TYR Y 292 ARG 0.010 0.000 ARG e 57 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 888 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 624 time to evaluate : 9.497 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: U 137 MET cc_start: 0.9146 (tpp) cc_final: 0.8866 (tpp) REVERT: U 325 MET cc_start: 0.9086 (ptp) cc_final: 0.8775 (pmm) REVERT: U 520 MET cc_start: 0.9129 (mmm) cc_final: 0.8694 (mmm) REVERT: U 725 MET cc_start: 0.9062 (mpp) cc_final: 0.8713 (mpp) REVERT: U 775 LEU cc_start: 0.9509 (OUTLIER) cc_final: 0.9182 (tm) REVERT: U 817 LEU cc_start: 0.7820 (OUTLIER) cc_final: 0.7618 (pp) REVERT: V 358 MET cc_start: 0.8710 (mtt) cc_final: 0.8189 (mpp) REVERT: V 409 MET cc_start: 0.9088 (ptp) cc_final: 0.8829 (ptp) REVERT: V 494 MET cc_start: 0.8552 (tpt) cc_final: 0.8117 (tpp) REVERT: W 244 CYS cc_start: 0.9229 (OUTLIER) cc_final: 0.8710 (m) REVERT: W 366 MET cc_start: 0.9152 (mtm) cc_final: 0.8807 (ptp) REVERT: X 50 ILE cc_start: 0.8519 (OUTLIER) cc_final: 0.8245 (tt) REVERT: X 99 MET cc_start: 0.7430 (ptm) cc_final: 0.7111 (ppp) REVERT: X 110 CYS cc_start: 0.9385 (m) cc_final: 0.9029 (t) REVERT: X 143 TYR cc_start: 0.7923 (t80) cc_final: 0.7714 (t80) REVERT: X 217 ILE cc_start: 0.9352 (OUTLIER) cc_final: 0.9098 (tt) REVERT: X 266 ASP cc_start: 0.9385 (m-30) cc_final: 0.8916 (t0) REVERT: Y 389 MET cc_start: 0.5903 (OUTLIER) cc_final: 0.5565 (tpt) REVERT: Z 257 MET cc_start: 0.9343 (mmm) cc_final: 0.8947 (mmp) REVERT: a 312 MET cc_start: 0.9305 (mtp) cc_final: 0.8850 (mtp) REVERT: b 79 GLN cc_start: 0.8792 (tp-100) cc_final: 0.8554 (tp-100) REVERT: c 57 MET cc_start: 0.8938 (mtm) cc_final: 0.8726 (mtm) REVERT: c 71 ASP cc_start: 0.8926 (t0) cc_final: 0.8539 (m-30) REVERT: c 226 MET cc_start: 0.9317 (mpp) cc_final: 0.8922 (mpp) REVERT: c 246 LYS cc_start: 0.9519 (OUTLIER) cc_final: 0.9249 (mtmm) REVERT: c 268 GLU cc_start: 0.9183 (OUTLIER) cc_final: 0.8956 (pp20) REVERT: d 95 MET cc_start: 0.8038 (ppp) cc_final: 0.7526 (ppp) REVERT: d 168 ASP cc_start: 0.9406 (m-30) cc_final: 0.9142 (p0) REVERT: d 172 ASP cc_start: 0.9496 (t0) cc_final: 0.9150 (m-30) REVERT: d 255 MET cc_start: 0.8549 (mmp) cc_final: 0.8279 (mmm) REVERT: f 1 MET cc_start: 0.2841 (tmm) cc_final: 0.1954 (tmm) REVERT: f 154 TRP cc_start: 0.6674 (t60) cc_final: 0.6189 (t60) REVERT: f 275 MET cc_start: 0.9347 (ttp) cc_final: 0.9072 (ptm) REVERT: f 321 MET cc_start: 0.8175 (tpp) cc_final: 0.7788 (tpp) REVERT: f 336 GLU cc_start: 0.8352 (mm-30) cc_final: 0.7485 (tt0) REVERT: f 407 MET cc_start: 0.8058 (mtp) cc_final: 0.7628 (ptp) REVERT: f 416 MET cc_start: 0.8335 (tmm) cc_final: 0.8097 (tmm) REVERT: f 582 VAL cc_start: 0.8519 (OUTLIER) cc_final: 0.8284 (p) REVERT: f 688 ARG cc_start: 0.8394 (mpt180) cc_final: 0.7701 (mmt180) REVERT: f 740 ARG cc_start: 0.8043 (mmm160) cc_final: 0.7723 (mmm160) REVERT: f 744 MET cc_start: 0.9151 (tmm) cc_final: 0.8856 (tmm) REVERT: f 755 ASP cc_start: 0.8883 (OUTLIER) cc_final: 0.8668 (p0) REVERT: f 867 THR cc_start: 0.8450 (OUTLIER) cc_final: 0.7868 (p) REVERT: A 177 VAL cc_start: 0.9463 (OUTLIER) cc_final: 0.9222 (p) REVERT: B 292 THR cc_start: 0.9032 (OUTLIER) cc_final: 0.8809 (t) REVERT: B 309 MET cc_start: 0.9123 (tmm) cc_final: 0.8873 (tmm) REVERT: B 319 PHE cc_start: 0.7018 (OUTLIER) cc_final: 0.5616 (m-80) REVERT: B 357 ASP cc_start: 0.7269 (p0) cc_final: 0.6403 (t0) REVERT: C 292 ILE cc_start: 0.9499 (mt) cc_final: 0.9193 (tp) REVERT: D 152 MET cc_start: 0.8480 (pmm) cc_final: 0.8194 (pmm) REVERT: E 277 MET cc_start: 0.8957 (mmp) cc_final: 0.8664 (mmp) REVERT: F 69 MET cc_start: 0.4544 (ptm) cc_final: 0.4336 (ptm) REVERT: u 63 ARG cc_start: 0.7881 (mtp180) cc_final: 0.7537 (tpt-90) REVERT: G 120 ASP cc_start: 0.8691 (m-30) cc_final: 0.8423 (m-30) REVERT: H 203 MET cc_start: 0.8605 (mmm) cc_final: 0.8376 (mmm) REVERT: M 136 MET cc_start: 0.8817 (OUTLIER) cc_final: 0.8084 (mmm) REVERT: N 106 GLN cc_start: 0.8839 (tp40) cc_final: 0.8568 (tm-30) REVERT: O 24 MET cc_start: 0.8032 (mmp) cc_final: 0.7678 (mmm) REVERT: O 86 MET cc_start: 0.8439 (tmm) cc_final: 0.8102 (tmm) REVERT: O 98 LEU cc_start: 0.9698 (mt) cc_final: 0.9452 (mp) REVERT: P 88 MET cc_start: 0.9313 (ttp) cc_final: 0.9019 (ttp) REVERT: Q 49 GLU cc_start: 0.8259 (tp30) cc_final: 0.7680 (tm-30) REVERT: T 5 MET cc_start: 0.9016 (mmm) cc_final: 0.8739 (mmm) REVERT: T 180 ASP cc_start: 0.9065 (t0) cc_final: 0.8602 (t0) REVERT: h 69 THR cc_start: 0.9419 (OUTLIER) cc_final: 0.9049 (p) REVERT: h 79 MET cc_start: 0.8789 (ptp) cc_final: 0.8139 (mmt) REVERT: i 174 MET cc_start: 0.9205 (OUTLIER) cc_final: 0.8919 (tmm) REVERT: i 202 ASP cc_start: 0.8496 (m-30) cc_final: 0.8184 (p0) REVERT: i 226 ARG cc_start: 0.8894 (OUTLIER) cc_final: 0.8490 (tmm-80) REVERT: j 71 MET cc_start: 0.8111 (OUTLIER) cc_final: 0.7798 (tmm) REVERT: j 159 ASN cc_start: 0.7768 (t0) cc_final: 0.7549 (m-40) REVERT: k 42 THR cc_start: 0.8757 (OUTLIER) cc_final: 0.8415 (p) REVERT: m 27 MET cc_start: 0.9202 (tpp) cc_final: 0.8808 (mmt) REVERT: m 150 MET cc_start: 0.8690 (tmm) cc_final: 0.8334 (tmm) REVERT: m 184 MET cc_start: 0.9208 (mmm) cc_final: 0.8738 (mtp) REVERT: o 22 GLU cc_start: 0.9045 (tm-30) cc_final: 0.8806 (tm-30) REVERT: o 182 LYS cc_start: 0.8698 (ttpp) cc_final: 0.8376 (ptpp) REVERT: r 56 GLU cc_start: 0.8967 (OUTLIER) cc_final: 0.8714 (mt-10) REVERT: r 93 MET cc_start: 0.9158 (OUTLIER) cc_final: 0.8557 (mpp) REVERT: t 64 LYS cc_start: 0.9385 (tttt) cc_final: 0.9105 (ttmt) REVERT: t 96 MET cc_start: 0.9064 (mmm) cc_final: 0.8645 (mmm) REVERT: t 127 MET cc_start: 0.8996 (ttm) cc_final: 0.8496 (ttm) REVERT: t 168 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8960 (tp) outliers start: 264 outliers final: 146 residues processed: 841 average time/residue: 0.8457 time to fit residues: 1264.1821 Evaluate side-chains 760 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 591 time to evaluate : 9.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 238 LYS Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 695 MET Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain U residue 817 LEU Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain V residue 173 ILE Chi-restraints excluded: chain V residue 269 LYS Chi-restraints excluded: chain V residue 429 ASP Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain W residue 245 LYS Chi-restraints excluded: chain W residue 281 ASN Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 401 LEU Chi-restraints excluded: chain Y residue 83 ARG Chi-restraints excluded: chain Y residue 104 MET Chi-restraints excluded: chain Y residue 170 GLU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 302 HIS Chi-restraints excluded: chain Y residue 389 MET Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 120 VAL Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 176 LEU Chi-restraints excluded: chain Z residue 230 LEU Chi-restraints excluded: chain Z residue 237 LEU Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 185 SER Chi-restraints excluded: chain c residue 54 MET Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 104 ARG Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 230 THR Chi-restraints excluded: chain c residue 246 LYS Chi-restraints excluded: chain c residue 250 GLU Chi-restraints excluded: chain c residue 268 GLU Chi-restraints excluded: chain e residue 57 ARG Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 69 SER Chi-restraints excluded: chain f residue 175 ASP Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 677 HIS Chi-restraints excluded: chain f residue 748 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 776 LEU Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 164 MET Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 214 MET Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 408 ARG Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain B residue 431 GLN Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 377 HIS Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain D residue 403 TYR Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 132 TYR Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 303 ASP Chi-restraints excluded: chain F residue 343 LEU Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain I residue 220 ASN Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 203 LYS Chi-restraints excluded: chain K residue 229 PHE Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain L residue 6 TYR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 184 MET Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 74 GLU Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 167 LEU Chi-restraints excluded: chain Q residue 171 PHE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain T residue 127 MET Chi-restraints excluded: chain g residue 22 LEU Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 174 MET Chi-restraints excluded: chain i residue 226 ARG Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 42 THR Chi-restraints excluded: chain l residue 137 TYR Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain p residue 135 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain r residue 56 GLU Chi-restraints excluded: chain r residue 93 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 117 ASP Chi-restraints excluded: chain t residue 168 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 432 optimal weight: 1.9990 chunk 1157 optimal weight: 6.9990 chunk 254 optimal weight: 20.0000 chunk 754 optimal weight: 9.9990 chunk 317 optimal weight: 5.9990 chunk 1286 optimal weight: 0.0980 chunk 1068 optimal weight: 10.0000 chunk 595 optimal weight: 1.9990 chunk 106 optimal weight: 10.0000 chunk 425 optimal weight: 9.9990 chunk 675 optimal weight: 20.0000 overall best weight: 3.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 527 GLN U 665 ASN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 452 ASN ** 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 203 GLN W 380 GLN W 453 HIS ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 273 HIS Z 277 ASN ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 34 ASN ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** 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 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 826 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 866 GLN ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 222 HIS ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 369 HIS ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 95 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN k 114 GLN ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8487 moved from start: 0.3990 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 106863 Z= 0.201 Angle : 0.659 15.326 144530 Z= 0.337 Chirality : 0.043 0.274 16436 Planarity : 0.004 0.089 18702 Dihedral : 6.722 143.570 14836 Min Nonbonded Distance : 1.896 Molprobity Statistics. All-atom Clashscore : 14.63 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.50 % Favored : 91.37 % Rotamer: Outliers : 2.22 % Allowed : 12.06 % Favored : 85.73 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.85 % Twisted General : 0.14 % 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: -1.13 (0.07), residues: 13374 helix: 0.44 (0.07), residues: 6041 sheet: -0.29 (0.12), residues: 1928 loop : -2.33 (0.08), residues: 5405 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP Z 43 HIS 0.039 0.001 HIS e 63 PHE 0.059 0.001 PHE Y 288 TYR 0.058 0.001 TYR Y 292 ARG 0.012 0.000 ARG e 57 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 876 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 628 time to evaluate : 10.904 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: U 137 MET cc_start: 0.9138 (tpp) cc_final: 0.8863 (tpp) REVERT: U 325 MET cc_start: 0.9058 (ptp) cc_final: 0.8767 (pmm) REVERT: U 520 MET cc_start: 0.9125 (mmm) cc_final: 0.8697 (mmm) REVERT: U 560 MET cc_start: 0.8316 (mmp) cc_final: 0.7632 (mmp) REVERT: U 665 ASN cc_start: 0.8861 (OUTLIER) cc_final: 0.8342 (t0) REVERT: U 725 MET cc_start: 0.9117 (mpp) cc_final: 0.8807 (mpp) REVERT: U 775 LEU cc_start: 0.9506 (OUTLIER) cc_final: 0.9207 (tm) REVERT: V 205 LEU cc_start: 0.9530 (tt) cc_final: 0.9189 (pp) REVERT: V 358 MET cc_start: 0.8675 (mtt) cc_final: 0.8156 (mpp) REVERT: V 409 MET cc_start: 0.8994 (ptp) cc_final: 0.8680 (ptp) REVERT: V 494 MET cc_start: 0.8450 (tpt) cc_final: 0.7993 (tpp) REVERT: W 244 CYS cc_start: 0.9228 (OUTLIER) cc_final: 0.8729 (m) REVERT: W 366 MET cc_start: 0.9105 (mtm) cc_final: 0.8647 (ptp) REVERT: X 50 ILE cc_start: 0.8474 (OUTLIER) cc_final: 0.8208 (tt) REVERT: X 99 MET cc_start: 0.7508 (ptm) cc_final: 0.7016 (ppp) REVERT: X 110 CYS cc_start: 0.9347 (m) cc_final: 0.9015 (t) REVERT: X 160 MET cc_start: 0.8305 (tmm) cc_final: 0.7929 (tmm) REVERT: X 254 MET cc_start: 0.9210 (ptp) cc_final: 0.8569 (ptp) REVERT: X 266 ASP cc_start: 0.9378 (m-30) cc_final: 0.8909 (t0) REVERT: Y 389 MET cc_start: 0.5803 (OUTLIER) cc_final: 0.5480 (tpt) REVERT: Z 78 MET cc_start: 0.9490 (mmm) cc_final: 0.9063 (mmm) REVERT: Z 257 MET cc_start: 0.9336 (mmm) cc_final: 0.8957 (mmp) REVERT: a 312 MET cc_start: 0.9344 (mtp) cc_final: 0.8869 (mtp) REVERT: b 107 MET cc_start: 0.8686 (mtt) cc_final: 0.8365 (mpp) REVERT: b 145 GLU cc_start: 0.6949 (OUTLIER) cc_final: 0.6730 (pm20) REVERT: c 71 ASP cc_start: 0.8928 (t0) cc_final: 0.8500 (m-30) REVERT: c 98 MET cc_start: 0.9197 (mtp) cc_final: 0.8654 (mtp) REVERT: c 158 ASP cc_start: 0.8610 (t0) cc_final: 0.8146 (t0) REVERT: c 246 LYS cc_start: 0.9520 (OUTLIER) cc_final: 0.9204 (mttp) REVERT: d 75 MET cc_start: 0.9608 (tpt) cc_final: 0.9304 (tpt) REVERT: d 95 MET cc_start: 0.7998 (ppp) cc_final: 0.7508 (ppp) REVERT: d 168 ASP cc_start: 0.9402 (m-30) cc_final: 0.9126 (p0) REVERT: d 172 ASP cc_start: 0.9503 (t0) cc_final: 0.9139 (m-30) REVERT: d 255 MET cc_start: 0.8529 (mmp) cc_final: 0.8219 (mmm) REVERT: f 1 MET cc_start: 0.2833 (tmm) cc_final: 0.2204 (tmm) REVERT: f 89 MET cc_start: 0.8266 (mmm) cc_final: 0.7964 (mmm) REVERT: f 106 LEU cc_start: 0.5121 (OUTLIER) cc_final: 0.4878 (mt) REVERT: f 154 TRP cc_start: 0.6609 (t60) cc_final: 0.6092 (t60) REVERT: f 275 MET cc_start: 0.9330 (ttp) cc_final: 0.9082 (ptm) REVERT: f 336 GLU cc_start: 0.8378 (mm-30) cc_final: 0.7500 (tt0) REVERT: f 407 MET cc_start: 0.8060 (mtp) cc_final: 0.7666 (ptp) REVERT: f 416 MET cc_start: 0.8381 (tmm) cc_final: 0.8088 (ppp) REVERT: f 582 VAL cc_start: 0.8557 (OUTLIER) cc_final: 0.8318 (p) REVERT: f 688 ARG cc_start: 0.8466 (mpt180) cc_final: 0.7741 (mmt180) REVERT: f 740 ARG cc_start: 0.8008 (mmm160) cc_final: 0.7784 (mmp-170) REVERT: f 744 MET cc_start: 0.9143 (tmm) cc_final: 0.8812 (tmm) REVERT: f 833 PHE cc_start: 0.7874 (p90) cc_final: 0.7149 (p90) REVERT: A 163 MET cc_start: 0.8876 (ppp) cc_final: 0.8432 (ppp) REVERT: A 177 VAL cc_start: 0.9444 (OUTLIER) cc_final: 0.9204 (p) REVERT: B 292 THR cc_start: 0.8974 (OUTLIER) cc_final: 0.8744 (t) REVERT: B 309 MET cc_start: 0.9120 (tmm) cc_final: 0.8835 (tmm) REVERT: B 319 PHE cc_start: 0.7026 (OUTLIER) cc_final: 0.5701 (m-80) REVERT: B 357 ASP cc_start: 0.7109 (p0) cc_final: 0.6153 (t0) REVERT: C 139 MET cc_start: 0.8342 (mmm) cc_final: 0.7733 (mmp) REVERT: C 292 ILE cc_start: 0.9487 (mt) cc_final: 0.9165 (tp) REVERT: D 152 MET cc_start: 0.8459 (pmm) cc_final: 0.8163 (pmm) REVERT: D 292 LEU cc_start: 0.9697 (tt) cc_final: 0.9147 (tt) REVERT: E 228 CYS cc_start: 0.7885 (OUTLIER) cc_final: 0.7469 (m) REVERT: E 368 MET cc_start: 0.8834 (mmm) cc_final: 0.8607 (tpp) REVERT: u 63 ARG cc_start: 0.8011 (mtp180) cc_final: 0.7802 (tpt-90) REVERT: G 21 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.8188 (ptm160) REVERT: G 120 ASP cc_start: 0.8670 (m-30) cc_final: 0.8391 (m-30) REVERT: H 203 MET cc_start: 0.8582 (mmm) cc_final: 0.8364 (mmm) REVERT: M 136 MET cc_start: 0.8806 (OUTLIER) cc_final: 0.8099 (mmm) REVERT: N 106 GLN cc_start: 0.8826 (tp40) cc_final: 0.8560 (tm-30) REVERT: N 116 MET cc_start: 0.6787 (mmm) cc_final: 0.6581 (mmm) REVERT: O 86 MET cc_start: 0.8413 (tmm) cc_final: 0.8107 (tmm) REVERT: O 98 LEU cc_start: 0.9694 (mt) cc_final: 0.9438 (mp) REVERT: P 88 MET cc_start: 0.9299 (ttp) cc_final: 0.8970 (ttp) REVERT: Q 49 GLU cc_start: 0.8178 (tp30) cc_final: 0.7627 (tm-30) REVERT: R 32 LYS cc_start: 0.9155 (mmmm) cc_final: 0.8852 (mmtm) REVERT: T 5 MET cc_start: 0.8950 (mmm) cc_final: 0.8699 (mmm) REVERT: T 180 ASP cc_start: 0.9035 (t0) cc_final: 0.8539 (t0) REVERT: h 69 THR cc_start: 0.9400 (OUTLIER) cc_final: 0.9060 (p) REVERT: h 79 MET cc_start: 0.8716 (ptp) cc_final: 0.8136 (mmt) REVERT: i 202 ASP cc_start: 0.8474 (m-30) cc_final: 0.8143 (p0) REVERT: i 226 ARG cc_start: 0.8894 (OUTLIER) cc_final: 0.8490 (tmm-80) REVERT: j 71 MET cc_start: 0.8037 (OUTLIER) cc_final: 0.7811 (tmm) REVERT: j 159 ASN cc_start: 0.7844 (t0) cc_final: 0.7598 (m-40) REVERT: k 59 MET cc_start: 0.8183 (ttp) cc_final: 0.7735 (ptm) REVERT: k 234 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8767 (tt) REVERT: m 27 MET cc_start: 0.9208 (tpp) cc_final: 0.8813 (mmt) REVERT: m 150 MET cc_start: 0.8709 (tmm) cc_final: 0.8345 (tmm) REVERT: m 184 MET cc_start: 0.9146 (mmm) cc_final: 0.8648 (mtt) REVERT: n 116 MET cc_start: 0.5878 (mtt) cc_final: 0.5608 (mmm) REVERT: o 22 GLU cc_start: 0.9097 (tm-30) cc_final: 0.8858 (tm-30) REVERT: o 64 GLU cc_start: 0.9059 (tt0) cc_final: 0.8636 (tt0) REVERT: o 182 LYS cc_start: 0.8731 (ttpp) cc_final: 0.8380 (ptpp) REVERT: p 34 MET cc_start: 0.8410 (ppp) cc_final: 0.7866 (tmm) REVERT: r 56 GLU cc_start: 0.8966 (OUTLIER) cc_final: 0.8716 (mt-10) REVERT: s 91 MET cc_start: 0.9317 (OUTLIER) cc_final: 0.9110 (ttm) REVERT: t 64 LYS cc_start: 0.9381 (tttt) cc_final: 0.9151 (ttmt) REVERT: t 96 MET cc_start: 0.9040 (mmm) cc_final: 0.8422 (mmm) REVERT: t 127 MET cc_start: 0.9057 (ttm) cc_final: 0.8381 (ttm) REVERT: t 168 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8939 (tp) outliers start: 248 outliers final: 141 residues processed: 833 average time/residue: 0.9003 time to fit residues: 1324.1377 Evaluate side-chains 756 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 593 time to evaluate : 8.786 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 176 MET Chi-restraints excluded: chain U residue 238 LYS Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 665 ASN Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain V residue 269 LYS Chi-restraints excluded: chain V residue 429 ASP Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain W residue 245 LYS Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 453 HIS Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 401 LEU Chi-restraints excluded: chain Y residue 83 ARG Chi-restraints excluded: chain Y residue 104 MET Chi-restraints excluded: chain Y residue 170 GLU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 302 HIS Chi-restraints excluded: chain Y residue 389 MET Chi-restraints excluded: chain Z residue 120 VAL Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 176 LEU Chi-restraints excluded: chain Z residue 225 GLN Chi-restraints excluded: chain Z residue 237 LEU Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 54 LEU Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain c residue 54 MET Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 104 ARG Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 230 THR Chi-restraints excluded: chain c residue 246 LYS Chi-restraints excluded: chain e residue 57 ARG Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 175 ASP Chi-restraints excluded: chain f residue 211 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 351 THR Chi-restraints excluded: chain f residue 539 LEU Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 748 LEU Chi-restraints excluded: chain f residue 776 LEU Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 873 LEU Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 164 MET Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 120 HIS Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain B residue 431 GLN Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 377 HIS Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 309 MET Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain D residue 403 TYR Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 228 CYS Chi-restraints excluded: chain E residue 235 ILE Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 303 ASP Chi-restraints excluded: chain F residue 343 LEU Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain I residue 132 VAL Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 203 LYS Chi-restraints excluded: chain K residue 229 PHE Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain L residue 6 TYR Chi-restraints excluded: chain L residue 118 ILE Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 30 VAL Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 102 LEU Chi-restraints excluded: chain Q residue 103 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 163 CYS Chi-restraints excluded: chain Q residue 167 LEU Chi-restraints excluded: chain Q residue 171 PHE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain T residue 127 MET Chi-restraints excluded: chain g residue 22 LEU Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 226 ARG Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 71 MET Chi-restraints excluded: chain k residue 234 LEU Chi-restraints excluded: chain l residue 137 TYR Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 167 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain r residue 56 GLU Chi-restraints excluded: chain r residue 93 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain s residue 91 MET Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 117 ASP Chi-restraints excluded: chain t residue 168 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1240 optimal weight: 20.0000 chunk 145 optimal weight: 20.0000 chunk 733 optimal weight: 3.9990 chunk 939 optimal weight: 7.9990 chunk 728 optimal weight: 9.9990 chunk 1083 optimal weight: 7.9990 chunk 718 optimal weight: 0.0040 chunk 1281 optimal weight: 10.0000 chunk 802 optimal weight: 10.0000 chunk 781 optimal weight: 7.9990 chunk 591 optimal weight: 8.9990 overall best weight: 5.6000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 527 GLN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 452 ASN ** 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 246 HIS W 380 GLN ** W 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 32 GLN Z 243 GLN ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 47 ASN ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 301 HIS ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 650 GLN ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 108 ASN ** i 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN j 200 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 71 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8518 moved from start: 0.4246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 106863 Z= 0.270 Angle : 0.691 15.044 144530 Z= 0.353 Chirality : 0.044 0.276 16436 Planarity : 0.004 0.094 18702 Dihedral : 6.708 140.381 14836 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 16.13 Ramachandran Plot: Outliers : 0.13 % Allowed : 9.12 % Favored : 90.75 % Rotamer: Outliers : 2.35 % Allowed : 12.43 % Favored : 85.22 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.64 % Twisted General : 0.15 % 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: -1.04 (0.07), residues: 13374 helix: 0.54 (0.07), residues: 6028 sheet: -0.25 (0.12), residues: 1927 loop : -2.32 (0.08), residues: 5419 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP Z 43 HIS 0.038 0.001 HIS e 63 PHE 0.031 0.002 PHE f 833 TYR 0.056 0.001 TYR Y 292 ARG 0.015 0.000 ARG W 27 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 858 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 263 poor density : 595 time to evaluate : 9.556 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: U 137 MET cc_start: 0.9151 (tpp) cc_final: 0.8867 (tpp) REVERT: U 325 MET cc_start: 0.9067 (ptp) cc_final: 0.8768 (pmm) REVERT: U 520 MET cc_start: 0.9126 (mmm) cc_final: 0.8708 (mmm) REVERT: U 560 MET cc_start: 0.8341 (mmp) cc_final: 0.7706 (mmp) REVERT: U 725 MET cc_start: 0.9161 (mpp) cc_final: 0.8866 (mpp) REVERT: U 775 LEU cc_start: 0.9546 (OUTLIER) cc_final: 0.9266 (tm) REVERT: V 205 LEU cc_start: 0.9532 (tt) cc_final: 0.9183 (pp) REVERT: V 258 TYR cc_start: 0.9178 (OUTLIER) cc_final: 0.8677 (t80) REVERT: V 358 MET cc_start: 0.8742 (mtt) cc_final: 0.8242 (mpp) REVERT: V 409 MET cc_start: 0.9055 (ptp) cc_final: 0.8712 (ptp) REVERT: V 494 MET cc_start: 0.8467 (tpt) cc_final: 0.8098 (tpt) REVERT: W 366 MET cc_start: 0.9145 (mtm) cc_final: 0.8666 (ptp) REVERT: X 50 ILE cc_start: 0.8488 (OUTLIER) cc_final: 0.8223 (tt) REVERT: X 99 MET cc_start: 0.7449 (ptm) cc_final: 0.7004 (ppp) REVERT: X 110 CYS cc_start: 0.9378 (m) cc_final: 0.9026 (t) REVERT: X 143 TYR cc_start: 0.7650 (t80) cc_final: 0.7376 (t80) REVERT: X 254 MET cc_start: 0.9168 (ptp) cc_final: 0.8548 (ptp) REVERT: X 266 ASP cc_start: 0.9367 (m-30) cc_final: 0.8900 (t0) REVERT: Y 389 MET cc_start: 0.5716 (OUTLIER) cc_final: 0.5505 (tpt) REVERT: Z 78 MET cc_start: 0.9527 (mmm) cc_final: 0.9118 (mmm) REVERT: Z 257 MET cc_start: 0.9339 (mmm) cc_final: 0.8963 (mmp) REVERT: a 312 MET cc_start: 0.9383 (mtp) cc_final: 0.8985 (mtp) REVERT: b 79 GLN cc_start: 0.8801 (tp-100) cc_final: 0.8532 (tp-100) REVERT: b 107 MET cc_start: 0.8759 (mtt) cc_final: 0.8320 (mpp) REVERT: b 145 GLU cc_start: 0.6797 (OUTLIER) cc_final: 0.6566 (pm20) REVERT: c 98 MET cc_start: 0.9173 (mtp) cc_final: 0.8573 (mtp) REVERT: c 246 LYS cc_start: 0.9516 (OUTLIER) cc_final: 0.9243 (mtmm) REVERT: d 75 MET cc_start: 0.9529 (tpt) cc_final: 0.9229 (tpt) REVERT: d 95 MET cc_start: 0.7977 (ppp) cc_final: 0.7473 (ppp) REVERT: d 144 MET cc_start: 0.7920 (mmp) cc_final: 0.7698 (mmp) REVERT: d 255 MET cc_start: 0.8572 (mmp) cc_final: 0.8275 (mmm) REVERT: e 1 MET cc_start: 0.6329 (pmm) cc_final: 0.5908 (ppp) REVERT: f 1 MET cc_start: 0.2834 (tmm) cc_final: 0.2212 (tmm) REVERT: f 106 LEU cc_start: 0.5463 (OUTLIER) cc_final: 0.5187 (mt) REVERT: f 154 TRP cc_start: 0.6692 (t60) cc_final: 0.6161 (t60) REVERT: f 321 MET cc_start: 0.8117 (tpp) cc_final: 0.7898 (tpt) REVERT: f 336 GLU cc_start: 0.8352 (mm-30) cc_final: 0.7453 (tt0) REVERT: f 582 VAL cc_start: 0.8605 (OUTLIER) cc_final: 0.8371 (p) REVERT: f 688 ARG cc_start: 0.8540 (mpt180) cc_final: 0.7874 (mmt180) REVERT: f 744 MET cc_start: 0.9139 (tmm) cc_final: 0.8825 (tmm) REVERT: f 755 ASP cc_start: 0.8847 (OUTLIER) cc_final: 0.8637 (p0) REVERT: A 177 VAL cc_start: 0.9492 (OUTLIER) cc_final: 0.9247 (p) REVERT: A 260 LEU cc_start: 0.9729 (OUTLIER) cc_final: 0.9495 (tt) REVERT: B 292 THR cc_start: 0.9023 (OUTLIER) cc_final: 0.8790 (t) REVERT: B 309 MET cc_start: 0.9143 (tmm) cc_final: 0.8829 (tmm) REVERT: B 319 PHE cc_start: 0.7175 (OUTLIER) cc_final: 0.5737 (m-80) REVERT: B 357 ASP cc_start: 0.7162 (p0) cc_final: 0.6007 (t0) REVERT: C 139 MET cc_start: 0.8300 (mmm) cc_final: 0.7949 (mmp) REVERT: E 228 CYS cc_start: 0.7870 (OUTLIER) cc_final: 0.7473 (m) REVERT: u 63 ARG cc_start: 0.8084 (mtp180) cc_final: 0.7790 (tpt-90) REVERT: G 21 ARG cc_start: 0.8737 (OUTLIER) cc_final: 0.8261 (ptm160) REVERT: G 120 ASP cc_start: 0.8697 (m-30) cc_final: 0.8418 (m-30) REVERT: N 106 GLN cc_start: 0.8865 (tp40) cc_final: 0.8559 (tm-30) REVERT: N 116 MET cc_start: 0.6799 (mmm) cc_final: 0.6549 (mmt) REVERT: O 86 MET cc_start: 0.8479 (tmm) cc_final: 0.8154 (tmm) REVERT: O 98 LEU cc_start: 0.9701 (mt) cc_final: 0.9458 (mp) REVERT: Q 49 GLU cc_start: 0.8139 (tp30) cc_final: 0.7548 (tm-30) REVERT: R 32 LYS cc_start: 0.9197 (mmmm) cc_final: 0.8947 (mmtm) REVERT: T 5 MET cc_start: 0.8954 (mmm) cc_final: 0.8734 (mmm) REVERT: T 180 ASP cc_start: 0.9048 (t0) cc_final: 0.8548 (t0) REVERT: h 69 THR cc_start: 0.9427 (OUTLIER) cc_final: 0.9038 (p) REVERT: h 79 MET cc_start: 0.8759 (ptp) cc_final: 0.8235 (mmt) REVERT: i 202 ASP cc_start: 0.8445 (m-30) cc_final: 0.8125 (p0) REVERT: i 226 ARG cc_start: 0.8890 (OUTLIER) cc_final: 0.8499 (tmm-80) REVERT: k 59 MET cc_start: 0.8269 (ttp) cc_final: 0.7655 (ptm) REVERT: k 234 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8806 (tt) REVERT: m 27 MET cc_start: 0.9209 (tpp) cc_final: 0.8815 (mmt) REVERT: m 150 MET cc_start: 0.8743 (tmm) cc_final: 0.8342 (tmm) REVERT: m 184 MET cc_start: 0.9144 (mmm) cc_final: 0.8658 (mtt) REVERT: n 38 HIS cc_start: 0.8831 (OUTLIER) cc_final: 0.8136 (t-90) REVERT: n 116 MET cc_start: 0.6263 (mtt) cc_final: 0.5781 (mmm) REVERT: o 64 GLU cc_start: 0.9081 (tt0) cc_final: 0.8658 (tt0) REVERT: o 182 LYS cc_start: 0.8765 (ttpp) cc_final: 0.8415 (ptpp) REVERT: p 34 MET cc_start: 0.8358 (ppp) cc_final: 0.7762 (tmm) REVERT: r 56 GLU cc_start: 0.8989 (OUTLIER) cc_final: 0.8735 (mt-10) REVERT: s 91 MET cc_start: 0.9342 (ttm) cc_final: 0.9131 (ttm) REVERT: t 64 LYS cc_start: 0.9399 (tttt) cc_final: 0.9152 (ttmt) REVERT: t 96 MET cc_start: 0.9057 (mmm) cc_final: 0.8400 (mmm) REVERT: t 127 MET cc_start: 0.9143 (ttm) cc_final: 0.8475 (ttm) REVERT: t 168 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8953 (tp) outliers start: 263 outliers final: 166 residues processed: 808 average time/residue: 0.8500 time to fit residues: 1217.7549 Evaluate side-chains 768 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 581 time to evaluate : 9.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 176 MET Chi-restraints excluded: chain U residue 238 LYS Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain V residue 173 ILE Chi-restraints excluded: chain V residue 258 TYR Chi-restraints excluded: chain V residue 269 LYS Chi-restraints excluded: chain V residue 429 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 244 CYS Chi-restraints excluded: chain W residue 245 LYS Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 401 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 83 ARG Chi-restraints excluded: chain Y residue 84 LEU Chi-restraints excluded: chain Y residue 104 MET Chi-restraints excluded: chain Y residue 170 GLU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 302 HIS Chi-restraints excluded: chain Y residue 389 MET Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 120 VAL Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 176 LEU Chi-restraints excluded: chain Z residue 225 GLN Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 250 THR Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 178 SER Chi-restraints excluded: chain c residue 54 MET Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 104 ARG Chi-restraints excluded: chain c residue 230 THR Chi-restraints excluded: chain c residue 246 LYS Chi-restraints excluded: chain e residue 57 ARG Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 69 SER Chi-restraints excluded: chain f residue 106 LEU Chi-restraints excluded: chain f residue 175 ASP Chi-restraints excluded: chain f residue 211 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 351 THR Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 539 LEU Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 748 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 776 LEU Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 873 LEU Chi-restraints excluded: chain A residue 164 MET Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 120 HIS Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain B residue 431 GLN Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 377 HIS Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 102 ILE Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 264 ILE Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain D residue 403 TYR Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 228 CYS Chi-restraints excluded: chain E residue 235 ILE Chi-restraints excluded: chain F residue 69 MET Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 303 ASP Chi-restraints excluded: chain F residue 343 LEU Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain I residue 220 ASN Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain K residue 229 PHE Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain L residue 6 TYR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 118 ILE Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 37 ILE Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 184 MET Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 163 ILE Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 163 CYS Chi-restraints excluded: chain Q residue 167 LEU Chi-restraints excluded: chain Q residue 171 PHE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain g residue 22 LEU Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 226 ARG Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 200 GLN Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 234 LEU Chi-restraints excluded: chain l residue 137 TYR Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 167 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain r residue 56 GLU Chi-restraints excluded: chain r residue 93 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 117 ASP Chi-restraints excluded: chain t residue 168 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 793 optimal weight: 30.0000 chunk 511 optimal weight: 10.0000 chunk 765 optimal weight: 8.9990 chunk 386 optimal weight: 10.0000 chunk 251 optimal weight: 20.0000 chunk 248 optimal weight: 5.9990 chunk 814 optimal weight: 9.9990 chunk 873 optimal weight: 4.9990 chunk 633 optimal weight: 40.0000 chunk 119 optimal weight: 7.9990 chunk 1007 optimal weight: 10.0000 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 412 HIS ** U 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 768 GLN U 777 HIS ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 198 GLN ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 452 ASN ** 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 453 HIS ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 168 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 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 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 368 HIS ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 86 GLN E 220 ASN E 226 GLN H 102 GLN J 122 ASN ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 114 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 117 GLN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 108 ASN i 53 HIS i 167 ASN j 154 HIS ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 162 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8549 moved from start: 0.4551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.110 106863 Z= 0.337 Angle : 0.737 16.567 144530 Z= 0.378 Chirality : 0.045 0.286 16436 Planarity : 0.005 0.099 18702 Dihedral : 6.821 138.344 14836 Min Nonbonded Distance : 1.826 Molprobity Statistics. All-atom Clashscore : 17.88 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.46 % Favored : 90.38 % Rotamer: Outliers : 2.29 % Allowed : 12.79 % Favored : 84.92 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.64 % Twisted General : 0.18 % 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: -1.09 (0.07), residues: 13374 helix: 0.50 (0.07), residues: 6035 sheet: -0.28 (0.12), residues: 1950 loop : -2.35 (0.08), residues: 5389 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP Y 174 HIS 0.037 0.002 HIS e 63 PHE 0.031 0.002 PHE q 171 TYR 0.056 0.002 TYR Y 292 ARG 0.013 0.001 ARG e 57 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 842 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 586 time to evaluate : 8.515 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: U 137 MET cc_start: 0.9165 (tpp) cc_final: 0.8890 (tpp) REVERT: U 325 MET cc_start: 0.9073 (ptp) cc_final: 0.8812 (pmm) REVERT: U 520 MET cc_start: 0.9157 (mmm) cc_final: 0.8741 (mmm) REVERT: U 560 MET cc_start: 0.8375 (mmp) cc_final: 0.7691 (mmp) REVERT: U 725 MET cc_start: 0.9183 (mpp) cc_final: 0.8901 (mpp) REVERT: U 775 LEU cc_start: 0.9573 (OUTLIER) cc_final: 0.9297 (tm) REVERT: V 258 TYR cc_start: 0.9189 (OUTLIER) cc_final: 0.8804 (t80) REVERT: V 358 MET cc_start: 0.8830 (mtt) cc_final: 0.8439 (tpt) REVERT: V 409 MET cc_start: 0.9049 (ptp) cc_final: 0.8719 (ptp) REVERT: V 494 MET cc_start: 0.8461 (tpt) cc_final: 0.8109 (tpt) REVERT: W 104 MET cc_start: 0.8638 (mtt) cc_final: 0.8319 (ptp) REVERT: W 366 MET cc_start: 0.9183 (mtm) cc_final: 0.8806 (ptp) REVERT: X 50 ILE cc_start: 0.8515 (OUTLIER) cc_final: 0.8249 (tt) REVERT: X 99 MET cc_start: 0.7470 (ptm) cc_final: 0.7035 (ppp) REVERT: X 110 CYS cc_start: 0.9402 (m) cc_final: 0.9042 (t) REVERT: X 143 TYR cc_start: 0.7776 (t80) cc_final: 0.7370 (t80) REVERT: X 160 MET cc_start: 0.8388 (tmm) cc_final: 0.8053 (tmm) REVERT: X 254 MET cc_start: 0.9178 (ptp) cc_final: 0.8548 (ptp) REVERT: X 266 ASP cc_start: 0.9384 (m-30) cc_final: 0.8922 (t0) REVERT: Y 104 MET cc_start: 0.5187 (OUTLIER) cc_final: 0.3845 (tmm) REVERT: Y 287 LEU cc_start: 0.0934 (OUTLIER) cc_final: 0.0666 (pt) REVERT: Z 78 MET cc_start: 0.9539 (mmm) cc_final: 0.9238 (mmm) REVERT: Z 257 MET cc_start: 0.9351 (mmm) cc_final: 0.8961 (mmp) REVERT: a 312 MET cc_start: 0.9428 (mtp) cc_final: 0.9037 (mtp) REVERT: b 79 GLN cc_start: 0.8814 (tp-100) cc_final: 0.8534 (tp-100) REVERT: b 107 MET cc_start: 0.8751 (mtt) cc_final: 0.8464 (mmm) REVERT: c 57 MET cc_start: 0.9258 (mtm) cc_final: 0.8286 (mpp) REVERT: c 98 MET cc_start: 0.9156 (mtp) cc_final: 0.8692 (mmm) REVERT: c 158 ASP cc_start: 0.8805 (t0) cc_final: 0.8288 (t0) REVERT: c 246 LYS cc_start: 0.9538 (OUTLIER) cc_final: 0.9220 (mttp) REVERT: c 248 MET cc_start: 0.9375 (tpp) cc_final: 0.8958 (mpp) REVERT: d 75 MET cc_start: 0.9498 (tpt) cc_final: 0.9199 (tpt) REVERT: d 95 MET cc_start: 0.7932 (ppp) cc_final: 0.7431 (ppp) REVERT: d 144 MET cc_start: 0.7996 (mmp) cc_final: 0.7786 (mmp) REVERT: d 255 MET cc_start: 0.8593 (mmp) cc_final: 0.8300 (mmm) REVERT: e 1 MET cc_start: 0.6454 (pmm) cc_final: 0.5976 (ppp) REVERT: f 1 MET cc_start: 0.2951 (tmm) cc_final: 0.2343 (tmm) REVERT: f 89 MET cc_start: 0.8357 (mmm) cc_final: 0.8045 (mmm) REVERT: f 232 TYR cc_start: 0.8321 (OUTLIER) cc_final: 0.7759 (t80) REVERT: f 321 MET cc_start: 0.8163 (tpp) cc_final: 0.7946 (tpt) REVERT: f 336 GLU cc_start: 0.8351 (mm-30) cc_final: 0.7436 (tt0) REVERT: f 416 MET cc_start: 0.8490 (tmm) cc_final: 0.8213 (ppp) REVERT: f 582 VAL cc_start: 0.8572 (OUTLIER) cc_final: 0.8336 (p) REVERT: A 163 MET cc_start: 0.8923 (ppp) cc_final: 0.8502 (ppp) REVERT: A 258 ARG cc_start: 0.9138 (OUTLIER) cc_final: 0.8635 (mpt-90) REVERT: A 260 LEU cc_start: 0.9744 (OUTLIER) cc_final: 0.9487 (tt) REVERT: B 292 THR cc_start: 0.9070 (OUTLIER) cc_final: 0.8846 (t) REVERT: B 309 MET cc_start: 0.9159 (tmm) cc_final: 0.8740 (tmm) REVERT: B 319 PHE cc_start: 0.7266 (OUTLIER) cc_final: 0.5695 (m-80) REVERT: B 357 ASP cc_start: 0.7510 (p0) cc_final: 0.6038 (t0) REVERT: C 139 MET cc_start: 0.8334 (mmm) cc_final: 0.7971 (mmp) REVERT: C 258 ARG cc_start: 0.8185 (OUTLIER) cc_final: 0.7371 (mmm160) REVERT: D 152 MET cc_start: 0.8502 (pmm) cc_final: 0.8124 (pmm) REVERT: D 292 LEU cc_start: 0.9752 (tp) cc_final: 0.9529 (tt) REVERT: E 228 CYS cc_start: 0.7838 (OUTLIER) cc_final: 0.7451 (m) REVERT: u 63 ARG cc_start: 0.8112 (mtp180) cc_final: 0.7881 (tpt-90) REVERT: G 21 ARG cc_start: 0.8780 (OUTLIER) cc_final: 0.8330 (ptm160) REVERT: G 120 ASP cc_start: 0.8706 (m-30) cc_final: 0.8438 (m-30) REVERT: N 106 GLN cc_start: 0.8878 (tp40) cc_final: 0.8570 (tm-30) REVERT: O 86 MET cc_start: 0.8548 (tmm) cc_final: 0.8233 (tmm) REVERT: P 88 MET cc_start: 0.9322 (ttp) cc_final: 0.9025 (ttp) REVERT: Q 49 GLU cc_start: 0.8240 (tp30) cc_final: 0.7596 (tm-30) REVERT: R 32 LYS cc_start: 0.9253 (mmmm) cc_final: 0.9006 (mmtm) REVERT: h 69 THR cc_start: 0.9389 (OUTLIER) cc_final: 0.9039 (p) REVERT: h 79 MET cc_start: 0.8692 (ptp) cc_final: 0.8252 (mmt) REVERT: i 202 ASP cc_start: 0.8430 (m-30) cc_final: 0.8116 (p0) REVERT: i 226 ARG cc_start: 0.8891 (OUTLIER) cc_final: 0.8501 (tmm-80) REVERT: k 59 MET cc_start: 0.8647 (ttp) cc_final: 0.7693 (ptm) REVERT: k 234 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8830 (tt) REVERT: m 27 MET cc_start: 0.9198 (tpp) cc_final: 0.8814 (mmt) REVERT: m 150 MET cc_start: 0.8748 (tmm) cc_final: 0.8343 (tmm) REVERT: m 184 MET cc_start: 0.9155 (mmm) cc_final: 0.8641 (mtt) REVERT: n 38 HIS cc_start: 0.8897 (OUTLIER) cc_final: 0.8088 (t-90) REVERT: n 116 MET cc_start: 0.6808 (mtt) cc_final: 0.6039 (mmm) REVERT: o 64 GLU cc_start: 0.9096 (tt0) cc_final: 0.8687 (tt0) REVERT: p 34 MET cc_start: 0.8355 (ppp) cc_final: 0.7775 (tmm) REVERT: p 158 MET cc_start: 0.8005 (mmm) cc_final: 0.7618 (mmm) REVERT: r 56 GLU cc_start: 0.9011 (OUTLIER) cc_final: 0.8740 (mt-10) REVERT: r 67 GLU cc_start: 0.9234 (tm-30) cc_final: 0.8966 (tm-30) REVERT: s 91 MET cc_start: 0.9359 (ttm) cc_final: 0.9156 (ttm) REVERT: t 64 LYS cc_start: 0.9395 (tttt) cc_final: 0.9168 (ttmt) REVERT: t 96 MET cc_start: 0.9070 (mmm) cc_final: 0.8644 (mmm) REVERT: t 127 MET cc_start: 0.9201 (OUTLIER) cc_final: 0.8708 (ttm) REVERT: t 168 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8971 (tp) outliers start: 256 outliers final: 173 residues processed: 793 average time/residue: 0.8767 time to fit residues: 1234.6853 Evaluate side-chains 761 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 566 time to evaluate : 9.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 176 MET Chi-restraints excluded: chain U residue 238 LYS Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain U residue 777 HIS Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain V residue 173 ILE Chi-restraints excluded: chain V residue 258 TYR Chi-restraints excluded: chain V residue 269 LYS Chi-restraints excluded: chain V residue 429 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 243 ILE Chi-restraints excluded: chain W residue 245 LYS Chi-restraints excluded: chain W residue 281 ASN Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 401 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 84 LEU Chi-restraints excluded: chain Y residue 104 MET Chi-restraints excluded: chain Y residue 170 GLU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 287 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 302 HIS Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 120 VAL Chi-restraints excluded: chain Z residue 130 ASP Chi-restraints excluded: chain Z residue 176 LEU Chi-restraints excluded: chain Z residue 225 GLN Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 248 PHE Chi-restraints excluded: chain a residue 250 THR Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 54 LEU Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain c residue 54 MET Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 181 LEU Chi-restraints excluded: chain c residue 230 THR Chi-restraints excluded: chain c residue 246 LYS Chi-restraints excluded: chain d residue 38 THR Chi-restraints excluded: chain e residue 57 ARG Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 69 SER Chi-restraints excluded: chain f residue 175 ASP Chi-restraints excluded: chain f residue 232 TYR Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 351 THR Chi-restraints excluded: chain f residue 377 VAL Chi-restraints excluded: chain f residue 539 LEU Chi-restraints excluded: chain f residue 548 THR Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 776 LEU Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 873 LEU Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 164 MET Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 258 ARG Chi-restraints excluded: chain A residue 260 LEU Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 120 HIS Chi-restraints excluded: chain B residue 130 GLU Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 329 MET Chi-restraints excluded: chain B residue 385 MET Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 178 LEU Chi-restraints excluded: chain C residue 258 ARG Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain C residue 377 HIS Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 102 ILE Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 264 ILE Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain D residue 403 TYR Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 83 CYS Chi-restraints excluded: chain E residue 228 CYS Chi-restraints excluded: chain E residue 235 ILE Chi-restraints excluded: chain F residue 69 MET Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 303 ASP Chi-restraints excluded: chain F residue 343 LEU Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 21 ARG Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain I residue 220 ASN Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain K residue 229 PHE Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain L residue 6 TYR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 118 ILE Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 37 ILE Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 184 MET Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 163 ILE Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 167 LEU Chi-restraints excluded: chain Q residue 171 PHE Chi-restraints excluded: chain S residue 74 MET Chi-restraints excluded: chain S residue 158 MET Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain g residue 22 LEU Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 226 ARG Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain k residue 234 LEU Chi-restraints excluded: chain l residue 137 TYR Chi-restraints excluded: chain m residue 181 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 167 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain r residue 56 GLU Chi-restraints excluded: chain r residue 93 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain s residue 33 PHE Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 117 ASP Chi-restraints excluded: chain t residue 127 MET Chi-restraints excluded: chain t residue 168 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1166 optimal weight: 0.9990 chunk 1228 optimal weight: 6.9990 chunk 1120 optimal weight: 1.9990 chunk 1194 optimal weight: 5.9990 chunk 1227 optimal weight: 10.0000 chunk 718 optimal weight: 0.9990 chunk 520 optimal weight: 8.9990 chunk 938 optimal weight: 6.9990 chunk 366 optimal weight: 5.9990 chunk 1079 optimal weight: 7.9990 chunk 1129 optimal weight: 8.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 527 GLN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 888 GLN ** V 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 257 ASN ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 182 ASN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 258 GLN ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 293 GLN ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 296 GLN ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 ASN ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 173 ASN S 108 ASN S 152 GLN i 167 ASN ** j 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 70 ASN s 157 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8512 moved from start: 0.4640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 106863 Z= 0.198 Angle : 0.695 19.656 144530 Z= 0.350 Chirality : 0.044 0.271 16436 Planarity : 0.004 0.114 18702 Dihedral : 6.677 135.365 14836 Min Nonbonded Distance : 1.887 Molprobity Statistics. All-atom Clashscore : 15.26 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.35 % Favored : 91.54 % Rotamer: Outliers : 1.68 % Allowed : 13.57 % Favored : 84.75 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.64 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.91 (0.07), residues: 13374 helix: 0.65 (0.07), residues: 6048 sheet: -0.16 (0.12), residues: 1922 loop : -2.29 (0.08), residues: 5404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP Y 174 HIS 0.037 0.001 HIS e 63 PHE 0.040 0.001 PHE V 436 TYR 0.055 0.001 TYR Y 292 ARG 0.015 0.000 ARG e 57 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 783 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 595 time to evaluate : 9.150 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: U 137 MET cc_start: 0.9142 (tpp) cc_final: 0.8854 (tpp) REVERT: U 325 MET cc_start: 0.9091 (ptp) cc_final: 0.8826 (pmm) REVERT: U 520 MET cc_start: 0.9158 (mmm) cc_final: 0.8759 (mmm) REVERT: U 560 MET cc_start: 0.8218 (mmp) cc_final: 0.7429 (mmp) REVERT: U 725 MET cc_start: 0.9186 (mpp) cc_final: 0.8886 (mpp) REVERT: U 775 LEU cc_start: 0.9618 (OUTLIER) cc_final: 0.9256 (tt) REVERT: V 258 TYR cc_start: 0.9113 (OUTLIER) cc_final: 0.8819 (t80) REVERT: V 358 MET cc_start: 0.8796 (mtt) cc_final: 0.8441 (mpp) REVERT: V 409 MET cc_start: 0.9031 (ptp) cc_final: 0.8684 (ptp) REVERT: V 494 MET cc_start: 0.8381 (tpt) cc_final: 0.8051 (tpt) REVERT: W 104 MET cc_start: 0.8610 (mtt) cc_final: 0.8301 (ptp) REVERT: W 366 MET cc_start: 0.9165 (mtm) cc_final: 0.8735 (ptp) REVERT: X 50 ILE cc_start: 0.8495 (OUTLIER) cc_final: 0.8211 (tt) REVERT: X 99 MET cc_start: 0.7402 (ptm) cc_final: 0.7056 (ppp) REVERT: X 110 CYS cc_start: 0.9370 (m) cc_final: 0.9013 (t) REVERT: X 143 TYR cc_start: 0.7765 (t80) cc_final: 0.7360 (t80) REVERT: X 160 MET cc_start: 0.8400 (tmm) cc_final: 0.8142 (tmm) REVERT: X 254 MET cc_start: 0.9178 (ptp) cc_final: 0.8503 (ptp) REVERT: X 266 ASP cc_start: 0.9347 (m-30) cc_final: 0.8896 (t0) REVERT: Y 104 MET cc_start: 0.5107 (OUTLIER) cc_final: 0.3810 (tmm) REVERT: Y 287 LEU cc_start: 0.0272 (OUTLIER) cc_final: 0.0006 (pt) REVERT: Z 78 MET cc_start: 0.9540 (mmm) cc_final: 0.9112 (mmm) REVERT: Z 257 MET cc_start: 0.9347 (mmm) cc_final: 0.8962 (mmp) REVERT: a 312 MET cc_start: 0.9429 (mtp) cc_final: 0.9051 (mtp) REVERT: b 79 GLN cc_start: 0.8819 (tp-100) cc_final: 0.8542 (tp-100) REVERT: b 107 MET cc_start: 0.8701 (mtt) cc_final: 0.8429 (mmm) REVERT: c 57 MET cc_start: 0.9244 (mtm) cc_final: 0.8589 (mpp) REVERT: c 98 MET cc_start: 0.9159 (mtp) cc_final: 0.8520 (mmm) REVERT: c 158 ASP cc_start: 0.8802 (t0) cc_final: 0.8284 (t0) REVERT: c 246 LYS cc_start: 0.9518 (OUTLIER) cc_final: 0.9234 (mtmm) REVERT: c 248 MET cc_start: 0.9413 (tpp) cc_final: 0.8918 (mmm) REVERT: c 282 ARG cc_start: 0.8969 (mmm-85) cc_final: 0.8701 (tpp80) REVERT: d 75 MET cc_start: 0.9447 (tpt) cc_final: 0.9142 (tpt) REVERT: d 95 MET cc_start: 0.7956 (ppp) cc_final: 0.7473 (ppp) REVERT: d 144 MET cc_start: 0.7942 (mmp) cc_final: 0.7723 (mmp) REVERT: d 255 MET cc_start: 0.8565 (mmp) cc_final: 0.8277 (mmm) REVERT: e 1 MET cc_start: 0.6484 (pmm) cc_final: 0.6039 (ppp) REVERT: f 1 MET cc_start: 0.2920 (tmm) cc_final: 0.2329 (tmm) REVERT: f 89 MET cc_start: 0.8318 (mmm) cc_final: 0.8004 (mmm) REVERT: f 232 TYR cc_start: 0.8387 (OUTLIER) cc_final: 0.7845 (t80) REVERT: f 336 GLU cc_start: 0.8408 (mm-30) cc_final: 0.7473 (tt0) REVERT: f 416 MET cc_start: 0.8493 (tmm) cc_final: 0.8165 (ppp) REVERT: f 582 VAL cc_start: 0.8633 (OUTLIER) cc_final: 0.8396 (p) REVERT: f 744 MET cc_start: 0.8953 (tmm) cc_final: 0.8503 (tpt) REVERT: f 845 ARG cc_start: 0.8538 (tpm170) cc_final: 0.8294 (tpm170) REVERT: A 163 MET cc_start: 0.8906 (ppp) cc_final: 0.8508 (ppp) REVERT: B 292 THR cc_start: 0.9037 (OUTLIER) cc_final: 0.8808 (t) REVERT: B 309 MET cc_start: 0.9151 (tmm) cc_final: 0.8816 (tmm) REVERT: B 319 PHE cc_start: 0.7150 (OUTLIER) cc_final: 0.5458 (m-80) REVERT: E 228 CYS cc_start: 0.7819 (OUTLIER) cc_final: 0.7414 (m) REVERT: E 258 MET cc_start: 0.8933 (ttm) cc_final: 0.8561 (ttm) REVERT: u 63 ARG cc_start: 0.8143 (mtp180) cc_final: 0.7774 (tpt-90) REVERT: G 120 ASP cc_start: 0.8665 (m-30) cc_final: 0.8378 (m-30) REVERT: J 176 TYR cc_start: 0.6626 (m-80) cc_final: 0.6404 (m-80) REVERT: N 106 GLN cc_start: 0.8839 (tp40) cc_final: 0.8526 (tm-30) REVERT: O 86 MET cc_start: 0.8493 (tmm) cc_final: 0.8202 (tmm) REVERT: P 88 MET cc_start: 0.9299 (ttp) cc_final: 0.9010 (ttp) REVERT: Q 49 GLU cc_start: 0.8110 (tp30) cc_final: 0.7519 (tm-30) REVERT: R 32 LYS cc_start: 0.9249 (mmmm) cc_final: 0.8997 (mmtm) REVERT: T 5 MET cc_start: 0.8956 (mmm) cc_final: 0.8445 (mmm) REVERT: T 180 ASP cc_start: 0.9011 (t0) cc_final: 0.8492 (t0) REVERT: h 69 THR cc_start: 0.9353 (OUTLIER) cc_final: 0.9025 (p) REVERT: h 79 MET cc_start: 0.8606 (ptp) cc_final: 0.8211 (mmt) REVERT: i 57 ASP cc_start: 0.8253 (m-30) cc_final: 0.7926 (t0) REVERT: i 59 VAL cc_start: 0.7646 (p) cc_final: 0.6836 (p) REVERT: i 202 ASP cc_start: 0.8412 (m-30) cc_final: 0.8079 (p0) REVERT: i 226 ARG cc_start: 0.8890 (OUTLIER) cc_final: 0.8509 (tmm-80) REVERT: k 59 MET cc_start: 0.8644 (ttp) cc_final: 0.7766 (ptm) REVERT: k 206 MET cc_start: 0.8102 (ptp) cc_final: 0.7796 (mtm) REVERT: k 234 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8787 (tt) REVERT: l 176 MET cc_start: 0.8932 (tpt) cc_final: 0.8716 (mmm) REVERT: m 27 MET cc_start: 0.9198 (tpp) cc_final: 0.8807 (mmt) REVERT: m 150 MET cc_start: 0.8731 (tmm) cc_final: 0.8354 (tmm) REVERT: m 184 MET cc_start: 0.9109 (OUTLIER) cc_final: 0.8671 (mtt) REVERT: n 38 HIS cc_start: 0.8945 (OUTLIER) cc_final: 0.8161 (t-90) REVERT: n 116 MET cc_start: 0.6873 (mtt) cc_final: 0.6139 (mmm) REVERT: o 64 GLU cc_start: 0.9096 (tt0) cc_final: 0.8699 (tt0) REVERT: p 34 MET cc_start: 0.8411 (ppp) cc_final: 0.7926 (tmm) REVERT: p 158 MET cc_start: 0.7875 (mmm) cc_final: 0.7646 (mmm) REVERT: r 56 GLU cc_start: 0.9001 (OUTLIER) cc_final: 0.8742 (mt-10) REVERT: r 67 GLU cc_start: 0.9190 (tm-30) cc_final: 0.8860 (tm-30) REVERT: r 148 GLU cc_start: 0.9060 (OUTLIER) cc_final: 0.8530 (tm-30) REVERT: s 91 MET cc_start: 0.9309 (ttm) cc_final: 0.9087 (ttm) REVERT: t 96 MET cc_start: 0.9023 (mmm) cc_final: 0.8398 (mmm) REVERT: t 127 MET cc_start: 0.9214 (ttm) cc_final: 0.8551 (ttm) REVERT: t 168 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8883 (tp) outliers start: 188 outliers final: 142 residues processed: 755 average time/residue: 0.8405 time to fit residues: 1120.4623 Evaluate side-chains 741 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 161 poor density : 580 time to evaluate : 8.549 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 238 LYS Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain V residue 258 TYR Chi-restraints excluded: chain V residue 429 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 245 LYS Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 319 ILE Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 401 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 84 LEU Chi-restraints excluded: chain Y residue 104 MET Chi-restraints excluded: chain Y residue 170 GLU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 287 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 302 HIS Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 176 LEU Chi-restraints excluded: chain Z residue 201 LEU Chi-restraints excluded: chain Z residue 225 GLN Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 250 THR Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain c residue 54 MET Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 230 THR Chi-restraints excluded: chain c residue 246 LYS Chi-restraints excluded: chain d residue 38 THR Chi-restraints excluded: chain e residue 57 ARG Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 69 SER Chi-restraints excluded: chain f residue 232 TYR Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 351 THR Chi-restraints excluded: chain f residue 548 THR Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 776 LEU Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 873 LEU Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 164 MET Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 120 HIS Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 377 HIS Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 102 ILE Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain D residue 403 TYR Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 83 CYS Chi-restraints excluded: chain E residue 122 MET Chi-restraints excluded: chain E residue 228 CYS Chi-restraints excluded: chain E residue 235 ILE Chi-restraints excluded: chain F residue 69 MET Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 303 ASP Chi-restraints excluded: chain F residue 343 LEU Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 69 THR Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 229 PHE Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 118 ILE Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain M residue 232 ARG Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 163 ILE Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 167 LEU Chi-restraints excluded: chain Q residue 171 PHE Chi-restraints excluded: chain S residue 74 MET Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain g residue 22 LEU Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 226 ARG Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain k residue 234 LEU Chi-restraints excluded: chain l residue 137 TYR Chi-restraints excluded: chain m residue 181 MET Chi-restraints excluded: chain m residue 184 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 167 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain r residue 56 GLU Chi-restraints excluded: chain r residue 93 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 117 ASP Chi-restraints excluded: chain t residue 168 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1190 optimal weight: 9.9990 chunk 784 optimal weight: 9.9990 chunk 1263 optimal weight: 10.0000 chunk 770 optimal weight: 3.9990 chunk 599 optimal weight: 6.9990 chunk 878 optimal weight: 6.9990 chunk 1325 optimal weight: 10.0000 chunk 1219 optimal weight: 9.9990 chunk 1055 optimal weight: 0.0970 chunk 109 optimal weight: 6.9990 chunk 815 optimal weight: 0.2980 overall best weight: 3.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 527 GLN ** 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 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 47 ASN ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** 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 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 876 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 108 ASN i 167 ASN j 200 GLN n 71 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8513 moved from start: 0.4753 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 106863 Z= 0.214 Angle : 0.698 17.770 144530 Z= 0.351 Chirality : 0.044 0.280 16436 Planarity : 0.004 0.115 18702 Dihedral : 6.571 133.218 14836 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 15.62 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.88 % Favored : 91.00 % Rotamer: Outliers : 1.61 % Allowed : 13.83 % Favored : 84.56 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.64 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.08), residues: 13374 helix: 0.70 (0.07), residues: 6059 sheet: -0.12 (0.12), residues: 1923 loop : -2.28 (0.08), residues: 5392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP Y 174 HIS 0.036 0.001 HIS e 63 PHE 0.024 0.001 PHE q 171 TYR 0.053 0.001 TYR Y 292 ARG 0.015 0.000 ARG e 57 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26748 Ramachandran restraints generated. 13374 Oldfield, 0 Emsley, 13374 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 763 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 583 time to evaluate : 9.497 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: U 137 MET cc_start: 0.9159 (tpp) cc_final: 0.8869 (tpp) REVERT: U 325 MET cc_start: 0.9097 (ptp) cc_final: 0.8824 (pmm) REVERT: U 520 MET cc_start: 0.9162 (mmm) cc_final: 0.8777 (mmm) REVERT: U 560 MET cc_start: 0.8019 (mmp) cc_final: 0.7239 (mmp) REVERT: U 725 MET cc_start: 0.9199 (mpp) cc_final: 0.8889 (mpp) REVERT: U 775 LEU cc_start: 0.9598 (OUTLIER) cc_final: 0.9213 (tt) REVERT: V 192 MET cc_start: 0.7371 (mtp) cc_final: 0.6353 (tpp) REVERT: V 258 TYR cc_start: 0.9134 (OUTLIER) cc_final: 0.8782 (t80) REVERT: V 358 MET cc_start: 0.8812 (mtt) cc_final: 0.8461 (mpp) REVERT: V 409 MET cc_start: 0.9025 (ptp) cc_final: 0.8688 (ptp) REVERT: V 494 MET cc_start: 0.8392 (tpt) cc_final: 0.8021 (tpp) REVERT: W 104 MET cc_start: 0.8603 (mtt) cc_final: 0.8287 (ptp) REVERT: W 177 MET cc_start: 0.7859 (mmm) cc_final: 0.7427 (mmm) REVERT: W 366 MET cc_start: 0.9162 (mtm) cc_final: 0.8711 (ptp) REVERT: W 384 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8863 (pp) REVERT: X 50 ILE cc_start: 0.8478 (OUTLIER) cc_final: 0.8194 (tt) REVERT: X 99 MET cc_start: 0.7379 (ptm) cc_final: 0.7080 (ppp) REVERT: X 110 CYS cc_start: 0.9347 (m) cc_final: 0.9022 (t) REVERT: X 143 TYR cc_start: 0.7789 (t80) cc_final: 0.7368 (t80) REVERT: X 160 MET cc_start: 0.8390 (tmm) cc_final: 0.8132 (tmm) REVERT: X 254 MET cc_start: 0.9164 (ptp) cc_final: 0.8473 (ptp) REVERT: X 266 ASP cc_start: 0.9344 (m-30) cc_final: 0.8905 (t0) REVERT: Y 104 MET cc_start: 0.5132 (OUTLIER) cc_final: 0.3863 (tmm) REVERT: Y 287 LEU cc_start: 0.0188 (OUTLIER) cc_final: -0.0102 (pt) REVERT: Z 78 MET cc_start: 0.9545 (mmm) cc_final: 0.9125 (mmm) REVERT: Z 257 MET cc_start: 0.9342 (mmm) cc_final: 0.8969 (mmp) REVERT: a 312 MET cc_start: 0.9435 (mtp) cc_final: 0.9049 (mtp) REVERT: b 79 GLN cc_start: 0.8820 (tp-100) cc_final: 0.8534 (tp-100) REVERT: b 107 MET cc_start: 0.8708 (mtt) cc_final: 0.8430 (mmm) REVERT: c 57 MET cc_start: 0.9248 (mtm) cc_final: 0.8266 (mpp) REVERT: c 98 MET cc_start: 0.9134 (mtp) cc_final: 0.8530 (mmm) REVERT: c 158 ASP cc_start: 0.8813 (t0) cc_final: 0.8285 (t0) REVERT: c 246 LYS cc_start: 0.9517 (OUTLIER) cc_final: 0.9237 (mtmm) REVERT: c 248 MET cc_start: 0.9418 (tpp) cc_final: 0.8933 (mmm) REVERT: c 282 ARG cc_start: 0.8943 (mmm-85) cc_final: 0.8701 (tpp80) REVERT: d 75 MET cc_start: 0.9433 (tpt) cc_final: 0.9125 (tpt) REVERT: d 95 MET cc_start: 0.7939 (ppp) cc_final: 0.7479 (ppp) REVERT: d 144 MET cc_start: 0.7964 (mmp) cc_final: 0.7752 (mmp) REVERT: e 1 MET cc_start: 0.6519 (pmm) cc_final: 0.6054 (ppp) REVERT: f 1 MET cc_start: 0.2995 (tmm) cc_final: 0.2409 (tmm) REVERT: f 89 MET cc_start: 0.8330 (mmm) cc_final: 0.7908 (mmt) REVERT: f 294 MET cc_start: 0.4704 (ttt) cc_final: 0.3730 (ttt) REVERT: f 336 GLU cc_start: 0.8384 (mm-30) cc_final: 0.7454 (tt0) REVERT: f 416 MET cc_start: 0.8510 (tmm) cc_final: 0.8304 (ppp) REVERT: f 582 VAL cc_start: 0.8651 (OUTLIER) cc_final: 0.8411 (p) REVERT: f 744 MET cc_start: 0.8918 (tmm) cc_final: 0.8500 (tpt) REVERT: f 845 ARG cc_start: 0.8536 (tpm170) cc_final: 0.8296 (tpm170) REVERT: A 163 MET cc_start: 0.8920 (ppp) cc_final: 0.8559 (ppp) REVERT: A 258 ARG cc_start: 0.9143 (OUTLIER) cc_final: 0.8514 (mpt-90) REVERT: B 292 THR cc_start: 0.9094 (OUTLIER) cc_final: 0.8870 (t) REVERT: B 309 MET cc_start: 0.9171 (tmm) cc_final: 0.8842 (tmm) REVERT: B 319 PHE cc_start: 0.7132 (OUTLIER) cc_final: 0.5421 (m-80) REVERT: B 412 MET cc_start: 0.7347 (mmm) cc_final: 0.6937 (mmm) REVERT: C 139 MET cc_start: 0.7283 (mmp) cc_final: 0.6846 (mmp) REVERT: C 237 MET cc_start: 0.9224 (ptm) cc_final: 0.8907 (ppp) REVERT: C 258 ARG cc_start: 0.8146 (OUTLIER) cc_final: 0.7364 (mmm160) REVERT: E 228 CYS cc_start: 0.7869 (OUTLIER) cc_final: 0.7474 (m) REVERT: E 277 MET cc_start: 0.8966 (mmp) cc_final: 0.8580 (mmp) REVERT: u 63 ARG cc_start: 0.8176 (mtp180) cc_final: 0.7814 (tpt-90) REVERT: G 120 ASP cc_start: 0.8670 (m-30) cc_final: 0.8387 (m-30) REVERT: K 107 MET cc_start: 0.8217 (mtm) cc_final: 0.7994 (mtt) REVERT: O 86 MET cc_start: 0.8506 (tmm) cc_final: 0.8219 (tmm) REVERT: P 88 MET cc_start: 0.9288 (ttp) cc_final: 0.8999 (ttp) REVERT: Q 49 GLU cc_start: 0.8045 (tp30) cc_final: 0.7483 (tm-30) REVERT: R 32 LYS cc_start: 0.9262 (mmmm) cc_final: 0.9007 (mmtm) REVERT: T 5 MET cc_start: 0.8953 (mmm) cc_final: 0.8447 (mmm) REVERT: T 180 ASP cc_start: 0.8994 (t0) cc_final: 0.8465 (t0) REVERT: h 69 THR cc_start: 0.9409 (OUTLIER) cc_final: 0.9050 (p) REVERT: h 79 MET cc_start: 0.8626 (ptp) cc_final: 0.8211 (mmt) REVERT: i 57 ASP cc_start: 0.8260 (m-30) cc_final: 0.7942 (t0) REVERT: i 59 VAL cc_start: 0.7672 (p) cc_final: 0.6850 (p) REVERT: i 202 ASP cc_start: 0.8438 (m-30) cc_final: 0.8083 (p0) REVERT: i 226 ARG cc_start: 0.8882 (OUTLIER) cc_final: 0.8499 (tmm-80) REVERT: k 59 MET cc_start: 0.8661 (ttp) cc_final: 0.7787 (ptm) REVERT: k 225 ASN cc_start: 0.8772 (m-40) cc_final: 0.8406 (t0) REVERT: k 228 MET cc_start: 0.7941 (ppp) cc_final: 0.7510 (ppp) REVERT: k 234 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8787 (tt) REVERT: l 137 TYR cc_start: 0.7155 (OUTLIER) cc_final: 0.6490 (m-10) REVERT: l 176 MET cc_start: 0.8919 (tpt) cc_final: 0.8706 (mmm) REVERT: m 27 MET cc_start: 0.9197 (tpp) cc_final: 0.8808 (mmt) REVERT: m 150 MET cc_start: 0.8730 (tmm) cc_final: 0.8376 (tmm) REVERT: m 184 MET cc_start: 0.9099 (OUTLIER) cc_final: 0.8682 (mtt) REVERT: n 38 HIS cc_start: 0.8973 (OUTLIER) cc_final: 0.8129 (t-90) REVERT: o 64 GLU cc_start: 0.9103 (tt0) cc_final: 0.8697 (tt0) REVERT: p 34 MET cc_start: 0.8515 (ppp) cc_final: 0.8135 (tmm) REVERT: p 158 MET cc_start: 0.7802 (mmm) cc_final: 0.7522 (mmm) REVERT: r 56 GLU cc_start: 0.9015 (OUTLIER) cc_final: 0.8758 (mt-10) REVERT: r 67 GLU cc_start: 0.9220 (tm-30) cc_final: 0.8900 (tm-30) REVERT: s 91 MET cc_start: 0.9274 (ttm) cc_final: 0.9037 (ttm) REVERT: t 96 MET cc_start: 0.9029 (mmm) cc_final: 0.8386 (mmm) REVERT: t 127 MET cc_start: 0.9221 (ttm) cc_final: 0.8381 (ttm) REVERT: t 168 LEU cc_start: 0.9127 (OUTLIER) cc_final: 0.8868 (tp) outliers start: 180 outliers final: 148 residues processed: 736 average time/residue: 0.7948 time to fit residues: 1033.3023 Evaluate side-chains 745 residues out of total 11498 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 576 time to evaluate : 8.269 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 25 HIS Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 238 LYS Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 775 LEU Chi-restraints excluded: chain V residue 169 LEU Chi-restraints excluded: chain V residue 258 TYR Chi-restraints excluded: chain V residue 429 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 211 THR Chi-restraints excluded: chain W residue 245 LYS Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 50 ILE Chi-restraints excluded: chain X residue 319 ILE Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 401 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 83 ARG Chi-restraints excluded: chain Y residue 84 LEU Chi-restraints excluded: chain Y residue 104 MET Chi-restraints excluded: chain Y residue 170 GLU Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Y residue 287 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 302 HIS Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 176 LEU Chi-restraints excluded: chain Z residue 201 LEU Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 250 THR Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain c residue 54 MET Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 230 THR Chi-restraints excluded: chain c residue 246 LYS Chi-restraints excluded: chain d residue 38 THR Chi-restraints excluded: chain e residue 57 ARG Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 69 SER Chi-restraints excluded: chain f residue 175 ASP Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 351 THR Chi-restraints excluded: chain f residue 548 THR Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 776 LEU Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 873 LEU Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 160 THR Chi-restraints excluded: chain A residue 164 MET Chi-restraints excluded: chain A residue 220 THR Chi-restraints excluded: chain A residue 223 THR Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 258 ARG Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 105 THR Chi-restraints excluded: chain B residue 120 HIS Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 428 TYR Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain C residue 135 VAL Chi-restraints excluded: chain C residue 258 ARG Chi-restraints excluded: chain C residue 377 HIS Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 102 ILE Chi-restraints excluded: chain D residue 154 LEU Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 352 MET Chi-restraints excluded: chain D residue 403 TYR Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 83 CYS Chi-restraints excluded: chain E residue 122 MET Chi-restraints excluded: chain E residue 228 CYS Chi-restraints excluded: chain E residue 235 ILE Chi-restraints excluded: chain F residue 69 MET Chi-restraints excluded: chain F residue 90 VAL Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 343 LEU Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain u residue 66 THR Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 159 TYR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain K residue 127 ASP Chi-restraints excluded: chain K residue 230 THR Chi-restraints excluded: chain L residue 64 LEU Chi-restraints excluded: chain L residue 118 ILE Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain M residue 232 ARG Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 163 ILE Chi-restraints excluded: chain Q residue 58 GLU Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 104 LEU Chi-restraints excluded: chain Q residue 167 LEU Chi-restraints excluded: chain Q residue 171 PHE Chi-restraints excluded: chain S residue 74 MET Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 117 ASP Chi-restraints excluded: chain g residue 22 LEU Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain g residue 131 MET Chi-restraints excluded: chain g residue 159 TYR Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 167 ASN Chi-restraints excluded: chain i residue 226 ARG Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 200 GLN Chi-restraints excluded: chain k residue 234 LEU Chi-restraints excluded: chain k residue 240 ASP Chi-restraints excluded: chain l residue 137 TYR Chi-restraints excluded: chain m residue 181 MET Chi-restraints excluded: chain m residue 184 MET Chi-restraints excluded: chain m residue 188 ASP Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 71 ASN Chi-restraints excluded: chain q residue 66 LEU Chi-restraints excluded: chain q residue 103 LEU Chi-restraints excluded: chain q residue 167 LEU Chi-restraints excluded: chain q residue 171 PHE Chi-restraints excluded: chain r residue 56 GLU Chi-restraints excluded: chain r residue 93 MET Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 117 ASP Chi-restraints excluded: chain t residue 168 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 646 optimal weight: 0.9990 chunk 838 optimal weight: 2.9990 chunk 1123 optimal weight: 9.9990 chunk 323 optimal weight: 10.0000 chunk 972 optimal weight: 6.9990 chunk 155 optimal weight: 10.0000 chunk 293 optimal weight: 20.0000 chunk 1056 optimal weight: 8.9990 chunk 442 optimal weight: 3.9990 chunk 1085 optimal weight: 6.9990 chunk 133 optimal weight: 0.7980 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 527 GLN ** 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 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 452 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** 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 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 808 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 876 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 71 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.037944 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3084 r_free = 0.3084 target = 0.028664 restraints weight = 1031072.263| |-----------------------------------------------------------------------------| r_work (start): 0.3036 rms_B_bonded: 5.35 r_work (final): 0.3036 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3036 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3036 r_free = 0.3036 target_work(ls_wunit_k1) = 0.028 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3033 r_free = 0.3033 target_work(ls_wunit_k1) = 0.028 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.3033 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8594 moved from start: 0.4763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.243 106863 Z= 0.258 Angle : 0.738 59.180 144530 Z= 0.387 Chirality : 0.044 0.969 16436 Planarity : 0.004 0.172 18702 Dihedral : 6.564 133.196 14836 Min Nonbonded Distance : 1.821 Molprobity Statistics. All-atom Clashscore : 16.55 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.81 % Favored : 91.07 % Rotamer: Outliers : 1.71 % Allowed : 13.80 % Favored : 84.50 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.04 % Twisted Proline : 0.64 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.08), residues: 13374 helix: 0.70 (0.07), residues: 6071 sheet: -0.12 (0.12), residues: 1923 loop : -2.29 (0.08), residues: 5380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP Y 174 HIS 0.036 0.001 HIS e 63 PHE 0.044 0.001 PHE k 162 TYR 0.054 0.001 TYR Y 292 ARG 0.015 0.000 ARG e 57 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 24460.77 seconds wall clock time: 430 minutes 18.69 seconds (25818.69 seconds total)