Starting phenix.real_space_refine on Tue Feb 13 03:15:59 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msd_9217/02_2024/6msd_9217_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msd_9217/02_2024/6msd_9217.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msd_9217/02_2024/6msd_9217.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msd_9217/02_2024/6msd_9217.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msd_9217/02_2024/6msd_9217_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msd_9217/02_2024/6msd_9217_updated.pdb" } resolution = 3.2 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 16 5.49 5 Mg 5 5.21 5 S 607 5.16 5 C 66548 2.51 5 N 18139 2.21 5 O 20110 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 361": "NH1" <-> "NH2" Residue "U TYR 682": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "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 TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 316": "NH1" <-> "NH2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "NH1" <-> "NH2" Residue "W ARG 377": "NH1" <-> "NH2" Residue "X ARG 297": "NH1" <-> "NH2" Residue "X ARG 310": "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 233": "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 358": "NH1" <-> "NH2" Residue "Z ARG 25": "NH1" <-> "NH2" Residue "Z ARG 190": "NH1" <-> "NH2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "Z ARG 267": "NH1" <-> "NH2" Residue "a ARG 178": "NH1" <-> "NH2" Residue "a ARG 230": "NH1" <-> "NH2" Residue "a ARG 247": "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 "c TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 52": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 111": "NH1" <-> "NH2" Residue "d ARG 196": "NH1" <-> "NH2" Residue "f ARG 456": "NH1" <-> "NH2" Residue "f ARG 687": "NH1" <-> "NH2" Residue "f ARG 740": "NH1" <-> "NH2" Residue "f PHE 760": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 807": "NH1" <-> "NH2" Residue "f ARG 828": "NH1" <-> "NH2" Residue "f ARG 879": "NH1" <-> "NH2" Residue "A ARG 97": "NH1" <-> "NH2" Residue "A ARG 239": "NH1" <-> "NH2" Residue "A ARG 255": "NH1" <-> "NH2" Residue "A ARG 265": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 96": "NH1" <-> "NH2" Residue "B ARG 272": "NH1" <-> "NH2" Residue "B ARG 307": "NH1" <-> "NH2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 49": "NH1" <-> "NH2" Residue "C ARG 57": "NH1" <-> "NH2" Residue "C ARG 213": "NH1" <-> "NH2" Residue "C ARG 229": "NH1" <-> "NH2" Residue "C ARG 232": "NH1" <-> "NH2" Residue "C ARG 310": "NH1" <-> "NH2" Residue "C ARG 313": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "D ARG 43": "NH1" <-> "NH2" Residue "D ARG 81": "NH1" <-> "NH2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "E ARG 85": "NH1" <-> "NH2" Residue "E ARG 143": "NH1" <-> "NH2" Residue "E ARG 146": "NH1" <-> "NH2" Residue "E ARG 251": "NH1" <-> "NH2" Residue "E ARG 291": "NH1" <-> "NH2" Residue "E ARG 344": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F ARG 295": "NH1" <-> "NH2" 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 "w ARG 42": "NH1" <-> "NH2" Residue "w ARG 72": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 88": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 117": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "L ARG 96": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "Q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 88": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 117": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "h PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 170": "NH1" <-> "NH2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 105426 Number of models: 1 Model: "" Number of chains: 55 Chain: "U" Number of atoms: 6334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 812, 6334 Classifications: {'peptide': 812} Link IDs: {'PTRANS': 30, 'TRANS': 781} Chain breaks: 2 Chain: "V" Number of atoms: 3852 Number of conformers: 1 Conformer: "" Number of residues, atoms: 480, 3852 Classifications: {'peptide': 480} Link IDs: {'PTRANS': 22, 'TRANS': 457} Chain: "W" Number of atoms: 3703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3703 Classifications: {'peptide': 456} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 447} Chain: "X" Number of atoms: 3009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3009 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 369} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2281 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 9, 'TRANS': 276} Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 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: 3096 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3096 Classifications: {'peptide': 394} Link IDs: {'PTRANS': 23, 'TRANS': 370} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 3018 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3018 Classifications: {'peptide': 384} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'CIS': 1, 'PTRANS': 19, 'TRANS': 363} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "C" Number of atoms: 2864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 363, 2864 Classifications: {'peptide': 363} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 346} Chain breaks: 1 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 3039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3039 Classifications: {'peptide': 380} Link IDs: {'CIS': 1, 'PTRANS': 17, 'TRANS': 361} 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: {'CIS': 2, 'PTRANS': 18, 'TRANS': 394} 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: "w" 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: "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: 1713 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1713 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 49} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 176 Unresolved non-hydrogen angles: 212 Unresolved non-hydrogen dihedrals: 144 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 77 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: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} 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: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} 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: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1644 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 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: 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: "C" 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: 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: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N GLN X 380 " occ=0.89 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.89 Time building chain proxies: 39.01, per 1000 atoms: 0.37 Number of scatterers: 105426 At special positions: 0 Unit cell: (341.815, 216.46, 223.31, 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 607 16.00 P 16 15.00 Mg 5 11.99 O 20110 8.00 N 18139 7.00 C 66548 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS A 236 " - pdb=" SG CYS A 270 " distance=2.03 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.05 Simple disulfide: pdb=" SG CYS S 43 " - pdb=" SG CYS S 196 " distance=2.03 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " distance=2.05 Simple disulfide: pdb=" SG CYS s 43 " - pdb=" SG CYS s 196 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.13 Conformation dependent library (CDL) restraints added in 14.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 113 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 115 " 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25264 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 83 sheets defined 55.5% alpha, 13.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 46.27 Creating SS restraints... Processing helix chain 'U' and resid 7 through 12 removed outlier: 4.951A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N LEU U 12 " --> pdb=" O ILE U 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 7 through 12' Processing helix chain 'U' and resid 16 through 31 removed outlier: 4.000A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU U 21 " --> pdb=" O PRO U 17 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU U 24 " --> pdb=" O LYS U 20 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N HIS U 25 " --> pdb=" O GLU U 21 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N VAL U 30 " --> pdb=" O LYS U 26 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL U 31 " --> pdb=" O LEU U 27 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 39 removed outlier: 4.544A pdb=" N ILE U 38 " --> pdb=" O PHE U 34 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N SER U 39 " --> pdb=" O TRP U 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 34 through 39' Processing helix chain 'U' and resid 41 through 52 removed outlier: 4.202A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N GLU U 52 " --> pdb=" O LEU U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 removed outlier: 3.729A pdb=" N ALA U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA U 61 " --> pdb=" O ARG U 57 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N PHE U 68 " --> pdb=" O ALA U 64 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 4.414A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 92 removed outlier: 4.300A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N ASP U 92 " --> pdb=" O PHE U 88 " (cutoff:3.500A) Processing helix chain 'U' and resid 95 through 119 removed outlier: 4.847A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ILE U 100 " --> pdb=" O TYR U 96 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N ALA U 102 " --> pdb=" O GLU U 98 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N CYS U 104 " --> pdb=" O ILE U 100 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE U 105 " --> pdb=" O ILE U 101 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS U 110 " --> pdb=" O ASP U 106 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL U 113 " --> pdb=" O THR U 109 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU U 114 " --> pdb=" O LYS U 110 " (cutoff:3.500A) Proline residue: U 119 - end of helix Processing helix chain 'U' and resid 127 through 144 removed outlier: 6.421A pdb=" N GLU U 131 " --> pdb=" O ASP U 127 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ILE U 133 " --> pdb=" O ARG U 129 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ASN U 135 " --> pdb=" O GLU U 131 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N LYS U 136 " --> pdb=" O GLY U 132 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG U 140 " --> pdb=" O LYS U 136 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 4.217A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N GLY U 152 " --> pdb=" O LYS U 148 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA U 154 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 3.740A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 187 removed outlier: 3.532A pdb=" N TYR U 179 " --> pdb=" O GLY U 175 " (cutoff:3.500A) removed outlier: 4.187A 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: 3.573A pdb=" N ARG U 194 " --> pdb=" O ASN U 190 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N VAL U 200 " --> pdb=" O LYS U 196 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU U 201 " --> pdb=" O VAL U 197 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N TYR U 205 " --> pdb=" O LEU U 201 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N GLU U 209 " --> pdb=" O TYR U 205 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 4.272A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N PHE U 222 " --> pdb=" O GLN U 218 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 4.025A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 256 removed outlier: 4.729A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ASP U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 3.786A pdb=" N ILE U 265 " --> pdb=" O LEU U 261 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 329 removed outlier: 4.636A pdb=" N MET U 325 " --> pdb=" O GLN U 321 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 3.730A pdb=" N ILE U 335 " --> pdb=" O GLY U 331 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 4.758A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 3.582A pdb=" N VAL U 370 " --> pdb=" O HIS U 366 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N PHE U 375 " --> pdb=" O ILE U 371 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N CYS U 378 " --> pdb=" O SER U 374 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 4.201A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 3.888A 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: 5.662A pdb=" N LEU U 393 " --> pdb=" O ASN U 389 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 5.008A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR U 405 " --> pdb=" O LYS U 401 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU U 408 " --> pdb=" O ALA U 404 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE U 411 " --> pdb=" O SER U 407 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N HIS U 412 " --> pdb=" O LEU U 408 " (cutoff:3.500A) Processing helix chain 'U' and resid 417 through 424 removed outlier: 4.051A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.481A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 4.465A 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: 4.105A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA U 445 " --> pdb=" O GLY U 441 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N HIS U 450 " --> pdb=" O LEU U 446 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.635A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU U 461 " --> pdb=" O ILE U 457 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU U 465 " --> pdb=" O LEU U 461 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS U 466 " --> pdb=" O LEU U 462 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 486 removed outlier: 4.246A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 503 removed outlier: 3.513A pdb=" N TYR U 494 " --> pdb=" O ARG U 490 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N THR U 499 " --> pdb=" O ASP U 495 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 506 through 521 removed outlier: 4.835A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL U 519 " --> pdb=" O ALA U 515 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.398A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.361A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 3.908A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA U 549 " --> pdb=" O LEU U 545 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 574 removed outlier: 5.512A pdb=" N LYS U 574 " --> pdb=" O LEU U 570 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.500A pdb=" N VAL U 586 " --> pdb=" O GLY U 582 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.605A pdb=" N ILE U 599 " --> pdb=" O ASN U 595 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LEU U 603 " --> pdb=" O ILE U 599 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL U 605 " --> pdb=" O ARG U 601 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA U 606 " --> pdb=" O LEU U 602 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N VAL U 607 " --> pdb=" O LEU U 603 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.604A pdb=" N VAL U 619 " --> pdb=" O ARG U 615 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE U 625 " --> pdb=" O SER U 621 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 643 removed outlier: 4.447A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 3.754A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N SER U 643 " --> pdb=" O LEU U 639 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 removed outlier: 3.972A pdb=" N ALA U 653 " --> pdb=" O ARG U 649 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N CYS U 659 " --> pdb=" O ALA U 655 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 676 Proline residue: U 674 - end of helix Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.627A pdb=" N LEU U 688 " --> pdb=" O ARG U 684 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 704 through 720 removed outlier: 3.930A pdb=" N GLN U 708 " --> pdb=" O PRO U 704 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLN U 711 " --> pdb=" O ASN U 707 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N SER U 714 " --> pdb=" O ARG U 710 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN U 718 " --> pdb=" O SER U 714 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N LYS U 720 " --> pdb=" O VAL U 716 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 3.981A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE U 731 " --> pdb=" O LYS U 727 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 3.561A pdb=" N PHE U 766 " --> pdb=" O GLY U 762 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 772 through 784 removed outlier: 4.445A pdb=" N SER U 776 " --> pdb=" O TRP U 772 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N HIS U 777 " --> pdb=" O PHE U 773 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 5.989A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.497A 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 890 removed outlier: 5.140A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 removed outlier: 3.781A pdb=" N THR U 810 " --> pdb=" O LYS U 807 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ALA U 812 " --> pdb=" O SER U 809 " (cutoff:3.500A) Processing helix chain 'V' and resid 18 through 50 removed outlier: 3.894A pdb=" N GLN V 24 " --> pdb=" O GLY V 20 " (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: 4.020A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ALA V 42 " --> pdb=" O LYS V 38 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR V 48 " --> pdb=" O GLY V 44 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLY V 49 " --> pdb=" O GLY V 45 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 77 removed outlier: 5.576A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N THR V 71 " --> pdb=" O LEU V 67 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU V 72 " --> pdb=" O ASP V 68 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N GLU V 77 " --> pdb=" O GLU V 73 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 96 removed outlier: 5.064A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix removed outlier: 4.440A pdb=" N LEU V 95 " --> pdb=" O PRO V 91 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N ARG V 96 " --> pdb=" O ARG V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 120 removed outlier: 4.727A pdb=" N ARG V 106 " --> pdb=" O PRO V 102 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN V 109 " --> pdb=" O SER V 105 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N TYR V 114 " --> pdb=" O HIS V 110 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA V 116 " --> pdb=" O VAL V 112 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N VAL V 117 " --> pdb=" O LEU V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 137 removed outlier: 4.124A pdb=" N PHE V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU V 135 " --> pdb=" O LEU V 131 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 130 through 137' Processing helix chain 'V' and resid 147 through 166 removed outlier: 4.208A pdb=" N LYS V 153 " --> pdb=" O PRO V 149 " (cutoff:3.500A) Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix removed outlier: 4.703A pdb=" N ALA V 165 " --> pdb=" O PRO V 161 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N TYR V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 171 through 192 Processing helix chain 'V' and resid 198 through 219 removed outlier: 3.976A pdb=" N LEU V 203 " --> pdb=" O ASN V 199 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N VAL V 206 " --> pdb=" O ALA V 202 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N TYR V 212 " --> pdb=" O ALA V 208 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL V 217 " --> pdb=" O TYR V 213 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR V 218 " --> pdb=" O HIS V 214 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 239 removed outlier: 4.031A pdb=" N ARG V 228 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N THR V 237 " --> pdb=" O ALA V 233 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 259 removed outlier: 6.799A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N THR V 249 " --> pdb=" O ASP V 245 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU V 250 " --> pdb=" O GLY V 246 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU V 254 " --> pdb=" O LEU V 250 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 264 through 272 removed outlier: 5.184A pdb=" N GLU V 268 " --> pdb=" O TYR V 264 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N VAL V 271 " --> pdb=" O ALA V 267 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 5.434A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU V 289 " --> pdb=" O TRP V 285 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR V 292 " --> pdb=" O TYR V 288 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE V 295 " --> pdb=" O TYR V 291 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LYS V 296 " --> pdb=" O THR V 292 " (cutoff:3.500A) Processing helix chain 'V' and resid 302 through 316 removed outlier: 4.549A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N THR V 308 " --> pdb=" O GLU V 304 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LYS V 315 " --> pdb=" O ASN V 311 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Processing helix chain 'V' and resid 322 through 340 removed outlier: 3.772A pdb=" N THR V 327 " --> pdb=" O GLY V 323 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LYS V 330 " --> pdb=" O GLN V 326 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL V 335 " --> pdb=" O LEU V 331 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 358 removed outlier: 4.673A pdb=" N ARG V 355 " --> pdb=" O PRO V 351 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N SER V 356 " --> pdb=" O SER V 352 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET V 358 " --> pdb=" O LYS V 354 " (cutoff:3.500A) Processing helix chain 'V' and resid 359 through 370 removed outlier: 3.587A pdb=" N THR V 364 " --> pdb=" O TYR V 360 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALA V 366 " --> pdb=" O LEU V 362 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.698A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ASN V 376 " --> pdb=" O LEU V 372 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLN V 381 " --> pdb=" O GLN V 377 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLY V 383 " --> pdb=" O LEU V 379 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 Processing helix chain 'V' and resid 391 through 414 removed outlier: 4.746A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N LEU V 398 " --> pdb=" O LEU V 394 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 4.109A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 3.648A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 4.185A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 5.618A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.718A pdb=" N GLN V 478 " --> pdb=" O LEU V 474 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N SER V 481 " --> pdb=" O HIS V 477 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N MET V 494 " --> pdb=" O SER V 490 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'W' and resid 1 through 19 removed outlier: 4.155A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG W 12 " --> pdb=" O ARG W 8 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL W 18 " --> pdb=" O VAL W 14 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 36 removed outlier: 4.530A pdb=" N VAL W 24 " --> pdb=" O TYR W 20 " (cutoff:3.500A) Proline residue: W 29 - end of helix removed outlier: 3.504A pdb=" N LEU W 34 " --> pdb=" O GLU W 30 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 66 removed outlier: 4.027A pdb=" N ILE W 44 " --> pdb=" O LEU W 40 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLU W 45 " --> pdb=" O GLN W 41 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU W 50 " --> pdb=" O THR W 46 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU W 51 " --> pdb=" O LEU W 47 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN W 53 " --> pdb=" O SER W 49 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N THR W 56 " --> pdb=" O LYS W 52 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER W 64 " --> pdb=" O MET W 60 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG W 65 " --> pdb=" O VAL W 61 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ILE W 66 " --> pdb=" O SER W 62 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 86 removed outlier: 4.181A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N CYS W 74 " --> pdb=" O VAL W 70 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA W 77 " --> pdb=" O MET W 73 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS W 78 " --> pdb=" O CYS W 74 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 93 removed outlier: 4.514A pdb=" N LYS W 92 " --> pdb=" O MET W 88 " (cutoff:3.500A) Processing helix chain 'W' and resid 95 through 115 removed outlier: 5.475A pdb=" N GLN W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N LYS W 103 " --> pdb=" O GLN W 99 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N THR W 110 " --> pdb=" O GLN W 106 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N GLU W 114 " --> pdb=" O THR W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 132 removed outlier: 3.782A pdb=" N LYS W 121 " --> pdb=" O ASP W 117 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU W 122 " --> pdb=" O LEU W 118 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N ARG W 129 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL W 131 " --> pdb=" O THR W 127 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N THR W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 154 removed outlier: 4.040A pdb=" N ARG W 144 " --> pdb=" O ILE W 140 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N THR W 146 " --> pdb=" O ARG W 142 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ILE W 152 " --> pdb=" O THR W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 167 removed outlier: 3.725A pdb=" N ALA W 163 " --> pdb=" O VAL W 159 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ILE W 165 " --> pdb=" O GLU W 161 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N LEU W 166 " --> pdb=" O ALA W 162 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLN W 167 " --> pdb=" O ALA W 163 " (cutoff:3.500A) Processing helix chain 'W' and resid 170 through 177 removed outlier: 4.652A pdb=" N TYR W 174 " --> pdb=" O GLN W 170 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N GLY W 175 " --> pdb=" O VAL W 171 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N SER W 176 " --> pdb=" O GLU W 172 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N MET W 177 " --> pdb=" O THR W 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 170 through 177' Processing helix chain 'W' and resid 179 through 197 removed outlier: 4.661A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 210 removed outlier: 3.759A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) Processing helix chain 'W' and resid 215 through 220 removed outlier: 3.891A pdb=" N THR W 219 " --> pdb=" O GLN W 215 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N GLU W 220 " --> pdb=" O GLU W 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 215 through 220' Processing helix chain 'W' and resid 221 through 238 removed outlier: 4.948A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASP W 234 " --> pdb=" O MET W 230 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS W 236 " --> pdb=" O GLN W 232 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N GLY W 238 " --> pdb=" O ASP W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 241 through 253 removed outlier: 4.789A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 254 through 260 removed outlier: 4.780A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N GLU W 259 " --> pdb=" O CYS W 255 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N SER W 260 " --> pdb=" O ILE W 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 254 through 260' Processing helix chain 'W' and resid 261 through 277 removed outlier: 3.605A pdb=" N GLN W 265 " --> pdb=" O GLU W 261 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL W 271 " --> pdb=" O LEU W 267 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 292 removed outlier: 4.773A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N GLY W 292 " --> pdb=" O HIS W 288 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 299 removed outlier: 3.980A pdb=" N GLU W 297 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N GLU W 298 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N ILE W 299 " --> pdb=" O LYS W 295 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 293 through 299' Processing helix chain 'W' and resid 300 through 311 removed outlier: 3.811A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU W 306 " --> pdb=" O TYR W 302 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 331 removed outlier: 6.295A pdb=" N LEU W 320 " --> pdb=" O ARG W 316 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N ASP W 323 " --> pdb=" O THR W 319 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N LYS W 330 " --> pdb=" O MET W 326 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N GLY W 331 " --> pdb=" O GLU W 327 " (cutoff:3.500A) Processing helix chain 'W' and resid 333 through 342 removed outlier: 4.327A pdb=" N ALA W 337 " --> pdb=" O LEU W 333 " (cutoff:3.500A) Processing helix chain 'W' and resid 343 through 370 removed outlier: 3.905A pdb=" N ASN W 362 " --> pdb=" O VAL W 358 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE W 363 " --> pdb=" O VAL W 359 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ILE W 365 " --> pdb=" O HIS W 361 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 Processing helix chain 'W' and resid 385 through 400 removed outlier: 3.606A pdb=" N ASN W 395 " --> pdb=" O ALA W 391 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N VAL W 397 " --> pdb=" O LEU W 393 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASN W 399 " --> pdb=" O ASN W 395 " (cutoff:3.500A) Processing helix chain 'W' and resid 422 through 454 removed outlier: 3.586A pdb=" N ASN W 440 " --> pdb=" O MET W 436 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS W 441 " --> pdb=" O SER W 437 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR W 443 " --> pdb=" O VAL W 439 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA W 447 " --> pdb=" O THR W 443 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N LYS W 448 " --> pdb=" O HIS W 444 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU W 449 " --> pdb=" O LEU W 445 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N MET W 451 " --> pdb=" O ALA W 447 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILE W 452 " --> pdb=" O LYS W 448 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASN W 454 " --> pdb=" O GLU W 450 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.664A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 75 removed outlier: 4.892A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU X 70 " --> pdb=" O LEU X 66 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N LYS X 71 " --> pdb=" O GLY X 67 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL X 73 " --> pdb=" O LEU X 69 " (cutoff:3.500A) Proline residue: X 75 - end of helix Processing helix chain 'X' and resid 81 through 100 removed outlier: 3.577A pdb=" N ASP X 94 " --> pdb=" O ARG X 90 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LEU X 95 " --> pdb=" O SER X 91 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.973A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU X 109 " --> pdb=" O GLN X 105 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLU X 112 " --> pdb=" O GLU X 108 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.623A pdb=" N ARG X 126 " --> pdb=" O ARG X 122 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE X 138 " --> pdb=" O VAL X 134 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 158 removed outlier: 4.676A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU X 149 " --> pdb=" O GLU X 145 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY X 150 " --> pdb=" O ALA X 146 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N SER X 151 " --> pdb=" O LEU X 147 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.783A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU X 180 " --> pdb=" O THR X 176 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 200 removed outlier: 5.016A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ILE X 200 " --> pdb=" O THR X 196 " (cutoff:3.500A) Processing helix chain 'X' and resid 205 through 222 removed outlier: 3.509A pdb=" N THR X 209 " --> pdb=" O LYS X 205 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE X 217 " --> pdb=" O GLN X 213 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N HIS X 218 " --> pdb=" O SER X 214 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU X 221 " --> pdb=" O ILE X 217 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.526A pdb=" N PHE X 232 " --> pdb=" O ALA X 228 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 3.889A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N SER X 250 " --> pdb=" O LYS X 246 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU X 251 " --> pdb=" O ALA X 247 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N TYR X 253 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N MET X 254 " --> pdb=" O SER X 250 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N CYS X 257 " --> pdb=" O TYR X 253 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.176A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLY X 273 " --> pdb=" O ALA X 269 " (cutoff:3.500A) removed outlier: 5.193A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 4.433A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ALA X 280 " --> pdb=" O ALA X 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 275 through 280' Processing helix chain 'X' and resid 281 through 297 removed outlier: 3.690A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.630A pdb=" N PHE X 302 " --> pdb=" O SER X 298 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS X 304 " --> pdb=" O ALA X 300 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA X 305 " --> pdb=" O ASP X 301 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TYR X 309 " --> pdb=" O ALA X 305 " (cutoff:3.500A) Processing helix chain 'X' and resid 320 through 340 removed outlier: 5.213A pdb=" N ALA X 324 " --> pdb=" O SER X 320 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N LYS X 325 " --> pdb=" O THR X 321 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP X 328 " --> pdb=" O ALA X 324 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASN X 329 " --> pdb=" O LYS X 325 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ARG X 337 " --> pdb=" O GLN X 333 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ILE X 339 " --> pdb=" O LEU X 335 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 removed outlier: 4.120A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N SER X 351 " --> pdb=" O ILE X 347 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER X 352 " --> pdb=" O GLU X 348 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.284A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N MET X 368 " --> pdb=" O LYS X 364 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ILE X 369 " --> pdb=" O LEU X 365 " (cutoff:3.500A) Processing helix chain 'X' and resid 396 through 418 removed outlier: 3.861A pdb=" N ALA X 400 " --> pdb=" O THR X 396 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR X 415 " --> pdb=" O VAL X 411 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS X 417 " --> pdb=" O SER X 413 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 28 removed outlier: 4.777A pdb=" N ASP Y 16 " --> pdb=" O PRO Y 12 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N LEU Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N ARG Y 18 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU Y 28 " --> pdb=" O PHE Y 24 " (cutoff:3.500A) Processing helix chain 'Y' and resid 32 through 45 removed outlier: 5.653A pdb=" N ALA Y 36 " --> pdb=" O ARG Y 32 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA Y 43 " --> pdb=" O ASP Y 39 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL Y 45 " --> pdb=" O LEU Y 41 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 61 removed outlier: 4.184A pdb=" N LEU Y 61 " --> pdb=" O LEU Y 57 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 95 removed outlier: 5.412A pdb=" N LEU Y 69 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ALA Y 76 " --> pdb=" O LYS Y 72 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N GLU Y 89 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ASP Y 90 " --> pdb=" O GLU Y 86 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLU Y 92 " --> pdb=" O LEU Y 88 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS Y 93 " --> pdb=" O GLU Y 89 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ASN Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LEU Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 112 removed outlier: 4.419A pdb=" N ALA Y 106 " --> pdb=" O ASP Y 102 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N GLU Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N TYR Y 110 " --> pdb=" O ALA Y 106 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 131 removed outlier: 3.807A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS Y 126 " --> pdb=" O THR Y 122 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 3.795A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N TYR Y 143 " --> pdb=" O ASP Y 139 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET Y 152 " --> pdb=" O GLY Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 169 removed outlier: 4.196A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN Y 160 " --> pdb=" O LEU Y 156 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE Y 168 " --> pdb=" O ALA Y 164 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 192 removed outlier: 4.259A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LEU Y 180 " --> pdb=" O ARG Y 176 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N VAL Y 182 " --> pdb=" O ASN Y 178 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR Y 183 " --> pdb=" O ARG Y 179 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL Y 189 " --> pdb=" O GLY Y 185 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 202 removed outlier: 3.738A pdb=" N GLU Y 199 " --> pdb=" O LYS Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 208 removed outlier: 6.383A pdb=" N THR Y 207 " --> pdb=" O ASP Y 203 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N PHE Y 208 " --> pdb=" O THR Y 204 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 203 through 208' Processing helix chain 'Y' and resid 215 through 231 removed outlier: 3.621A pdb=" N PHE Y 219 " --> pdb=" O ASP Y 215 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL Y 226 " --> pdb=" O TYR Y 222 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU Y 231 " --> pdb=" O SER Y 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 232 through 239 removed outlier: 5.265A pdb=" N ARG Y 237 " --> pdb=" O ARG Y 233 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLU Y 238 " --> pdb=" O PRO Y 234 " (cutoff:3.500A) Processing helix chain 'Y' and resid 243 through 254 removed outlier: 3.554A pdb=" N GLU Y 248 " --> pdb=" O ALA Y 244 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU Y 250 " --> pdb=" O ILE Y 246 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N LEU Y 253 " --> pdb=" O VAL Y 249 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 265 removed outlier: 4.410A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N TYR Y 264 " --> pdb=" O LEU Y 260 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 286 removed outlier: 3.905A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER Y 274 " --> pdb=" O VAL Y 270 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL Y 277 " --> pdb=" O GLN Y 273 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N TRP Y 286 " --> pdb=" O MET Y 282 " (cutoff:3.500A) Processing helix chain 'Y' and resid 287 through 312 removed outlier: 5.587A pdb=" N HIS Y 291 " --> pdb=" O LEU Y 287 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N ARG Y 293 " --> pdb=" O ALA Y 289 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N TYR Y 294 " --> pdb=" O PRO Y 290 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ARG Y 297 " --> pdb=" O ARG Y 293 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLU Y 298 " --> pdb=" O TYR Y 294 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN Y 306 " --> pdb=" O HIS Y 302 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU Y 307 " --> pdb=" O ALA Y 303 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 323 removed outlier: 4.286A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ALA Y 320 " --> pdb=" O LEU Y 316 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA Y 322 " --> pdb=" O TYR Y 318 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.581A pdb=" N ARG Y 336 " --> pdb=" O GLN Y 332 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N PHE Y 337 " --> pdb=" O GLU Y 333 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA Y 339 " --> pdb=" O SER Y 335 " (cutoff:3.500A) Processing helix chain 'Y' and resid 360 through 388 removed outlier: 4.566A pdb=" N TRP Y 364 " --> pdb=" O ASP Y 360 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N GLN Y 365 " --> pdb=" O SER Y 361 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU Y 368 " --> pdb=" O TRP Y 364 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N THR Y 369 " --> pdb=" O GLN Y 365 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG Y 385 " --> pdb=" O GLN Y 381 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 28 removed outlier: 3.643A pdb=" N VAL Z 19 " --> pdb=" O VAL Z 15 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N LYS Z 28 " --> pdb=" O ASN Z 24 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 87 removed outlier: 3.535A pdb=" N MET Z 78 " --> pdb=" O TYR Z 74 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR Z 79 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 6.069A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLU Z 110 " --> pdb=" O ILE Z 106 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 4.023A 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 177 removed outlier: 3.989A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 214 removed outlier: 5.133A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLN Z 194 " --> pdb=" O ARG Z 190 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL Z 195 " --> pdb=" O ILE Z 191 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N HIS Z 196 " --> pdb=" O THR Z 192 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLY Z 197 " --> pdb=" O ASN Z 193 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LEU Z 198 " --> pdb=" O GLN Z 194 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LYS Z 199 " --> pdb=" O VAL Z 195 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN Z 202 " --> pdb=" O LEU Z 198 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LYS Z 204 " --> pdb=" O GLY Z 200 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP Z 207 " --> pdb=" O SER Z 203 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLU Z 213 " --> pdb=" O ARG Z 209 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N LYS Z 214 " --> pdb=" O SER Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 226 through 237 removed outlier: 3.978A pdb=" N LEU Z 230 " --> pdb=" O ILE Z 226 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N PHE Z 234 " --> pdb=" O LEU Z 230 " (cutoff:3.500A) Processing helix chain 'Z' and resid 243 through 289 removed outlier: 3.875A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N PHE Z 249 " --> pdb=" O PHE Z 245 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA Z 271 " --> pdb=" O ARG Z 267 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ARG Z 283 " --> pdb=" O LYS Z 279 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ASP Z 284 " --> pdb=" O ILE Z 280 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLU Z 286 " --> pdb=" O ASN Z 282 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N LYS Z 287 " --> pdb=" O ARG Z 283 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 removed outlier: 3.556A pdb=" N LEU a 8 " --> pdb=" O VAL a 4 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER a 11 " --> pdb=" O PHE a 7 " (cutoff:3.500A) Processing helix chain 'a' and resid 17 through 32 removed outlier: 4.227A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TRP a 22 " --> pdb=" O GLN a 18 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N HIS a 23 " --> pdb=" O PRO a 19 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 34 through 47 removed outlier: 4.461A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N LEU a 39 " --> pdb=" O HIS a 35 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N GLN a 40 " --> pdb=" O GLN a 36 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL a 41 " --> pdb=" O LEU a 37 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU a 42 " --> pdb=" O THR a 38 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASP a 43 " --> pdb=" O LEU a 39 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N PHE a 44 " --> pdb=" O GLN a 40 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N VAL a 45 " --> pdb=" O VAL a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 52 through 68 removed outlier: 4.341A pdb=" N LEU a 56 " --> pdb=" O GLN a 52 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS a 58 " --> pdb=" O ASP a 54 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 removed outlier: 4.013A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.908A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU a 102 " --> pdb=" O GLU a 98 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 123 removed outlier: 4.380A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N THR a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 139 removed outlier: 3.565A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ASP a 137 " --> pdb=" O GLU a 133 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 166 removed outlier: 4.205A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ARG a 154 " --> pdb=" O SER a 150 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 168 through 182 removed outlier: 7.175A pdb=" N TYR a 172 " --> pdb=" O ASN a 168 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP a 175 " --> pdb=" O SER a 171 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N CYS a 182 " --> pdb=" O ARG a 178 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 3.863A pdb=" N LEU a 205 " --> pdb=" O GLY a 201 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU a 206 " --> pdb=" O LEU a 202 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLY a 207 " --> pdb=" O ALA a 203 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 219 removed outlier: 6.234A pdb=" N LEU a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 228 removed outlier: 6.163A pdb=" N SER a 224 " --> pdb=" O PRO a 220 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ASN a 227 " --> pdb=" O GLU a 223 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N THR a 228 " --> pdb=" O SER a 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 220 through 228' Processing helix chain 'a' and resid 230 through 243 removed outlier: 3.935A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN a 241 " --> pdb=" O LEU a 237 " (cutoff:3.500A) Processing helix chain 'a' and resid 244 through 254 removed outlier: 4.229A pdb=" N PHE a 248 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LYS a 252 " --> pdb=" O PHE a 248 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N THR a 253 " --> pdb=" O GLN a 249 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 285 removed outlier: 5.208A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN a 273 " --> pdb=" O LEU a 269 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N MET a 280 " --> pdb=" O CYS a 276 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 301 removed outlier: 3.522A pdb=" N LYS a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.929A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS a 313 " --> pdb=" O LEU a 309 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY a 318 " --> pdb=" O ALA a 314 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 3.933A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N LYS a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU a 353 " --> pdb=" O MET a 349 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N PHE a 355 " --> pdb=" O ASP a 351 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N TRP a 356 " --> pdb=" O ARG a 352 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N CYS a 357 " --> pdb=" O LEU a 353 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N THR a 358 " --> pdb=" O GLU a 354 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ASP a 359 " --> pdb=" O PHE a 355 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU a 364 " --> pdb=" O VAL a 360 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LEU a 366 " --> pdb=" O SER a 362 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N HIS a 372 " --> pdb=" O GLU a 368 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 5.732A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 44 removed outlier: 3.566A pdb=" N THR b 41 " --> pdb=" O CYS b 37 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG b 42 " --> pdb=" O HIS b 38 " (cutoff:3.500A) Processing helix chain 'b' and resid 67 through 76 removed outlier: 4.970A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 101 removed outlier: 4.688A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N GLN b 101 " --> pdb=" O LEU b 97 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 removed outlier: 3.642A pdb=" N LYS b 126 " --> pdb=" O LYS b 122 " (cutoff:3.500A) Processing helix chain 'b' and resid 150 through 162 removed outlier: 3.678A pdb=" N THR b 154 " --> pdb=" O THR b 150 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ALA b 155 " --> pdb=" O GLU b 151 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 190 removed outlier: 4.255A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE b 184 " --> pdb=" O ALA b 180 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N SER b 185 " --> pdb=" O ASP b 181 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'b' and resid 13 through 18 removed outlier: 3.848A pdb=" N ARG b 17 " --> pdb=" O GLU b 14 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N ASN b 18 " --> pdb=" O TYR b 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 36 through 49 removed outlier: 4.060A pdb=" N LYS c 40 " --> pdb=" O LEU c 36 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 4.655A pdb=" N GLN c 92 " --> pdb=" O ASP c 88 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA c 93 " --> pdb=" O PRO c 89 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N GLY c 103 " --> pdb=" O LEU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 4.296A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR c 129 " --> pdb=" O VAL c 125 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLN c 130 " --> pdb=" O ASP c 126 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N SER c 137 " --> pdb=" O PHE c 133 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 3.759A pdb=" N SER c 150 " --> pdb=" O ASP c 146 " (cutoff:3.500A) removed outlier: 7.499A 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 171 Processing helix chain 'c' and resid 188 through 195 removed outlier: 3.518A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 212 through 223 removed outlier: 5.297A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU c 218 " --> pdb=" O GLN c 214 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N LYS c 222 " --> pdb=" O LEU c 218 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N LYS c 223 " --> pdb=" O ASN c 219 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 263 removed outlier: 4.224A pdb=" N CYS c 238 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU c 242 " --> pdb=" O CYS c 238 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL c 244 " --> pdb=" O HIS c 240 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL c 245 " --> pdb=" O ASN c 241 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N GLU c 260 " --> pdb=" O ASN c 256 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU c 261 " --> pdb=" O LYS c 257 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLU c 262 " --> pdb=" O ALA c 258 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N ASP c 263 " --> pdb=" O VAL c 259 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 274 removed outlier: 4.131A pdb=" N LEU c 270 " --> pdb=" O THR c 266 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE c 272 " --> pdb=" O GLU c 268 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N ASN c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 3.987A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU c 285 " --> pdb=" O LYS c 281 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N VAL c 288 " --> pdb=" O LEU c 284 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP c 289 " --> pdb=" O GLU c 285 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL c 290 " --> pdb=" O GLU c 286 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ASN c 295 " --> pdb=" O LEU c 291 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 33 removed outlier: 5.451A pdb=" N GLU d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLU d 32 " --> pdb=" O LEU d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 44 through 66 removed outlier: 5.087A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LEU d 50 " --> pdb=" O GLN d 46 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ALA d 51 " --> pdb=" O GLN d 47 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG d 52 " --> pdb=" O LEU d 48 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE d 54 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TRP d 61 " --> pdb=" O ILE d 57 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N SER d 62 " --> pdb=" O GLY d 58 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ILE d 63 " --> pdb=" O ALA d 59 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LEU d 64 " --> pdb=" O GLN d 60 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ARG d 65 " --> pdb=" O TRP d 61 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LYS d 66 " --> pdb=" O SER d 62 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.654A pdb=" N GLU d 72 " --> pdb=" O ILE d 68 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N TYR d 74 " --> pdb=" O SER d 70 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 removed outlier: 4.331A pdb=" N LEU d 101 " --> pdb=" O GLN d 97 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N SER d 108 " --> pdb=" O LEU d 104 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 123 removed outlier: 3.734A pdb=" N PHE d 115 " --> pdb=" O ARG d 111 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N GLU d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LEU d 122 " --> pdb=" O GLU d 118 " (cutoff:3.500A) Proline residue: d 123 - end of helix Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 3.614A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 4.698A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 184 removed outlier: 3.602A pdb=" N ILE d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLU d 183 " --> pdb=" O ALA d 179 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N LYS d 184 " --> pdb=" O GLY d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 198 removed outlier: 4.293A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N THR d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N LEU d 198 " --> pdb=" O ALA d 194 " (cutoff:3.500A) Processing helix chain 'd' and resid 204 through 214 removed outlier: 3.664A pdb=" N LYS d 212 " --> pdb=" O ASP d 208 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N GLY d 214 " --> pdb=" O ALA d 210 " (cutoff:3.500A) Processing helix chain 'd' and resid 234 through 254 Proline residue: d 238 - end of helix removed outlier: 3.976A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLN d 252 " --> pdb=" O GLU d 248 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU d 254 " --> pdb=" O ALA d 250 " (cutoff:3.500A) Processing helix chain 'e' and resid 42 through 53 removed outlier: 3.854A pdb=" N ASP e 46 " --> pdb=" O ASN e 42 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N PHE e 52 " --> pdb=" O VAL e 48 " (cutoff:3.500A) Processing helix chain 'e' and resid 59 through 70 removed outlier: 6.454A pdb=" N HIS e 63 " --> pdb=" O GLU e 59 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N GLY e 64 " --> pdb=" O LEU e 60 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET e 67 " --> pdb=" O HIS e 63 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N GLU e 68 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N THR e 69 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 23 removed outlier: 4.465A 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: 4.097A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP f 40 " --> pdb=" O ALA f 36 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLU f 42 " --> pdb=" O ASP f 38 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LEU f 45 " --> pdb=" O LYS f 41 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N SER f 46 " --> pdb=" O GLU f 42 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU f 47 " --> pdb=" O GLN f 43 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 59 removed outlier: 4.063A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 54 through 59' Processing helix chain 'f' and resid 62 through 72 removed outlier: 5.682A pdb=" N LYS f 66 " --> pdb=" O ARG f 62 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU f 70 " --> pdb=" O LYS f 66 " (cutoff:3.500A) Processing helix chain 'f' and resid 80 through 95 removed outlier: 4.433A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N MET f 89 " --> pdb=" O SER f 85 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N VAL f 92 " --> pdb=" O SER f 88 " (cutoff:3.500A) Proline residue: f 93 - end of helix Processing helix chain 'f' and resid 101 through 114 removed outlier: 4.863A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N TYR f 110 " --> pdb=" O LEU f 106 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 4.905A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA f 122 " --> pdb=" O ASN f 118 " (cutoff:3.500A) Processing helix chain 'f' and resid 130 through 149 removed outlier: 3.599A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 156 through 173 removed outlier: 4.102A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL f 166 " --> pdb=" O LEU f 162 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA f 167 " --> pdb=" O ALA f 163 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU f 173 " --> pdb=" O GLU f 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 191 removed outlier: 4.455A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 4.184A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 209 removed outlier: 3.916A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ALA f 204 " --> pdb=" O ALA f 200 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LEU f 207 " --> pdb=" O GLU f 203 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 227 removed outlier: 5.878A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 4.035A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N VAL f 240 " --> pdb=" O CYS f 236 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.334A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 261 removed outlier: 4.225A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.771A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU f 270 " --> pdb=" O LEU f 266 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 283 through 296 removed outlier: 3.787A pdb=" N VAL f 290 " --> pdb=" O LYS f 286 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ALA f 295 " --> pdb=" O GLN f 291 " (cutoff:3.500A) Processing helix chain 'f' and resid 311 through 322 removed outlier: 4.814A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) removed outlier: 5.514A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N THR f 318 " --> pdb=" O TYR f 314 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 4.180A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLU f 336 " --> pdb=" O ALA f 332 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 360 removed outlier: 4.124A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N GLU f 354 " --> pdb=" O LYS f 350 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N ASN f 355 " --> pdb=" O THR f 351 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N ASN f 356 " --> pdb=" O HIS f 352 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N ARG f 357 " --> pdb=" O LEU f 353 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) removed outlier: 4.652A pdb=" N GLY f 360 " --> pdb=" O ASN f 356 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.340A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.619A pdb=" N TRP f 398 " --> pdb=" O ASP f 394 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU f 399 " --> pdb=" O GLY f 395 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS f 401 " --> pdb=" O LYS f 397 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.881A pdb=" N ALA f 411 " --> pdb=" O MET f 407 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 433 removed outlier: 3.549A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP f 430 " --> pdb=" O LEU f 426 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.622A pdb=" N SER f 442 " --> pdb=" O ASP f 438 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN f 452 " --> pdb=" O CYS f 448 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N SER f 453 " --> pdb=" O GLY f 449 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.874A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.687A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.276A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 508 removed outlier: 3.728A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix removed outlier: 4.912A pdb=" N SER f 508 " --> pdb=" O VAL f 504 " (cutoff:3.500A) Processing helix chain 'f' and resid 511 through 527 removed outlier: 3.879A pdb=" N VAL f 517 " --> pdb=" O GLU f 513 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ALA f 519 " --> pdb=" O ALA f 515 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU f 520 " --> pdb=" O GLY f 516 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N MET f 524 " --> pdb=" O LEU f 520 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 3.938A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.161A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.503A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY f 563 " --> pdb=" O PRO f 559 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.017A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL f 582 " --> pdb=" O ALA f 578 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.316A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 5.088A 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: 4.131A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 614 removed outlier: 3.652A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 644 removed outlier: 3.710A pdb=" N ASP f 636 " --> pdb=" O LYS f 632 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N ALA f 642 " --> pdb=" O ASP f 638 " (cutoff:3.500A) Proline residue: f 643 - end of helix Processing helix chain 'f' and resid 645 through 658 removed outlier: 3.651A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N VAL f 654 " --> pdb=" O GLN f 650 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY f 656 " --> pdb=" O VAL f 652 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) Processing helix chain 'f' and resid 664 through 669 removed outlier: 4.616A pdb=" N ALA f 668 " --> pdb=" O GLU f 664 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 679 removed outlier: 3.954A pdb=" N GLY f 676 " --> pdb=" O LEU f 672 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N HIS f 677 " --> pdb=" O ARG f 673 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU f 679 " --> pdb=" O PHE f 675 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 695 removed outlier: 3.588A pdb=" N ALA f 689 " --> pdb=" O THR f 685 " (cutoff:3.500A) Proline residue: f 691 - end of helix Processing helix chain 'f' and resid 702 through 716 removed outlier: 4.661A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER f 711 " --> pdb=" O LEU f 707 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS f 712 " --> pdb=" O ASP f 708 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N SER f 714 " --> pdb=" O LEU f 710 " (cutoff:3.500A) removed outlier: 5.737A pdb=" N ASP f 716 " --> pdb=" O LYS f 712 " (cutoff:3.500A) Processing helix chain 'f' and resid 721 through 736 removed outlier: 4.478A pdb=" N SER f 725 " --> pdb=" O VAL f 721 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N MET f 729 " --> pdb=" O SER f 725 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N SER f 734 " --> pdb=" O GLY f 730 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N THR f 736 " --> pdb=" O VAL f 732 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 753 removed outlier: 4.179A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N HIS f 752 " --> pdb=" O LEU f 748 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) Processing helix chain 'f' and resid 773 through 786 removed outlier: 6.118A pdb=" N THR f 777 " --> pdb=" O LYS f 773 " (cutoff:3.500A) Proline residue: f 780 - end of helix removed outlier: 5.690A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 793 through 800 removed outlier: 4.927A pdb=" N LEU f 797 " --> pdb=" O VAL f 793 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N THR f 798 " --> pdb=" O ALA f 794 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 64 removed outlier: 3.537A pdb=" N LYS A 46 " --> pdb=" O SER A 42 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS A 57 " --> pdb=" O GLN A 53 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ILE A 59 " --> pdb=" O LEU A 55 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR A 63 " --> pdb=" O ILE A 59 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLY A 64 " --> pdb=" O ASN A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 79 removed outlier: 4.001A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 74 through 79' Processing helix chain 'A' and resid 83 through 91 removed outlier: 3.754A pdb=" N LEU A 87 " --> pdb=" O ASP A 83 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU A 90 " --> pdb=" O THR A 86 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLN A 91 " --> pdb=" O LEU A 87 " (cutoff:3.500A) Processing helix chain 'A' and resid 130 through 135 removed outlier: 5.087A pdb=" N ILE A 134 " --> pdb=" O ALA A 130 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N GLU A 135 " --> pdb=" O PRO A 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 130 through 135' Processing helix chain 'A' and resid 158 through 165 removed outlier: 3.878A pdb=" N THR A 162 " --> pdb=" O ASP A 158 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.176A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLY A 178 " --> pdb=" O TYR A 174 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 173 through 178' Processing helix chain 'A' and resid 180 through 197 removed outlier: 4.506A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N THR A 193 " --> pdb=" O GLU A 189 " (cutoff:3.500A) Proline residue: A 194 - end of helix Processing helix chain 'A' and resid 198 through 205 removed outlier: 4.948A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LEU A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.555A pdb=" N ALA A 228 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N VAL A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 246 removed outlier: 4.440A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 241 through 246' Processing helix chain 'A' and resid 251 through 268 removed outlier: 3.647A pdb=" N MET A 256 " --> pdb=" O GLU A 252 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL A 257 " --> pdb=" O GLY A 253 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG A 258 " --> pdb=" O ALA A 254 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET A 263 " --> pdb=" O GLU A 259 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ARG A 265 " --> pdb=" O PHE A 261 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.521A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 307 removed outlier: 3.776A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG A 297 " --> pdb=" O ASN A 293 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N THR A 298 " --> pdb=" O GLU A 294 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU A 306 " --> pdb=" O LEU A 302 " (cutoff:3.500A) Processing helix chain 'A' and resid 323 through 328 removed outlier: 4.721A pdb=" N LEU A 327 " --> pdb=" O ARG A 323 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N ASP A 328 " --> pdb=" O PRO A 324 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 323 through 328' Processing helix chain 'A' and resid 347 through 360 removed outlier: 5.688A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.089A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG A 375 " --> pdb=" O GLU A 371 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU A 376 " --> pdb=" O LEU A 372 " (cutoff:3.500A) removed outlier: 3.748A 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: 3.525A pdb=" N GLY A 393 " --> pdb=" O CYS A 389 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N MET A 394 " --> pdb=" O THR A 390 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE A 395 " --> pdb=" O GLU A 391 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 removed outlier: 3.635A pdb=" N ASN A 414 " --> pdb=" O LEU A 410 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LYS A 415 " --> pdb=" O GLU A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 425 through 430 removed outlier: 4.499A pdb=" N TYR A 429 " --> pdb=" O ALA A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 423 removed outlier: 3.907A pdb=" N ALA A 421 " --> pdb=" O LYS A 418 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N LYS A 422 " --> pdb=" O SER A 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 86 removed outlier: 3.511A pdb=" N LEU B 62 " --> pdb=" O CYS B 58 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU B 65 " --> pdb=" O LYS B 61 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASP B 70 " --> pdb=" O GLU B 66 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU B 75 " --> pdb=" O TYR B 71 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASN B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLN B 82 " --> pdb=" O PHE B 78 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN B 84 " --> pdb=" O ARG B 80 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N MET B 85 " --> pdb=" O ASN B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 5.133A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 175 removed outlier: 3.836A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N VAL B 173 " --> pdb=" O PRO B 169 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 4.490A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 4.338A 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: 5.731A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU B 196 " --> pdb=" O ASN B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 5.478A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.723A pdb=" N ALA B 236 " --> pdb=" O LYS B 232 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS B 237 " --> pdb=" O THR B 233 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ALA B 238 " --> pdb=" O LEU B 234 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 4.022A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 4.853A 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: 3.546A pdb=" N LYS B 265 " --> pdb=" O GLY B 261 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 293 removed outlier: 4.769A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LYS B 293 " --> pdb=" O ALA B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 318 removed outlier: 3.750A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU B 316 " --> pdb=" O LEU B 312 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.933A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG B 343 " --> pdb=" O PRO B 339 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 338 through 343' Processing helix chain 'B' and resid 357 through 370 removed outlier: 4.029A pdb=" N LYS B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N SER B 370 " --> pdb=" O GLN B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 387 removed outlier: 3.990A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N MET B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.633A pdb=" N ILE B 395 " --> pdb=" O SER B 391 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS B 396 " --> pdb=" O GLY B 392 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU B 401 " --> pdb=" O ALA B 397 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY B 403 " --> pdb=" O CYS B 399 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA B 406 " --> pdb=" O ALA B 402 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU B 407 " --> pdb=" O GLY B 403 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG B 408 " --> pdb=" O LEU B 404 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 427 removed outlier: 3.895A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLU B 424 " --> pdb=" O LYS B 420 " (cutoff:3.500A) Processing helix chain 'C' and resid 22 through 62 removed outlier: 4.226A pdb=" N SER C 26 " --> pdb=" O GLN C 22 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS C 27 " --> pdb=" O TYR C 23 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU C 29 " --> pdb=" O LEU C 25 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LEU C 33 " --> pdb=" O GLU C 29 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N ILE C 34 " --> pdb=" O GLU C 30 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N VAL C 35 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASN C 36 " --> pdb=" O GLN C 32 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ASP C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ALA C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN C 48 " --> pdb=" O ARG C 44 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU C 58 " --> pdb=" O ALA C 54 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLU C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 4.904A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 142 Processing helix chain 'C' and resid 147 through 152 removed outlier: 4.134A pdb=" N ILE C 151 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N GLY C 152 " --> pdb=" O TYR C 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 147 through 152' Processing helix chain 'C' and resid 154 through 171 removed outlier: 3.750A pdb=" N GLU C 163 " --> pdb=" O LYS C 159 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 4.776A 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 removed outlier: 4.051A pdb=" N GLU C 176 " --> pdb=" O PRO C 172 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.500A pdb=" N ALA C 204 " --> pdb=" O ALA C 200 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP C 208 " --> pdb=" O ALA C 204 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 225 removed outlier: 4.144A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ILE C 224 " --> pdb=" O VAL C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 232 through 242 removed outlier: 4.705A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU C 240 " --> pdb=" O VAL C 236 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N HIS C 241 " --> pdb=" O MET C 237 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALA C 242 " --> pdb=" O ALA C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 283 removed outlier: 3.541A pdb=" N ARG C 271 " --> pdb=" O SER C 267 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LEU C 274 " --> pdb=" O GLN C 270 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN C 279 " --> pdb=" O GLU C 275 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N GLY C 282 " --> pdb=" O ASN C 278 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N PHE C 283 " --> pdb=" O GLN C 279 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 Processing helix chain 'C' and resid 321 through 337 removed outlier: 3.531A pdb=" N LEU C 326 " --> pdb=" O GLU C 322 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ASP C 327 " --> pdb=" O GLU C 323 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE C 328 " --> pdb=" O ALA C 324 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG C 334 " --> pdb=" O LYS C 330 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N LYS C 335 " --> pdb=" O ILE C 331 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N MET C 336 " --> pdb=" O HIS C 332 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N ASN C 337 " --> pdb=" O SER C 333 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.660A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LEU C 350 " --> pdb=" O LYS C 346 " (cutoff:3.500A) removed outlier: 3.899A 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: 4.177A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLY C 367 " --> pdb=" O CYS C 363 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N MET C 368 " --> pdb=" O THR C 364 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU C 373 " --> pdb=" O TYR C 369 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ARG C 374 " --> pdb=" O ALA C 370 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 397 removed outlier: 3.687A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLU C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LYS C 389 " --> pdb=" O MET C 385 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLN C 392 " --> pdb=" O ALA C 388 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N LYS C 397 " --> pdb=" O LYS C 393 " (cutoff:3.500A) Processing helix chain 'C' and resid 64 through 69 removed outlier: 5.798A pdb=" N GLN C 67 " --> pdb=" O GLN C 64 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N GLN C 69 " --> pdb=" O LEU C 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 76 removed outlier: 3.651A pdb=" N LYS D 46 " --> pdb=" O SER D 42 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEU D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLU D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS D 62 " --> pdb=" O GLU D 58 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLU D 64 " --> pdb=" O TYR D 60 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N HIS D 74 " --> pdb=" O LYS D 70 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 168 removed outlier: 4.015A pdb=" N ILE D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 5.396A pdb=" N GLY D 168 " --> pdb=" O TYR D 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 163 through 168' Processing helix chain 'D' and resid 170 through 187 removed outlier: 3.745A pdb=" N ARG D 178 " --> pdb=" O LYS D 174 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU D 179 " --> pdb=" O GLN D 175 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA D 180 " --> pdb=" O GLU D 176 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N LEU D 183 " --> pdb=" O GLU D 179 " (cutoff:3.500A) Proline residue: D 184 - end of helix Processing helix chain 'D' and resid 188 through 195 Processing helix chain 'D' and resid 211 through 223 removed outlier: 3.619A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 257 removed outlier: 3.939A pdb=" N VAL D 250 " --> pdb=" O MET D 246 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N PHE D 251 " --> pdb=" O VAL D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.466A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.185A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG D 287 " --> pdb=" O ARG D 283 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASN D 294 " --> pdb=" O LEU D 290 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 4.220A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) removed outlier: 3.909A 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 338 through 351 removed outlier: 4.168A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ILE D 344 " --> pdb=" O GLN D 340 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 366 removed outlier: 5.438A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 390 removed outlier: 4.251A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N SER D 377 " --> pdb=" O ALA D 373 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N MET D 384 " --> pdb=" O GLN D 380 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLU D 389 " --> pdb=" O LEU D 385 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASN D 390 " --> pdb=" O ALA D 386 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 3.977A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU D 400 " --> pdb=" O ALA D 396 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS D 401 " --> pdb=" O LYS D 397 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LYS D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR D 405 " --> pdb=" O LYS D 401 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE D 407 " --> pdb=" O TYR D 403 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 237 removed outlier: 3.548A pdb=" N GLU D 234 " --> pdb=" O VAL D 231 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N PHE D 235 " --> pdb=" O GLY D 232 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N VAL D 236 " --> pdb=" O SER D 233 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLN D 237 " --> pdb=" O GLU D 234 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 231 through 237' Processing helix chain 'E' and resid 5 through 52 removed outlier: 3.658A pdb=" N LEU E 9 " --> pdb=" O ARG E 5 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLN E 10 " --> pdb=" O ASP E 6 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N TYR E 12 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ARG E 13 " --> pdb=" O LEU E 9 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LYS E 15 " --> pdb=" O ASP E 11 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU E 17 " --> pdb=" O ARG E 13 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N GLU E 18 " --> pdb=" O LYS E 14 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASP E 23 " --> pdb=" O HIS E 19 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LYS E 27 " --> pdb=" O ASP E 23 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU E 28 " --> pdb=" O GLY E 24 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN E 45 " --> pdb=" O GLU E 41 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU E 47 " --> pdb=" O SER E 43 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLN E 51 " --> pdb=" O LEU E 47 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N SER E 52 " --> pdb=" O LYS E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 116 through 125 removed outlier: 3.697A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 5.906A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 3.789A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 5.358A 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: 4.288A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 4.187A 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: 3.540A pdb=" N GLN E 160 " --> pdb=" O PRO E 156 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.770A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N VAL E 187 " --> pdb=" O LEU E 183 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N SER E 189 " --> pdb=" O ARG E 185 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 6.989A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N VAL E 204 " --> pdb=" O SER E 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'E' and resid 209 through 226 removed outlier: 3.886A pdb=" N LEU E 214 " --> pdb=" O GLU E 210 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ILE E 215 " --> pdb=" O SER E 211 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE E 219 " --> pdb=" O ILE E 215 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N TYR E 221 " --> pdb=" O GLU E 217 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASP E 224 " --> pdb=" O ASN E 220 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 266 removed outlier: 4.325A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN E 254 " --> pdb=" O ASP E 250 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU E 260 " --> pdb=" O THR E 256 " (cutoff:3.500A) removed outlier: 3.781A 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: 4.051A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 336 removed outlier: 4.051A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 4.080A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ARG E 356 " --> pdb=" O MET E 352 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 380 removed outlier: 4.438A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG E 372 " --> pdb=" O MET E 368 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASP E 376 " --> pdb=" O ARG E 372 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS E 378 " --> pdb=" O VAL E 374 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) Processing helix chain 'E' and resid 235 through 240 removed outlier: 4.555A pdb=" N GLY E 240 " --> pdb=" O ILE E 235 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 235 through 240' Processing helix chain 'F' and resid 25 through 35 removed outlier: 3.740A pdb=" N ILE F 29 " --> pdb=" O GLU F 25 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLU F 32 " --> pdb=" O GLY F 28 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N LYS F 35 " --> pdb=" O GLU F 31 " (cutoff:3.500A) Processing helix chain 'F' and resid 38 through 85 removed outlier: 4.815A pdb=" N ILE F 42 " --> pdb=" O THR F 38 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ARG F 44 " --> pdb=" O GLU F 40 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N THR F 45 " --> pdb=" O ILE F 41 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LEU F 48 " --> pdb=" O ARG F 44 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU F 51 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE F 54 " --> pdb=" O SER F 50 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU F 60 " --> pdb=" O LYS F 56 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL F 62 " --> pdb=" O GLU F 58 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE F 73 " --> pdb=" O MET F 69 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N THR F 85 " --> pdb=" O LYS F 81 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.908A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 141 through 146' Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.680A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.212A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 5.171A 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: 3.680A pdb=" N GLN F 196 " --> pdb=" O ASP F 192 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE F 202 " --> pdb=" O LEU F 198 " (cutoff:3.500A) removed outlier: 3.925A 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: 3.963A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 244 removed outlier: 4.986A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA F 242 " --> pdb=" O ARG F 238 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 3.534A pdb=" N ARG F 269 " --> pdb=" O ALA F 265 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 292 removed outlier: 4.822A pdb=" N ILE F 291 " --> pdb=" O GLU F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 318 removed outlier: 5.757A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG F 308 " --> pdb=" O ARG F 304 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N THR F 309 " --> pdb=" O GLU F 305 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 3.848A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ARG F 344 " --> pdb=" O PRO F 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 339 through 344' Processing helix chain 'F' and resid 358 through 371 removed outlier: 6.134A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA F 363 " --> pdb=" O GLU F 359 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLN F 367 " --> pdb=" O ALA F 363 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 3.613A pdb=" N ARG F 386 " --> pdb=" O GLU F 382 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 4.054A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL F 401 " --> pdb=" O LYS F 397 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU F 402 " --> pdb=" O ALA F 398 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA F 407 " --> pdb=" O ALA F 403 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N LEU F 408 " --> pdb=" O GLY F 404 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.815A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU F 425 " --> pdb=" O MET F 421 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU F 426 " --> pdb=" O GLU F 422 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ALA F 429 " --> pdb=" O LEU F 425 " (cutoff:3.500A) Processing helix chain 'u' and resid 22 through 34 Processing helix chain 'u' and resid 37 through 42 removed outlier: 4.008A pdb=" N GLN u 41 " --> pdb=" O PRO u 37 " (cutoff:3.500A) removed outlier: 5.555A 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: 3.868A pdb=" N TYR u 59 " --> pdb=" O THR u 55 " (cutoff:3.500A) Processing helix chain 'w' and resid 22 through 34 removed outlier: 3.500A pdb=" N VAL w 26 " --> pdb=" O THR w 22 " (cutoff:3.500A) Processing helix chain 'w' and resid 37 through 42 removed outlier: 3.631A pdb=" N GLN w 41 " --> pdb=" O PRO w 37 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N ARG w 42 " --> pdb=" O PRO w 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 37 through 42' Processing helix chain 'w' and resid 55 through 60 removed outlier: 3.760A pdb=" N TYR w 59 " --> pdb=" O THR w 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 35 removed outlier: 3.988A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 4.591A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 5.598A 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: 3.570A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA G 99 " --> pdb=" O ARG G 95 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 129 removed outlier: 3.679A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ALA G 129 " --> pdb=" O TYR G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 3.661A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.662A pdb=" N THR G 194 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N CYS G 201 " --> pdb=" O THR G 197 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N THR G 204 " --> pdb=" O THR G 200 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 3.609A pdb=" N HIS G 238 " --> pdb=" O GLU G 234 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 35 removed outlier: 3.988A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA g 31 " --> pdb=" O TYR g 27 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 4.590A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 5.599A 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: 3.569A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA g 99 " --> pdb=" O ARG g 95 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 129 removed outlier: 3.679A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ALA g 129 " --> pdb=" O TYR g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 3.661A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 3.662A pdb=" N THR g 194 " --> pdb=" O THR g 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N CYS g 201 " --> pdb=" O THR g 197 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N THR g 204 " --> pdb=" O THR g 200 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 3.610A pdb=" N HIS g 238 " --> pdb=" O GLU g 234 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.707A pdb=" N ALA H 27 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 101 removed outlier: 3.726A pdb=" N TYR H 83 " --> pdb=" O MET H 79 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.584A pdb=" N SER H 116 " --> pdb=" O GLN H 112 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN H 123 " --> pdb=" O GLN H 119 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER H 124 " --> pdb=" O GLU H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 removed outlier: 3.785A pdb=" N THR H 172 " --> pdb=" O VAL H 168 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 199 removed outlier: 3.529A pdb=" N HIS H 189 " --> pdb=" O GLU H 185 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLU H 197 " --> pdb=" O LEU H 193 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 222 through 233 removed outlier: 4.781A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.707A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 101 removed outlier: 3.726A pdb=" N TYR h 83 " --> pdb=" O MET h 79 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.584A pdb=" N SER h 116 " --> pdb=" O GLN h 112 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN h 123 " --> pdb=" O GLN h 119 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER h 124 " --> pdb=" O GLU h 120 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 removed outlier: 3.785A pdb=" N THR h 172 " --> pdb=" O VAL h 168 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.529A pdb=" N HIS h 189 " --> pdb=" O GLU h 185 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLU h 197 " --> pdb=" O LEU h 193 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 222 through 233 removed outlier: 4.782A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 7 removed outlier: 3.925A pdb=" N ASP I 6 " --> pdb=" O SER I 2 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N SER I 7 " --> pdb=" O ARG I 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2 through 7' Processing helix chain 'I' and resid 18 through 31 removed outlier: 4.117A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.904A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASN I 88 " --> pdb=" O ASN I 84 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLN I 95 " --> pdb=" O ARG I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.755A pdb=" N VAL I 111 " --> pdb=" O CYS I 107 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA I 113 " --> pdb=" O GLN I 109 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLN I 123 " --> pdb=" O GLN I 119 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.761A pdb=" N GLN I 177 " --> pdb=" O SER I 173 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.247A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS I 199 " --> pdb=" O LYS I 195 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N MET I 201 " --> pdb=" O LEU I 197 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.930A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 207 through 212' Processing helix chain 'I' and resid 229 through 251 removed outlier: 3.739A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N HIS I 240 " --> pdb=" O LEU I 236 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU I 243 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA I 245 " --> pdb=" O GLU I 241 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 7 removed outlier: 3.925A pdb=" N ASP i 6 " --> pdb=" O SER i 2 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N SER i 7 " --> pdb=" O ARG i 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 2 through 7' Processing helix chain 'i' and resid 18 through 31 removed outlier: 4.117A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 3.905A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASN i 88 " --> pdb=" O ASN i 84 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN i 95 " --> pdb=" O ARG i 91 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.755A pdb=" N VAL i 111 " --> pdb=" O CYS i 107 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA i 113 " --> pdb=" O GLN i 109 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLN i 123 " --> pdb=" O GLN i 119 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 179 removed outlier: 3.761A pdb=" N GLN i 177 " --> pdb=" O SER i 173 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.246A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS i 199 " --> pdb=" O LYS i 195 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N MET i 201 " --> pdb=" O LEU i 197 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.930A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 251 removed outlier: 3.738A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU i 236 " --> pdb=" O GLU i 232 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N HIS i 240 " --> pdb=" O LEU i 236 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU i 243 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA i 245 " --> pdb=" O GLU i 241 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 3.873A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS J 28 " --> pdb=" O GLU J 24 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.648A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 60 removed outlier: 4.229A pdb=" N VAL J 59 " --> pdb=" O ASP J 55 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ARG J 60 " --> pdb=" O GLU J 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 55 through 60' Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.614A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN J 85 " --> pdb=" O ARG J 81 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU J 90 " --> pdb=" O ARG J 86 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU J 96 " --> pdb=" O GLN J 92 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 3.525A pdb=" N THR J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N TYR J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N THR J 119 " --> pdb=" O LYS J 115 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLN J 120 " --> pdb=" O GLN J 116 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 4.272A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU J 173 " --> pdb=" O ARG J 169 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LYS J 174 " --> pdb=" O GLU J 170 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASN J 175 " --> pdb=" O PHE J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 183 removed outlier: 4.597A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N GLU J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 177 through 183' Processing helix chain 'J' and resid 184 through 199 removed outlier: 3.868A pdb=" N ILE J 188 " --> pdb=" O ASP J 184 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS J 189 " --> pdb=" O ASP J 185 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU J 197 " --> pdb=" O LYS J 193 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 202 through 207 removed outlier: 7.185A pdb=" N ILE J 206 " --> pdb=" O GLY J 202 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N GLU J 207 " --> pdb=" O GLY J 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 202 through 207' Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.073A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA J 230 " --> pdb=" O GLU J 226 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS J 236 " --> pdb=" O ILE J 232 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU J 240 " --> pdb=" O LYS J 236 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 3.776A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LYS j 28 " --> pdb=" O GLU j 24 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 55 through 60 removed outlier: 5.797A pdb=" N VAL j 59 " --> pdb=" O ASP j 55 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG j 60 " --> pdb=" O GLU j 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 55 through 60' Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.723A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASN j 85 " --> pdb=" O ARG j 81 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL j 89 " --> pdb=" O ASN j 85 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU j 90 " --> pdb=" O ARG j 86 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLN j 92 " --> pdb=" O ARG j 88 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU j 96 " --> pdb=" O GLN j 92 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N THR j 97 " --> pdb=" O SER j 93 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.673A pdb=" N THR j 108 " --> pdb=" O VAL j 104 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TYR j 118 " --> pdb=" O LEU j 114 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 4.278A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE j 171 " --> pdb=" O SER j 167 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU j 173 " --> pdb=" O ARG j 169 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LYS j 174 " --> pdb=" O GLU j 170 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 183 removed outlier: 4.370A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N GLU j 182 " --> pdb=" O ASP j 178 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 177 through 183' Processing helix chain 'j' and resid 184 through 199 removed outlier: 3.686A pdb=" N ALA j 194 " --> pdb=" O LEU j 190 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 202 through 207 removed outlier: 6.795A pdb=" N ILE j 206 " --> pdb=" O GLY j 202 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N GLU j 207 " --> pdb=" O GLY j 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 202 through 207' Processing helix chain 'j' and resid 221 through 240 removed outlier: 4.069A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 35 removed outlier: 4.872A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU K 29 " --> pdb=" O GLU K 25 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N SER K 35 " --> pdb=" O ILE K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 103 removed outlier: 3.551A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 122 removed outlier: 3.517A pdb=" N THR K 113 " --> pdb=" O VAL K 109 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.745A pdb=" N SER K 179 " --> pdb=" O GLU K 175 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER K 180 " --> pdb=" O GLY K 176 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.774A pdb=" N LYS K 196 " --> pdb=" O LYS K 192 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN K 204 " --> pdb=" O ILE K 200 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.247A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N GLU K 216 " --> pdb=" O ALA K 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 211 through 216' Processing helix chain 'K' and resid 231 through 241 removed outlier: 5.145A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N VAL K 237 " --> pdb=" O GLU K 233 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE K 238 " --> pdb=" O LEU K 234 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 35 removed outlier: 4.871A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N SER k 35 " --> pdb=" O ILE k 31 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 103 removed outlier: 3.551A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 122 removed outlier: 3.518A pdb=" N THR k 113 " --> pdb=" O VAL k 109 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.746A pdb=" N SER k 179 " --> pdb=" O GLU k 175 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER k 180 " --> pdb=" O GLY k 176 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 3.774A pdb=" N LYS k 196 " --> pdb=" O LYS k 192 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN k 204 " --> pdb=" O ILE k 200 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.248A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLU k 216 " --> pdb=" O ALA k 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 211 through 216' Processing helix chain 'k' and resid 231 through 241 removed outlier: 5.145A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE k 238 " --> pdb=" O LEU k 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 32 removed outlier: 3.790A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.511A pdb=" N ALA L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN L 90 " --> pdb=" O ASN L 86 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 123 removed outlier: 3.966A pdb=" N SER L 110 " --> pdb=" O SER L 106 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix removed outlier: 3.690A pdb=" N ARG L 122 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N TYR L 123 " --> pdb=" O PRO L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 164 through 180 removed outlier: 4.884A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N TYR L 171 " --> pdb=" O SER L 167 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 200 removed outlier: 3.586A pdb=" N ALA L 194 " --> pdb=" O HIS L 190 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.084A 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: 5.652A 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: 3.790A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.512A pdb=" N ALA l 81 " --> pdb=" O LEU l 77 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN l 90 " --> pdb=" O ASN l 86 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 123 removed outlier: 3.965A pdb=" N SER l 110 " --> pdb=" O SER l 106 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix removed outlier: 3.691A pdb=" N ARG l 122 " --> pdb=" O ILE l 118 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N TYR l 123 " --> pdb=" O PRO l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 180 removed outlier: 4.884A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N TYR l 171 " --> pdb=" O SER l 167 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 200 removed outlier: 3.585A pdb=" N ALA l 194 " --> pdb=" O HIS l 190 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.084A 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: 5.651A 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 34 removed outlier: 3.637A pdb=" N GLU M 24 " --> pdb=" O VAL M 20 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA M 29 " --> pdb=" O TYR M 25 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 3.562A pdb=" N ILE M 90 " --> pdb=" O SER M 86 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER M 96 " --> pdb=" O ARG M 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.840A pdb=" N ASP M 113 " --> pdb=" O LYS M 109 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N TYR M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 180 removed outlier: 3.673A pdb=" N ALA M 172 " --> pdb=" O ALA M 168 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.210A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 201 removed outlier: 5.400A pdb=" N VAL M 190 " --> pdb=" O CYS M 186 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ILE M 197 " --> pdb=" O VAL M 193 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ILE M 199 " --> pdb=" O LYS M 195 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 6.043A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 202 through 207 removed outlier: 3.779A pdb=" N ASP M 206 " --> pdb=" O ASP M 202 " (cutoff:3.500A) removed outlier: 4.542A 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 240 removed outlier: 4.831A pdb=" N LYS M 240 " --> pdb=" O GLU M 236 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.637A pdb=" N GLU m 24 " --> pdb=" O VAL m 20 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA m 29 " --> pdb=" O TYR m 25 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 3.562A pdb=" N ILE m 90 " --> pdb=" O SER m 86 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER m 96 " --> pdb=" O ARG m 92 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 125 removed outlier: 3.840A pdb=" N ASP m 113 " --> pdb=" O LYS m 109 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 180 removed outlier: 3.673A pdb=" N ALA m 172 " --> pdb=" O ALA m 168 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 186 through 201 removed outlier: 5.399A pdb=" N VAL m 190 " --> pdb=" O CYS m 186 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE m 196 " --> pdb=" O GLU m 192 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE m 197 " --> pdb=" O VAL m 193 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE m 199 " --> pdb=" O LYS m 195 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 202 through 207 removed outlier: 3.779A pdb=" N ASP m 206 " --> pdb=" O ASP m 202 " (cutoff:3.500A) removed outlier: 4.541A 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 240 removed outlier: 4.832A pdb=" N LYS m 240 " --> pdb=" O GLU m 236 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 removed outlier: 3.527A pdb=" N ASP N 57 " --> pdb=" O GLN N 53 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA N 58 " --> pdb=" O ALA N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 91 Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.635A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR N 143 " --> pdb=" O VAL N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 removed outlier: 3.508A pdb=" N ALA N 159 " --> pdb=" O PHE N 155 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU N 162 " --> pdb=" O ASN N 158 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA N 163 " --> pdb=" O ALA N 159 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 71 removed outlier: 3.527A pdb=" N ASP n 57 " --> pdb=" O GLN n 53 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA n 58 " --> pdb=" O ALA n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 91 Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.635A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR n 143 " --> pdb=" O VAL n 139 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 removed outlier: 3.509A pdb=" N ALA n 159 " --> pdb=" O PHE n 155 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU n 162 " --> pdb=" O ASN n 158 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA n 163 " --> pdb=" O ALA n 159 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 71 removed outlier: 3.537A pdb=" N ASP O 53 " --> pdb=" O ALA O 49 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU O 58 " --> pdb=" O MET O 54 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER O 60 " --> pdb=" O THR O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.643A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.535A pdb=" N ALA O 136 " --> pdb=" O LEU O 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL O 137 " --> pdb=" O ALA O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.617A pdb=" N ASN O 165 " --> pdb=" O ALA O 161 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP O 166 " --> pdb=" O GLY O 162 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 removed outlier: 3.538A pdb=" N ASP o 53 " --> pdb=" O ALA o 49 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU o 58 " --> pdb=" O MET o 54 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER o 60 " --> pdb=" O THR o 56 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.643A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.535A pdb=" N ALA o 136 " --> pdb=" O LEU o 132 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N VAL o 137 " --> pdb=" O ALA o 133 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.617A pdb=" N ASN o 165 " --> pdb=" O ALA o 161 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASP o 166 " --> pdb=" O GLY o 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 4.138A pdb=" N TYR P 6 " --> pdb=" O SER P 2 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 2 through 8' Processing helix chain 'P' and resid 56 through 79 removed outlier: 3.686A pdb=" N GLN P 61 " --> pdb=" O ALA P 57 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS P 68 " --> pdb=" O ALA P 64 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.549A pdb=" N MET P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER P 89 " --> pdb=" O TYR P 85 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 3.598A pdb=" N MET P 146 " --> pdb=" O CYS P 142 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.509A pdb=" N ASN P 173 " --> pdb=" O GLN P 169 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA P 174 " --> pdb=" O ALA P 170 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.138A pdb=" N TYR p 6 " --> pdb=" O SER p 2 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 2 through 8' Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.687A pdb=" N GLN p 61 " --> pdb=" O ALA p 57 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LYS p 68 " --> pdb=" O ALA p 64 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.549A pdb=" N MET p 88 " --> pdb=" O PRO p 84 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER p 89 " --> pdb=" O TYR p 85 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 3.597A pdb=" N MET p 146 " --> pdb=" O CYS p 142 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.509A pdb=" N ASN p 173 " --> pdb=" O GLN p 169 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA p 174 " --> pdb=" O ALA p 170 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 72 removed outlier: 4.363A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASN Q 63 " --> pdb=" O TYR Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.700A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN Q 87 " --> pdb=" O PHE Q 83 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.492A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.626A pdb=" N GLU Q 158 " --> pdb=" O GLU Q 154 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS Q 169 " --> pdb=" O GLU Q 165 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 50 through 72 removed outlier: 4.363A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ASN q 63 " --> pdb=" O TYR q 59 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 3.699A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ASN q 87 " --> pdb=" O PHE q 83 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.492A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.627A pdb=" N GLU q 158 " --> pdb=" O GLU q 154 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS q 169 " --> pdb=" O GLU q 165 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.504A pdb=" N TRP R 55 " --> pdb=" O ASP R 51 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.816A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.511A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG R 141 " --> pdb=" O GLY R 137 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLY R 142 " --> pdb=" O VAL R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 removed outlier: 3.716A pdb=" N ARG R 166 " --> pdb=" O GLN R 162 " (cutoff:3.500A) Processing helix chain 'R' and resid 191 through 201 removed outlier: 3.970A pdb=" N GLU R 197 " --> pdb=" O ALA R 193 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLY R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.504A pdb=" N TRP r 55 " --> pdb=" O ASP r 51 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.817A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.512A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG r 141 " --> pdb=" O GLY r 137 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLY r 142 " --> pdb=" O VAL r 138 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 removed outlier: 3.716A pdb=" N ARG r 166 " --> pdb=" O GLN r 162 " (cutoff:3.500A) Processing helix chain 'r' and resid 191 through 201 removed outlier: 3.969A pdb=" N GLU r 197 " --> pdb=" O ALA r 193 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLY r 201 " --> pdb=" O GLU r 197 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.581A pdb=" N LYS S 66 " --> pdb=" O LEU S 62 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.867A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 Proline residue: S 147 - end of helix removed outlier: 3.615A pdb=" N ASN S 151 " --> pdb=" O PRO S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.618A pdb=" N ARG S 173 " --> pdb=" O ASP S 169 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU S 184 " --> pdb=" O ILE S 180 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.533A pdb=" N LYS s 66 " --> pdb=" O LEU s 62 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ALA s 70 " --> pdb=" O LYS s 66 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER s 78 " --> pdb=" O MET s 74 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.506A pdb=" N SER s 93 " --> pdb=" O ALA s 89 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 Proline residue: s 147 - end of helix removed outlier: 3.610A pdb=" N ASN s 151 " --> pdb=" O PRO s 147 " (cutoff:3.500A) Processing helix chain 's' and resid 167 through 186 removed outlier: 3.687A pdb=" N ARG s 173 " --> pdb=" O ASP s 169 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER s 181 " --> pdb=" O ASP s 177 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.537A pdb=" N VAL T 71 " --> pdb=" O LEU T 67 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N GLU T 74 " --> pdb=" O MET T 70 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU T 76 " --> pdb=" O ILE T 72 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.723A pdb=" N ARG T 99 " --> pdb=" O ALA T 95 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 157 removed outlier: 4.336A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.865A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LYS T 156 " --> pdb=" O GLU T 152 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 180 removed outlier: 3.511A pdb=" N GLU T 170 " --> pdb=" O ARG T 166 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS T 172 " --> pdb=" O LEU T 168 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASP T 180 " --> pdb=" O LEU T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.797A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.524A 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: 3.537A pdb=" N VAL t 71 " --> pdb=" O LEU t 67 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N GLU t 74 " --> pdb=" O MET t 70 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU t 76 " --> pdb=" O ILE t 72 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.723A pdb=" N ARG t 99 " --> pdb=" O ALA t 95 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 157 removed outlier: 4.335A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.867A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LYS t 156 " --> pdb=" O GLU t 152 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 removed outlier: 3.511A pdb=" N GLU t 170 " --> pdb=" O ARG t 166 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N CYS t 172 " --> pdb=" O LEU t 168 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ASP t 180 " --> pdb=" O LEU t 176 " (cutoff:3.500A) Processing helix chain 't' and resid 209 through 215 removed outlier: 4.797A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.525A 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 899 through 902 removed outlier: 5.618A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'W' and resid 404 through 408 removed outlier: 3.579A pdb=" N ASN W 414 " --> pdb=" O LYS W 405 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASP W 407 " --> pdb=" O ILE W 412 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE W 412 " --> pdb=" O ASP W 407 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'Y' and resid 345 through 349 removed outlier: 4.021A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'Z' and resid 92 through 96 removed outlier: 3.510A pdb=" N VAL Z 38 " --> pdb=" O PHE Z 54 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N PHE Z 54 " --> pdb=" O VAL Z 38 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLU Z 161 " --> pdb=" O VAL Z 9 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'Z' and resid 120 through 125 removed outlier: 4.283A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASP Z 125 " --> pdb=" O PRO Z 134 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'a' and resid 321 through 325 removed outlier: 6.650A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'b' and resid 6 through 10 removed outlier: 4.469A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'b' and resid 107 through 113 removed outlier: 3.726A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ILE b 109 " --> pdb=" O ASN b 137 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE b 140 " --> pdb=" O HIS b 169 " (cutoff:3.500A) removed outlier: 3.819A 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 70 removed outlier: 4.871A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N VAL c 67 " --> pdb=" O GLN c 30 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N SER c 34 " --> pdb=" O VAL c 69 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N GLU c 29 " --> pdb=" O SER c 202 " (cutoff:3.500A) removed outlier: 7.341A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASN c 206 " --> pdb=" O VAL c 31 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N ARG c 208 " --> pdb=" O ILE c 33 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 71 through 74 removed outlier: 3.536A pdb=" N PHE c 73 " --> pdb=" O LEU c 56 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N VAL c 53 " --> pdb=" O SER c 114 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'f' and resid 848 through 852 removed outlier: 4.494A pdb=" N GLN f 848 " --> pdb=" O PRO f 827 " (cutoff:3.500A) removed outlier: 5.656A pdb=" N VAL f 852 " --> pdb=" O ALA f 823 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ALA f 823 " --> pdb=" O VAL f 852 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N THR f 863 " --> pdb=" O GLN f 826 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'A' and resid 96 through 99 removed outlier: 3.525A pdb=" N VAL A 140 " --> pdb=" O THR A 99 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 111 through 114 removed outlier: 3.518A pdb=" N TYR A 111 " --> pdb=" O VAL A 123 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE A 121 " --> pdb=" O ILE A 113 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 235 through 240 removed outlier: 4.004A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N CYS A 270 " --> pdb=" O ASN A 314 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL A 212 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 106 through 113 removed outlier: 4.136A pdb=" N HIS B 154 " --> pdb=" O PRO B 106 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER B 108 " --> pdb=" O LEU B 152 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N SER B 149 " --> pdb=" O LEU B 163 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY B 161 " --> pdb=" O LEU B 151 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 114 through 117 No H-bonds generated for sheet with id= 16 Processing sheet with id= 17, first strand: chain 'B' and resid 245 through 250 removed outlier: 3.541A pdb=" N THR B 246 " --> pdb=" O PRO B 279 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'C' and resid 94 through 98 removed outlier: 6.960A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N VAL C 114 " --> pdb=" O GLY C 74 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'C' and resid 209 through 214 removed outlier: 3.691A pdb=" N THR C 210 " --> pdb=" O PRO C 243 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ASN C 296 " --> pdb=" O GLU C 250 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLY C 190 " --> pdb=" O THR C 295 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG C 313 " --> pdb=" O GLY C 185 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'D' and resid 110 through 115 removed outlier: 4.096A pdb=" N ILE D 115 " --> pdb=" O ASN D 99 " (cutoff:3.500A) removed outlier: 8.194A pdb=" N ASN D 99 " --> pdb=" O ILE D 115 " (cutoff:3.500A) removed outlier: 7.527A pdb=" N THR D 100 " --> pdb=" O ALA D 95 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N ALA D 95 " --> pdb=" O THR D 100 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ILE D 102 " --> pdb=" O LEU D 93 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N VAL D 130 " --> pdb=" O GLY D 90 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'D' and resid 226 through 230 removed outlier: 4.370A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASP D 265 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N VAL D 307 " --> pdb=" O ARG D 200 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'E' and resid 78 through 82 removed outlier: 7.430A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'E' and resid 227 through 233 removed outlier: 6.295A pdb=" N LYS E 168 " --> pdb=" O VAL E 273 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET E 275 " --> pdb=" O LYS E 168 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 130 through 135 removed outlier: 3.720A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLY F 152 " --> pdb=" O LEU F 161 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU F 159 " --> pdb=" O ASN F 154 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'F' and resid 246 through 252 removed outlier: 3.529A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'u' and resid 11 through 17 removed outlier: 4.688A pdb=" N LYS u 11 " --> pdb=" O THR u 7 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N SER u 65 " --> pdb=" O GLN u 2 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU u 69 " --> pdb=" O LYS u 6 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'w' and resid 11 through 17 removed outlier: 4.740A pdb=" N LYS w 11 " --> pdb=" O THR w 7 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N SER w 65 " --> pdb=" O GLN w 2 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.065A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N CYS G 137 " --> pdb=" O THR G 81 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.162A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.066A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N CYS g 137 " --> pdb=" O THR g 81 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.162A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.476A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLY H 73 " --> pdb=" O CYS H 137 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.524A pdb=" N GLU H 49 " --> pdb=" O PRO H 34 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLU H 209 " --> pdb=" O THR H 48 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASN H 207 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.475A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLY h 73 " --> pdb=" O CYS h 137 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N SER h 133 " --> pdb=" O SER h 77 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.524A pdb=" N GLU h 49 " --> pdb=" O PRO h 34 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLU h 209 " --> pdb=" O THR h 48 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ASN h 207 " --> pdb=" O LYS h 50 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 33 through 38 removed outlier: 4.592A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE I 37 " --> pdb=" O LEU I 44 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.565A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 7.487A pdb=" N LEU I 147 " --> pdb=" O GLY I 158 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N GLY I 158 " --> pdb=" O LEU I 147 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N GLN I 149 " --> pdb=" O TYR I 156 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N TYR I 156 " --> pdb=" O GLN I 149 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N ASP I 151 " --> pdb=" O GLY I 154 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'i' and resid 33 through 38 removed outlier: 4.590A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE i 37 " --> pdb=" O LEU i 44 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.566A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 7.487A pdb=" N LEU i 147 " --> pdb=" O GLY i 158 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N GLY i 158 " --> pdb=" O LEU i 147 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N GLN i 149 " --> pdb=" O TYR i 156 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N TYR i 156 " --> pdb=" O GLN i 149 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N ASP i 151 " --> pdb=" O GLY i 154 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.579A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N SER J 130 " --> pdb=" O ALA J 74 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA J 131 " --> pdb=" O THR J 147 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ASP J 148 " --> pdb=" O THR J 152 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N THR J 152 " --> pdb=" O ASP J 148 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'J' and resid 158 through 162 removed outlier: 4.350A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL J 33 " --> pdb=" O GLY J 44 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'j' and resid 62 through 65 removed outlier: 3.515A pdb=" N CYS j 63 " --> pdb=" O MET j 71 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER j 130 " --> pdb=" O ALA j 74 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA j 131 " --> pdb=" O THR j 147 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ASP j 148 " --> pdb=" O THR j 152 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N THR j 152 " --> pdb=" O ASP j 148 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.902A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU j 43 " --> pdb=" O ALA j 209 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 67 through 70 removed outlier: 6.702A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'K' and resid 167 through 171 removed outlier: 5.033A pdb=" N LEU K 217 " --> pdb=" O PHE K 229 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'k' and resid 67 through 70 removed outlier: 6.702A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'k' and resid 167 through 171 removed outlier: 5.033A pdb=" N LEU k 217 " --> pdb=" O PHE k 229 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 63 through 66 removed outlier: 6.557A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N CYS L 148 " --> pdb=" O ASN L 152 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ASN L 152 " --> pdb=" O CYS L 148 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'L' and resid 158 through 162 removed outlier: 4.775A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'l' and resid 63 through 66 removed outlier: 6.557A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N CYS l 148 " --> pdb=" O ASN l 152 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ASN l 152 " --> pdb=" O CYS l 148 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'l' and resid 158 through 162 removed outlier: 4.775A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.782A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'M' and resid 161 through 166 removed outlier: 6.974A pdb=" N TRP M 161 " --> pdb=" O ARG M 40 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG M 40 " --> pdb=" O TRP M 161 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU M 50 " --> pdb=" O THR M 35 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'm' and resid 66 through 69 removed outlier: 3.783A pdb=" N MET m 75 " --> pdb=" O PHE m 67 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'm' and resid 161 through 166 removed outlier: 6.974A pdb=" N TRP m 161 " --> pdb=" O ARG m 40 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG m 40 " --> pdb=" O TRP m 161 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU m 50 " --> pdb=" O THR m 35 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.753A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.703A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.674A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.753A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.702A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.445A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.435A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.446A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.435A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.548A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.469A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.548A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.470A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.723A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.895A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N VAL Q 180 " --> pdb=" O LEU Q 191 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.723A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'q' and resid 129 through 132 removed outlier: 3.895A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N VAL q 180 " --> pdb=" O LEU q 191 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 34 through 37 removed outlier: 3.541A pdb=" N ILE R 37 " --> pdb=" O LEU R 41 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.609A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLY R 183 " --> pdb=" O ARG R 180 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'r' and resid 34 through 37 removed outlier: 3.541A pdb=" N ILE r 37 " --> pdb=" O LEU r 41 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.609A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 49 through 56 removed outlier: 6.795A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'S' and resid 135 through 139 removed outlier: 6.061A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLY S 202 " --> pdb=" O THR S 199 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 's' and resid 49 through 56 removed outlier: 6.880A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 's' and resid 135 through 139 removed outlier: 5.945A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLY s 202 " --> pdb=" O THR s 199 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 42 through 45 removed outlier: 3.567A pdb=" N VAL T 45 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR T 109 " --> pdb=" O SER T 54 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N TYR T 132 " --> pdb=" O TYR T 124 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N VAL T 130 " --> pdb=" O ASP T 126 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.476A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 't' and resid 42 through 45 removed outlier: 3.567A pdb=" N VAL t 45 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR t 109 " --> pdb=" O SER t 54 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR t 132 " --> pdb=" O TYR t 124 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N VAL t 130 " --> pdb=" O ASP t 126 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 't' and resid 136 through 139 removed outlier: 4.476A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) 4568 hydrogen bonds defined for protein. 13638 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: 44.15 Time building geometry restraints manager: 34.63 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: 30057 1.33 - 1.45: 18572 1.45 - 1.57: 57565 1.57 - 1.70: 26 1.70 - 1.82: 1013 Bond restraints: 107233 Sorted by residual: bond pdb=" C4 ATP D 501 " pdb=" C5 ATP D 501 " ideal model delta sigma weight residual 1.388 1.464 -0.076 1.00e-02 1.00e+04 5.73e+01 bond pdb=" C4 ATP E 401 " pdb=" C5 ATP E 401 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.50e+01 bond pdb=" C4 ATP A 501 " pdb=" C5 ATP A 501 " ideal model delta sigma weight residual 1.388 1.461 -0.073 1.00e-02 1.00e+04 5.33e+01 bond pdb=" C4 ATP B 501 " pdb=" C5 ATP B 501 " ideal model delta sigma weight residual 1.388 1.461 -0.073 1.00e-02 1.00e+04 5.29e+01 bond pdb=" C5 ATP A 501 " pdb=" C6 ATP A 501 " ideal model delta sigma weight residual 1.409 1.471 -0.062 1.00e-02 1.00e+04 3.86e+01 ... (remaining 107228 not shown) Histogram of bond angle deviations from ideal: 97.30 - 105.23: 1987 105.23 - 113.16: 57966 113.16 - 121.08: 55542 121.08 - 129.01: 28944 129.01 - 136.94: 587 Bond angle restraints: 145026 Sorted by residual: angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 118.80 21.07 1.00e+00 1.00e+00 4.44e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 119.34 20.53 1.00e+00 1.00e+00 4.22e+02 angle pdb=" PA ATP A 501 " pdb=" O3A ATP A 501 " pdb=" PB ATP A 501 " ideal model delta sigma weight residual 136.83 116.90 19.93 1.00e+00 1.00e+00 3.97e+02 angle pdb=" PA ATP E 401 " pdb=" O3A ATP E 401 " pdb=" PB ATP E 401 " ideal model delta sigma weight residual 136.83 116.94 19.89 1.00e+00 1.00e+00 3.96e+02 angle pdb=" PA ATP B 501 " pdb=" O3A ATP B 501 " pdb=" PB ATP B 501 " ideal model delta sigma weight residual 136.83 117.04 19.79 1.00e+00 1.00e+00 3.92e+02 ... (remaining 145021 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.55: 64666 35.55 - 71.10: 668 71.10 - 106.65: 68 106.65 - 142.20: 2 142.20 - 177.74: 2 Dihedral angle restraints: 65406 sinusoidal: 26148 harmonic: 39258 Sorted by residual: dihedral pdb=" CA LYS D 125 " pdb=" C LYS D 125 " pdb=" N PRO D 126 " pdb=" CA PRO D 126 " ideal model delta harmonic sigma weight residual 180.00 122.11 57.89 0 5.00e+00 4.00e-02 1.34e+02 dihedral pdb=" CA LEU F 86 " pdb=" C LEU F 86 " pdb=" N PRO F 87 " pdb=" CA PRO F 87 " ideal model delta harmonic sigma weight residual 180.00 122.53 57.47 0 5.00e+00 4.00e-02 1.32e+02 dihedral pdb=" CA ASN Z 223 " pdb=" C ASN Z 223 " pdb=" N HIS Z 224 " pdb=" CA HIS Z 224 " ideal model delta harmonic sigma weight residual -180.00 -124.26 -55.74 0 5.00e+00 4.00e-02 1.24e+02 ... (remaining 65403 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.113: 15581 0.113 - 0.226: 861 0.226 - 0.339: 42 0.339 - 0.451: 3 0.451 - 0.564: 2 Chirality restraints: 16489 Sorted by residual: chirality pdb=" CB ILE c 157 " pdb=" CA ILE c 157 " pdb=" CG1 ILE c 157 " pdb=" CG2 ILE c 157 " both_signs ideal model delta sigma weight residual False 2.64 2.08 0.56 2.00e-01 2.50e+01 7.96e+00 chirality pdb=" CG LEU C 25 " pdb=" CB LEU C 25 " pdb=" CD1 LEU C 25 " pdb=" CD2 LEU C 25 " both_signs ideal model delta sigma weight residual False -2.59 -2.04 -0.55 2.00e-01 2.50e+01 7.45e+00 chirality pdb=" CB ILE f 809 " pdb=" CA ILE f 809 " pdb=" CG1 ILE f 809 " pdb=" CG2 ILE f 809 " both_signs ideal model delta sigma weight residual False 2.64 2.25 0.39 2.00e-01 2.50e+01 3.87e+00 ... (remaining 16486 not shown) Planarity restraints: 18754 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS C 90 " -0.098 5.00e-02 4.00e+02 1.49e-01 3.54e+01 pdb=" N PRO C 91 " 0.257 5.00e-02 4.00e+02 pdb=" CA PRO C 91 " -0.083 5.00e-02 4.00e+02 pdb=" CD PRO C 91 " -0.076 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP f 755 " 0.079 5.00e-02 4.00e+02 1.20e-01 2.30e+01 pdb=" N PRO f 756 " -0.207 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 delta sigma weight rms_deltas residual plane pdb=" C THR V 157 " -0.067 5.00e-02 4.00e+02 1.03e-01 1.69e+01 pdb=" N PRO V 158 " 0.178 5.00e-02 4.00e+02 pdb=" CA PRO V 158 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO V 158 " -0.057 5.00e-02 4.00e+02 ... (remaining 18751 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.59: 909 2.59 - 3.17: 85176 3.17 - 3.75: 161000 3.75 - 4.32: 223273 4.32 - 4.90: 358793 Nonbonded interactions: 829151 Sorted by model distance: nonbonded pdb=" O1G ATP B 501 " pdb="MG MG B 502 " model vdw 2.019 2.170 nonbonded pdb=" O2G ATP D 501 " pdb="MG MG D 502 " model vdw 2.062 2.170 nonbonded pdb=" O3G ATP E 401 " pdb="MG MG E 402 " model vdw 2.063 2.170 nonbonded pdb=" O1B ATP B 501 " pdb="MG MG B 502 " model vdw 2.067 2.170 nonbonded pdb=" O1G ATP A 501 " pdb="MG MG A 502 " model vdw 2.084 2.170 ... (remaining 829146 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' and (resid 2 through 52 or (resid 53 and (name N or name CA or name C \ or name O or name CB )) or resid 54 through 168 or (resid 169 through 170 and ( \ name N or name CA or name C or name O or name CB )) or resid 171 through 240)) 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' and (resid 1 through 165 or (resid 166 and (name N or name CA or name \ C or name O or name CB )) or resid 167 through 213)) } ncs_group { reference = chain 'T' selection = chain 't' } ncs_group { reference = chain 'u' selection = chain 'w' } 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: 7.520 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: 0.070 Extract box with map and model: 44.060 Check model and map are aligned: 1.180 Set scattering table: 0.720 Process input model: 265.250 Find NCS groups from input model: 6.240 Set up NCS constraints: 1.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 328.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8063 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.120 107233 Z= 0.421 Angle : 1.054 21.067 145026 Z= 0.581 Chirality : 0.058 0.564 16489 Planarity : 0.007 0.149 18754 Dihedral : 11.652 177.744 40127 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 5.69 Ramachandran Plot: Outliers : 0.25 % Allowed : 8.29 % Favored : 91.46 % Rotamer: Outliers : 0.50 % Allowed : 5.08 % Favored : 94.42 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.69 % Twisted General : 0.27 % 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: -5.07 (0.05), residues: 13418 helix: -4.12 (0.03), residues: 5687 sheet: -1.59 (0.11), residues: 1920 loop : -3.04 (0.07), residues: 5811 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.004 TRP m 215 HIS 0.018 0.002 HIS W 246 PHE 0.039 0.003 PHE d 225 TYR 0.034 0.003 TYR C 148 ARG 0.016 0.001 ARG A 351 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1338 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 1282 time to evaluate : 9.376 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: U 8 ILE cc_start: 0.2280 (pp) cc_final: 0.1229 (mt) REVERT: U 9 ILE cc_start: 0.4040 (OUTLIER) cc_final: 0.3662 (pt) REVERT: U 137 MET cc_start: 0.8196 (tpp) cc_final: 0.7959 (mmp) REVERT: U 185 MET cc_start: 0.4418 (tpt) cc_final: 0.3802 (tpp) REVERT: U 206 MET cc_start: 0.3425 (mmp) cc_final: 0.3175 (mmp) REVERT: U 240 ASP cc_start: 0.6077 (t0) cc_final: 0.5836 (m-30) REVERT: U 333 MET cc_start: 0.7018 (ptp) cc_final: 0.6301 (ppp) REVERT: V 176 MET cc_start: 0.4873 (tpt) cc_final: 0.4590 (mmt) REVERT: V 285 TRP cc_start: 0.6928 (t-100) cc_final: 0.6694 (t-100) REVERT: V 295 ILE cc_start: 0.8470 (mm) cc_final: 0.8141 (pt) REVERT: W 1 MET cc_start: 0.3704 (tpt) cc_final: 0.3416 (tpt) REVERT: W 82 LEU cc_start: 0.7862 (tt) cc_final: 0.7641 (mt) REVERT: W 366 MET cc_start: 0.8121 (mtt) cc_final: 0.7851 (mtp) REVERT: X 130 GLU cc_start: 0.8667 (mm-30) cc_final: 0.8409 (mt-10) REVERT: Z 78 MET cc_start: 0.8872 (ttt) cc_final: 0.8390 (ttt) REVERT: Z 112 MET cc_start: 0.9235 (ptm) cc_final: 0.8530 (tmm) REVERT: Z 190 ARG cc_start: 0.8923 (mmt-90) cc_final: 0.8718 (mmt180) REVERT: a 94 LEU cc_start: 0.8525 (mt) cc_final: 0.8278 (pp) REVERT: c 54 MET cc_start: 0.8169 (ppp) cc_final: 0.7801 (ppp) REVERT: c 57 MET cc_start: 0.8770 (mtp) cc_final: 0.8492 (mtp) REVERT: c 160 PHE cc_start: 0.6733 (m-80) cc_final: 0.4812 (m-80) REVERT: c 226 MET cc_start: 0.8801 (mtp) cc_final: 0.8503 (mtt) REVERT: d 34 ASN cc_start: 0.1825 (t0) cc_final: 0.1065 (m110) REVERT: d 66 LYS cc_start: 0.7853 (ttpp) cc_final: 0.7633 (mmmt) REVERT: d 206 MET cc_start: 0.6951 (ptm) cc_final: 0.6499 (tmm) REVERT: d 234 ASP cc_start: 0.7781 (p0) cc_final: 0.7578 (m-30) REVERT: f 12 GLN cc_start: -0.0240 (tm130) cc_final: -0.0660 (pt0) REVERT: f 41 LYS cc_start: 0.3021 (tmmm) cc_final: 0.2759 (mttm) REVERT: f 267 ARG cc_start: 0.6778 (ppp80) cc_final: 0.6342 (mmp80) REVERT: f 275 MET cc_start: 0.7752 (mmp) cc_final: 0.7493 (mmm) REVERT: f 281 ILE cc_start: 0.7631 (OUTLIER) cc_final: 0.6832 (pp) REVERT: f 363 SER cc_start: 0.4870 (m) cc_final: 0.4642 (p) REVERT: f 423 ASP cc_start: 0.7563 (p0) cc_final: 0.6786 (t0) REVERT: f 677 HIS cc_start: 0.7988 (t-90) cc_final: 0.7647 (t-170) REVERT: f 829 MET cc_start: 0.8353 (tpp) cc_final: 0.7874 (ppp) REVERT: A 280 ILE cc_start: 0.8967 (tp) cc_final: 0.8730 (tp) REVERT: B 181 GLN cc_start: 0.7550 (pp30) cc_final: 0.7342 (pp30) REVERT: B 288 ASP cc_start: 0.7928 (p0) cc_final: 0.7652 (p0) REVERT: F 67 GLN cc_start: 0.8273 (tt0) cc_final: 0.8033 (pp30) REVERT: F 217 ILE cc_start: 0.8087 (OUTLIER) cc_final: 0.7640 (mm) REVERT: u 6 LYS cc_start: 0.8052 (tttt) cc_final: 0.7839 (tppt) REVERT: u 16 GLU cc_start: 0.7757 (tp30) cc_final: 0.7552 (tp30) REVERT: u 17 VAL cc_start: 0.5933 (m) cc_final: 0.4441 (m) REVERT: u 54 ARG cc_start: 0.7391 (mtt-85) cc_final: 0.6892 (mtp180) REVERT: N 9 ASP cc_start: 0.8441 (p0) cc_final: 0.8183 (p0) REVERT: i 25 MET cc_start: 0.8579 (mtm) cc_final: 0.8140 (mtm) REVERT: i 167 ASN cc_start: 0.8992 (m110) cc_final: 0.8753 (m-40) REVERT: i 178 ASP cc_start: 0.8571 (t0) cc_final: 0.7959 (p0) REVERT: k 71 ASP cc_start: 0.9070 (t70) cc_final: 0.8284 (m-30) REVERT: m 93 GLU cc_start: 0.8484 (tm-30) cc_final: 0.7941 (tp30) REVERT: m 136 MET cc_start: 0.8296 (mtp) cc_final: 0.8022 (mtp) REVERT: p 171 MET cc_start: 0.8944 (mmm) cc_final: 0.8645 (mmt) REVERT: r 35 ILE cc_start: 0.8617 (pt) cc_final: 0.8396 (pt) REVERT: r 45 MET cc_start: 0.8214 (ttm) cc_final: 0.7885 (mtp) REVERT: r 67 GLU cc_start: 0.8765 (tt0) cc_final: 0.8553 (tp30) REVERT: r 72 GLU cc_start: 0.8607 (pm20) cc_final: 0.7907 (pm20) outliers start: 56 outliers final: 10 residues processed: 1336 average time/residue: 1.0120 time to fit residues: 2272.8697 Evaluate side-chains 711 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 698 time to evaluate : 9.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 9 ILE Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain f residue 281 ILE Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain q residue 4 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1126 optimal weight: 8.9990 chunk 1011 optimal weight: 7.9990 chunk 561 optimal weight: 8.9990 chunk 345 optimal weight: 4.9990 chunk 682 optimal weight: 2.9990 chunk 540 optimal weight: 6.9990 chunk 1045 optimal weight: 6.9990 chunk 404 optimal weight: 50.0000 chunk 635 optimal weight: 3.9990 chunk 778 optimal weight: 0.9980 chunk 1211 optimal weight: 3.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 25 HIS ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 362 ASN U 377 HIS U 415 HIS U 595 ASN U 697 GLN U 718 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 768 GLN ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 109 ASN ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 168 GLN ** V 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 365 GLN V 401 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 452 ASN ** V 487 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 236 HIS W 399 ASN W 440 ASN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 333 GLN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 363 ASN Z 77 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 196 HIS Z 202 ASN Z 277 ASN a 143 ASN a 193 GLN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 273 GLN ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 79 GLN b 105 HIS c 44 HIS c 128 ASN ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 164 ASN c 166 ASN c 180 ASN c 194 HIS ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN d 15 ASN d 116 HIS ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 63 HIS f 118 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 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 396 ASN f 531 ASN f 565 ASN f 737 ASN f 786 GLN ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 85 GLN A 293 ASN A 304 ASN B 241 ASN B 368 HIS ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 171 HIS C 221 GLN ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 HIS D 110 ASN D 133 HIS ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 83 ASN F 102 ASN ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 369 HIS ** u 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 25 ASN ** w 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 123 GLN G 127 GLN I 53 HIS K 104 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 227 HIS L 4 ASN L 21 GLN ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 72 HIS M 221 ASN N 28 ASN O 66 HIS ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 159 GLN T 2 GLN T 81 HIS g 123 GLN g 127 GLN i 53 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 72 HIS m 221 ASN n 28 ASN n 106 GLN o 66 HIS ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 69 GLN ** t 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 188 GLN Total number of N/Q/H flips: 84 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8090 moved from start: 0.2140 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 107233 Z= 0.234 Angle : 0.729 13.830 145026 Z= 0.381 Chirality : 0.045 0.265 16489 Planarity : 0.006 0.139 18754 Dihedral : 7.615 168.972 14906 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 11.46 Ramachandran Plot: Outliers : 0.13 % Allowed : 7.52 % Favored : 92.35 % Rotamer: Outliers : 1.76 % Allowed : 8.60 % Favored : 89.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.48 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.36 (0.06), residues: 13418 helix: -2.11 (0.06), residues: 5935 sheet: -1.06 (0.11), residues: 1929 loop : -2.69 (0.07), residues: 5554 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP d 61 HIS 0.010 0.001 HIS V 487 PHE 0.017 0.001 PHE D 53 TYR 0.020 0.001 TYR d 82 ARG 0.010 0.001 ARG c 198 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 947 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 749 time to evaluate : 9.321 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 8 ILE cc_start: 0.2418 (pp) cc_final: 0.1429 (mt) REVERT: U 185 MET cc_start: 0.3830 (tpt) cc_final: 0.3490 (tpp) REVERT: U 207 ASN cc_start: 0.7328 (m-40) cc_final: 0.6843 (t0) REVERT: U 240 ASP cc_start: 0.6051 (t0) cc_final: 0.5784 (m-30) REVERT: U 333 MET cc_start: 0.6991 (ptp) cc_final: 0.6284 (ppp) REVERT: U 675 MET cc_start: 0.8728 (mmm) cc_final: 0.8224 (ttm) REVERT: V 176 MET cc_start: 0.5291 (tpt) cc_final: 0.4991 (mmm) REVERT: V 240 LEU cc_start: 0.6122 (OUTLIER) cc_final: 0.5843 (tm) REVERT: V 285 TRP cc_start: 0.7037 (t-100) cc_final: 0.6769 (t-100) REVERT: W 378 MET cc_start: 0.8102 (tpp) cc_final: 0.7885 (tpp) REVERT: X 130 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8341 (mt-10) REVERT: X 313 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.8975 (mm) REVERT: Z 45 LYS cc_start: 0.8860 (ptpp) cc_final: 0.8639 (pttp) REVERT: Z 78 MET cc_start: 0.9127 (ttt) cc_final: 0.8654 (ttm) REVERT: Z 112 MET cc_start: 0.9082 (ptm) cc_final: 0.8624 (tmm) REVERT: Z 191 ILE cc_start: 0.8670 (OUTLIER) cc_final: 0.8442 (tp) REVERT: Z 217 THR cc_start: 0.5939 (OUTLIER) cc_final: 0.5617 (t) REVERT: a 365 MET cc_start: 0.8967 (mmm) cc_final: 0.8718 (mmm) REVERT: c 54 MET cc_start: 0.8411 (ppp) cc_final: 0.7976 (ppp) REVERT: c 57 MET cc_start: 0.8592 (mtp) cc_final: 0.8354 (mtp) REVERT: c 216 MET cc_start: 0.8462 (tmm) cc_final: 0.8246 (tmm) REVERT: c 303 MET cc_start: 0.8819 (ptp) cc_final: 0.8513 (ptm) REVERT: d 1 MET cc_start: 0.1658 (tmm) cc_final: 0.1070 (mmt) REVERT: d 66 LYS cc_start: 0.7894 (ttpp) cc_final: 0.7625 (mmtt) REVERT: d 157 ASN cc_start: 0.8079 (t0) cc_final: 0.7783 (p0) REVERT: d 206 MET cc_start: 0.7061 (ptm) cc_final: 0.6666 (tmm) REVERT: f 12 GLN cc_start: -0.0253 (tm130) cc_final: -0.1003 (tt0) REVERT: f 41 LYS cc_start: 0.2797 (tmmm) cc_final: 0.2537 (mttm) REVERT: f 267 ARG cc_start: 0.6676 (ppp80) cc_final: 0.6210 (mmp80) REVERT: f 270 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7590 (tm) REVERT: f 275 MET cc_start: 0.7640 (mmp) cc_final: 0.7424 (mmm) REVERT: f 390 LEU cc_start: 0.6330 (tp) cc_final: 0.5991 (tt) REVERT: f 423 ASP cc_start: 0.7443 (p0) cc_final: 0.6601 (t0) REVERT: f 512 MET cc_start: 0.6673 (tpt) cc_final: 0.5853 (tpp) REVERT: f 569 LYS cc_start: 0.1772 (OUTLIER) cc_final: 0.1479 (pttm) REVERT: f 637 LYS cc_start: 0.8236 (mttp) cc_final: 0.7420 (ttpt) REVERT: f 646 MET cc_start: 0.7976 (tpp) cc_final: 0.7683 (tpp) REVERT: f 677 HIS cc_start: 0.8105 (t-90) cc_final: 0.7292 (t-170) REVERT: A 280 ILE cc_start: 0.9236 (tp) cc_final: 0.8968 (tp) REVERT: B 181 GLN cc_start: 0.7568 (pp30) cc_final: 0.7327 (pp30) REVERT: C 335 LYS cc_start: 0.8574 (OUTLIER) cc_final: 0.8242 (pmmt) REVERT: F 182 THR cc_start: 0.8533 (OUTLIER) cc_final: 0.8254 (p) REVERT: F 430 LYS cc_start: 0.8749 (OUTLIER) cc_final: 0.8382 (mmtp) REVERT: u 6 LYS cc_start: 0.7983 (tttt) cc_final: 0.7738 (mmmt) REVERT: u 54 ARG cc_start: 0.7373 (mtt-85) cc_final: 0.6870 (mtp180) REVERT: L 100 ASP cc_start: 0.7913 (t0) cc_final: 0.7690 (t0) REVERT: N 9 ASP cc_start: 0.8432 (p0) cc_final: 0.8103 (p0) REVERT: Q 40 GLU cc_start: 0.7125 (pp20) cc_final: 0.6303 (pp20) REVERT: g 83 MET cc_start: 0.8721 (OUTLIER) cc_final: 0.8453 (ptp) REVERT: i 167 ASN cc_start: 0.9014 (m110) cc_final: 0.8758 (m110) REVERT: i 178 ASP cc_start: 0.8533 (t0) cc_final: 0.7859 (p0) REVERT: k 59 MET cc_start: 0.6726 (ttp) cc_final: 0.6417 (mtm) REVERT: k 71 ASP cc_start: 0.9021 (t70) cc_final: 0.8375 (m-30) REVERT: l 176 MET cc_start: 0.8422 (ptm) cc_final: 0.8161 (ptm) REVERT: m 136 MET cc_start: 0.8120 (mtp) cc_final: 0.7854 (mtp) REVERT: n 189 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8203 (tm) REVERT: p 171 MET cc_start: 0.9171 (mmm) cc_final: 0.8867 (mmt) REVERT: q 38 MET cc_start: 0.8988 (mpp) cc_final: 0.8765 (mmm) REVERT: r 72 GLU cc_start: 0.8601 (pm20) cc_final: 0.8065 (pm20) REVERT: t 127 MET cc_start: 0.8903 (ttp) cc_final: 0.8585 (ttm) outliers start: 198 outliers final: 74 residues processed: 915 average time/residue: 0.8897 time to fit residues: 1428.3402 Evaluate side-chains 732 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 647 time to evaluate : 9.311 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 262 SER Chi-restraints excluded: chain U residue 390 LEU Chi-restraints excluded: chain U residue 431 THR Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 55 THR Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 239 THR Chi-restraints excluded: chain V residue 240 LEU Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 335 LEU Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 191 ILE Chi-restraints excluded: chain Z residue 196 HIS Chi-restraints excluded: chain Z residue 204 LYS Chi-restraints excluded: chain Z residue 217 THR Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain d residue 178 ILE Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain f residue 211 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 248 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 259 GLU Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain C residue 81 ASP Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain C residue 371 LEU Chi-restraints excluded: chain D residue 315 ASP Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 430 LYS Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 15 LEU Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 189 TRP Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain J residue 96 LEU Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain S residue 159 GLN Chi-restraints excluded: chain g residue 83 MET Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain k residue 21 LEU Chi-restraints excluded: chain l residue 137 TYR Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 189 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain q residue 82 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 673 optimal weight: 3.9990 chunk 375 optimal weight: 30.0000 chunk 1008 optimal weight: 6.9990 chunk 824 optimal weight: 6.9990 chunk 334 optimal weight: 8.9990 chunk 1213 optimal weight: 9.9990 chunk 1311 optimal weight: 9.9990 chunk 1080 optimal weight: 30.0000 chunk 1203 optimal weight: 7.9990 chunk 413 optimal weight: 6.9990 chunk 973 optimal weight: 8.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 89 ASN U 91 ASN U 145 HIS U 345 ASN U 421 GLN ** U 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 400 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 488 ASN ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 167 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 288 HIS W 356 ASN X 48 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 416 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 254 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 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 301 HIS ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 610 GLN ** f 619 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 425 ASN ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 57 GLN ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 257 ASN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 127 GLN J 92 GLN J 205 ASN ** K 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 147 GLN O 165 ASN P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 159 GLN T 69 GLN T 89 HIS g 127 GLN ** h 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 43 HIS m 170 GLN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 77 HIS o 165 ASN q 32 HIS r 29 GLN t 81 HIS Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.3075 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.088 107233 Z= 0.354 Angle : 0.745 12.422 145026 Z= 0.386 Chirality : 0.046 0.309 16489 Planarity : 0.005 0.132 18754 Dihedral : 7.304 169.798 14895 Min Nonbonded Distance : 1.757 Molprobity Statistics. All-atom Clashscore : 13.64 Ramachandran Plot: Outliers : 0.13 % Allowed : 8.21 % Favored : 91.65 % Rotamer: Outliers : 2.51 % Allowed : 10.03 % Favored : 87.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.27 % Twisted General : 0.19 % 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: -2.38 (0.07), residues: 13418 helix: -1.00 (0.06), residues: 5975 sheet: -0.83 (0.11), residues: 2014 loop : -2.47 (0.08), residues: 5429 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP Y 364 HIS 0.040 0.002 HIS Z 196 PHE 0.030 0.002 PHE B 78 TYR 0.023 0.002 TYR Y 259 ARG 0.016 0.001 ARG X 278 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 955 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 282 poor density : 673 time to evaluate : 9.375 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: U 8 ILE cc_start: 0.2216 (OUTLIER) cc_final: 0.1252 (mt) REVERT: U 9 ILE cc_start: 0.3994 (OUTLIER) cc_final: 0.3621 (pt) REVERT: U 38 ILE cc_start: -0.0674 (OUTLIER) cc_final: -0.0970 (mm) REVERT: U 185 MET cc_start: 0.3810 (tpt) cc_final: 0.3426 (tpp) REVERT: U 207 ASN cc_start: 0.7311 (m-40) cc_final: 0.6742 (t0) REVERT: U 240 ASP cc_start: 0.6172 (t0) cc_final: 0.5914 (m-30) REVERT: U 333 MET cc_start: 0.7001 (ptp) cc_final: 0.6244 (ppp) REVERT: U 376 MET cc_start: 0.4354 (ptp) cc_final: 0.4122 (ptp) REVERT: U 675 MET cc_start: 0.8808 (mmm) cc_final: 0.8290 (ttm) REVERT: U 725 MET cc_start: 0.7597 (mmm) cc_final: 0.7259 (tmm) REVERT: V 176 MET cc_start: 0.5474 (tpt) cc_final: 0.5135 (mmp) REVERT: V 409 MET cc_start: 0.9214 (ptp) cc_final: 0.9013 (ptp) REVERT: V 469 THR cc_start: 0.8983 (OUTLIER) cc_final: 0.8739 (p) REVERT: W 305 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8602 (tp) REVERT: X 313 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.9026 (mm) REVERT: Y 55 GLU cc_start: 0.8488 (OUTLIER) cc_final: 0.7987 (pm20) REVERT: Y 152 MET cc_start: 0.8929 (mpp) cc_final: 0.8469 (mpp) REVERT: Z 78 MET cc_start: 0.9106 (ttt) cc_final: 0.8759 (ttm) REVERT: Z 112 MET cc_start: 0.9070 (ptm) cc_final: 0.8659 (tmm) REVERT: Z 283 ARG cc_start: 0.8011 (ptp-170) cc_final: 0.7492 (ptt-90) REVERT: a 112 ILE cc_start: 0.6909 (OUTLIER) cc_final: 0.6635 (tt) REVERT: a 365 MET cc_start: 0.8958 (mmm) cc_final: 0.8658 (mmm) REVERT: c 54 MET cc_start: 0.8352 (ppp) cc_final: 0.8033 (ppp) REVERT: c 57 MET cc_start: 0.8560 (mtp) cc_final: 0.8281 (mtm) REVERT: c 95 MET cc_start: 0.8648 (tpp) cc_final: 0.8071 (mpp) REVERT: c 98 MET cc_start: 0.9082 (mpp) cc_final: 0.8782 (mpp) REVERT: c 303 MET cc_start: 0.8842 (ptp) cc_final: 0.8575 (ptm) REVERT: d 66 LYS cc_start: 0.7901 (ttpp) cc_final: 0.7508 (mmtt) REVERT: d 122 LEU cc_start: 0.6335 (OUTLIER) cc_final: 0.6088 (pp) REVERT: d 157 ASN cc_start: 0.8142 (t0) cc_final: 0.7866 (p0) REVERT: f 26 GLU cc_start: 0.0933 (OUTLIER) cc_final: 0.0729 (pt0) REVERT: f 267 ARG cc_start: 0.6765 (ppp80) cc_final: 0.6243 (mmp80) REVERT: f 270 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7628 (tm) REVERT: f 423 ASP cc_start: 0.7305 (p0) cc_final: 0.6547 (t0) REVERT: f 637 LYS cc_start: 0.8359 (mttp) cc_final: 0.7721 (ttpt) REVERT: f 677 HIS cc_start: 0.8355 (t-90) cc_final: 0.7605 (t-90) REVERT: f 867 THR cc_start: 0.7086 (OUTLIER) cc_final: 0.6845 (p) REVERT: f 888 LEU cc_start: 0.4710 (OUTLIER) cc_final: 0.4269 (pt) REVERT: A 157 ILE cc_start: 0.8395 (mt) cc_final: 0.8034 (tt) REVERT: A 259 GLU cc_start: 0.8501 (OUTLIER) cc_final: 0.8289 (mp0) REVERT: A 280 ILE cc_start: 0.9325 (tp) cc_final: 0.9051 (tp) REVERT: C 335 LYS cc_start: 0.8724 (OUTLIER) cc_final: 0.8332 (pmmt) REVERT: D 267 ILE cc_start: 0.9066 (OUTLIER) cc_final: 0.8753 (mt) REVERT: E 108 MET cc_start: 0.8027 (OUTLIER) cc_final: 0.7632 (mmp) REVERT: F 67 GLN cc_start: 0.8297 (tt0) cc_final: 0.8070 (pp30) REVERT: u 6 LYS cc_start: 0.7924 (tttt) cc_final: 0.7681 (mmmt) REVERT: u 16 GLU cc_start: 0.7451 (tp30) cc_final: 0.7218 (tp30) REVERT: u 54 ARG cc_start: 0.7365 (mtt-85) cc_final: 0.6827 (mtp180) REVERT: u 69 LEU cc_start: 0.8497 (tp) cc_final: 0.8260 (pp) REVERT: w 1 MET cc_start: 0.4604 (ppp) cc_final: 0.3056 (mmp) REVERT: G 80 MET cc_start: 0.8797 (mmm) cc_final: 0.8127 (mmm) REVERT: H 86 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8803 (pp) REVERT: M 204 VAL cc_start: 0.8787 (t) cc_final: 0.8487 (p) REVERT: N 9 ASP cc_start: 0.8454 (p0) cc_final: 0.8081 (p0) REVERT: R 97 MET cc_start: 0.7803 (ttm) cc_final: 0.7510 (mtp) REVERT: i 178 ASP cc_start: 0.8618 (t0) cc_final: 0.8110 (t0) REVERT: k 59 MET cc_start: 0.6730 (ttp) cc_final: 0.6514 (mtm) REVERT: l 26 MET cc_start: 0.8217 (mmt) cc_final: 0.8014 (mmt) REVERT: l 176 MET cc_start: 0.8397 (ptm) cc_final: 0.8102 (ptm) REVERT: m 93 GLU cc_start: 0.8276 (tm-30) cc_final: 0.7701 (tp30) REVERT: m 136 MET cc_start: 0.8203 (mtp) cc_final: 0.7955 (mtp) REVERT: r 45 MET cc_start: 0.8187 (OUTLIER) cc_final: 0.7982 (mtp) REVERT: t 127 MET cc_start: 0.8981 (ttp) cc_final: 0.8730 (ttm) outliers start: 282 outliers final: 117 residues processed: 902 average time/residue: 0.8835 time to fit residues: 1407.6211 Evaluate side-chains 737 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 601 time to evaluate : 8.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 9 ILE Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 262 SER Chi-restraints excluded: chain U residue 268 LEU Chi-restraints excluded: chain U residue 390 LEU Chi-restraints excluded: chain U residue 431 THR Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 469 THR Chi-restraints excluded: chain W residue 13 ILE Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 140 ILE Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 161 THR Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 191 ILE Chi-restraints excluded: chain Z residue 196 HIS Chi-restraints excluded: chain Z residue 204 LYS Chi-restraints excluded: chain Z residue 217 THR Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 216 LEU Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 51 MET Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain d residue 83 PHE Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 178 ILE Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain f residue 124 ASP Chi-restraints excluded: chain f residue 209 MET Chi-restraints excluded: chain f residue 211 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 248 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 381 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 694 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain f residue 842 VAL Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain f residue 888 LEU Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 259 GLU Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain C residue 51 GLU Chi-restraints excluded: chain C residue 81 ASP Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 248 MET Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain C residue 351 MET Chi-restraints excluded: chain C residue 371 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 267 ILE Chi-restraints excluded: chain D residue 315 ASP Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain E residue 108 MET Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 366 MET Chi-restraints excluded: chain F residue 401 VAL Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 60 ASN Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 202 ASP Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain L residue 137 TYR Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain N residue 22 THR Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain O residue 182 LYS Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain P residue 190 ILE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain i residue 34 CYS Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 220 ASN Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 217 LEU Chi-restraints excluded: chain k residue 156 MET Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 189 LEU Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 47 VAL Chi-restraints excluded: chain r residue 45 MET Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1199 optimal weight: 20.0000 chunk 912 optimal weight: 7.9990 chunk 629 optimal weight: 4.9990 chunk 134 optimal weight: 20.0000 chunk 579 optimal weight: 0.9990 chunk 814 optimal weight: 8.9990 chunk 1217 optimal weight: 6.9990 chunk 1289 optimal weight: 20.0000 chunk 636 optimal weight: 5.9990 chunk 1154 optimal weight: 4.9990 chunk 347 optimal weight: 40.0000 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 260 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 167 GLN W 264 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 381 GLN ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 44 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 196 HIS ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 232 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 254 ASN ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 619 HIS f 737 ASN ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 193 GLN C 36 ASN ** C 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 40 GLN G 238 HIS J 116 GLN ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 31 GLN P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 159 GLN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 214 ASN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.3406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 107233 Z= 0.262 Angle : 0.676 14.170 145026 Z= 0.346 Chirality : 0.044 0.252 16489 Planarity : 0.005 0.117 18754 Dihedral : 7.045 178.931 14894 Min Nonbonded Distance : 1.883 Molprobity Statistics. All-atom Clashscore : 12.79 Ramachandran Plot: Outliers : 0.10 % Allowed : 7.70 % Favored : 92.20 % Rotamer: Outliers : 2.36 % Allowed : 10.97 % Favored : 86.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.27 % 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: -1.89 (0.07), residues: 13418 helix: -0.48 (0.07), residues: 5989 sheet: -0.63 (0.11), residues: 2008 loop : -2.35 (0.08), residues: 5421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP d 61 HIS 0.012 0.001 HIS b 38 PHE 0.022 0.001 PHE f 803 TYR 0.017 0.001 TYR U 682 ARG 0.013 0.000 ARG c 198 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 887 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 621 time to evaluate : 9.363 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: U 8 ILE cc_start: 0.2206 (pp) cc_final: 0.1325 (mt) REVERT: U 38 ILE cc_start: -0.0679 (OUTLIER) cc_final: -0.0942 (mt) REVERT: U 185 MET cc_start: 0.3783 (tpt) cc_final: 0.3435 (tpp) REVERT: U 240 ASP cc_start: 0.6154 (t0) cc_final: 0.5907 (m-30) REVERT: U 325 MET cc_start: 0.2477 (ttm) cc_final: 0.2024 (ttt) REVERT: U 333 MET cc_start: 0.7030 (ptp) cc_final: 0.6144 (ppp) REVERT: U 532 MET cc_start: 0.7574 (OUTLIER) cc_final: 0.7240 (mpp) REVERT: U 675 MET cc_start: 0.8829 (mmm) cc_final: 0.8268 (ttm) REVERT: U 725 MET cc_start: 0.7533 (OUTLIER) cc_final: 0.7255 (tmm) REVERT: V 176 MET cc_start: 0.5584 (tpt) cc_final: 0.5247 (mmp) REVERT: V 409 MET cc_start: 0.9206 (ptp) cc_final: 0.8992 (ptp) REVERT: V 469 THR cc_start: 0.8973 (OUTLIER) cc_final: 0.8716 (p) REVERT: W 305 LEU cc_start: 0.8994 (OUTLIER) cc_final: 0.8697 (tp) REVERT: W 319 THR cc_start: 0.9107 (OUTLIER) cc_final: 0.8302 (p) REVERT: X 313 LEU cc_start: 0.9298 (OUTLIER) cc_final: 0.9045 (mm) REVERT: Y 55 GLU cc_start: 0.8501 (OUTLIER) cc_final: 0.7992 (pm20) REVERT: Y 152 MET cc_start: 0.8918 (mpp) cc_final: 0.8443 (mpp) REVERT: Z 78 MET cc_start: 0.9107 (ttt) cc_final: 0.8714 (ttm) REVERT: Z 112 MET cc_start: 0.9042 (ptm) cc_final: 0.8675 (tmm) REVERT: Z 217 THR cc_start: 0.6265 (OUTLIER) cc_final: 0.6060 (t) REVERT: a 112 ILE cc_start: 0.7005 (OUTLIER) cc_final: 0.6753 (tt) REVERT: a 365 MET cc_start: 0.8967 (mmm) cc_final: 0.8654 (mmm) REVERT: c 54 MET cc_start: 0.8304 (ppp) cc_final: 0.7995 (ppp) REVERT: c 57 MET cc_start: 0.8534 (mtp) cc_final: 0.8231 (mtm) REVERT: c 95 MET cc_start: 0.8754 (tpp) cc_final: 0.8179 (mpp) REVERT: c 216 MET cc_start: 0.8657 (tmm) cc_final: 0.8382 (tmm) REVERT: c 226 MET cc_start: 0.8556 (mtt) cc_final: 0.8223 (mtt) REVERT: c 303 MET cc_start: 0.8820 (ptp) cc_final: 0.8602 (ptm) REVERT: d 1 MET cc_start: 0.2212 (tmm) cc_final: 0.1702 (mmt) REVERT: d 66 LYS cc_start: 0.7736 (ttpp) cc_final: 0.7512 (mmtm) REVERT: d 75 MET cc_start: 0.3580 (OUTLIER) cc_final: 0.3196 (mmm) REVERT: d 122 LEU cc_start: 0.6272 (OUTLIER) cc_final: 0.6016 (pp) REVERT: d 157 ASN cc_start: 0.8217 (t0) cc_final: 0.7938 (p0) REVERT: e 67 MET cc_start: 0.8002 (tpt) cc_final: 0.7587 (mmp) REVERT: f 267 ARG cc_start: 0.6745 (ppp80) cc_final: 0.6196 (mmp80) REVERT: f 270 LEU cc_start: 0.8012 (OUTLIER) cc_final: 0.7769 (tm) REVERT: f 294 MET cc_start: 0.2745 (tpp) cc_final: 0.1719 (mmt) REVERT: f 423 ASP cc_start: 0.7278 (p0) cc_final: 0.6581 (t0) REVERT: f 637 LYS cc_start: 0.8376 (mttp) cc_final: 0.7833 (ttpt) REVERT: f 677 HIS cc_start: 0.8359 (t-90) cc_final: 0.7693 (t70) REVERT: f 778 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9044 (tp) REVERT: A 157 ILE cc_start: 0.8359 (mt) cc_final: 0.8000 (tt) REVERT: A 280 ILE cc_start: 0.9306 (tp) cc_final: 0.9071 (tp) REVERT: B 193 GLN cc_start: 0.8518 (OUTLIER) cc_final: 0.8269 (mp10) REVERT: B 319 PHE cc_start: 0.8141 (OUTLIER) cc_final: 0.7480 (p90) REVERT: C 335 LYS cc_start: 0.8680 (OUTLIER) cc_final: 0.8315 (pmmt) REVERT: D 267 ILE cc_start: 0.9064 (OUTLIER) cc_final: 0.8811 (tp) REVERT: D 410 ASP cc_start: 0.7418 (OUTLIER) cc_final: 0.6700 (p0) REVERT: E 87 LEU cc_start: 0.8229 (OUTLIER) cc_final: 0.7836 (tp) REVERT: F 67 GLN cc_start: 0.8284 (tt0) cc_final: 0.8030 (pp30) REVERT: F 251 LEU cc_start: 0.8694 (OUTLIER) cc_final: 0.8357 (tt) REVERT: u 2 GLN cc_start: 0.6851 (mm-40) cc_final: 0.6607 (mm-40) REVERT: u 6 LYS cc_start: 0.7851 (tttt) cc_final: 0.7621 (tppt) REVERT: u 16 GLU cc_start: 0.7412 (tp30) cc_final: 0.7208 (tp30) REVERT: u 54 ARG cc_start: 0.7415 (mtt-85) cc_final: 0.6841 (mtp-110) REVERT: H 86 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8721 (pp) REVERT: M 204 VAL cc_start: 0.8835 (t) cc_final: 0.8531 (p) REVERT: N 9 ASP cc_start: 0.8451 (p0) cc_final: 0.8057 (p0) REVERT: i 178 ASP cc_start: 0.8564 (t0) cc_final: 0.8100 (t0) REVERT: k 59 MET cc_start: 0.6847 (ttp) cc_final: 0.6630 (mtm) REVERT: l 26 MET cc_start: 0.8222 (mmt) cc_final: 0.8016 (mmt) REVERT: l 176 MET cc_start: 0.8413 (ptm) cc_final: 0.8160 (ptm) REVERT: m 136 MET cc_start: 0.8167 (mtp) cc_final: 0.7952 (mtp) REVERT: q 38 MET cc_start: 0.9079 (mpp) cc_final: 0.8721 (mmt) REVERT: r 45 MET cc_start: 0.8212 (OUTLIER) cc_final: 0.7998 (mtp) REVERT: s 31 GLU cc_start: 0.8073 (pp20) cc_final: 0.7861 (pp20) REVERT: t 127 MET cc_start: 0.8929 (ttp) cc_final: 0.8706 (ttm) outliers start: 266 outliers final: 136 residues processed: 844 average time/residue: 0.8449 time to fit residues: 1265.0858 Evaluate side-chains 744 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 585 time to evaluate : 9.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 262 SER Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 390 LEU Chi-restraints excluded: chain U residue 431 THR Chi-restraints excluded: chain U residue 532 MET Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 725 MET Chi-restraints excluded: chain U residue 797 MET Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 469 THR Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 319 THR Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 299 LEU Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 361 VAL Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 161 THR Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 191 ILE Chi-restraints excluded: chain Z residue 196 HIS Chi-restraints excluded: chain Z residue 217 THR Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 75 MET Chi-restraints excluded: chain d residue 83 PHE Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 178 ILE Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 99 LEU Chi-restraints excluded: chain f residue 124 ASP Chi-restraints excluded: chain f residue 211 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 248 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 281 ILE Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 510 SER 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 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain f residue 842 VAL Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 223 THR Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 117 ASP Chi-restraints excluded: chain B residue 141 LYS Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 193 GLN Chi-restraints excluded: chain B residue 233 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 372 MET Chi-restraints excluded: chain C residue 81 ASP Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain C residue 351 MET Chi-restraints excluded: chain C residue 371 LEU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 143 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 267 ILE Chi-restraints excluded: chain D residue 315 ASP Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 102 MET Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 151 LEU Chi-restraints excluded: chain E residue 207 TYR Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain F residue 175 MET Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 366 MET Chi-restraints excluded: chain F residue 401 VAL Chi-restraints excluded: chain F residue 435 LEU Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 209 ASP 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 I residue 21 VAL Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain O residue 182 LYS Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 31 GLN Chi-restraints excluded: chain P residue 190 ILE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain i residue 34 CYS Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 217 LEU Chi-restraints excluded: chain k residue 156 MET Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain n residue 189 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain r residue 45 MET Chi-restraints excluded: chain r residue 72 GLU Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1073 optimal weight: 4.9990 chunk 731 optimal weight: 3.9990 chunk 18 optimal weight: 7.9990 chunk 960 optimal weight: 10.0000 chunk 532 optimal weight: 3.9990 chunk 1100 optimal weight: 6.9990 chunk 891 optimal weight: 1.9990 chunk 1 optimal weight: 4.9990 chunk 658 optimal weight: 9.9990 chunk 1157 optimal weight: 9.9990 chunk 325 optimal weight: 3.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 ASN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 77 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 196 HIS ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 232 GLN c 241 ASN ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 387 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.3669 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 107233 Z= 0.225 Angle : 0.649 11.834 145026 Z= 0.331 Chirality : 0.044 0.457 16489 Planarity : 0.005 0.124 18754 Dihedral : 6.801 171.945 14894 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 12.48 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.83 % Favored : 92.09 % Rotamer: Outliers : 2.23 % Allowed : 12.03 % Favored : 85.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.27 % 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: -1.58 (0.07), residues: 13418 helix: -0.16 (0.07), residues: 6001 sheet: -0.45 (0.11), residues: 1984 loop : -2.28 (0.08), residues: 5433 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP d 61 HIS 0.016 0.001 HIS Z 196 PHE 0.015 0.001 PHE B 78 TYR 0.018 0.001 TYR c 207 ARG 0.017 0.000 ARG u 74 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 869 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 618 time to evaluate : 9.457 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: U 8 ILE cc_start: 0.2203 (OUTLIER) cc_final: 0.1247 (mt) REVERT: U 9 ILE cc_start: 0.4030 (OUTLIER) cc_final: 0.3664 (pt) REVERT: U 38 ILE cc_start: -0.0590 (OUTLIER) cc_final: -0.0891 (mm) REVERT: U 185 MET cc_start: 0.3682 (tpt) cc_final: 0.3368 (tpp) REVERT: U 240 ASP cc_start: 0.6113 (t0) cc_final: 0.5894 (m-30) REVERT: U 333 MET cc_start: 0.7132 (ptp) cc_final: 0.6202 (ppp) REVERT: U 376 MET cc_start: 0.4348 (ptp) cc_final: 0.4105 (ptp) REVERT: U 532 MET cc_start: 0.7532 (OUTLIER) cc_final: 0.7294 (mpp) REVERT: U 675 MET cc_start: 0.8864 (mmm) cc_final: 0.8300 (ttm) REVERT: U 725 MET cc_start: 0.7559 (mmm) cc_final: 0.7301 (tmm) REVERT: U 757 MET cc_start: 0.7952 (mmm) cc_final: 0.7491 (tpt) REVERT: V 176 MET cc_start: 0.5936 (tpt) cc_final: 0.5588 (mmp) REVERT: V 409 MET cc_start: 0.9217 (ptp) cc_final: 0.8980 (ptp) REVERT: V 469 THR cc_start: 0.8961 (OUTLIER) cc_final: 0.8700 (p) REVERT: W 305 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8734 (tp) REVERT: Y 55 GLU cc_start: 0.8515 (OUTLIER) cc_final: 0.8000 (pm20) REVERT: Y 152 MET cc_start: 0.8916 (mpp) cc_final: 0.8437 (mpp) REVERT: Z 112 MET cc_start: 0.9041 (ptm) cc_final: 0.8681 (tmm) REVERT: Z 217 THR cc_start: 0.6333 (OUTLIER) cc_final: 0.6127 (t) REVERT: a 151 VAL cc_start: 0.6843 (OUTLIER) cc_final: 0.6573 (m) REVERT: a 365 MET cc_start: 0.8942 (mmm) cc_final: 0.8690 (mmm) REVERT: b 1 MET cc_start: 0.5187 (ptp) cc_final: 0.4055 (pmm) REVERT: c 54 MET cc_start: 0.8154 (ppp) cc_final: 0.7951 (ppp) REVERT: c 57 MET cc_start: 0.8467 (mtp) cc_final: 0.8185 (mtm) REVERT: c 216 MET cc_start: 0.8618 (tmm) cc_final: 0.8334 (tmm) REVERT: c 303 MET cc_start: 0.8806 (ptp) cc_final: 0.8598 (ptm) REVERT: d 1 MET cc_start: 0.2141 (tmm) cc_final: 0.1736 (mmt) REVERT: d 61 TRP cc_start: 0.8119 (p90) cc_final: 0.7886 (p-90) REVERT: d 66 LYS cc_start: 0.7659 (ttpp) cc_final: 0.7438 (mmtm) REVERT: d 75 MET cc_start: 0.3610 (OUTLIER) cc_final: 0.3227 (mmm) REVERT: d 122 LEU cc_start: 0.6268 (OUTLIER) cc_final: 0.6003 (pp) REVERT: d 157 ASN cc_start: 0.8234 (t0) cc_final: 0.7928 (p0) REVERT: e 67 MET cc_start: 0.8061 (tpt) cc_final: 0.7665 (mmp) REVERT: f 26 GLU cc_start: 0.0958 (OUTLIER) cc_final: 0.0750 (pt0) REVERT: f 209 MET cc_start: 0.5836 (mtp) cc_final: 0.5359 (ttm) REVERT: f 267 ARG cc_start: 0.6782 (ppp80) cc_final: 0.6121 (mmp80) REVERT: f 270 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7574 (tp) REVERT: f 294 MET cc_start: 0.2941 (tpp) cc_final: 0.1939 (mmt) REVERT: f 512 MET cc_start: 0.6546 (mmm) cc_final: 0.5873 (tpp) REVERT: f 637 LYS cc_start: 0.8417 (mttp) cc_final: 0.7798 (ttpt) REVERT: f 677 HIS cc_start: 0.8422 (t-90) cc_final: 0.7656 (t70) REVERT: A 157 ILE cc_start: 0.8333 (mt) cc_final: 0.7988 (tt) REVERT: A 280 ILE cc_start: 0.9286 (tp) cc_final: 0.9064 (tp) REVERT: B 48 LYS cc_start: 0.4046 (OUTLIER) cc_final: 0.3712 (tptt) REVERT: B 319 PHE cc_start: 0.8154 (OUTLIER) cc_final: 0.7492 (p90) REVERT: C 81 ASP cc_start: 0.7072 (OUTLIER) cc_final: 0.6739 (p0) REVERT: C 335 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.8305 (pmmt) REVERT: D 267 ILE cc_start: 0.9069 (OUTLIER) cc_final: 0.8810 (tp) REVERT: D 410 ASP cc_start: 0.7275 (OUTLIER) cc_final: 0.6497 (p0) REVERT: E 87 LEU cc_start: 0.8219 (OUTLIER) cc_final: 0.7805 (tp) REVERT: E 171 LEU cc_start: 0.9298 (OUTLIER) cc_final: 0.9069 (pt) REVERT: u 16 GLU cc_start: 0.7363 (tp30) cc_final: 0.7141 (tp30) REVERT: u 54 ARG cc_start: 0.7368 (mtt-85) cc_final: 0.6654 (mtp180) REVERT: M 204 VAL cc_start: 0.8880 (t) cc_final: 0.8572 (p) REVERT: N 9 ASP cc_start: 0.8462 (p0) cc_final: 0.8033 (p0) REVERT: i 174 MET cc_start: 0.8542 (tmm) cc_final: 0.8317 (tmm) REVERT: i 178 ASP cc_start: 0.8536 (t0) cc_final: 0.8070 (t0) REVERT: j 220 LEU cc_start: 0.5261 (OUTLIER) cc_final: 0.5005 (pp) REVERT: l 46 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8732 (pp) REVERT: m 136 MET cc_start: 0.8154 (mtp) cc_final: 0.7891 (mtp) REVERT: q 38 MET cc_start: 0.9080 (mpp) cc_final: 0.8731 (mmt) REVERT: r 45 MET cc_start: 0.8213 (OUTLIER) cc_final: 0.7999 (mtp) REVERT: r 67 GLU cc_start: 0.8670 (tp30) cc_final: 0.8350 (tp30) REVERT: s 31 GLU cc_start: 0.8074 (pp20) cc_final: 0.7756 (pp20) outliers start: 251 outliers final: 151 residues processed: 819 average time/residue: 0.8556 time to fit residues: 1246.9760 Evaluate side-chains 762 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 175 poor density : 587 time to evaluate : 9.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 9 ILE Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 262 SER Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 532 MET Chi-restraints excluded: chain U residue 586 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 797 MET Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 240 LEU Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 345 ARG Chi-restraints excluded: chain V residue 469 THR Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 140 ILE Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 299 LEU Chi-restraints excluded: chain X residue 361 VAL Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 129 ASP Chi-restraints excluded: chain Y residue 161 THR Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 191 ILE Chi-restraints excluded: chain Z residue 217 THR Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain d residue 75 MET Chi-restraints excluded: chain d residue 83 PHE Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 178 ILE Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 124 ASP Chi-restraints excluded: chain f residue 211 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 248 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 281 ILE Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 510 SER 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 704 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain f residue 842 VAL Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 223 THR Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 117 ASP Chi-restraints excluded: chain B residue 141 LYS Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 193 GLN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 81 ASP Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 248 MET Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain C residue 351 MET Chi-restraints excluded: chain C residue 371 LEU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 143 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 267 ILE Chi-restraints excluded: chain D residue 308 ILE Chi-restraints excluded: chain D residue 315 ASP Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 102 MET Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 151 LEU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 207 TYR Chi-restraints excluded: chain E residue 218 MET Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 175 MET Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 366 MET Chi-restraints excluded: chain F residue 401 VAL Chi-restraints excluded: chain u residue 5 VAL Chi-restraints excluded: chain u residue 60 ASN Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 33 ASN Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 126 THR Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 28 ILE Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 228 MET Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 31 GLN Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain P residue 190 ILE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain i residue 34 CYS Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 220 ASN Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 217 LEU Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain k residue 156 MET Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain r residue 45 MET Chi-restraints excluded: chain r residue 194 ASP Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 103 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 433 optimal weight: 30.0000 chunk 1161 optimal weight: 20.0000 chunk 254 optimal weight: 5.9990 chunk 757 optimal weight: 2.9990 chunk 318 optimal weight: 20.0000 chunk 1290 optimal weight: 5.9990 chunk 1071 optimal weight: 6.9990 chunk 597 optimal weight: 10.0000 chunk 107 optimal weight: 40.0000 chunk 426 optimal weight: 30.0000 chunk 677 optimal weight: 1.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 412 HIS ** U 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 168 GLN V 177 ASN ** V 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 99 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 322 HIS ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 178 ASN ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** 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 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 371 ASN ** f 387 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 82 GLN ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 31 GLN P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 21 GLN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.3976 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 107233 Z= 0.264 Angle : 0.664 14.602 145026 Z= 0.338 Chirality : 0.044 0.286 16489 Planarity : 0.005 0.124 18754 Dihedral : 6.694 164.729 14894 Min Nonbonded Distance : 1.867 Molprobity Statistics. All-atom Clashscore : 13.26 Ramachandran Plot: Outliers : 0.07 % Allowed : 8.04 % Favored : 91.88 % Rotamer: Outliers : 2.47 % Allowed : 12.67 % Favored : 84.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.27 % 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: -1.39 (0.07), residues: 13418 helix: 0.04 (0.07), residues: 6039 sheet: -0.37 (0.11), residues: 1990 loop : -2.25 (0.08), residues: 5389 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP d 61 HIS 0.008 0.001 HIS Z 174 PHE 0.018 0.001 PHE f 833 TYR 0.016 0.001 TYR U 682 ARG 0.007 0.000 ARG c 208 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 881 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 603 time to evaluate : 9.169 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: U 8 ILE cc_start: 0.2195 (OUTLIER) cc_final: 0.1256 (mt) REVERT: U 9 ILE cc_start: 0.4001 (OUTLIER) cc_final: 0.3662 (pt) REVERT: U 38 ILE cc_start: -0.0405 (OUTLIER) cc_final: -0.0627 (mm) REVERT: U 185 MET cc_start: 0.3620 (tpt) cc_final: 0.3117 (tpp) REVERT: U 240 ASP cc_start: 0.6126 (t0) cc_final: 0.5907 (m-30) REVERT: U 325 MET cc_start: 0.2112 (ttm) cc_final: 0.1808 (ttt) REVERT: U 333 MET cc_start: 0.7281 (ptp) cc_final: 0.7012 (pmm) REVERT: U 675 MET cc_start: 0.8900 (mmm) cc_final: 0.8684 (mmm) REVERT: U 725 MET cc_start: 0.7477 (OUTLIER) cc_final: 0.7274 (tmm) REVERT: U 757 MET cc_start: 0.7945 (mmm) cc_final: 0.7497 (tpt) REVERT: V 176 MET cc_start: 0.6115 (tpt) cc_final: 0.5768 (mmp) REVERT: V 409 MET cc_start: 0.9238 (ptp) cc_final: 0.8726 (ptp) REVERT: V 469 THR cc_start: 0.8966 (OUTLIER) cc_final: 0.8702 (p) REVERT: W 305 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8704 (tp) REVERT: X 313 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.9015 (mt) REVERT: Y 55 GLU cc_start: 0.8541 (OUTLIER) cc_final: 0.7975 (pm20) REVERT: Y 152 MET cc_start: 0.8919 (mpp) cc_final: 0.8486 (mpp) REVERT: Z 112 MET cc_start: 0.9059 (ptm) cc_final: 0.8710 (tmm) REVERT: Z 217 THR cc_start: 0.6405 (OUTLIER) cc_final: 0.6120 (t) REVERT: a 151 VAL cc_start: 0.6908 (OUTLIER) cc_final: 0.6644 (m) REVERT: a 365 MET cc_start: 0.8928 (mmm) cc_final: 0.8676 (mmm) REVERT: b 1 MET cc_start: 0.5156 (ptp) cc_final: 0.3854 (pmm) REVERT: c 54 MET cc_start: 0.8241 (ppp) cc_final: 0.8000 (ppp) REVERT: c 57 MET cc_start: 0.8465 (mtp) cc_final: 0.8125 (mtp) REVERT: c 168 MET cc_start: 0.5115 (mmt) cc_final: 0.4897 (ptm) REVERT: c 303 MET cc_start: 0.8818 (ptp) cc_final: 0.8612 (ptm) REVERT: d 1 MET cc_start: 0.2335 (tmm) cc_final: 0.1975 (mmt) REVERT: d 75 MET cc_start: 0.3548 (OUTLIER) cc_final: 0.3137 (mmm) REVERT: d 122 LEU cc_start: 0.6405 (OUTLIER) cc_final: 0.6161 (pp) REVERT: d 157 ASN cc_start: 0.8204 (t0) cc_final: 0.7923 (p0) REVERT: e 1 MET cc_start: 0.4926 (mmm) cc_final: 0.4595 (pmm) REVERT: e 67 MET cc_start: 0.8103 (tpt) cc_final: 0.7678 (mmp) REVERT: f 26 GLU cc_start: 0.1068 (OUTLIER) cc_final: 0.0858 (pt0) REVERT: f 267 ARG cc_start: 0.6778 (ppp80) cc_final: 0.6103 (mmp80) REVERT: f 270 LEU cc_start: 0.8142 (OUTLIER) cc_final: 0.7545 (tt) REVERT: f 637 LYS cc_start: 0.8474 (mttp) cc_final: 0.7862 (ttpt) REVERT: f 677 HIS cc_start: 0.8438 (t-90) cc_final: 0.7656 (t70) REVERT: f 715 HIS cc_start: 0.8269 (OUTLIER) cc_final: 0.7738 (t70) REVERT: A 157 ILE cc_start: 0.8335 (OUTLIER) cc_final: 0.8031 (tt) REVERT: B 48 LYS cc_start: 0.4073 (OUTLIER) cc_final: 0.3647 (tptt) REVERT: B 49 LEU cc_start: 0.4307 (OUTLIER) cc_final: 0.4010 (tm) REVERT: B 277 HIS cc_start: 0.7762 (OUTLIER) cc_final: 0.7342 (m90) REVERT: B 319 PHE cc_start: 0.8253 (OUTLIER) cc_final: 0.7714 (p90) REVERT: C 81 ASP cc_start: 0.7239 (OUTLIER) cc_final: 0.6908 (p0) REVERT: D 267 ILE cc_start: 0.9085 (OUTLIER) cc_final: 0.8833 (tp) REVERT: E 87 LEU cc_start: 0.8183 (OUTLIER) cc_final: 0.7755 (tp) REVERT: E 171 LEU cc_start: 0.9325 (OUTLIER) cc_final: 0.9086 (pt) REVERT: F 251 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8362 (tt) REVERT: u 24 GLU cc_start: 0.7881 (pp20) cc_final: 0.7585 (pt0) REVERT: u 54 ARG cc_start: 0.7417 (mtt-85) cc_final: 0.6723 (mtp180) REVERT: H 121 TYR cc_start: 0.8657 (OUTLIER) cc_final: 0.8252 (t80) REVERT: N 9 ASP cc_start: 0.8470 (p0) cc_final: 0.8061 (p0) REVERT: h 203 MET cc_start: 0.8757 (ttm) cc_final: 0.8506 (ttp) REVERT: i 178 ASP cc_start: 0.8536 (t0) cc_final: 0.8069 (t0) REVERT: j 220 LEU cc_start: 0.5178 (OUTLIER) cc_final: 0.4855 (pp) REVERT: l 46 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8719 (pp) REVERT: m 136 MET cc_start: 0.8127 (mtp) cc_final: 0.7867 (mtp) REVERT: q 38 MET cc_start: 0.9080 (mpp) cc_final: 0.8726 (mmt) REVERT: r 45 MET cc_start: 0.8249 (OUTLIER) cc_final: 0.8036 (mtp) REVERT: r 67 GLU cc_start: 0.8701 (tp30) cc_final: 0.8361 (tp30) REVERT: s 31 GLU cc_start: 0.8091 (pp20) cc_final: 0.7630 (pp20) outliers start: 278 outliers final: 172 residues processed: 834 average time/residue: 0.8452 time to fit residues: 1252.9689 Evaluate side-chains 780 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 579 time to evaluate : 9.312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 9 ILE Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 262 SER Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 431 THR Chi-restraints excluded: chain U residue 520 MET Chi-restraints excluded: chain U residue 539 THR Chi-restraints excluded: chain U residue 586 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 725 MET Chi-restraints excluded: chain U residue 797 MET Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 240 LEU Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 469 THR Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain W residue 140 ILE Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 200 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 299 LEU Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 361 VAL Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 129 ASP Chi-restraints excluded: chain Y residue 161 THR Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 347 ILE Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 191 ILE Chi-restraints excluded: chain Z residue 217 THR Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 33 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 75 MET Chi-restraints excluded: chain d residue 83 PHE Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 178 ILE Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 124 ASP Chi-restraints excluded: chain f residue 211 ILE Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 248 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 281 ILE Chi-restraints excluded: chain f residue 331 LEU Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 510 SER 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 704 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain f residue 842 VAL Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 223 THR Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 426 THR Chi-restraints excluded: chain B residue 48 LYS Chi-restraints excluded: chain B residue 49 LEU Chi-restraints excluded: chain B residue 56 THR Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 117 ASP Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 136 LEU Chi-restraints excluded: chain B residue 141 LYS Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 233 THR Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 37 ASP Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 81 ASP Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 248 MET Chi-restraints excluded: chain C residue 371 LEU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 143 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 267 ILE Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 315 ASP Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 102 MET Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 151 LEU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 207 TYR Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 283 ASP Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 159 LEU Chi-restraints excluded: chain F residue 175 MET Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 366 MET Chi-restraints excluded: chain F residue 401 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 33 ASN Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 126 THR Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 121 TYR Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 28 ILE Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 228 MET Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain O residue 182 LYS Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 149 MET Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain P residue 190 ILE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain g residue 202 LEU Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain i residue 34 CYS Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 220 ASN Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 76 LEU Chi-restraints excluded: chain j residue 217 LEU Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain k residue 156 MET Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain r residue 45 MET Chi-restraints excluded: chain r residue 194 ASP Chi-restraints excluded: chain t residue 20 VAL Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 103 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1244 optimal weight: 0.0010 chunk 145 optimal weight: 0.0000 chunk 735 optimal weight: 3.9990 chunk 942 optimal weight: 8.9990 chunk 730 optimal weight: 0.8980 chunk 1086 optimal weight: 10.0000 chunk 720 optimal weight: 0.4980 chunk 1285 optimal weight: 9.9990 chunk 804 optimal weight: 0.9980 chunk 783 optimal weight: 9.9990 chunk 593 optimal weight: 5.9990 overall best weight: 0.4790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 99 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 116 HIS ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 387 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 475 ASN ** f 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 85 GLN ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 280 ASN ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN t 188 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8114 moved from start: 0.4116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.062 107233 Z= 0.145 Angle : 0.625 16.043 145026 Z= 0.313 Chirality : 0.043 0.299 16489 Planarity : 0.004 0.124 18754 Dihedral : 6.342 154.946 14893 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 11.59 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.02 % Favored : 92.91 % Rotamer: Outliers : 1.74 % Allowed : 13.70 % Favored : 84.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.05 % Twisted General : 0.11 % 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: 13418 helix: 0.30 (0.07), residues: 6038 sheet: -0.19 (0.12), residues: 2000 loop : -2.12 (0.08), residues: 5380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.001 TRP d 61 HIS 0.008 0.001 HIS Z 174 PHE 0.020 0.001 PHE i 60 TYR 0.019 0.001 TYR c 207 ARG 0.020 0.000 ARG c 208 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 855 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 659 time to evaluate : 9.386 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: U 8 ILE cc_start: 0.2165 (OUTLIER) cc_final: 0.1262 (mt) REVERT: U 9 ILE cc_start: 0.4017 (OUTLIER) cc_final: 0.3695 (pt) REVERT: U 38 ILE cc_start: -0.0403 (OUTLIER) cc_final: -0.0633 (mm) REVERT: U 188 MET cc_start: 0.1943 (OUTLIER) cc_final: 0.1307 (tmm) REVERT: U 206 MET cc_start: 0.3863 (mmm) cc_final: 0.2535 (mmm) REVERT: U 240 ASP cc_start: 0.6095 (t0) cc_final: 0.5894 (m-30) REVERT: U 325 MET cc_start: 0.2005 (ttm) cc_final: 0.1708 (ttt) REVERT: U 333 MET cc_start: 0.7145 (ptp) cc_final: 0.6917 (pmm) REVERT: U 376 MET cc_start: 0.4213 (ptp) cc_final: 0.3995 (ptp) REVERT: U 725 MET cc_start: 0.7493 (OUTLIER) cc_final: 0.7284 (tmm) REVERT: V 176 MET cc_start: 0.6248 (tpt) cc_final: 0.5885 (mmp) REVERT: V 409 MET cc_start: 0.9184 (ptp) cc_final: 0.8960 (ptp) REVERT: V 469 THR cc_start: 0.8956 (OUTLIER) cc_final: 0.8666 (p) REVERT: W 305 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8775 (tp) REVERT: X 313 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.9013 (mt) REVERT: Y 55 GLU cc_start: 0.8586 (OUTLIER) cc_final: 0.7985 (pm20) REVERT: Y 152 MET cc_start: 0.8930 (mpp) cc_final: 0.8425 (mpp) REVERT: Z 112 MET cc_start: 0.8958 (ptm) cc_final: 0.8748 (tmm) REVERT: Z 217 THR cc_start: 0.6245 (OUTLIER) cc_final: 0.5983 (t) REVERT: a 151 VAL cc_start: 0.6822 (OUTLIER) cc_final: 0.6548 (m) REVERT: a 365 MET cc_start: 0.8939 (mmm) cc_final: 0.8669 (mmm) REVERT: b 1 MET cc_start: 0.5022 (ptp) cc_final: 0.3792 (pmm) REVERT: c 57 MET cc_start: 0.8452 (mtp) cc_final: 0.8196 (mtm) REVERT: c 133 PHE cc_start: 0.8470 (m-80) cc_final: 0.8212 (m-80) REVERT: c 231 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8730 (mt) REVERT: d 1 MET cc_start: 0.2378 (tmm) cc_final: 0.2066 (mmt) REVERT: d 75 MET cc_start: 0.3567 (OUTLIER) cc_final: 0.3163 (mmm) REVERT: d 105 PHE cc_start: 0.8964 (t80) cc_final: 0.8718 (t80) REVERT: d 106 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8448 (mp) REVERT: d 157 ASN cc_start: 0.8245 (t0) cc_final: 0.7996 (p0) REVERT: e 1 MET cc_start: 0.4910 (mmm) cc_final: 0.4573 (pmm) REVERT: e 67 MET cc_start: 0.8058 (tpt) cc_final: 0.7671 (mmp) REVERT: f 41 LYS cc_start: 0.2822 (OUTLIER) cc_final: 0.2410 (mttm) REVERT: f 267 ARG cc_start: 0.6607 (ppp80) cc_final: 0.5906 (mmp80) REVERT: f 270 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7449 (tt) REVERT: f 294 MET cc_start: 0.2218 (tpp) cc_final: 0.0711 (mmt) REVERT: f 336 GLU cc_start: 0.6963 (mm-30) cc_final: 0.5375 (tt0) REVERT: f 512 MET cc_start: 0.6417 (mmm) cc_final: 0.5860 (tpp) REVERT: f 569 LYS cc_start: 0.1855 (OUTLIER) cc_final: 0.0383 (pttt) REVERT: f 637 LYS cc_start: 0.8448 (mttp) cc_final: 0.7985 (ttpt) REVERT: f 677 HIS cc_start: 0.8292 (t-90) cc_final: 0.7660 (t-170) REVERT: f 715 HIS cc_start: 0.8277 (OUTLIER) cc_final: 0.7900 (t70) REVERT: f 740 ARG cc_start: 0.8089 (ttt-90) cc_final: 0.7302 (ttp80) REVERT: A 157 ILE cc_start: 0.8228 (OUTLIER) cc_final: 0.7863 (tt) REVERT: B 319 PHE cc_start: 0.8023 (OUTLIER) cc_final: 0.7330 (p90) REVERT: D 51 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8629 (pp) REVERT: E 87 LEU cc_start: 0.8177 (OUTLIER) cc_final: 0.7790 (tp) REVERT: F 251 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8258 (tt) REVERT: u 24 GLU cc_start: 0.7998 (pp20) cc_final: 0.7704 (pt0) REVERT: u 54 ARG cc_start: 0.7454 (mtt-85) cc_final: 0.6749 (mtp180) REVERT: M 40 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.7837 (ptp90) REVERT: N 9 ASP cc_start: 0.8413 (p0) cc_final: 0.7934 (p0) REVERT: N 173 VAL cc_start: 0.8642 (OUTLIER) cc_final: 0.8422 (m) REVERT: P 131 MET cc_start: 0.7927 (mmt) cc_final: 0.7411 (mmt) REVERT: h 203 MET cc_start: 0.8733 (ttm) cc_final: 0.8489 (ttp) REVERT: i 178 ASP cc_start: 0.8515 (t0) cc_final: 0.8056 (t0) REVERT: j 220 LEU cc_start: 0.5151 (OUTLIER) cc_final: 0.4813 (pp) REVERT: l 46 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8656 (pp) REVERT: l 180 MET cc_start: 0.8645 (mmm) cc_final: 0.8333 (mmt) REVERT: m 136 MET cc_start: 0.7988 (mtp) cc_final: 0.7780 (mtp) REVERT: p 158 MET cc_start: 0.8574 (mtp) cc_final: 0.8021 (mtp) REVERT: q 38 MET cc_start: 0.9055 (mpp) cc_final: 0.8794 (mmt) REVERT: r 45 MET cc_start: 0.8166 (OUTLIER) cc_final: 0.7951 (mtp) REVERT: r 67 GLU cc_start: 0.8731 (tp30) cc_final: 0.8405 (tp30) REVERT: s 31 GLU cc_start: 0.8041 (pp20) cc_final: 0.7646 (pp20) outliers start: 196 outliers final: 106 residues processed: 828 average time/residue: 0.8754 time to fit residues: 1276.5896 Evaluate side-chains 728 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 594 time to evaluate : 9.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 9 ILE Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 586 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 725 MET Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 240 LEU Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 345 ARG Chi-restraints excluded: chain V residue 469 THR Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 140 ILE Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 161 THR Chi-restraints excluded: chain Y residue 186 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 347 ILE Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 204 LYS Chi-restraints excluded: chain Z residue 217 THR Chi-restraints excluded: chain Z residue 220 LEU Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 272 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain c residue 231 LEU Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 75 MET Chi-restraints excluded: chain d residue 83 PHE Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 106 LEU Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 41 LYS Chi-restraints excluded: chain f residue 124 ASP Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 281 ILE Chi-restraints excluded: chain f residue 381 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 704 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain f residue 842 VAL Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 372 LEU Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 117 ASP Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 141 LYS Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 233 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 37 ASP Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 102 MET Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain F residue 118 LYS Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 401 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 28 ILE Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 210 VAL Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain P residue 190 ILE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain g residue 202 LEU Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 217 LEU Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain k residue 111 SER Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain r residue 45 MET Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 103 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 795 optimal weight: 6.9990 chunk 513 optimal weight: 2.9990 chunk 767 optimal weight: 0.9990 chunk 387 optimal weight: 20.0000 chunk 252 optimal weight: 9.9990 chunk 249 optimal weight: 6.9990 chunk 817 optimal weight: 0.0000 chunk 875 optimal weight: 9.9990 chunk 635 optimal weight: 9.9990 chunk 119 optimal weight: 5.9990 chunk 1010 optimal weight: 7.9990 overall best weight: 3.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 527 GLN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** 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 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 371 ASN ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 130 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 188 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.4268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 107233 Z= 0.211 Angle : 0.644 13.733 145026 Z= 0.324 Chirality : 0.043 0.325 16489 Planarity : 0.004 0.123 18754 Dihedral : 6.314 152.714 14893 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 12.51 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.39 % Favored : 92.54 % Rotamer: Outliers : 1.72 % Allowed : 14.15 % Favored : 84.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.05 % Twisted General : 0.09 % 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: -0.97 (0.07), residues: 13418 helix: 0.43 (0.07), residues: 6040 sheet: -0.16 (0.12), residues: 2013 loop : -2.09 (0.08), residues: 5365 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP f 398 HIS 0.008 0.001 HIS Z 174 PHE 0.021 0.001 PHE i 60 TYR 0.020 0.001 TYR c 207 ARG 0.013 0.000 ARG n 89 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 800 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 606 time to evaluate : 9.530 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: U 8 ILE cc_start: 0.2076 (OUTLIER) cc_final: 0.1146 (mt) REVERT: U 9 ILE cc_start: 0.4024 (OUTLIER) cc_final: 0.3699 (pt) REVERT: U 38 ILE cc_start: -0.0299 (OUTLIER) cc_final: -0.0537 (mm) REVERT: U 188 MET cc_start: 0.2077 (OUTLIER) cc_final: 0.1267 (tmm) REVERT: U 206 MET cc_start: 0.3832 (mmm) cc_final: 0.2524 (mmm) REVERT: U 240 ASP cc_start: 0.6077 (t0) cc_final: 0.5871 (m-30) REVERT: U 325 MET cc_start: 0.1990 (ttm) cc_final: 0.1657 (ttt) REVERT: U 333 MET cc_start: 0.7266 (ptp) cc_final: 0.6985 (pmm) REVERT: U 376 MET cc_start: 0.4382 (ptp) cc_final: 0.4162 (ptp) REVERT: U 757 MET cc_start: 0.7878 (mmm) cc_final: 0.7477 (tpt) REVERT: V 176 MET cc_start: 0.6316 (tpt) cc_final: 0.6000 (mmp) REVERT: V 409 MET cc_start: 0.9187 (ptp) cc_final: 0.8952 (ptp) REVERT: V 469 THR cc_start: 0.8939 (OUTLIER) cc_final: 0.8659 (p) REVERT: V 494 MET cc_start: 0.7228 (mmm) cc_final: 0.6913 (mmt) REVERT: W 89 LEU cc_start: 0.3539 (OUTLIER) cc_final: 0.3331 (mt) REVERT: W 305 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8708 (tp) REVERT: X 313 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.9024 (mt) REVERT: X 368 MET cc_start: 0.7850 (mmm) cc_final: 0.7646 (mmm) REVERT: Y 55 GLU cc_start: 0.8615 (OUTLIER) cc_final: 0.8023 (pm20) REVERT: Y 152 MET cc_start: 0.8891 (mpp) cc_final: 0.8422 (mpp) REVERT: Z 112 MET cc_start: 0.9013 (ptm) cc_final: 0.8767 (tmm) REVERT: Z 114 ARG cc_start: 0.8884 (OUTLIER) cc_final: 0.8673 (ptt90) REVERT: a 151 VAL cc_start: 0.6849 (OUTLIER) cc_final: 0.6586 (m) REVERT: a 365 MET cc_start: 0.8925 (mmm) cc_final: 0.8641 (mmm) REVERT: b 1 MET cc_start: 0.5099 (ptp) cc_final: 0.3824 (pmm) REVERT: c 57 MET cc_start: 0.8482 (mtp) cc_final: 0.8213 (mtm) REVERT: c 61 PHE cc_start: 0.7671 (OUTLIER) cc_final: 0.6984 (m-80) REVERT: d 1 MET cc_start: 0.2452 (tmm) cc_final: 0.2174 (mmt) REVERT: d 43 LEU cc_start: 0.7232 (tt) cc_final: 0.7007 (mt) REVERT: d 75 MET cc_start: 0.3463 (OUTLIER) cc_final: 0.3048 (mmm) REVERT: d 105 PHE cc_start: 0.9021 (t80) cc_final: 0.8653 (t80) REVERT: e 1 MET cc_start: 0.4882 (mmm) cc_final: 0.4618 (pmm) REVERT: e 67 MET cc_start: 0.8071 (tpt) cc_final: 0.7665 (mmp) REVERT: f 41 LYS cc_start: 0.2800 (OUTLIER) cc_final: 0.2334 (mttm) REVERT: f 267 ARG cc_start: 0.6604 (ppp80) cc_final: 0.5893 (mmp80) REVERT: f 270 LEU cc_start: 0.8145 (OUTLIER) cc_final: 0.7489 (tt) REVERT: f 294 MET cc_start: 0.2538 (tpp) cc_final: 0.0672 (ppp) REVERT: f 336 GLU cc_start: 0.6967 (mm-30) cc_final: 0.5371 (tt0) REVERT: f 512 MET cc_start: 0.6463 (mmm) cc_final: 0.5926 (tpp) REVERT: f 569 LYS cc_start: 0.1876 (OUTLIER) cc_final: 0.0428 (pttt) REVERT: f 677 HIS cc_start: 0.8334 (t-90) cc_final: 0.8081 (t-170) REVERT: f 715 HIS cc_start: 0.8340 (OUTLIER) cc_final: 0.7918 (t70) REVERT: f 740 ARG cc_start: 0.8147 (ttt-90) cc_final: 0.7348 (ttp80) REVERT: f 741 LEU cc_start: 0.5159 (tp) cc_final: 0.4248 (tp) REVERT: A 157 ILE cc_start: 0.8212 (OUTLIER) cc_final: 0.7869 (tt) REVERT: B 319 PHE cc_start: 0.8152 (OUTLIER) cc_final: 0.7494 (p90) REVERT: C 336 MET cc_start: 0.7846 (mtp) cc_final: 0.7453 (mtt) REVERT: D 51 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8623 (pp) REVERT: D 410 ASP cc_start: 0.7177 (OUTLIER) cc_final: 0.6472 (p0) REVERT: E 87 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.7812 (tp) REVERT: F 251 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8343 (tt) REVERT: u 24 GLU cc_start: 0.7909 (pp20) cc_final: 0.7619 (pt0) REVERT: H 121 TYR cc_start: 0.8583 (OUTLIER) cc_final: 0.8070 (t80) REVERT: M 40 ARG cc_start: 0.8509 (OUTLIER) cc_final: 0.7865 (ptp90) REVERT: N 9 ASP cc_start: 0.8431 (p0) cc_final: 0.7953 (p0) REVERT: N 173 VAL cc_start: 0.8715 (OUTLIER) cc_final: 0.8503 (m) REVERT: T 73 ASP cc_start: 0.8527 (p0) cc_final: 0.8322 (p0) REVERT: i 178 ASP cc_start: 0.8557 (t0) cc_final: 0.8112 (t0) REVERT: j 220 LEU cc_start: 0.5085 (OUTLIER) cc_final: 0.4735 (pp) REVERT: l 46 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8677 (pp) REVERT: m 136 MET cc_start: 0.8025 (mtp) cc_final: 0.7809 (mtp) REVERT: p 158 MET cc_start: 0.8582 (mtp) cc_final: 0.8086 (mtp) REVERT: q 38 MET cc_start: 0.9055 (mpp) cc_final: 0.8749 (mmt) REVERT: r 45 MET cc_start: 0.8295 (OUTLIER) cc_final: 0.8073 (mtp) REVERT: r 67 GLU cc_start: 0.8763 (tp30) cc_final: 0.8418 (tp30) REVERT: s 31 GLU cc_start: 0.8077 (pp20) cc_final: 0.7675 (pp20) outliers start: 194 outliers final: 131 residues processed: 763 average time/residue: 0.8858 time to fit residues: 1196.3502 Evaluate side-chains 753 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 160 poor density : 593 time to evaluate : 9.420 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 9 ILE Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 539 THR Chi-restraints excluded: chain U residue 586 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 240 LEU Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 345 ARG Chi-restraints excluded: chain V residue 469 THR Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 140 ILE Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 161 THR Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 347 ILE Chi-restraints excluded: chain Z residue 17 LEU Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 204 LYS Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain c residue 42 LEU Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 75 MET Chi-restraints excluded: chain d residue 83 PHE Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 178 ILE Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 41 LYS Chi-restraints excluded: chain f residue 124 ASP Chi-restraints excluded: chain f residue 129 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 248 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 281 ILE Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 500 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 704 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain f residue 842 VAL Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain B residue 117 ASP Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 136 LEU Chi-restraints excluded: chain B residue 141 LYS Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 233 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 37 ASP Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 248 MET Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 207 TYR Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain F residue 118 LYS Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 175 MET Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 401 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 70 LYS Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 121 TYR Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 28 ILE Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 190 HIS Chi-restraints excluded: chain L residue 210 VAL Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 120 MET Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain P residue 149 MET Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain P residue 190 ILE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain g residue 202 LEU Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 76 LEU Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 217 LEU Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain k residue 111 SER Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain r residue 45 MET Chi-restraints excluded: chain t residue 103 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 1169 optimal weight: 9.9990 chunk 1231 optimal weight: 20.0000 chunk 1123 optimal weight: 30.0000 chunk 1198 optimal weight: 3.9990 chunk 721 optimal weight: 50.0000 chunk 521 optimal weight: 0.5980 chunk 940 optimal weight: 8.9990 chunk 367 optimal weight: 20.0000 chunk 1082 optimal weight: 5.9990 chunk 1133 optimal weight: 5.9990 chunk 1193 optimal weight: 5.9990 overall best weight: 4.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 711 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 329 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 99 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 334 ASN ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** 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 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 47 GLN ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 32 GLN C 36 ASN ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 98 ASN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8178 moved from start: 0.4441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 107233 Z= 0.251 Angle : 0.669 15.743 145026 Z= 0.337 Chirality : 0.044 0.277 16489 Planarity : 0.004 0.123 18754 Dihedral : 6.397 151.513 14893 Min Nonbonded Distance : 1.887 Molprobity Statistics. All-atom Clashscore : 13.34 Ramachandran Plot: Outliers : 0.07 % Allowed : 7.69 % Favored : 92.24 % Rotamer: Outliers : 1.90 % Allowed : 14.19 % Favored : 83.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.05 % Twisted General : 0.11 % 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: -0.94 (0.07), residues: 13418 helix: 0.45 (0.07), residues: 6039 sheet: -0.17 (0.11), residues: 2027 loop : -2.07 (0.08), residues: 5352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.084 0.002 TRP d 61 HIS 0.008 0.001 HIS a 152 PHE 0.020 0.001 PHE i 60 TYR 0.018 0.001 TYR U 682 ARG 0.014 0.000 ARG n 89 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 822 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 608 time to evaluate : 9.668 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: U 8 ILE cc_start: 0.2050 (OUTLIER) cc_final: 0.1111 (mt) REVERT: U 9 ILE cc_start: 0.4054 (OUTLIER) cc_final: 0.3725 (pt) REVERT: U 38 ILE cc_start: -0.0236 (OUTLIER) cc_final: -0.0477 (mm) REVERT: U 188 MET cc_start: 0.2033 (OUTLIER) cc_final: 0.1132 (tmm) REVERT: U 333 MET cc_start: 0.7319 (ptp) cc_final: 0.6983 (pmm) REVERT: U 725 MET cc_start: 0.7352 (tmm) cc_final: 0.7088 (tmm) REVERT: U 757 MET cc_start: 0.7856 (mmm) cc_final: 0.7444 (tpt) REVERT: U 786 THR cc_start: 0.4543 (OUTLIER) cc_final: 0.4294 (t) REVERT: V 176 MET cc_start: 0.6393 (tpt) cc_final: 0.6119 (mmp) REVERT: V 409 MET cc_start: 0.9198 (ptp) cc_final: 0.8944 (ptp) REVERT: V 469 THR cc_start: 0.8934 (OUTLIER) cc_final: 0.8648 (p) REVERT: V 494 MET cc_start: 0.7398 (mmm) cc_final: 0.7124 (mmt) REVERT: X 313 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.9030 (mt) REVERT: X 342 PHE cc_start: 0.7689 (p90) cc_final: 0.7478 (p90) REVERT: Y 55 GLU cc_start: 0.8635 (OUTLIER) cc_final: 0.8019 (pm20) REVERT: Y 152 MET cc_start: 0.8911 (mpp) cc_final: 0.8498 (mpp) REVERT: Z 78 MET cc_start: 0.9205 (ttp) cc_final: 0.8963 (ttp) REVERT: Z 112 MET cc_start: 0.9043 (ptm) cc_final: 0.8766 (tmm) REVERT: Z 114 ARG cc_start: 0.8880 (OUTLIER) cc_final: 0.8667 (ptt90) REVERT: a 151 VAL cc_start: 0.6814 (OUTLIER) cc_final: 0.6540 (m) REVERT: a 365 MET cc_start: 0.8949 (mmm) cc_final: 0.8567 (mmm) REVERT: b 1 MET cc_start: 0.5040 (ptp) cc_final: 0.3676 (pmm) REVERT: c 57 MET cc_start: 0.8496 (mtp) cc_final: 0.8238 (mtm) REVERT: c 61 PHE cc_start: 0.7662 (OUTLIER) cc_final: 0.7019 (m-80) REVERT: c 104 ARG cc_start: 0.7188 (mpp80) cc_final: 0.6984 (mpp80) REVERT: d 43 LEU cc_start: 0.7155 (tt) cc_final: 0.6919 (mt) REVERT: d 75 MET cc_start: 0.3507 (OUTLIER) cc_final: 0.3109 (mmm) REVERT: d 105 PHE cc_start: 0.9036 (t80) cc_final: 0.8638 (t80) REVERT: d 255 MET cc_start: 0.7249 (ptt) cc_final: 0.6930 (ppp) REVERT: e 1 MET cc_start: 0.4892 (mmm) cc_final: 0.4657 (pmm) REVERT: e 67 MET cc_start: 0.8091 (tpt) cc_final: 0.7702 (mmp) REVERT: f 41 LYS cc_start: 0.2666 (OUTLIER) cc_final: 0.2214 (mttm) REVERT: f 53 GLN cc_start: 0.1381 (mp10) cc_final: 0.1128 (mp10) REVERT: f 267 ARG cc_start: 0.6629 (ppp80) cc_final: 0.5899 (mmp80) REVERT: f 270 LEU cc_start: 0.8185 (OUTLIER) cc_final: 0.7560 (tt) REVERT: f 294 MET cc_start: 0.2482 (tpp) cc_final: 0.0962 (mmt) REVERT: f 336 GLU cc_start: 0.6952 (mm-30) cc_final: 0.5295 (tt0) REVERT: f 512 MET cc_start: 0.6474 (mmm) cc_final: 0.6034 (tpp) REVERT: f 569 LYS cc_start: 0.1990 (OUTLIER) cc_final: 0.0494 (pttt) REVERT: f 677 HIS cc_start: 0.8331 (t-90) cc_final: 0.8103 (t-170) REVERT: f 715 HIS cc_start: 0.8401 (OUTLIER) cc_final: 0.7998 (t70) REVERT: A 138 MET cc_start: 0.7546 (ptm) cc_final: 0.7299 (ptt) REVERT: A 157 ILE cc_start: 0.8136 (OUTLIER) cc_final: 0.7802 (tt) REVERT: B 277 HIS cc_start: 0.7752 (OUTLIER) cc_final: 0.7470 (m90) REVERT: B 319 PHE cc_start: 0.8220 (OUTLIER) cc_final: 0.7684 (p90) REVERT: C 336 MET cc_start: 0.7852 (mtp) cc_final: 0.7466 (mtt) REVERT: D 51 LEU cc_start: 0.8917 (OUTLIER) cc_final: 0.8625 (pp) REVERT: D 410 ASP cc_start: 0.7192 (OUTLIER) cc_final: 0.6476 (p0) REVERT: E 87 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.7799 (tp) REVERT: E 171 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9078 (pt) REVERT: F 251 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8333 (tt) REVERT: u 24 GLU cc_start: 0.7874 (pp20) cc_final: 0.7536 (pt0) REVERT: u 63 ARG cc_start: 0.7766 (ttm-80) cc_final: 0.7463 (ttm-80) REVERT: H 121 TYR cc_start: 0.8649 (OUTLIER) cc_final: 0.8169 (t80) REVERT: M 40 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.7526 (ptp90) REVERT: N 9 ASP cc_start: 0.8441 (p0) cc_final: 0.8000 (p0) REVERT: N 173 VAL cc_start: 0.8718 (OUTLIER) cc_final: 0.8507 (m) REVERT: h 203 MET cc_start: 0.8581 (ttm) cc_final: 0.8341 (ttm) REVERT: i 178 ASP cc_start: 0.8585 (t0) cc_final: 0.8116 (t0) REVERT: j 220 LEU cc_start: 0.4994 (OUTLIER) cc_final: 0.4634 (pp) REVERT: l 46 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8676 (pp) REVERT: m 136 MET cc_start: 0.8053 (mtp) cc_final: 0.7846 (mtp) REVERT: n 142 THR cc_start: 0.9301 (OUTLIER) cc_final: 0.9090 (p) REVERT: p 158 MET cc_start: 0.8606 (mtp) cc_final: 0.8154 (mtp) REVERT: q 38 MET cc_start: 0.9036 (mpp) cc_final: 0.8666 (mmt) REVERT: r 67 GLU cc_start: 0.8763 (tp30) cc_final: 0.8417 (tp30) REVERT: s 31 GLU cc_start: 0.8102 (pp20) cc_final: 0.7649 (pp20) outliers start: 214 outliers final: 144 residues processed: 786 average time/residue: 0.8876 time to fit residues: 1241.0999 Evaluate side-chains 767 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 593 time to evaluate : 9.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 9 ILE Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 200 VAL Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 539 THR Chi-restraints excluded: chain U residue 586 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 746 ILE Chi-restraints excluded: chain U residue 786 THR Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 170 LEU Chi-restraints excluded: chain V residue 240 LEU Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 345 ARG Chi-restraints excluded: chain V residue 469 THR Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 140 ILE Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 161 THR Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 347 ILE Chi-restraints excluded: chain Z residue 17 LEU Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 204 LYS Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain c residue 61 PHE Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 75 MET Chi-restraints excluded: chain d residue 83 PHE Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain d residue 178 ILE Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 41 LYS Chi-restraints excluded: chain f residue 124 ASP Chi-restraints excluded: chain f residue 129 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 248 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 281 ILE Chi-restraints excluded: chain f residue 331 LEU Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 500 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 704 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain f residue 842 VAL Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 223 THR Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain B residue 117 ASP Chi-restraints excluded: chain B residue 136 LEU Chi-restraints excluded: chain B residue 141 LYS Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 233 THR Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 37 ASP Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 248 MET Chi-restraints excluded: chain C residue 351 MET Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 315 ASP Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 207 TYR Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 251 ARG Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 283 ASP Chi-restraints excluded: chain F residue 118 LYS Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 159 LEU Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 175 MET Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 401 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 121 TYR Chi-restraints excluded: chain H residue 127 VAL Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 28 ILE Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 104 VAL Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 190 HIS Chi-restraints excluded: chain L residue 210 VAL Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 120 MET Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 149 MET Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain P residue 190 ILE Chi-restraints excluded: chain Q residue 69 MET Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain g residue 202 LEU Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain i residue 34 CYS Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 220 ASN Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 76 LEU Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 217 LEU Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain k residue 111 SER Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 786 optimal weight: 5.9990 chunk 1266 optimal weight: 9.9990 chunk 773 optimal weight: 0.0050 chunk 601 optimal weight: 0.0270 chunk 880 optimal weight: 5.9990 chunk 1329 optimal weight: 6.9990 chunk 1223 optimal weight: 8.9990 chunk 1058 optimal weight: 6.9990 chunk 109 optimal weight: 7.9990 chunk 817 optimal weight: 0.3980 chunk 648 optimal weight: 0.7980 overall best weight: 1.4454 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 99 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** 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 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 40 GLN ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 180 GLN N 187 GLN P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8139 moved from start: 0.4518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.080 107233 Z= 0.160 Angle : 0.642 13.911 145026 Z= 0.320 Chirality : 0.043 0.332 16489 Planarity : 0.004 0.123 18754 Dihedral : 6.235 149.814 14893 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 12.37 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.26 % Favored : 92.69 % Rotamer: Outliers : 1.52 % Allowed : 14.56 % Favored : 83.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.05 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.79 (0.07), residues: 13418 helix: 0.58 (0.07), residues: 6017 sheet: -0.04 (0.12), residues: 2003 loop : -2.01 (0.08), residues: 5398 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP f 398 HIS 0.008 0.001 HIS Z 174 PHE 0.023 0.001 PHE i 60 TYR 0.018 0.001 TYR f 349 ARG 0.013 0.000 ARG n 89 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26836 Ramachandran restraints generated. 13418 Oldfield, 0 Emsley, 13418 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 786 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 615 time to evaluate : 9.484 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: U 8 ILE cc_start: 0.2300 (OUTLIER) cc_final: 0.1344 (mt) REVERT: U 9 ILE cc_start: 0.3957 (OUTLIER) cc_final: 0.3647 (pt) REVERT: U 38 ILE cc_start: -0.0227 (OUTLIER) cc_final: -0.0475 (mm) REVERT: U 188 MET cc_start: 0.2058 (OUTLIER) cc_final: 0.1200 (tmm) REVERT: U 206 MET cc_start: 0.3721 (mmm) cc_final: 0.2413 (mmm) REVERT: U 333 MET cc_start: 0.7325 (ptp) cc_final: 0.7046 (pmm) REVERT: U 725 MET cc_start: 0.7319 (tmm) cc_final: 0.7065 (tmm) REVERT: U 757 MET cc_start: 0.7833 (mmm) cc_final: 0.7452 (tpt) REVERT: U 786 THR cc_start: 0.4634 (OUTLIER) cc_final: 0.4410 (t) REVERT: V 176 MET cc_start: 0.6520 (tpt) cc_final: 0.6231 (mmp) REVERT: V 409 MET cc_start: 0.9175 (ptp) cc_final: 0.8919 (ptp) REVERT: V 469 THR cc_start: 0.8930 (OUTLIER) cc_final: 0.8644 (p) REVERT: V 494 MET cc_start: 0.7383 (mmm) cc_final: 0.7130 (mmt) REVERT: W 282 GLU cc_start: 0.9297 (tp30) cc_final: 0.8965 (tm-30) REVERT: W 305 LEU cc_start: 0.8905 (OUTLIER) cc_final: 0.8671 (tp) REVERT: X 313 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.9017 (mt) REVERT: Y 55 GLU cc_start: 0.8633 (OUTLIER) cc_final: 0.8008 (pm20) REVERT: Y 152 MET cc_start: 0.8912 (mpp) cc_final: 0.8481 (mpp) REVERT: Z 78 MET cc_start: 0.9185 (ttp) cc_final: 0.8975 (ttp) REVERT: Z 112 MET cc_start: 0.9008 (ptm) cc_final: 0.8768 (tmm) REVERT: Z 114 ARG cc_start: 0.8860 (OUTLIER) cc_final: 0.8645 (ptt90) REVERT: a 151 VAL cc_start: 0.6809 (OUTLIER) cc_final: 0.6532 (m) REVERT: a 365 MET cc_start: 0.8915 (mmm) cc_final: 0.8513 (mmm) REVERT: b 1 MET cc_start: 0.5062 (ptp) cc_final: 0.3664 (pmm) REVERT: c 57 MET cc_start: 0.8460 (mtp) cc_final: 0.8214 (mtm) REVERT: d 43 LEU cc_start: 0.7192 (tt) cc_final: 0.6947 (mt) REVERT: d 75 MET cc_start: 0.3493 (OUTLIER) cc_final: 0.3086 (mmm) REVERT: d 105 PHE cc_start: 0.9037 (t80) cc_final: 0.8654 (t80) REVERT: d 255 MET cc_start: 0.7220 (ptt) cc_final: 0.6991 (ppp) REVERT: e 1 MET cc_start: 0.5003 (mmm) cc_final: 0.4732 (pmm) REVERT: e 67 MET cc_start: 0.8075 (tpt) cc_final: 0.7708 (mmp) REVERT: f 53 GLN cc_start: 0.1401 (mp10) cc_final: 0.1123 (mp10) REVERT: f 267 ARG cc_start: 0.6572 (ppp80) cc_final: 0.5933 (mmp80) REVERT: f 270 LEU cc_start: 0.8207 (OUTLIER) cc_final: 0.7517 (tt) REVERT: f 271 MET cc_start: 0.8637 (tpt) cc_final: 0.8132 (mmt) REVERT: f 294 MET cc_start: 0.2367 (tpp) cc_final: 0.2019 (ttp) REVERT: f 336 GLU cc_start: 0.6882 (mm-30) cc_final: 0.5328 (tt0) REVERT: f 512 MET cc_start: 0.6437 (mmm) cc_final: 0.6005 (tpp) REVERT: f 569 LYS cc_start: 0.1812 (OUTLIER) cc_final: 0.0337 (pttt) REVERT: f 677 HIS cc_start: 0.8299 (t-90) cc_final: 0.8093 (t-170) REVERT: f 715 HIS cc_start: 0.8439 (OUTLIER) cc_final: 0.8072 (t70) REVERT: f 740 ARG cc_start: 0.8108 (ttt-90) cc_final: 0.7322 (ttp80) REVERT: f 825 MET cc_start: 0.7425 (pmm) cc_final: 0.7185 (pmm) REVERT: A 157 ILE cc_start: 0.8076 (OUTLIER) cc_final: 0.7761 (tt) REVERT: B 277 HIS cc_start: 0.7602 (OUTLIER) cc_final: 0.7360 (m90) REVERT: B 319 PHE cc_start: 0.8141 (OUTLIER) cc_final: 0.7517 (p90) REVERT: C 248 MET cc_start: 0.8048 (mtp) cc_final: 0.7802 (mtm) REVERT: C 336 MET cc_start: 0.7822 (mtp) cc_final: 0.7420 (mtt) REVERT: D 51 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8611 (pp) REVERT: D 410 ASP cc_start: 0.6992 (OUTLIER) cc_final: 0.6299 (p0) REVERT: E 87 LEU cc_start: 0.8246 (OUTLIER) cc_final: 0.7788 (tp) REVERT: F 251 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.8281 (tt) REVERT: u 24 GLU cc_start: 0.7876 (pp20) cc_final: 0.7533 (pt0) REVERT: H 121 TYR cc_start: 0.8550 (OUTLIER) cc_final: 0.8060 (t80) REVERT: M 40 ARG cc_start: 0.8479 (OUTLIER) cc_final: 0.7799 (ptp90) REVERT: N 9 ASP cc_start: 0.8401 (p0) cc_final: 0.7942 (p0) REVERT: N 173 VAL cc_start: 0.8644 (OUTLIER) cc_final: 0.8442 (m) REVERT: i 92 LEU cc_start: 0.9407 (OUTLIER) cc_final: 0.9150 (pt) REVERT: i 178 ASP cc_start: 0.8540 (t0) cc_final: 0.8080 (t0) REVERT: j 220 LEU cc_start: 0.5037 (OUTLIER) cc_final: 0.4671 (pp) REVERT: k 71 ASP cc_start: 0.9049 (t70) cc_final: 0.8474 (m-30) REVERT: l 46 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8647 (pp) REVERT: m 136 MET cc_start: 0.7991 (mtp) cc_final: 0.7767 (mtp) REVERT: n 142 THR cc_start: 0.9277 (OUTLIER) cc_final: 0.9067 (p) REVERT: p 158 MET cc_start: 0.8511 (mtp) cc_final: 0.8142 (mtp) REVERT: q 38 MET cc_start: 0.9026 (mpp) cc_final: 0.8730 (mmt) REVERT: r 67 GLU cc_start: 0.8760 (tp30) cc_final: 0.8410 (tp30) REVERT: s 31 GLU cc_start: 0.8061 (pp20) cc_final: 0.7645 (pp20) outliers start: 171 outliers final: 129 residues processed: 761 average time/residue: 0.8543 time to fit residues: 1152.4198 Evaluate side-chains 762 residues out of total 11546 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 604 time to evaluate : 9.371 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 8 ILE Chi-restraints excluded: chain U residue 9 ILE Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 188 MET Chi-restraints excluded: chain U residue 200 VAL Chi-restraints excluded: chain U residue 323 LEU Chi-restraints excluded: chain U residue 539 THR Chi-restraints excluded: chain U residue 586 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 723 ASP Chi-restraints excluded: chain U residue 786 THR Chi-restraints excluded: chain U residue 913 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 170 LEU Chi-restraints excluded: chain V residue 240 LEU Chi-restraints excluded: chain V residue 333 ILE Chi-restraints excluded: chain V residue 345 ARG Chi-restraints excluded: chain V residue 469 THR Chi-restraints excluded: chain W residue 89 LEU Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 140 ILE Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 393 VAL Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 161 THR Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 347 ILE Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 204 LYS Chi-restraints excluded: chain Z residue 236 LEU Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 183 HIS Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 75 MET Chi-restraints excluded: chain d residue 83 PHE Chi-restraints excluded: chain d residue 89 LEU Chi-restraints excluded: chain e residue 65 TYR Chi-restraints excluded: chain f residue 124 ASP Chi-restraints excluded: chain f residue 129 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 248 LEU Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 281 ILE Chi-restraints excluded: chain f residue 331 LEU Chi-restraints excluded: chain f residue 381 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 704 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 832 THR Chi-restraints excluded: chain f residue 842 VAL Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain f residue 852 VAL Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 223 THR Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain B residue 117 ASP Chi-restraints excluded: chain B residue 141 LYS Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 233 THR Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 37 ASP Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 351 MET Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 152 MET Chi-restraints excluded: chain D residue 315 ASP Chi-restraints excluded: chain D residue 328 ASP Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 207 TYR Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 283 ASP Chi-restraints excluded: chain F residue 118 LYS Chi-restraints excluded: chain F residue 134 LEU Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 251 LEU Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 401 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain G residue 29 PHE Chi-restraints excluded: chain G residue 73 THR Chi-restraints excluded: chain G residue 209 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 121 TYR Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 28 ILE Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 154 HIS Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 190 HIS Chi-restraints excluded: chain L residue 210 VAL Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 200 VAL Chi-restraints excluded: chain N residue 173 VAL Chi-restraints excluded: chain N residue 189 LEU Chi-restraints excluded: chain P residue 149 MET Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain P residue 190 ILE Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain g residue 202 LEU Chi-restraints excluded: chain i residue 34 CYS Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 92 LEU Chi-restraints excluded: chain i residue 147 LEU Chi-restraints excluded: chain i residue 220 ASN Chi-restraints excluded: chain i residue 228 LEU Chi-restraints excluded: chain j residue 76 LEU Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 217 LEU Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain k residue 111 SER Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 148 GLU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain r residue 35 ILE Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1334 random chunks: chunk 840 optimal weight: 0.0980 chunk 1127 optimal weight: 8.9990 chunk 324 optimal weight: 10.0000 chunk 975 optimal weight: 0.4980 chunk 156 optimal weight: 3.9990 chunk 294 optimal weight: 4.9990 chunk 1059 optimal weight: 10.0000 chunk 443 optimal weight: 0.0770 chunk 1088 optimal weight: 8.9990 chunk 134 optimal weight: 20.0000 chunk 195 optimal weight: 2.9990 overall best weight: 1.5342 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 647 HIS U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** 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 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 188 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.060983 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3303 r_free = 0.3303 target = 0.043998 restraints weight = 707360.388| |-----------------------------------------------------------------------------| r_work (start): 0.3205 rms_B_bonded: 5.06 r_work (final): 0.3205 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3205 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3205 r_free = 0.3205 target_work(ls_wunit_k1) = 0.050 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3205 r_free = 0.3205 target_work(ls_wunit_k1) = 0.050 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 5 | |-----------------------------------------------------------------------------| r_final: 0.3205 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8389 moved from start: 0.4625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.066 107233 Z= 0.157 Angle : 0.636 14.031 145026 Z= 0.316 Chirality : 0.043 0.340 16489 Planarity : 0.004 0.123 18754 Dihedral : 6.100 148.222 14893 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 11.80 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.19 % Favored : 92.76 % Rotamer: Outliers : 1.56 % Allowed : 14.65 % Favored : 83.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.06 % Twisted Proline : 1.05 % Twisted General : 0.08 % 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: -0.70 (0.07), residues: 13418 helix: 0.64 (0.07), residues: 6044 sheet: 0.00 (0.12), residues: 2017 loop : -1.97 (0.08), residues: 5357 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP f 398 HIS 0.007 0.001 HIS Z 174 PHE 0.029 0.001 PHE X 342 TYR 0.018 0.001 TYR U 682 ARG 0.013 0.000 ARG n 89 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 27421.54 seconds wall clock time: 478 minutes 57.30 seconds (28737.30 seconds total)