Starting phenix.real_space_refine on Thu Mar 21 04:24:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxu_14203/03_2024/7qxu_14203_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxu_14203/03_2024/7qxu_14203.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxu_14203/03_2024/7qxu_14203.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxu_14203/03_2024/7qxu_14203.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxu_14203/03_2024/7qxu_14203_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxu_14203/03_2024/7qxu_14203_updated.pdb" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 16 5.49 5 Mg 5 5.21 5 S 601 5.16 5 C 65479 2.51 5 N 17848 2.21 5 O 19769 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 55": "NH1" <-> "NH2" Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 361": "NH1" <-> "NH2" Residue "U TYR 682": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 212": "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 ARG 470": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W ASP 81": "OD1" <-> "OD2" Residue "W ARG 94": "NH1" <-> "NH2" Residue "W TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 182": "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 "X PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ASP 235": "OD1" <-> "OD2" 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 ASP 146": "OD1" <-> "OD2" Residue "Z ARG 190": "NH1" <-> "NH2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "Z PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 161": "NH1" <-> "NH2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "c TYR 201": "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 PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 456": "NH1" <-> "NH2" Residue "f ARG 687": "NH1" <-> "NH2" Residue "f ARG 740": "NH1" <-> "NH2" 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 ASP 310": "OD1" <-> "OD2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 59": "NH1" <-> "NH2" Residue "B ARG 96": "NH1" <-> "NH2" Residue "B ASP 140": "OD1" <-> "OD2" Residue "B ASP 168": "OD1" <-> "OD2" 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 "D GLU 356": "OE1" <-> "OE2" 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 "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 "G PHE 210": "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 TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 170": "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 "g PHE 210": "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 TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 170": "NH1" <-> "NH2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 103719 Number of models: 1 Model: "" Number of chains: 53 Chain: "U" Number of atoms: 6334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 812, 6334 Classifications: {'peptide': 812} Link IDs: {'PTRANS': 30, 'TRANS': 781} Chain breaks: 2 Chain: "V" Number of atoms: 3994 Number of conformers: 1 Conformer: "" Number of residues, atoms: 508, 3994 Classifications: {'peptide': 508} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 23, 'TRANS': 484} Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 84 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 73 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: {'PTRANS': 10, 'TRANS': 276} 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: 6860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6860 Classifications: {'peptide': 889} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 34, 'TRANS': 854} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 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: 3011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3011 Classifications: {'peptide': 384} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 19, 'TRANS': 364} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 17 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2} Unresolved non-hydrogen planarities: 17 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: {'PTRANS': 17, 'TRANS': 362} Chain: "E" Number of atoms: 2860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2860 Classifications: {'peptide': 375} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 18, 'TRANS': 356} Unresolved non-hydrogen bonds: 121 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 98 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 7, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 67 Chain: "F" Number of atoms: 2858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 376, 2858 Classifications: {'peptide': 376} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 17, 'TRANS': 358} Chain breaks: 1 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 115 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'HIS:plan': 1, 'ARG:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 42 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: 38.48, per 1000 atoms: 0.37 Number of scatterers: 103719 At special positions: 0 Unit cell: (342.5, 210.98, 228.79, 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 601 16.00 P 16 15.00 Mg 5 11.99 O 19769 8.00 N 17848 7.00 C 65479 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=2.02 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.02 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=2.02 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=5, symmetry=0 Number of additional bonds: simple=5, symmetry=0 Coordination: Other bonds: Time building additional restraints: 31.95 Conformation dependent library (CDL) restraints added in 13.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 113 " 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24942 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: 491 helices and 85 sheets defined 55.1% alpha, 13.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 48.27 Creating SS restraints... Processing helix chain 'U' and resid 16 through 28 removed outlier: 4.672A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N GLU U 21 " --> pdb=" O PRO U 17 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N LYS U 26 " --> pdb=" O PHE U 22 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LEU U 27 " --> pdb=" O ALA U 23 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) Processing helix chain 'U' and resid 30 through 35 removed outlier: 4.177A pdb=" N PHE U 34 " --> pdb=" O VAL U 30 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N TRP U 35 " --> pdb=" O VAL U 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 30 through 35' Processing helix chain 'U' and resid 44 through 51 removed outlier: 3.749A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 removed outlier: 7.032A pdb=" N ALA U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ALA U 61 " --> pdb=" O ARG U 57 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU U 62 " --> pdb=" O GLN U 58 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU U 71 " --> pdb=" O VAL U 67 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLY U 72 " --> pdb=" O PHE U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 3.579A pdb=" N TYR U 80 " --> pdb=" O GLU U 76 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 91 removed outlier: 3.523A pdb=" N VAL U 90 " --> pdb=" O ASP U 86 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 86 through 91' Processing helix chain 'U' and resid 95 through 117 removed outlier: 4.631A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA U 102 " --> pdb=" O GLU U 98 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LYS U 103 " --> pdb=" O THR U 99 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ASP U 106 " --> pdb=" O ALA U 102 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLU U 114 " --> pdb=" O LYS U 110 " (cutoff:3.500A) Processing helix chain 'U' and resid 129 through 145 removed outlier: 4.670A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASN U 135 " --> pdb=" O GLU U 131 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 3.795A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N GLY U 152 " --> pdb=" O LYS U 148 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ALA U 154 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU U 155 " --> pdb=" O ILE U 151 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 4.190A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N LEU U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 188 removed outlier: 6.218A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N SER U 186 " --> pdb=" O LYS U 182 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 208 removed outlier: 4.205A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL U 197 " --> pdb=" O PHE U 193 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL U 200 " --> pdb=" O LYS U 196 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N MET U 206 " --> pdb=" O VAL U 202 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 4.104A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 4.320A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 256 removed outlier: 4.883A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.998A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 5.189A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 329 removed outlier: 4.820A pdb=" N MET U 325 " --> pdb=" O GLN U 321 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 3.708A pdb=" N ILE U 335 " --> pdb=" O GLY U 331 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 4.519A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 3.924A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N CYS U 378 " --> pdb=" O SER U 374 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 4.454A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 3.535A 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: 5.388A pdb=" N LEU U 393 " --> pdb=" O ASN U 389 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 5.248A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LEU U 408 " --> pdb=" O ALA U 404 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE U 411 " --> pdb=" O SER U 407 " (cutoff:3.500A) Processing helix chain 'U' and resid 415 through 424 removed outlier: 4.590A pdb=" N ALA U 419 " --> pdb=" O HIS U 415 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LEU U 420 " --> pdb=" O GLU U 416 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.219A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 4.558A 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: 4.060A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA U 445 " --> pdb=" O GLY U 441 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N HIS U 450 " --> pdb=" O LEU U 446 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 4.105A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N LEU U 465 " --> pdb=" O LEU U 461 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 486 removed outlier: 4.594A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 503 removed outlier: 3.822A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 505 through 521 removed outlier: 4.286A pdb=" N GLY U 509 " --> pdb=" O ASP U 505 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.073A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 3.747A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA U 549 " --> pdb=" O LEU U 545 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 574 removed outlier: 5.709A pdb=" N LYS U 574 " --> pdb=" O LEU U 570 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.690A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.727A pdb=" N ILE U 599 " --> pdb=" O ASN U 595 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.636A pdb=" N ARG U 615 " --> pdb=" O ASN U 611 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 642 removed outlier: 4.303A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 3.950A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 removed outlier: 3.744A pdb=" N ALA U 653 " --> pdb=" O ARG U 649 " (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: 4.528A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 removed outlier: 6.357A pdb=" N CYS U 703 " --> pdb=" O THR U 699 " (cutoff:3.500A) Proline residue: U 704 - end of helix No H-bonds generated for 'chain 'U' and resid 699 through 704' Processing helix chain 'U' and resid 705 through 719 removed outlier: 3.725A pdb=" N GLN U 711 " --> pdb=" O ASN U 707 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SER U 714 " --> pdb=" O ARG U 710 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 3.580A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 4.230A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 772 through 784 removed outlier: 4.191A pdb=" N SER U 776 " --> pdb=" O TRP U 772 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N HIS U 777 " --> pdb=" O PHE U 773 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 6.188A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 772 through 784' Processing helix chain 'U' and resid 885 through 892 removed outlier: 4.715A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N VAL U 891 " --> pdb=" O ALA U 887 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LEU U 892 " --> pdb=" O GLN U 888 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 removed outlier: 3.697A pdb=" N THR U 810 " --> pdb=" O LYS U 807 " (cutoff:3.500A) Processing helix chain 'V' and resid 18 through 47 removed outlier: 3.528A 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: 4.028A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA V 42 " --> pdb=" O LYS V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 55 through 76 removed outlier: 4.500A pdb=" N ALA V 59 " --> pdb=" O THR V 55 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N GLU V 61 " --> pdb=" O ALA V 57 " (cutoff:3.500A) removed outlier: 9.180A pdb=" N HIS V 62 " --> pdb=" O ALA V 58 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N SER V 63 " --> pdb=" O ALA V 59 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 93 removed outlier: 5.407A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix No H-bonds generated for 'chain 'V' and resid 85 through 93' Processing helix chain 'V' and resid 101 through 120 removed outlier: 4.842A pdb=" N ARG V 106 " --> pdb=" O PRO V 102 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ASN V 109 " --> pdb=" O SER V 105 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N TYR V 114 " --> pdb=" O HIS V 110 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA V 116 " --> pdb=" O VAL V 112 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL V 117 " --> pdb=" O LEU V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 137 removed outlier: 4.186A pdb=" N PHE V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU V 135 " --> pdb=" O LEU V 131 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 6.282A 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: 3.773A 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: 4.780A pdb=" N ALA V 165 " --> pdb=" O PRO V 161 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TYR V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 192 removed outlier: 5.127A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 218 removed outlier: 3.908A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N TYR V 212 " --> pdb=" O ALA V 208 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) Processing helix chain 'V' and resid 223 through 239 removed outlier: 4.461A pdb=" N VAL V 227 " --> pdb=" O LYS V 223 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ALA V 238 " --> pdb=" O ARG V 234 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 259 removed outlier: 6.427A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N THR V 249 " --> pdb=" O ASP V 245 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N LEU V 250 " --> pdb=" O GLY V 246 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N LEU V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU V 254 " --> pdb=" O LEU V 250 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 264 through 272 removed outlier: 3.951A pdb=" N GLU V 268 " --> pdb=" O TYR V 264 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 5.795A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU V 289 " --> pdb=" O TRP V 285 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE V 295 " --> pdb=" O TYR V 291 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LYS V 296 " --> pdb=" O THR V 292 " (cutoff:3.500A) Processing helix chain 'V' and resid 305 through 316 removed outlier: 4.616A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Processing helix chain 'V' and resid 323 through 340 removed outlier: 5.507A pdb=" N THR V 327 " --> pdb=" O GLY V 323 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 355 removed outlier: 6.154A pdb=" N LYS V 354 " --> pdb=" O GLN V 350 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ARG V 355 " --> pdb=" O PRO V 351 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 350 through 355' Processing helix chain 'V' and resid 358 through 370 removed outlier: 3.802A pdb=" N ALA V 366 " --> pdb=" O LEU V 362 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.535A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ASN V 376 " --> pdb=" O LEU V 372 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLN V 381 " --> pdb=" O GLN V 377 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLY V 383 " --> pdb=" O LEU V 379 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 removed outlier: 3.732A pdb=" N ASP V 389 " --> pdb=" O LYS V 385 " (cutoff:3.500A) Processing helix chain 'V' and resid 391 through 414 removed outlier: 4.685A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU V 398 " --> pdb=" O LEU V 394 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.743A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 4.572A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLY V 445 " --> pdb=" O ALA V 441 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 4.388A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.971A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N SER V 481 " --> pdb=" O HIS V 477 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N PHE V 482 " --> pdb=" O GLN V 478 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N MET V 494 " --> pdb=" O SER V 490 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'V' and resid 508 through 525 removed outlier: 4.306A pdb=" N ARG V 512 " --> pdb=" O ALA V 508 " (cutoff:3.500A) Processing helix chain 'V' and resid 48 through 54 removed outlier: 4.092A pdb=" N GLY V 53 " --> pdb=" O THR V 48 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LYS V 54 " --> pdb=" O GLY V 49 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 48 through 54' Processing helix chain 'W' and resid 1 through 18 removed outlier: 5.043A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) Processing helix chain 'W' and resid 21 through 35 removed outlier: 4.527A pdb=" N ASP W 25 " --> pdb=" O SER W 21 " (cutoff:3.500A) Proline residue: W 29 - end of helix removed outlier: 3.672A pdb=" N LEU W 34 " --> pdb=" O GLU W 30 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 61 removed outlier: 5.046A pdb=" N GLU W 51 " --> pdb=" O LEU W 47 " (cutoff:3.500A) Processing helix chain 'W' and resid 70 through 81 removed outlier: 4.514A pdb=" N CYS W 74 " --> pdb=" O VAL W 70 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ALA W 77 " --> pdb=" O MET W 73 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLU W 79 " --> pdb=" O TYR W 75 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N TRP W 80 " --> pdb=" O GLU W 76 " (cutoff:3.500A) Processing helix chain 'W' and resid 98 through 114 removed outlier: 4.277A pdb=" N ALA W 102 " --> pdb=" O LYS W 98 " (cutoff:3.500A) removed outlier: 5.308A pdb=" N LYS W 103 " --> pdb=" O GLN W 99 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N VAL W 112 " --> pdb=" O CYS W 108 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLU W 114 " --> pdb=" O THR W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 116 through 132 removed outlier: 3.909A pdb=" N ILE W 120 " --> pdb=" O THR W 116 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N VAL W 131 " --> pdb=" O THR W 127 " (cutoff:3.500A) removed outlier: 4.762A 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: 4.038A pdb=" N THR W 146 " --> pdb=" O ARG W 142 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ILE W 152 " --> pdb=" O THR W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 170 removed outlier: 4.233A pdb=" N ILE W 165 " --> pdb=" O GLU W 161 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU W 166 " --> pdb=" O ALA W 162 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N GLN W 167 " --> pdb=" O ALA W 163 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU W 169 " --> pdb=" O ILE W 165 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) Processing helix chain 'W' and resid 178 through 197 removed outlier: 3.504A pdb=" N ARG W 182 " --> pdb=" O GLU W 178 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 210 removed outlier: 3.939A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) Processing helix chain 'W' and resid 215 through 220 removed outlier: 4.270A pdb=" N THR W 219 " --> pdb=" O GLN W 215 " (cutoff:3.500A) removed outlier: 7.011A 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: 5.224A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ASP W 234 " --> pdb=" O MET W 230 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N GLY W 238 " --> pdb=" O ASP W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 253 removed outlier: 4.057A pdb=" N ILE W 243 " --> pdb=" O SER W 239 " (cutoff:3.500A) removed outlier: 5.052A pdb=" N CYS W 244 " --> pdb=" O TYR W 240 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 254 through 260 removed outlier: 5.160A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N GLU W 259 " --> pdb=" O CYS W 255 " (cutoff:3.500A) removed outlier: 4.547A 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: 3.528A pdb=" N GLN W 265 " --> pdb=" O GLU W 261 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N VAL W 271 " --> pdb=" O LEU W 267 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 291 removed outlier: 4.801A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 299 removed outlier: 3.966A pdb=" N GLU W 297 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLU W 298 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 5.265A 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: 3.902A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU W 306 " --> pdb=" O TYR W 302 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 331 removed outlier: 5.029A pdb=" N LEU W 320 " --> pdb=" O ARG W 316 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ASP W 323 " --> pdb=" O THR W 319 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LYS W 330 " --> pdb=" O MET W 326 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY W 331 " --> pdb=" O GLU W 327 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 344 removed outlier: 4.999A pdb=" N SER W 343 " --> pdb=" O ASP W 339 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N THR W 344 " --> pdb=" O VAL W 340 " (cutoff:3.500A) Processing helix chain 'W' and resid 345 through 370 removed outlier: 4.036A pdb=" N ASN W 362 " --> pdb=" O VAL W 358 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE W 363 " --> pdb=" O VAL W 359 " (cutoff:3.500A) removed outlier: 4.090A 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: 3.612A pdb=" N ASN W 395 " --> pdb=" O ALA W 391 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N VAL W 397 " --> pdb=" O LEU W 393 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN W 399 " --> pdb=" O ASN W 395 " (cutoff:3.500A) Processing helix chain 'W' and resid 422 through 454 removed outlier: 3.670A pdb=" N THR W 442 " --> pdb=" O LEU W 438 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N THR W 443 " --> pdb=" O VAL W 439 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ALA W 447 " --> pdb=" O THR W 443 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N LYS W 448 " --> pdb=" O HIS W 444 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLU W 449 " --> pdb=" O LEU W 445 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.761A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 79 removed outlier: 4.833A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU X 70 " --> pdb=" O LEU X 66 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LYS X 71 " --> pdb=" O GLY X 67 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 3.932A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N SER X 79 " --> pdb=" O PRO X 75 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 100 removed outlier: 4.337A pdb=" N LEU X 95 " --> pdb=" O SER X 91 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.967A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU X 109 " --> pdb=" O GLN X 105 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU X 112 " --> pdb=" O GLU X 108 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.653A pdb=" N LEU X 129 " --> pdb=" O LEU X 125 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N PHE X 138 " --> pdb=" O VAL X 134 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 158 removed outlier: 4.777A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU X 149 " --> pdb=" O GLU X 145 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER X 151 " --> pdb=" O LEU X 147 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.728A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 200 removed outlier: 4.980A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N ILE X 200 " --> pdb=" O THR X 196 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 222 removed outlier: 5.891A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLY X 215 " --> pdb=" O ASP X 211 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N HIS X 218 " --> pdb=" O SER X 214 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLU X 221 " --> pdb=" O ILE X 217 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.653A pdb=" N PHE X 232 " --> pdb=" O ALA X 228 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 4.133A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N MET X 254 " --> pdb=" O SER X 250 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.027A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 3.840A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 3.980A 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: 3.723A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.980A pdb=" N PHE X 302 " --> pdb=" O SER X 298 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA X 305 " --> pdb=" O ASP X 301 " (cutoff:3.500A) Processing helix chain 'X' and resid 316 through 341 removed outlier: 3.500A pdb=" N SER X 320 " --> pdb=" O ASP X 316 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N THR X 321 " --> pdb=" O PRO X 317 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N ALA X 324 " --> pdb=" O SER X 320 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N LYS X 325 " --> pdb=" O THR X 321 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Proline residue: X 341 - end of helix Processing helix chain 'X' and resid 346 through 355 removed outlier: 3.579A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.421A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 393 through 418 removed outlier: 5.661A pdb=" N TYR X 397 " --> pdb=" O VAL X 393 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N GLU X 398 " --> pdb=" O ASP X 394 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ALA X 399 " --> pdb=" O LYS X 395 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LYS X 417 " --> pdb=" O SER X 413 " (cutoff:3.500A) Processing helix chain 'Y' and resid 15 through 28 removed outlier: 3.788A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 45 removed outlier: 3.962A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 61 removed outlier: 4.028A pdb=" N LEU Y 61 " --> pdb=" O LEU Y 57 " (cutoff:3.500A) Processing helix chain 'Y' and resid 66 through 95 removed outlier: 3.749A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N GLU Y 89 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N ASP Y 90 " --> pdb=" O GLU Y 86 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU Y 92 " --> pdb=" O LEU Y 88 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LYS Y 93 " --> pdb=" O GLU Y 89 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ASN Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LEU Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 115 removed outlier: 4.118A pdb=" N ALA Y 106 " --> pdb=" O ASP Y 102 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N GLU Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N TYR Y 110 " --> pdb=" O ALA Y 106 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 131 removed outlier: 3.674A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 3.986A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N MET Y 152 " --> pdb=" O GLY Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 169 removed outlier: 4.098A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ASN Y 160 " --> pdb=" O LEU Y 156 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE Y 168 " --> pdb=" O ALA Y 164 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 192 removed outlier: 4.447A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU Y 180 " --> pdb=" O ARG Y 176 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N TYR Y 183 " --> pdb=" O ARG Y 179 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 202 removed outlier: 3.508A pdb=" N GLU Y 199 " --> pdb=" O LYS Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 208 removed outlier: 6.540A pdb=" N THR Y 207 " --> pdb=" O ASP Y 203 " (cutoff:3.500A) removed outlier: 7.165A 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: 3.709A pdb=" N PHE Y 219 " --> pdb=" O ASP Y 215 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) Processing helix chain 'Y' and resid 232 through 239 Processing helix chain 'Y' and resid 243 through 254 removed outlier: 4.398A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU Y 250 " --> pdb=" O ILE Y 246 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) removed outlier: 4.190A 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: 4.367A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 285 removed outlier: 4.018A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N SER Y 274 " --> pdb=" O VAL Y 270 " (cutoff:3.500A) Processing helix chain 'Y' and resid 291 through 312 removed outlier: 3.749A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N ARG Y 297 " --> pdb=" O ARG Y 293 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU Y 307 " --> pdb=" O ALA Y 303 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 323 removed outlier: 4.610A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ALA Y 320 " --> pdb=" O LEU Y 316 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.609A pdb=" N ARG Y 336 " --> pdb=" O GLN Y 332 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N PHE Y 337 " --> pdb=" O GLU Y 333 " (cutoff:3.500A) Processing helix chain 'Y' and resid 363 through 389 removed outlier: 3.885A pdb=" N GLU Y 368 " --> pdb=" O TRP Y 364 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N THR Y 369 " --> pdb=" O GLN Y 365 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 27 removed outlier: 3.966A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 removed outlier: 3.561A pdb=" N MET Z 78 " --> pdb=" O TYR Z 74 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N TYR Z 79 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 6.276A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU Z 110 " --> pdb=" O ILE Z 106 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 4.088A 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 166 through 177 removed outlier: 4.221A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 213 removed outlier: 5.289A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) removed outlier: 5.082A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE Z 191 " --> pdb=" O LEU Z 187 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLN Z 194 " --> pdb=" O ARG Z 190 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N VAL Z 195 " --> pdb=" O ILE Z 191 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N HIS Z 196 " --> pdb=" O THR Z 192 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N LEU Z 198 " --> pdb=" O GLN Z 194 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LYS Z 199 " --> pdb=" O VAL Z 195 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS Z 204 " --> pdb=" O GLY Z 200 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ILE Z 208 " --> pdb=" O LYS Z 204 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG Z 209 " --> pdb=" O LEU Z 205 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU Z 213 " --> pdb=" O ARG Z 209 " (cutoff:3.500A) Processing helix chain 'Z' and resid 226 through 237 removed outlier: 3.690A pdb=" N LEU Z 230 " --> pdb=" O ILE Z 226 " (cutoff:3.500A) Processing helix chain 'Z' and resid 243 through 289 removed outlier: 3.957A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N SER Z 268 " --> pdb=" O SER Z 264 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP Z 284 " --> pdb=" O ILE Z 280 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LYS Z 287 " --> pdb=" O ARG Z 283 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 Processing helix chain 'a' and resid 16 through 32 removed outlier: 6.297A pdb=" N ALA a 20 " --> pdb=" O PRO a 16 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N TRP a 22 " --> pdb=" O GLN a 18 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N HIS a 23 " --> pdb=" O PRO a 19 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 6.080A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N LEU a 39 " --> pdb=" O HIS a 35 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N GLN a 40 " --> pdb=" O GLN a 36 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU a 42 " --> pdb=" O THR a 38 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASP a 43 " --> pdb=" O LEU a 39 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N PHE a 44 " --> pdb=" O GLN a 40 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N VAL a 45 " --> pdb=" O VAL a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 55 through 68 removed outlier: 5.492A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 removed outlier: 3.944A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 104 removed outlier: 3.550A pdb=" N ALA a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 123 removed outlier: 4.214A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N THR a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 139 removed outlier: 4.261A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL a 138 " --> pdb=" O THR a 134 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 166 removed outlier: 4.092A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ARG a 154 " --> pdb=" O SER a 150 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 182 removed outlier: 4.003A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N CYS a 182 " --> pdb=" O ARG a 178 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 3.800A pdb=" N GLN a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLY a 207 " --> pdb=" O ALA a 203 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 219 removed outlier: 6.323A pdb=" N LEU a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 228 removed outlier: 6.029A pdb=" N SER a 224 " --> pdb=" O PRO a 220 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ASN a 227 " --> pdb=" O GLU a 223 " (cutoff:3.500A) removed outlier: 5.661A 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: 4.053A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ASN a 241 " --> pdb=" O LEU a 237 " (cutoff:3.500A) Processing helix chain 'a' and resid 244 through 253 removed outlier: 4.292A pdb=" N PHE a 248 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N THR a 253 " --> pdb=" O GLN a 249 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 285 removed outlier: 4.630A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 3.944A 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: 3.515A pdb=" N LYS a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.603A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS a 313 " --> pdb=" O LEU a 309 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 4.208A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N LYS a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE a 355 " --> pdb=" O ASP a 351 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N TRP a 356 " --> pdb=" O ARG a 352 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N THR a 358 " --> pdb=" O GLU a 354 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ASP a 359 " --> pdb=" O PHE a 355 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU a 366 " --> pdb=" O SER a 362 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N HIS a 372 " --> pdb=" O GLU a 368 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 44 Processing helix chain 'b' and resid 67 through 78 removed outlier: 5.180A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N THR b 77 " --> pdb=" O SER b 73 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N VAL b 78 " --> pdb=" O LYS b 74 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 101 removed outlier: 3.704A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N GLN b 101 " --> pdb=" O LEU b 97 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 Processing helix chain 'b' and resid 152 through 162 Processing helix chain 'b' and resid 179 through 190 removed outlier: 4.305A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ILE b 184 " --> pdb=" O ALA b 180 " (cutoff:3.500A) removed outlier: 4.631A 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: 4.237A pdb=" N ARG b 17 " --> pdb=" O GLU b 14 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N ASN b 18 " --> pdb=" O TYR b 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 49 removed outlier: 6.190A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 3.652A pdb=" N LEU c 99 " --> pdb=" O MET c 95 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS c 100 " --> pdb=" O LEU c 96 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 138 removed outlier: 3.731A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N SER c 137 " --> pdb=" O PHE c 133 " (cutoff:3.500A) Processing helix chain 'c' and resid 164 through 171 Processing helix chain 'c' and resid 188 through 195 removed outlier: 4.150A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 221 removed outlier: 3.533A pdb=" N LYS c 215 " --> pdb=" O GLU c 211 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N HIS c 221 " --> pdb=" O LEU c 217 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 262 removed outlier: 4.709A pdb=" N CYS c 238 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N VAL c 245 " --> pdb=" O ASN c 241 " (cutoff:3.500A) removed outlier: 5.236A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) removed outlier: 5.556A pdb=" N GLU c 260 " --> pdb=" O ASN c 256 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N GLU c 261 " --> pdb=" O LYS c 257 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLU c 262 " --> pdb=" O ALA c 258 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 274 removed outlier: 4.709A pdb=" N ASN c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 3.960A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL c 297 " --> pdb=" O THR c 293 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N GLN c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) Processing helix chain 'c' and resid 181 through 186 removed outlier: 4.675A pdb=" N LEU c 184 " --> pdb=" O LEU c 181 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ASN c 185 " --> pdb=" O GLY c 182 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N LYS c 186 " --> pdb=" O HIS c 183 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 181 through 186' Processing helix chain 'd' and resid 17 through 33 removed outlier: 5.527A pdb=" N GLU d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU d 32 " --> pdb=" O LEU d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 66 removed outlier: 3.950A pdb=" N ILE d 54 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N SER d 62 " --> pdb=" O GLY d 58 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ILE d 63 " --> pdb=" O ALA d 59 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LEU d 64 " --> pdb=" O GLN d 60 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG d 65 " --> pdb=" O TRP d 61 " (cutoff:3.500A) Processing helix chain 'd' and resid 68 through 84 removed outlier: 3.806A pdb=" N GLU d 72 " --> pdb=" O ILE d 68 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TYR d 74 " --> pdb=" O SER d 70 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 removed outlier: 4.322A pdb=" N LEU d 101 " --> pdb=" O GLN d 97 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 123 removed outlier: 4.077A pdb=" N GLU d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) removed outlier: 4.405A 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: 3.892A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 4.387A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N GLY d 156 " --> pdb=" O PHE d 152 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASN d 157 " --> pdb=" O LEU d 153 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 184 removed outlier: 3.731A pdb=" N ILE d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N GLU d 183 " --> pdb=" O ALA d 179 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N LYS d 184 " --> pdb=" O GLY d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 198 removed outlier: 4.532A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N THR d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N LEU d 198 " --> pdb=" O ALA d 194 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 213 removed outlier: 4.808A pdb=" N THR d 207 " --> pdb=" O PRO d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 234 through 254 Proline residue: d 238 - end of helix removed outlier: 4.363A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLN d 252 " --> pdb=" O GLU d 248 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU d 253 " --> pdb=" O TYR d 249 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLU d 254 " --> pdb=" O ALA d 250 " (cutoff:3.500A) Processing helix chain 'e' and resid 42 through 52 removed outlier: 4.117A pdb=" N ASP e 46 " --> pdb=" O ASN e 42 " (cutoff:3.500A) Processing helix chain 'e' and resid 59 through 70 removed outlier: 7.018A pdb=" N HIS e 63 " --> pdb=" O GLU e 59 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N GLY e 64 " --> pdb=" O LEU e 60 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N GLU e 68 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N THR e 69 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 23 removed outlier: 4.540A 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: 4.017A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 59 removed outlier: 4.093A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.971A 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: 5.611A pdb=" N LYS f 66 " --> pdb=" O ARG f 62 " (cutoff:3.500A) Processing helix chain 'f' and resid 80 through 95 removed outlier: 4.398A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N MET f 89 " --> pdb=" O SER f 85 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER f 91 " --> pdb=" O THR f 87 " (cutoff:3.500A) removed outlier: 4.530A 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: 4.678A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 5.000A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA f 122 " --> pdb=" O ASN f 118 " (cutoff:3.500A) Processing helix chain 'f' and resid 129 through 149 removed outlier: 5.234A pdb=" N MET f 133 " --> pdb=" O LEU f 129 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 156 through 173 removed outlier: 4.242A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA f 167 " --> pdb=" O ALA f 163 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU f 173 " --> pdb=" O GLU f 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 191 removed outlier: 4.224A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 5.144A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 193 through 209 removed outlier: 4.285A pdb=" N ALA f 197 " --> pdb=" O PRO f 193 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N ALA f 204 " --> pdb=" O ALA f 200 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 212 through 227 removed outlier: 5.105A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 3.700A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.479A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 261 removed outlier: 4.528A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.919A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LEU f 270 " --> pdb=" O LEU f 266 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 283 through 294 removed outlier: 3.803A pdb=" N VAL f 290 " --> pdb=" O LYS f 286 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 311 through 322 removed outlier: 4.962A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 5.712A pdb=" N THR f 318 " --> pdb=" O TYR f 314 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 4.321A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLU f 336 " --> pdb=" O ALA f 332 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ASP f 338 " --> pdb=" O ALA f 334 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ILE f 339 " --> pdb=" O ARG f 335 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 360 removed outlier: 4.097A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) removed outlier: 6.021A pdb=" N GLU f 354 " --> pdb=" O LYS f 350 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N ASN f 355 " --> pdb=" O THR f 351 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N ASN f 356 " --> pdb=" O HIS f 352 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N ARG f 357 " --> pdb=" O LEU f 353 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N GLY f 360 " --> pdb=" O ASN f 356 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.474A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.978A pdb=" N TRP f 398 " --> pdb=" O ASP f 394 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS f 401 " --> pdb=" O LYS f 397 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.629A pdb=" N ALA f 411 " --> pdb=" O MET f 407 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 433 removed outlier: 3.827A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP f 430 " --> pdb=" O LEU f 426 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.608A pdb=" N SER f 442 " --> pdb=" O ASP f 438 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ASN f 452 " --> pdb=" O CYS f 448 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N SER f 453 " --> pdb=" O GLY f 449 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.779A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.360A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 507 removed outlier: 3.986A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix Processing helix chain 'f' and resid 511 through 527 removed outlier: 4.087A pdb=" N VAL f 517 " --> pdb=" O GLU f 513 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ALA f 519 " --> pdb=" O ALA f 515 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU f 520 " --> pdb=" O GLY f 516 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N MET f 524 " --> pdb=" O LEU f 520 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.089A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.560A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.078A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.533A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLU f 581 " --> pdb=" O LEU f 577 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL f 582 " --> pdb=" O ALA f 578 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.348A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 614 removed outlier: 3.979A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 643 removed outlier: 4.401A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 7.970A 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 647 through 659 removed outlier: 4.468A pdb=" N GLY f 651 " --> pdb=" O GLY f 647 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL f 652 " --> pdb=" O ALA f 648 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N VAL f 654 " --> pdb=" O GLN f 650 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N GLY f 656 " --> pdb=" O VAL f 652 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N LEU f 659 " --> pdb=" O LEU f 655 " (cutoff:3.500A) Processing helix chain 'f' and resid 664 through 669 removed outlier: 5.332A pdb=" N ALA f 668 " --> pdb=" O GLU f 664 " (cutoff:3.500A) Processing helix chain 'f' and resid 671 through 679 removed outlier: 4.949A pdb=" N PHE f 675 " --> pdb=" O ALA f 671 " (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: 4.303A 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 714 removed outlier: 4.652A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N SER f 711 " --> pdb=" O LEU f 707 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LYS f 712 " --> pdb=" O ASP f 708 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 4.029A pdb=" N MET f 729 " --> pdb=" O SER f 725 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 755 removed outlier: 4.190A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N HIS f 752 " --> pdb=" O LEU f 748 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ASP f 755 " --> pdb=" O TYR f 751 " (cutoff:3.500A) Processing helix chain 'f' and resid 773 through 786 removed outlier: 6.545A pdb=" N THR f 777 " --> pdb=" O LYS f 773 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU f 778 " --> pdb=" O GLY f 774 " (cutoff:3.500A) Proline residue: f 780 - end of helix removed outlier: 5.604A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 795 through 801 removed outlier: 4.259A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 64 removed outlier: 3.800A pdb=" N LYS A 46 " --> pdb=" O SER A 42 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LYS A 57 " --> pdb=" O GLN A 53 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLY A 64 " --> pdb=" O ASN A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 83 removed outlier: 4.062A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 5.524A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N LEU A 80 " --> pdb=" O ALA A 76 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N ALA A 81 " --> pdb=" O LEU A 77 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ALA A 82 " --> pdb=" O TRP A 78 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ASP A 83 " --> pdb=" O ASP A 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 74 through 83' Processing helix chain 'A' and resid 84 through 89 Processing helix chain 'A' and resid 158 through 165 removed outlier: 3.880A pdb=" N THR A 162 " --> pdb=" O ASP A 158 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 3.744A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.055A 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: 4.224A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) removed outlier: 4.457A 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: 4.781A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.583A pdb=" N ALA A 228 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 246 removed outlier: 4.238A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.584A 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: 3.633A pdb=" N ARG A 255 " --> pdb=" O GLY A 251 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N MET A 256 " --> pdb=" O GLU A 252 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 5.477A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.205A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 307 removed outlier: 4.184A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR A 298 " --> pdb=" O GLU A 294 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 347 through 360 removed outlier: 6.321A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.454A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.544A 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: 3.591A pdb=" N MET A 394 " --> pdb=" O THR A 390 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 removed outlier: 3.893A pdb=" N LYS A 415 " --> pdb=" O GLU A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 426 through 432 removed outlier: 3.913A pdb=" N THR A 431 " --> pdb=" O PRO A 427 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR A 432 " --> pdb=" O ARG A 428 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 423 removed outlier: 3.940A pdb=" N ALA A 421 " --> pdb=" O LYS A 418 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N LYS A 422 " --> pdb=" O SER A 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 86 removed outlier: 3.750A pdb=" N GLU B 75 " --> pdb=" O TYR B 71 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N ASN B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N GLN B 82 " --> pdb=" O PHE B 78 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLN B 84 " --> pdb=" O ARG B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 5.339A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 175 removed outlier: 4.147A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 4.421A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 4.072A 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: 6.034A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) removed outlier: 3.566A 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: 5.359A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.733A pdb=" N ALA B 236 " --> pdb=" O LYS B 232 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 3.827A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 4.951A 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: 3.945A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 293 removed outlier: 4.683A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS B 293 " --> pdb=" O ALA B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 318 removed outlier: 3.623A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.749A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 357 through 370 removed outlier: 3.735A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 387 removed outlier: 3.629A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N MET B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.584A pdb=" N ILE B 395 " --> pdb=" O SER B 391 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 427 removed outlier: 3.764A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU B 424 " --> pdb=" O LYS B 420 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 24 Processing helix chain 'C' and resid 29 through 65 removed outlier: 4.596A pdb=" N LEU C 33 " --> pdb=" O GLU C 29 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ILE C 34 " --> pdb=" O GLU C 30 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ALA C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LEU C 52 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLU C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 4.874A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 142 removed outlier: 3.589A pdb=" N SER C 136 " --> pdb=" O ASP C 132 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N LEU C 137 " --> pdb=" O PRO C 133 " (cutoff:3.500A) Processing helix chain 'C' and resid 147 through 152 removed outlier: 4.117A pdb=" N ILE C 151 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 6.064A 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: 3.646A pdb=" N VAL C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 4.778A 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: 3.864A pdb=" N GLU C 176 " --> pdb=" O PRO C 172 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.512A pdb=" N ALA C 204 " --> pdb=" O ALA C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 225 removed outlier: 4.477A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE C 224 " --> pdb=" O VAL C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 232 through 242 removed outlier: 4.351A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 283 removed outlier: 3.519A pdb=" N LEU C 274 " --> pdb=" O GLN C 270 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLN C 279 " --> pdb=" O GLU C 275 " (cutoff:3.500A) removed outlier: 5.386A pdb=" N GLY C 282 " --> pdb=" O ASN C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 Processing helix chain 'C' and resid 321 through 334 removed outlier: 3.682A pdb=" N LEU C 326 " --> pdb=" O GLU C 322 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASP C 327 " --> pdb=" O GLU C 323 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ILE C 328 " --> pdb=" O ALA C 324 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU C 329 " --> pdb=" O ARG C 325 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG C 334 " --> pdb=" O LYS C 330 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.678A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) removed outlier: 3.608A 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: 4.014A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU C 365 " --> pdb=" O GLY C 361 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLY C 367 " --> pdb=" O CYS C 363 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N MET C 368 " --> pdb=" O THR C 364 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR C 369 " --> pdb=" O GLU C 365 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA C 370 " --> pdb=" O ALA C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 397 removed outlier: 4.022A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLU C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N LYS C 389 " --> pdb=" O MET C 385 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N LYS C 397 " --> pdb=" O LYS C 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 4.688A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS D 45 " --> pdb=" O TYR D 41 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N LEU D 47 " --> pdb=" O ARG D 43 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N GLU D 50 " --> pdb=" O LYS D 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N GLU D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N GLU D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N HIS D 74 " --> pdb=" O LYS D 70 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 4.524A pdb=" N LEU D 124 " --> pdb=" O ASP D 120 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N LYS D 125 " --> pdb=" O ARG D 121 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 120 through 125' Processing helix chain 'D' and resid 163 through 168 removed outlier: 3.964A pdb=" N ILE D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 5.220A 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: 3.644A pdb=" N GLN D 175 " --> pdb=" O ASP D 171 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLU D 182 " --> pdb=" O ARG D 178 " (cutoff:3.500A) removed outlier: 4.600A 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: 3.858A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 257 removed outlier: 4.008A pdb=" N VAL D 250 " --> pdb=" O MET D 246 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N PHE D 251 " --> pdb=" O VAL D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.378A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.290A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.615A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) Processing helix chain 'D' and resid 338 through 353 removed outlier: 3.989A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE D 344 " --> pdb=" O GLN D 340 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.705A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 366 removed outlier: 5.261A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 390 removed outlier: 4.462A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER D 377 " --> pdb=" O ALA D 373 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 3.826A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE D 407 " --> pdb=" O TYR D 403 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 83 removed outlier: 3.667A pdb=" N LYS D 80 " --> pdb=" O GLU D 77 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG D 81 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ILE D 82 " --> pdb=" O VAL D 79 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 237 removed outlier: 5.292A pdb=" N PHE D 235 " --> pdb=" O GLY D 232 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N VAL D 236 " --> pdb=" O SER D 233 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLN D 237 " --> pdb=" O GLU D 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 17 through 49 removed outlier: 3.730A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY E 24 " --> pdb=" O LYS E 20 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU E 28 " --> pdb=" O GLY E 24 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LEU E 33 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LEU E 36 " --> pdb=" O GLN E 32 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N SER E 43 " --> pdb=" O GLN E 39 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ASP E 46 " --> pdb=" O LYS E 42 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N LYS E 48 " --> pdb=" O GLU E 44 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 3.887A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N LYS E 93 " --> pdb=" O LYS E 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 88 through 93' Processing helix chain 'E' and resid 116 through 125 removed outlier: 3.937A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 3.820A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 5.149A 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: 4.237A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 4.134A 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 Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.674A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 7.043A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 6.167A 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: 3.985A pdb=" N ILE E 215 " --> pdb=" O SER E 211 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N PHE E 219 " --> pdb=" O ILE E 215 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 266 removed outlier: 4.552A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP E 265 " --> pdb=" O LEU E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 removed outlier: 3.854A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 336 removed outlier: 4.044A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 4.545A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N ARG E 356 " --> pdb=" O MET E 352 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 380 removed outlier: 4.423A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP E 376 " --> pdb=" O ARG E 372 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) Processing helix chain 'F' and resid 46 through 84 removed outlier: 3.904A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N ILE F 73 " --> pdb=" O MET F 69 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N LYS F 74 " --> pdb=" O LYS F 70 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLU F 75 " --> pdb=" O ASP F 71 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU F 78 " --> pdb=" O LYS F 74 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.363A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 5.174A 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: 3.712A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.140A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 4.715A 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: 3.507A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE F 202 " --> pdb=" O LEU F 198 " (cutoff:3.500A) removed outlier: 3.772A 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: 3.815A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 245 removed outlier: 5.174A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N LYS F 245 " --> pdb=" O ALA F 241 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 4.673A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 318 removed outlier: 5.838A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 4.021A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) removed outlier: 3.589A 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: 6.154A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N MET F 366 " --> pdb=" O ARG F 362 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 4.473A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.793A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA F 407 " --> pdb=" O ALA F 403 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LEU F 408 " --> pdb=" O GLY F 404 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.700A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU F 425 " --> pdb=" O MET F 421 " (cutoff:3.500A) Processing helix chain 'F' and resid 288 through 293 removed outlier: 5.150A pdb=" N THR F 293 " --> pdb=" O LEU F 288 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 288 through 293' Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.492A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 4.603A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 5.541A 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: 3.727A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 129 removed outlier: 3.697A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N ALA G 129 " --> pdb=" O TYR G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 3.689A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 4.166A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 4.859A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 36 removed outlier: 4.493A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA g 31 " --> pdb=" O TYR g 27 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 4.603A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 5.541A 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: 3.727A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 129 removed outlier: 3.697A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N ALA g 129 " --> pdb=" O TYR g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 3.688A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 4.167A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 4.859A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.764A pdb=" N ALA H 27 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.302A pdb=" N VAL H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N HIS H 63 " --> pdb=" O GLU H 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 58 through 63' Processing helix chain 'H' and resid 80 through 101 removed outlier: 3.806A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.732A pdb=" N ARG H 113 " --> pdb=" O GLN H 109 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER H 116 " --> pdb=" O GLN H 112 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 removed outlier: 4.036A pdb=" N THR H 172 " --> pdb=" O VAL H 168 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 199 removed outlier: 3.682A pdb=" N GLU H 197 " --> pdb=" O LEU H 193 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 209 removed outlier: 4.388A pdb=" N ILE H 208 " --> pdb=" O THR H 204 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N GLU H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 204 through 209' Processing helix chain 'H' and resid 222 through 233 removed outlier: 4.741A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.764A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 63 removed outlier: 4.302A pdb=" N VAL h 62 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N HIS h 63 " --> pdb=" O GLU h 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 58 through 63' Processing helix chain 'h' and resid 80 through 101 removed outlier: 3.805A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.731A pdb=" N ARG h 113 " --> pdb=" O GLN h 109 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SER h 116 " --> pdb=" O GLN h 112 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 removed outlier: 4.035A pdb=" N THR h 172 " --> pdb=" O VAL h 168 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.681A pdb=" N GLU h 197 " --> pdb=" O LEU h 193 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 209 removed outlier: 4.389A pdb=" N ILE h 208 " --> pdb=" O THR h 204 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N GLU h 209 " --> pdb=" O GLU h 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 204 through 209' Processing helix chain 'h' and resid 222 through 233 removed outlier: 4.741A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 7 removed outlier: 3.973A pdb=" N ASP I 6 " --> pdb=" O SER I 2 " (cutoff:3.500A) removed outlier: 5.866A 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: 4.314A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 4.055A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASN I 88 " --> pdb=" O ASN I 84 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.627A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.653A pdb=" N MET I 174 " --> pdb=" O ALA I 170 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN I 177 " --> pdb=" O SER I 173 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.194A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.851A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.597A 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: 3.973A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU I 243 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 7 removed outlier: 3.973A pdb=" N ASP i 6 " --> pdb=" O SER i 2 " (cutoff:3.500A) removed outlier: 5.866A 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: 4.315A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 4.055A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN i 88 " --> pdb=" O ASN i 84 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE i 93 " --> pdb=" O GLU i 89 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.627A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 179 removed outlier: 3.652A pdb=" N MET i 174 " --> pdb=" O ALA i 170 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN i 177 " --> pdb=" O SER i 173 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.195A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.852A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.597A 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: 3.974A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU i 236 " --> pdb=" O GLU i 232 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU i 243 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 29 removed outlier: 3.670A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.890A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 3.804A pdb=" N ARG J 117 " --> pdb=" O SER J 113 " (cutoff:3.500A) removed outlier: 5.997A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 4.675A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 183 removed outlier: 4.657A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLU J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 4.834A 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: 4.099A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.125A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 29 removed outlier: 3.669A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.890A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.804A pdb=" N ARG j 117 " --> pdb=" O SER j 113 " (cutoff:3.500A) removed outlier: 5.997A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 4.675A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 183 removed outlier: 4.657A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLU j 182 " --> pdb=" O ASP j 178 " (cutoff:3.500A) removed outlier: 4.834A 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: 4.039A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 240 removed outlier: 4.125A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 34 removed outlier: 5.798A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 103 removed outlier: 3.935A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 122 removed outlier: 4.164A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.605A pdb=" N SER K 179 " --> pdb=" O GLU K 175 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.422A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.072A 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 233 through 241 removed outlier: 5.302A pdb=" N VAL K 237 " --> pdb=" O GLU K 233 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE K 238 " --> pdb=" O LEU K 234 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 34 removed outlier: 5.798A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 103 removed outlier: 3.936A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 122 removed outlier: 4.165A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.605A pdb=" N SER k 179 " --> pdb=" O GLU k 175 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.420A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.071A 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 233 through 241 removed outlier: 5.302A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE k 238 " --> pdb=" O LEU k 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 33 removed outlier: 4.027A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N SER L 33 " --> pdb=" O VAL L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 100 removed outlier: 4.433A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 123 removed outlier: 3.549A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix removed outlier: 3.685A pdb=" N ARG L 122 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N TYR L 123 " --> pdb=" O PRO L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 165 through 180 removed outlier: 3.664A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 184 through 199 removed outlier: 3.746A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Processing helix chain 'L' and resid 226 through 233 Proline residue: L 231 - end of helix Processing helix chain 'l' and resid 19 through 33 removed outlier: 4.028A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N SER l 33 " --> pdb=" O VAL l 29 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 100 removed outlier: 4.434A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 123 removed outlier: 3.549A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix removed outlier: 3.685A pdb=" N ARG l 122 " --> pdb=" O ILE l 118 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N TYR l 123 " --> pdb=" O PRO l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 165 through 180 removed outlier: 3.663A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 184 through 199 removed outlier: 3.746A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 233 removed outlier: 5.234A pdb=" N SER l 230 " --> pdb=" O ASP l 226 " (cutoff:3.500A) Proline residue: l 231 - end of helix No H-bonds generated for 'chain 'l' and resid 226 through 233' Processing helix chain 'M' and resid 20 through 34 removed outlier: 3.827A pdb=" N GLU M 24 " --> pdb=" O VAL M 20 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA M 29 " --> pdb=" O TYR M 25 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 Processing helix chain 'M' and resid 107 through 124 removed outlier: 3.903A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 180 removed outlier: 5.306A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 201 removed outlier: 5.101A pdb=" N VAL M 190 " --> pdb=" O CYS M 186 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE M 197 " --> pdb=" O VAL M 193 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 240 removed outlier: 4.585A pdb=" N LYS M 240 " --> pdb=" O GLU M 236 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.827A pdb=" N GLU m 24 " --> pdb=" O VAL m 20 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA m 29 " --> pdb=" O TYR m 25 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 Processing helix chain 'm' and resid 107 through 124 removed outlier: 3.902A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 180 removed outlier: 5.306A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 186 through 201 removed outlier: 5.100A pdb=" N VAL m 190 " --> pdb=" O CYS m 186 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE m 197 " --> pdb=" O VAL m 193 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 240 removed outlier: 4.586A pdb=" N LYS m 240 " --> pdb=" O GLU m 236 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 Processing helix chain 'N' and resid 75 through 91 Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.708A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 Processing helix chain 'n' and resid 48 through 71 Processing helix chain 'n' and resid 75 through 91 Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.707A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 Processing helix chain 'O' and resid 48 through 71 Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.724A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.681A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.671A pdb=" N GLY O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.724A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.681A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.670A pdb=" N GLY o 162 " --> pdb=" O ALA o 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 3.532A pdb=" N TYR P 6 " --> pdb=" O SER P 2 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.571A 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: 3.766A pdb=" N ALA P 64 " --> pdb=" O VAL P 60 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.780A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 153 removed outlier: 3.546A pdb=" N MET P 149 " --> pdb=" O GLN P 145 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.802A pdb=" N ASP P 176 " --> pdb=" O LEU P 172 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 3.531A pdb=" N TYR p 6 " --> pdb=" O SER p 2 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.571A 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: 3.767A pdb=" N ALA p 64 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.781A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 153 removed outlier: 3.546A pdb=" N MET p 149 " --> pdb=" O GLN p 145 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.801A pdb=" N ASP p 176 " --> pdb=" O LEU p 172 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 72 removed outlier: 4.399A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN Q 63 " --> pdb=" O TYR Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.500A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.680A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU Q 143 " --> pdb=" O THR Q 139 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.513A pdb=" N GLU Q 158 " --> pdb=" O GLU Q 154 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 50 through 72 removed outlier: 4.399A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASN q 63 " --> pdb=" O TYR q 59 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 3.501A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.680A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU q 143 " --> pdb=" O THR q 139 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.513A pdb=" N GLU q 158 " --> pdb=" O GLU q 154 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.619A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 4.159A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.709A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 Processing helix chain 'R' and resid 191 through 200 Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.619A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 4.160A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.709A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 Processing helix chain 'r' and resid 191 through 200 Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.812A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.831A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.509A 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 Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.922A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.812A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.830A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.508A 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 Processing helix chain 's' and resid 167 through 186 removed outlier: 3.922A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.541A pdb=" N PHE T 60 " --> pdb=" O ASP T 56 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLU T 74 " --> pdb=" O MET T 70 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.882A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 157 removed outlier: 4.064A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.515A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 180 Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.730A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.556A 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: 3.541A pdb=" N PHE t 60 " --> pdb=" O ASP t 56 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLU t 74 " --> pdb=" O MET t 70 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.881A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 157 removed outlier: 4.063A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.515A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 Processing helix chain 't' and resid 209 through 215 removed outlier: 4.730A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.557A 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 881 through 884 removed outlier: 3.734A pdb=" N ALA U 882 " --> pdb=" O VAL U 788 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N THR U 786 " --> pdb=" O VAL U 884 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'V' and resid 449 through 452 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'W' and resid 404 through 408 removed outlier: 4.045A pdb=" N ASP W 407 " --> pdb=" O ILE W 412 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ILE W 412 " --> pdb=" O ASP W 407 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'X' and resid 376 through 379 No H-bonds generated for sheet with id= 4 Processing sheet with id= 5, first strand: chain 'Y' and resid 345 through 349 removed outlier: 3.964A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'Z' and resid 8 through 11 Processing sheet with id= 7, first strand: chain 'Z' and resid 52 through 55 Processing sheet with id= 8, first strand: chain 'Z' and resid 120 through 125 removed outlier: 4.917A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASP Z 125 " --> pdb=" O PRO Z 134 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ALA Z 137 " --> pdb=" O VAL Z 158 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'a' and resid 321 through 326 removed outlier: 6.448A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'b' and resid 6 through 10 removed outlier: 3.831A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'b' and resid 107 through 114 removed outlier: 3.542A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE b 109 " --> pdb=" O ASN b 137 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE b 140 " --> pdb=" O HIS b 169 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N VAL b 173 " --> pdb=" O ASN b 142 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'c' and resid 29 through 33 removed outlier: 4.946A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N VAL c 67 " --> pdb=" O GLN c 30 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'c' and resid 159 through 163 removed outlier: 4.706A pdb=" N ALA c 159 " --> pdb=" O ILE c 203 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N HIS c 199 " --> pdb=" O ILE c 163 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'f' and resid 848 through 851 removed outlier: 4.541A pdb=" N GLN f 848 " --> pdb=" O PRO f 827 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR f 863 " --> pdb=" O GLN f 826 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'A' and resid 96 through 99 removed outlier: 3.631A pdb=" N VAL A 140 " --> pdb=" O THR A 99 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'A' and resid 111 through 114 removed outlier: 3.897A pdb=" N PHE A 121 " --> pdb=" O ILE A 113 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'A' and resid 236 through 240 removed outlier: 4.232A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N VAL A 212 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 107 through 112 removed outlier: 3.527A pdb=" N SER B 108 " --> pdb=" O LEU B 152 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'B' and resid 245 through 250 removed outlier: 3.708A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'C' and resid 94 through 98 removed outlier: 7.222A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ARG C 113 " --> pdb=" O LEU C 127 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'C' and resid 209 through 214 removed outlier: 4.581A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N ASN C 296 " --> pdb=" O GLU C 250 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LYS C 184 " --> pdb=" O ILE C 289 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG C 313 " --> pdb=" O GLY C 185 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 87 through 91 removed outlier: 4.584A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 99 through 105 removed outlier: 8.849A pdb=" N ASN D 99 " --> pdb=" O ILE D 115 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ILE D 115 " --> pdb=" O ASN D 99 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N SER D 109 " --> pdb=" O SER D 105 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'D' and resid 226 through 230 removed outlier: 4.478A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ASP D 265 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 78 through 82 removed outlier: 7.541A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE E 56 " --> pdb=" O LEU E 100 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'E' and resid 194 through 198 removed outlier: 5.456A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N LYS E 168 " --> pdb=" O VAL E 273 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 95 through 98 removed outlier: 4.134A pdb=" N CYS F 121 " --> pdb=" O LEU F 97 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'F' and resid 246 through 252 removed outlier: 3.885A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N LYS F 221 " --> pdb=" O VAL F 326 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N VAL F 328 " --> pdb=" O LYS F 221 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'F' and resid 121 through 126 Processing sheet with id= 30, first strand: chain 'G' and resid 68 through 72 removed outlier: 5.905A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N VAL G 151 " --> pdb=" O PHE G 163 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N CYS G 161 " --> pdb=" O LYS G 153 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N TYR G 159 " --> pdb=" O ASP G 155 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.536A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'g' and resid 68 through 72 removed outlier: 5.905A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N VAL g 151 " --> pdb=" O PHE g 163 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N CYS g 161 " --> pdb=" O LYS g 153 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N TYR g 159 " --> pdb=" O ASP g 155 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.535A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'H' and resid 35 through 39 removed outlier: 3.612A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.636A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'h' and resid 35 through 39 removed outlier: 3.611A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.636A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.063A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU I 134 " --> pdb=" O SER I 150 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY I 138 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'I' and resid 160 through 164 removed outlier: 6.280A pdb=" N LYS I 160 " --> pdb=" O LEU I 38 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N CYS I 34 " --> pdb=" O ILE I 164 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.062A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU i 134 " --> pdb=" O SER i 150 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY i 138 " --> pdb=" O GLN i 146 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ASN i 155 " --> pdb=" O ASP i 151 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'i' and resid 160 through 164 removed outlier: 6.279A pdb=" N LYS i 160 " --> pdb=" O LEU i 38 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N CYS i 34 " --> pdb=" O ILE i 164 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.671A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N ASN J 68 " --> pdb=" O PHE J 136 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'J' and resid 158 through 162 removed outlier: 3.508A pdb=" N ASN J 159 " --> pdb=" O GLY J 34 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'j' and resid 62 through 65 removed outlier: 6.670A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N ASN j 68 " --> pdb=" O PHE j 136 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.507A pdb=" N ASN j 159 " --> pdb=" O GLY j 34 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'K' and resid 67 through 70 removed outlier: 3.517A pdb=" N VAL K 68 " --> pdb=" O CYS K 76 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N HIS K 73 " --> pdb=" O VAL K 146 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N LEU K 153 " --> pdb=" O CYS K 165 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N THR K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'K' and resid 167 through 171 removed outlier: 4.689A pdb=" N LEU K 217 " --> pdb=" O PHE K 229 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'k' and resid 67 through 70 removed outlier: 3.518A pdb=" N VAL k 68 " --> pdb=" O CYS k 76 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N HIS k 73 " --> pdb=" O VAL k 146 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N LEU k 153 " --> pdb=" O CYS k 165 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'k' and resid 167 through 171 removed outlier: 4.689A pdb=" N LEU k 217 " --> pdb=" O PHE k 229 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'L' and resid 63 through 66 removed outlier: 6.363A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N CYS L 148 " --> pdb=" O ASN L 152 " (cutoff:3.500A) removed outlier: 4.455A 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: 4.625A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'l' and resid 63 through 66 removed outlier: 6.364A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N CYS l 148 " --> pdb=" O ASN l 152 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ASN l 152 " --> pdb=" O CYS l 148 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'l' and resid 158 through 162 removed outlier: 4.625A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.520A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'M' and resid 162 through 166 removed outlier: 5.106A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLU M 50 " --> pdb=" O THR M 35 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N ALA M 208 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'm' and resid 66 through 69 removed outlier: 3.520A pdb=" N MET m 75 " --> pdb=" O PHE m 67 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'm' and resid 162 through 166 removed outlier: 5.105A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLU m 50 " --> pdb=" O THR m 35 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N ALA m 208 " --> pdb=" O VAL m 53 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.575A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.492A 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: 6.245A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.575A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.244A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.253A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 5.742A 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: 6.576A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.253A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.577A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.520A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.519A 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: 6.171A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.520A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.171A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.499A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.682A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.706A 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: 4.167A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG Q 19 " --> pdb=" O THR Q 177 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N THR Q 177 " --> pdb=" O ARG Q 19 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N VAL Q 180 " --> pdb=" O LEU Q 191 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.499A 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: 3.706A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'q' and resid 129 through 132 removed outlier: 4.167A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG q 19 " --> pdb=" O THR q 177 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N THR q 177 " --> pdb=" O ARG q 19 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N VAL q 180 " --> pdb=" O LEU q 191 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'R' and resid 34 through 37 removed outlier: 6.107A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N ASN R 119 " --> pdb=" O ASP R 115 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.311A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 5.558A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY R 183 " --> pdb=" O ARG R 180 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'r' and resid 34 through 37 removed outlier: 6.106A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ASN r 119 " --> pdb=" O ASP r 115 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.311A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 5.559A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.182A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'S' and resid 49 through 56 removed outlier: 6.833A 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: 5.791A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY S 202 " --> pdb=" O THR S 199 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 's' and resid 49 through 56 removed outlier: 6.833A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 's' and resid 135 through 139 removed outlier: 5.791A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY s 202 " --> pdb=" O THR s 199 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'T' and resid 42 through 45 removed outlier: 4.421A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THR T 109 " --> pdb=" O SER T 54 " (cutoff:3.500A) removed outlier: 4.533A 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: 4.609A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 't' and resid 42 through 45 removed outlier: 4.421A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THR t 109 " --> pdb=" O SER t 54 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N VAL t 130 " --> pdb=" O ASP t 126 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 't' and resid 136 through 139 removed outlier: 4.610A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) 4930 hydrogen bonds defined for protein. 14679 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 47.76 Time building geometry restraints manager: 35.13 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 32334 1.34 - 1.46: 19685 1.46 - 1.58: 52460 1.58 - 1.70: 26 1.70 - 1.82: 1001 Bond restraints: 105506 Sorted by residual: bond pdb=" C4 ATP E 401 " pdb=" C5 ATP E 401 " ideal model delta sigma weight residual 1.388 1.471 -0.083 1.00e-02 1.00e+04 6.95e+01 bond pdb=" C4 ATP B 501 " pdb=" C5 ATP B 501 " ideal model delta sigma weight residual 1.388 1.471 -0.083 1.00e-02 1.00e+04 6.85e+01 bond pdb=" C4 ATP D 501 " pdb=" C5 ATP D 501 " ideal model delta sigma weight residual 1.388 1.468 -0.080 1.00e-02 1.00e+04 6.37e+01 bond pdb=" C4 ATP A 501 " pdb=" C5 ATP A 501 " ideal model delta sigma weight residual 1.388 1.466 -0.078 1.00e-02 1.00e+04 6.11e+01 bond pdb=" C5 ATP E 401 " pdb=" C6 ATP E 401 " ideal model delta sigma weight residual 1.409 1.482 -0.073 1.00e-02 1.00e+04 5.37e+01 ... (remaining 105501 not shown) Histogram of bond angle deviations from ideal: 93.78 - 102.39: 453 102.39 - 111.00: 37370 111.00 - 119.61: 53604 119.61 - 128.21: 50658 128.21 - 136.82: 652 Bond angle restraints: 142737 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 139.87 119.54 20.33 1.00e+00 1.00e+00 4.13e+02 angle pdb=" PA ATP D 501 " pdb=" O3A ATP D 501 " pdb=" PB ATP D 501 " ideal model delta sigma weight residual 136.83 117.10 19.73 1.00e+00 1.00e+00 3.89e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 120.25 19.62 1.00e+00 1.00e+00 3.85e+02 angle pdb=" PB ATP E 401 " pdb=" O3B ATP E 401 " pdb=" PG ATP E 401 " ideal model delta sigma weight residual 139.87 120.52 19.35 1.00e+00 1.00e+00 3.75e+02 angle pdb=" PB ATP B 501 " pdb=" O3B ATP B 501 " pdb=" PG ATP B 501 " ideal model delta sigma weight residual 139.87 120.67 19.20 1.00e+00 1.00e+00 3.69e+02 ... (remaining 142732 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.46: 62310 26.46 - 52.91: 1813 52.91 - 79.37: 163 79.37 - 105.82: 6 105.82 - 132.28: 2 Dihedral angle restraints: 64294 sinusoidal: 25539 harmonic: 38755 Sorted by residual: dihedral pdb=" CB CYS A 236 " pdb=" SG CYS A 236 " pdb=" SG CYS A 270 " pdb=" CB CYS A 270 " ideal model delta sinusoidal sigma weight residual -86.00 -159.80 73.80 1 1.00e+01 1.00e-02 6.92e+01 dihedral pdb=" N LYS D 125 " pdb=" C LYS D 125 " pdb=" CA LYS D 125 " pdb=" CB LYS D 125 " ideal model delta harmonic sigma weight residual 122.80 139.15 -16.35 0 2.50e+00 1.60e-01 4.28e+01 dihedral pdb=" O2A ADP F 501 " pdb=" O3A ADP F 501 " pdb=" PA ADP F 501 " pdb=" PB ADP F 501 " ideal model delta sinusoidal sigma weight residual -60.00 72.28 -132.28 1 2.00e+01 2.50e-03 4.01e+01 ... (remaining 64291 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.161: 16037 0.161 - 0.321: 196 0.321 - 0.482: 9 0.482 - 0.642: 3 0.642 - 0.803: 1 Chirality restraints: 16246 Sorted by residual: chirality pdb=" CA LYS D 125 " pdb=" N LYS D 125 " pdb=" C LYS D 125 " pdb=" CB LYS D 125 " both_signs ideal model delta sigma weight residual False 2.51 1.71 0.80 2.00e-01 2.50e+01 1.61e+01 chirality pdb=" CA ASP L 226 " pdb=" N ASP L 226 " pdb=" C ASP L 226 " pdb=" CB ASP L 226 " both_signs ideal model delta sigma weight residual False 2.51 1.93 0.58 2.00e-01 2.50e+01 8.29e+00 chirality pdb=" CA GLN f 650 " pdb=" N GLN f 650 " pdb=" C GLN f 650 " pdb=" CB GLN f 650 " both_signs ideal model delta sigma weight residual False 2.51 2.01 0.50 2.00e-01 2.50e+01 6.30e+00 ... (remaining 16243 not shown) Planarity restraints: 18460 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU D 124 " 0.028 2.00e-02 2.50e+03 5.83e-02 3.40e+01 pdb=" C LEU D 124 " -0.101 2.00e-02 2.50e+03 pdb=" O LEU D 124 " 0.040 2.00e-02 2.50e+03 pdb=" N LYS D 125 " 0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP f 280 " 0.025 2.00e-02 2.50e+03 5.37e-02 2.89e+01 pdb=" C ASP f 280 " -0.093 2.00e-02 2.50e+03 pdb=" O ASP f 280 " 0.036 2.00e-02 2.50e+03 pdb=" N ILE f 281 " 0.031 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PRO V 28 " 0.076 5.00e-02 4.00e+02 1.14e-01 2.07e+01 pdb=" N PRO V 29 " -0.197 5.00e-02 4.00e+02 pdb=" CA PRO V 29 " 0.058 5.00e-02 4.00e+02 pdb=" CD PRO V 29 " 0.063 5.00e-02 4.00e+02 ... (remaining 18457 not shown) Histogram of nonbonded interaction distances: 1.09 - 1.85: 47 1.85 - 2.62: 1541 2.62 - 3.38: 138890 3.38 - 4.14: 252021 4.14 - 4.90: 447417 Nonbonded interactions: 839916 Sorted by model distance: nonbonded pdb=" O ARG V 241 " pdb=" OE2 GLU C 29 " model vdw 1.092 3.040 nonbonded pdb=" CG2 VAL D 88 " pdb=" C LEU D 132 " model vdw 1.100 3.690 nonbonded pdb=" CG2 VAL D 88 " pdb=" CA LEU D 132 " model vdw 1.171 3.890 nonbonded pdb=" OH TYR C 24 " pdb=" O LEU D 40 " model vdw 1.176 2.440 nonbonded pdb=" O ARG V 241 " pdb=" CD GLU C 29 " model vdw 1.187 3.270 ... (remaining 839911 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' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.560 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: 11.170 Check model and map are aligned: 1.110 Set scattering table: 0.690 Process input model: 267.590 Find NCS groups from input model: 6.150 Set up NCS constraints: 1.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.580 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 292.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7192 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 : 0.005 0.083 105506 Z= 0.339 Angle : 1.055 20.333 142737 Z= 0.604 Chirality : 0.057 0.803 16246 Planarity : 0.007 0.114 18460 Dihedral : 11.725 132.275 39337 Min Nonbonded Distance : 1.092 Molprobity Statistics. All-atom Clashscore : 13.60 Ramachandran Plot: Outliers : 0.45 % Allowed : 8.57 % Favored : 90.98 % Rotamer: Outliers : 1.08 % Allowed : 5.29 % Favored : 93.63 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.57 (0.06), residues: 13243 helix: -3.30 (0.04), residues: 5670 sheet: -1.69 (0.11), residues: 1875 loop : -3.10 (0.07), residues: 5698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRP X 116 HIS 0.016 0.002 HIS M 120 PHE 0.037 0.003 PHE U 875 TYR 0.038 0.003 TYR C 148 ARG 0.021 0.001 ARG E 251 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2119 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 2000 time to evaluate : 9.097 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 11 LEU cc_start: 0.6205 (OUTLIER) cc_final: 0.5813 (pt) REVERT: U 43 ASP cc_start: 0.7587 (p0) cc_final: 0.6171 (m-30) REVERT: U 46 GLU cc_start: 0.5467 (pm20) cc_final: 0.5043 (tp30) REVERT: U 176 MET cc_start: -0.0488 (ttm) cc_final: -0.1005 (tpt) REVERT: U 182 LYS cc_start: 0.6340 (ttpt) cc_final: 0.5961 (mmtt) REVERT: U 185 MET cc_start: -0.1791 (tpt) cc_final: -0.2681 (tpp) REVERT: U 203 LYS cc_start: 0.8432 (mttp) cc_final: 0.8173 (tppt) REVERT: U 560 MET cc_start: 0.4491 (mmp) cc_final: 0.4213 (ttp) REVERT: U 620 GLU cc_start: 0.8408 (mt-10) cc_final: 0.8027 (mt-10) REVERT: U 708 GLN cc_start: 0.9277 (mm-40) cc_final: 0.9022 (mm-40) REVERT: W 16 MET cc_start: 0.4933 (mmt) cc_final: 0.3958 (mtp) REVERT: W 53 GLN cc_start: 0.9030 (tt0) cc_final: 0.8698 (tm-30) REVERT: W 60 MET cc_start: 0.8310 (tpt) cc_final: 0.8008 (ptt) REVERT: W 76 GLU cc_start: 0.7617 (mp0) cc_final: 0.7075 (pm20) REVERT: W 79 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7763 (mm-30) REVERT: W 177 MET cc_start: 0.8930 (OUTLIER) cc_final: 0.8659 (tmm) REVERT: W 179 LYS cc_start: 0.8589 (OUTLIER) cc_final: 0.7675 (pttt) REVERT: W 180 LYS cc_start: 0.8313 (mtmm) cc_final: 0.8090 (tttt) REVERT: W 245 LYS cc_start: 0.9133 (mmmt) cc_final: 0.8819 (tppt) REVERT: W 252 ASP cc_start: 0.7872 (t0) cc_final: 0.7311 (m-30) REVERT: W 366 MET cc_start: 0.9045 (mtt) cc_final: 0.8809 (mtt) REVERT: W 427 ASP cc_start: 0.9107 (m-30) cc_final: 0.8886 (m-30) REVERT: X 46 LYS cc_start: 0.4211 (tptm) cc_final: 0.3900 (mmtt) REVERT: X 136 LEU cc_start: 0.7769 (tp) cc_final: 0.7479 (mt) REVERT: X 173 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8701 (mt-10) REVERT: X 212 MET cc_start: 0.8471 (ttm) cc_final: 0.7782 (mmm) REVERT: X 252 LYS cc_start: 0.9443 (mtpp) cc_final: 0.9205 (mtmt) REVERT: X 253 TYR cc_start: 0.9017 (m-80) cc_final: 0.8550 (m-80) REVERT: X 256 LEU cc_start: 0.9647 (tm) cc_final: 0.9371 (pp) REVERT: X 416 ASN cc_start: 0.8750 (m-40) cc_final: 0.8436 (t0) REVERT: Y 104 MET cc_start: 0.9178 (ptp) cc_final: 0.8882 (ppp) REVERT: Y 196 GLN cc_start: 0.9479 (mm110) cc_final: 0.8998 (mp10) REVERT: Y 200 LEU cc_start: 0.8478 (mm) cc_final: 0.8264 (mm) REVERT: Y 282 MET cc_start: 0.8568 (ttm) cc_final: 0.8245 (ttm) REVERT: Y 299 MET cc_start: 0.8353 (mmm) cc_final: 0.6750 (mmt) REVERT: Z 45 LYS cc_start: 0.9393 (mmmt) cc_final: 0.9179 (pttm) REVERT: Z 121 LEU cc_start: 0.8758 (pp) cc_final: 0.8539 (pt) REVERT: Z 166 GLU cc_start: 0.9188 (tp30) cc_final: 0.8958 (pm20) REVERT: Z 269 VAL cc_start: 0.9447 (t) cc_final: 0.9106 (t) REVERT: Z 288 LYS cc_start: 0.7893 (mmpt) cc_final: 0.7499 (tptp) REVERT: a 260 ASP cc_start: 0.7702 (m-30) cc_final: 0.7290 (t0) REVERT: a 312 MET cc_start: 0.8795 (mtm) cc_final: 0.8498 (ptm) REVERT: a 363 MET cc_start: 0.9353 (tpt) cc_final: 0.8992 (ppp) REVERT: b 27 GLN cc_start: 0.9064 (tt0) cc_final: 0.8775 (tp-100) REVERT: b 31 ASP cc_start: 0.8702 (m-30) cc_final: 0.8212 (p0) REVERT: b 86 PHE cc_start: 0.8932 (t80) cc_final: 0.8598 (t80) REVERT: b 119 ASP cc_start: 0.4323 (t0) cc_final: 0.2804 (m-30) REVERT: c 32 TYR cc_start: 0.8939 (m-10) cc_final: 0.8316 (m-80) REVERT: c 57 MET cc_start: 0.8801 (mtp) cc_final: 0.8414 (mtp) REVERT: c 98 MET cc_start: 0.6963 (tpp) cc_final: 0.6519 (tpp) REVERT: c 167 MET cc_start: 0.6357 (ttm) cc_final: 0.5750 (ttm) REVERT: c 234 TYR cc_start: 0.7713 (t80) cc_final: 0.7149 (t80) REVERT: c 289 ASP cc_start: 0.9172 (t0) cc_final: 0.8720 (t0) REVERT: d 109 GLN cc_start: 0.8685 (mt0) cc_final: 0.8349 (pt0) REVERT: d 110 ASN cc_start: 0.7088 (t0) cc_final: 0.6456 (t0) REVERT: d 111 ARG cc_start: 0.7437 (mtm-85) cc_final: 0.6282 (mmt-90) REVERT: d 126 ASP cc_start: 0.8037 (m-30) cc_final: 0.7676 (p0) REVERT: d 172 ASP cc_start: 0.8853 (t0) cc_final: 0.8490 (m-30) REVERT: f 68 THR cc_start: 0.3285 (m) cc_final: 0.2923 (p) REVERT: f 113 MET cc_start: 0.0631 (tpt) cc_final: 0.0429 (mtm) REVERT: f 196 MET cc_start: -0.0387 (tmt) cc_final: -0.0685 (ttt) REVERT: f 306 GLU cc_start: 0.4197 (tp30) cc_final: 0.2956 (mm-30) REVERT: f 358 PHE cc_start: 0.5071 (m-10) cc_final: 0.4631 (t80) REVERT: f 393 ASP cc_start: 0.5362 (m-30) cc_final: 0.5093 (p0) REVERT: f 512 MET cc_start: -0.0426 (tpt) cc_final: -0.0675 (tpt) REVERT: f 822 VAL cc_start: 0.1655 (OUTLIER) cc_final: 0.1306 (p) REVERT: f 834 ASP cc_start: 0.1578 (t0) cc_final: 0.1224 (t0) REVERT: f 843 SER cc_start: 0.3348 (p) cc_final: 0.2675 (m) REVERT: f 879 ARG cc_start: 0.1906 (ttm110) cc_final: 0.1161 (tmt170) REVERT: A 70 THR cc_start: 0.8591 (t) cc_final: 0.8388 (p) REVERT: A 172 VAL cc_start: 0.7657 (t) cc_final: 0.7390 (t) REVERT: A 275 ASP cc_start: 0.9108 (t70) cc_final: 0.7207 (t0) REVERT: A 312 ARG cc_start: 0.6544 (OUTLIER) cc_final: 0.6185 (ptt-90) REVERT: A 347 ASP cc_start: 0.8613 (p0) cc_final: 0.7967 (t0) REVERT: A 353 HIS cc_start: 0.9392 (t-90) cc_final: 0.8982 (t70) REVERT: A 377 CYS cc_start: 0.9135 (m) cc_final: 0.8786 (p) REVERT: A 394 MET cc_start: 0.9118 (mmm) cc_final: 0.8498 (tpp) REVERT: B 74 MET cc_start: -0.3229 (mtp) cc_final: -0.3739 (mtt) REVERT: B 154 HIS cc_start: 0.9513 (t70) cc_final: 0.9173 (t70) REVERT: B 163 LEU cc_start: 0.9302 (tp) cc_final: 0.8970 (mt) REVERT: B 210 TYR cc_start: 0.9118 (m-10) cc_final: 0.8817 (m-80) REVERT: B 214 MET cc_start: 0.9019 (tpt) cc_final: 0.8473 (tpp) REVERT: B 292 THR cc_start: 0.8860 (p) cc_final: 0.8586 (p) REVERT: B 302 GLU cc_start: 0.8329 (mp0) cc_final: 0.7381 (tm-30) REVERT: B 303 ARG cc_start: 0.8791 (mtt90) cc_final: 0.8077 (mmt180) REVERT: B 312 LEU cc_start: 0.9850 (tp) cc_final: 0.9563 (pp) REVERT: B 324 ASP cc_start: 0.8770 (t0) cc_final: 0.8286 (p0) REVERT: B 342 ILE cc_start: 0.9398 (mm) cc_final: 0.9104 (pt) REVERT: B 365 PHE cc_start: 0.8907 (m-80) cc_final: 0.8602 (m-80) REVERT: C 72 TYR cc_start: 0.8972 (m-10) cc_final: 0.8482 (m-80) REVERT: C 120 SER cc_start: 0.9369 (m) cc_final: 0.9167 (p) REVERT: C 276 LEU cc_start: 0.9346 (mt) cc_final: 0.9124 (mt) REVERT: C 293 MET cc_start: 0.8503 (ttt) cc_final: 0.8146 (tmm) REVERT: D 151 ILE cc_start: 0.8462 (OUTLIER) cc_final: 0.8232 (mm) REVERT: D 246 MET cc_start: 0.9329 (ttt) cc_final: 0.9045 (ttt) REVERT: D 291 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8553 (mm-30) REVERT: D 308 ILE cc_start: 0.9447 (mt) cc_final: 0.9221 (pt) REVERT: D 368 ASP cc_start: 0.8673 (OUTLIER) cc_final: 0.8257 (t0) REVERT: E 107 ILE cc_start: 0.9748 (mt) cc_final: 0.9546 (mm) REVERT: E 108 MET cc_start: 0.8077 (mmt) cc_final: 0.7688 (mmm) REVERT: E 198 VAL cc_start: 0.7146 (t) cc_final: 0.6670 (t) REVERT: E 275 MET cc_start: 0.9003 (mtt) cc_final: 0.8313 (mpp) REVERT: E 379 LYS cc_start: 0.9445 (tttt) cc_final: 0.9239 (mmmt) REVERT: E 386 TYR cc_start: 0.8180 (m-10) cc_final: 0.7330 (m-10) REVERT: E 387 LYS cc_start: 0.8596 (mtpp) cc_final: 0.8291 (tmtt) REVERT: F 121 CYS cc_start: 0.8532 (m) cc_final: 0.8145 (m) REVERT: F 224 LEU cc_start: 0.9325 (tp) cc_final: 0.8931 (tt) REVERT: F 314 LEU cc_start: 0.8867 (mt) cc_final: 0.8620 (mt) REVERT: F 336 ASP cc_start: 0.8481 (p0) cc_final: 0.8265 (m-30) REVERT: F 396 CYS cc_start: 0.9494 (m) cc_final: 0.8751 (t) REVERT: G 96 TYR cc_start: 0.8725 (t80) cc_final: 0.8354 (t80) REVERT: G 131 MET cc_start: 0.8509 (mtt) cc_final: 0.7777 (ptp) REVERT: G 144 ASP cc_start: 0.8680 (t70) cc_final: 0.8459 (t0) REVERT: G 159 TYR cc_start: 0.7098 (t80) cc_final: 0.6644 (t80) REVERT: H 71 HIS cc_start: 0.8394 (p90) cc_final: 0.8157 (p-80) REVERT: H 229 TYR cc_start: 0.9049 (m-10) cc_final: 0.8628 (m-80) REVERT: I 72 MET cc_start: 0.9283 (ptp) cc_final: 0.8552 (ptm) REVERT: J 8 THR cc_start: 0.8826 (m) cc_final: 0.8310 (p) REVERT: J 90 GLU cc_start: 0.8831 (tp30) cc_final: 0.8235 (tp30) REVERT: J 129 ILE cc_start: 0.9222 (pt) cc_final: 0.8972 (mt) REVERT: J 200 GLN cc_start: 0.6458 (OUTLIER) cc_final: 0.6097 (mm-40) REVERT: K 103 TYR cc_start: 0.8612 (m-80) cc_final: 0.8388 (m-80) REVERT: K 202 LEU cc_start: 0.9611 (mt) cc_final: 0.9260 (mt) REVERT: K 240 ASP cc_start: 0.8481 (m-30) cc_final: 0.8162 (m-30) REVERT: L 6 TYR cc_start: 0.8066 (m-80) cc_final: 0.6740 (m-80) REVERT: L 91 GLU cc_start: 0.9361 (mm-30) cc_final: 0.9122 (mm-30) REVERT: L 132 LEU cc_start: 0.9073 (mt) cc_final: 0.8560 (tp) REVERT: L 172 LEU cc_start: 0.9425 (mt) cc_final: 0.9147 (mt) REVERT: M 117 MET cc_start: 0.9319 (mmp) cc_final: 0.8889 (ptm) REVERT: M 211 LEU cc_start: 0.7224 (tp) cc_final: 0.6972 (tp) REVERT: N 94 LEU cc_start: 0.8482 (mt) cc_final: 0.7540 (mm) REVERT: N 116 MET cc_start: 0.8748 (mtp) cc_final: 0.8416 (mtt) REVERT: N 119 MET cc_start: 0.8755 (ptm) cc_final: 0.7927 (ppp) REVERT: O 100 LEU cc_start: 0.9071 (tp) cc_final: 0.8689 (tp) REVERT: O 127 MET cc_start: 0.7945 (mmm) cc_final: 0.7703 (mtp) REVERT: O 146 MET cc_start: 0.7883 (mtm) cc_final: 0.7458 (mtt) REVERT: P 12 MET cc_start: 0.8709 (ttm) cc_final: 0.8116 (mtp) REVERT: P 42 ILE cc_start: 0.8120 (mt) cc_final: 0.7642 (mt) REVERT: P 45 MET cc_start: 0.9044 (mmt) cc_final: 0.8694 (mmm) REVERT: Q 1 MET cc_start: 0.8869 (tpt) cc_final: 0.8514 (tpp) REVERT: Q 37 LYS cc_start: 0.8904 (mtpm) cc_final: 0.8510 (tmtt) REVERT: Q 40 GLU cc_start: 0.9218 (mm-30) cc_final: 0.8865 (tm-30) REVERT: Q 61 GLN cc_start: 0.9475 (tt0) cc_final: 0.8701 (tt0) REVERT: Q 158 GLU cc_start: 0.9385 (pt0) cc_final: 0.9033 (tp30) REVERT: Q 162 LYS cc_start: 0.9123 (mtpt) cc_final: 0.8682 (ptpt) REVERT: R 81 LYS cc_start: 0.9270 (tptm) cc_final: 0.9036 (ttmt) REVERT: R 90 TYR cc_start: 0.9413 (m-80) cc_final: 0.9157 (m-80) REVERT: R 97 MET cc_start: 0.8275 (ttt) cc_final: 0.8037 (tmm) REVERT: R 100 MET cc_start: 0.6463 (mtm) cc_final: 0.6110 (mtp) REVERT: S 40 SER cc_start: 0.7767 (t) cc_final: 0.7167 (p) REVERT: S 46 LEU cc_start: 0.9258 (mt) cc_final: 0.8993 (mp) REVERT: S 52 ILE cc_start: 0.9403 (tt) cc_final: 0.9007 (mm) REVERT: S 91 MET cc_start: 0.8813 (ttp) cc_final: 0.8523 (mtp) REVERT: S 96 LEU cc_start: 0.8993 (mt) cc_final: 0.8572 (tp) REVERT: S 145 LEU cc_start: 0.8985 (mt) cc_final: 0.8645 (tp) REVERT: S 174 LEU cc_start: 0.9154 (tp) cc_final: 0.8763 (mt) REVERT: T 5 MET cc_start: 0.7901 (mmt) cc_final: 0.7502 (mmm) REVERT: T 25 ASP cc_start: 0.7728 (p0) cc_final: 0.6767 (p0) REVERT: T 119 GLU cc_start: 0.8321 (pt0) cc_final: 0.8071 (pp20) REVERT: T 127 MET cc_start: 0.7184 (ttp) cc_final: 0.5887 (ppp) REVERT: T 133 GLU cc_start: 0.8516 (mt-10) cc_final: 0.7939 (mm-30) REVERT: T 198 GLU cc_start: 0.8278 (mm-30) cc_final: 0.7848 (tm-30) REVERT: g 132 ARG cc_start: 0.8133 (ttp80) cc_final: 0.6820 (ttt-90) REVERT: h 4 ARG cc_start: 0.6978 (ppt90) cc_final: 0.5810 (mtm180) REVERT: h 7 SER cc_start: 0.9421 (m) cc_final: 0.9099 (p) REVERT: h 26 LEU cc_start: 0.8857 (mt) cc_final: 0.8518 (pp) REVERT: h 120 GLU cc_start: 0.9443 (tm-30) cc_final: 0.8876 (pt0) REVERT: i 12 PHE cc_start: 0.8030 (m-80) cc_final: 0.7582 (m-10) REVERT: i 69 ASN cc_start: 0.7259 (t0) cc_final: 0.5705 (t0) REVERT: i 72 MET cc_start: 0.8757 (ptp) cc_final: 0.7785 (ptp) REVERT: i 95 GLN cc_start: 0.9514 (mm-40) cc_final: 0.8901 (tp-100) REVERT: i 135 LEU cc_start: 0.9110 (mt) cc_final: 0.8879 (mt) REVERT: i 151 ASP cc_start: 0.8872 (m-30) cc_final: 0.8456 (m-30) REVERT: i 174 MET cc_start: 0.9296 (ttp) cc_final: 0.8541 (ptp) REVERT: i 178 ASP cc_start: 0.9003 (t0) cc_final: 0.8121 (p0) REVERT: j 3 TYR cc_start: 0.7309 (t80) cc_final: 0.6989 (t80) REVERT: j 16 LEU cc_start: 0.8864 (mt) cc_final: 0.8639 (mt) REVERT: j 21 TYR cc_start: 0.9528 (m-10) cc_final: 0.9238 (m-10) REVERT: j 56 GLU cc_start: 0.8960 (pm20) cc_final: 0.8735 (pm20) REVERT: j 90 GLU cc_start: 0.9431 (tp30) cc_final: 0.8685 (tp30) REVERT: k 59 MET cc_start: 0.8478 (ttp) cc_final: 0.8146 (ptm) REVERT: k 90 ASP cc_start: 0.9299 (t70) cc_final: 0.8690 (t0) REVERT: k 189 MET cc_start: 0.8652 (mmm) cc_final: 0.8276 (mmm) REVERT: l 6 TYR cc_start: 0.7918 (m-80) cc_final: 0.7672 (m-80) REVERT: l 9 ASP cc_start: 0.8597 (t70) cc_final: 0.8218 (t70) REVERT: l 132 LEU cc_start: 0.8766 (mt) cc_final: 0.8236 (tp) REVERT: l 159 MET cc_start: 0.7882 (mmm) cc_final: 0.7503 (mmm) REVERT: l 224 TYR cc_start: 0.8396 (m-80) cc_final: 0.7928 (m-80) REVERT: l 232 PHE cc_start: 0.9102 (m-10) cc_final: 0.8634 (m-80) REVERT: m 27 MET cc_start: 0.9421 (mtt) cc_final: 0.8970 (mmt) REVERT: m 47 PHE cc_start: 0.9166 (m-10) cc_final: 0.8875 (m-80) REVERT: m 75 MET cc_start: 0.8720 (ttm) cc_final: 0.7871 (ttp) REVERT: m 117 MET cc_start: 0.8953 (mmp) cc_final: 0.8438 (mmm) REVERT: m 135 PHE cc_start: 0.9068 (p90) cc_final: 0.8361 (p90) REVERT: m 136 MET cc_start: 0.9353 (mtp) cc_final: 0.8963 (mtt) REVERT: m 147 GLN cc_start: 0.8849 (mm-40) cc_final: 0.8215 (mp10) REVERT: m 173 LYS cc_start: 0.8997 (ptmt) cc_final: 0.8758 (pptt) REVERT: m 181 MET cc_start: 0.8860 (pmm) cc_final: 0.8416 (pmm) REVERT: m 212 GLU cc_start: 0.8171 (tt0) cc_final: 0.7707 (tt0) REVERT: n 119 MET cc_start: 0.8310 (ptm) cc_final: 0.7834 (ptt) REVERT: n 138 TYR cc_start: 0.9277 (t80) cc_final: 0.9039 (t80) REVERT: o 34 ILE cc_start: 0.9451 (mt) cc_final: 0.9211 (mm) REVERT: o 64 GLU cc_start: 0.9237 (tt0) cc_final: 0.8890 (tm-30) REVERT: o 127 MET cc_start: 0.8402 (mmm) cc_final: 0.7629 (mtp) REVERT: p 12 MET cc_start: 0.9078 (ttm) cc_final: 0.8834 (ttm) REVERT: p 31 GLN cc_start: 0.8926 (mt0) cc_final: 0.8171 (mm-40) REVERT: p 47 ASP cc_start: 0.9026 (m-30) cc_final: 0.8821 (p0) REVERT: p 71 LEU cc_start: 0.9551 (tp) cc_final: 0.9014 (tp) REVERT: p 88 MET cc_start: 0.9237 (ttp) cc_final: 0.8911 (tmm) REVERT: p 146 MET cc_start: 0.9173 (mtm) cc_final: 0.8729 (mtp) REVERT: p 158 MET cc_start: 0.5818 (mtp) cc_final: 0.5597 (ttm) REVERT: p 191 GLU cc_start: 0.8004 (pt0) cc_final: 0.7652 (pm20) REVERT: q 38 MET cc_start: 0.8500 (mpp) cc_final: 0.8233 (mpp) REVERT: q 61 GLN cc_start: 0.9191 (tt0) cc_final: 0.8737 (tm-30) REVERT: q 172 ILE cc_start: 0.8417 (pt) cc_final: 0.8197 (mm) REVERT: q 196 PHE cc_start: 0.8660 (m-80) cc_final: 0.7422 (m-80) REVERT: r 45 MET cc_start: 0.8945 (ttm) cc_final: 0.8506 (ttm) REVERT: r 52 CYS cc_start: 0.8678 (m) cc_final: 0.7215 (m) REVERT: r 65 ILE cc_start: 0.9152 (mt) cc_final: 0.8508 (mt) REVERT: r 67 GLU cc_start: 0.9320 (tt0) cc_final: 0.8962 (tp30) REVERT: r 71 LYS cc_start: 0.9194 (mtpp) cc_final: 0.8899 (tmtt) REVERT: r 102 CYS cc_start: 0.9376 (m) cc_final: 0.9082 (m) REVERT: r 105 ASP cc_start: 0.8791 (t0) cc_final: 0.8484 (t70) REVERT: s 18 GLU cc_start: 0.8737 (tp30) cc_final: 0.7812 (mp0) REVERT: s 40 SER cc_start: 0.7302 (t) cc_final: 0.6724 (p) REVERT: s 144 MET cc_start: 0.9133 (mtt) cc_final: 0.8926 (mmm) REVERT: t 5 MET cc_start: 0.8061 (mmt) cc_final: 0.7533 (mmp) REVERT: t 43 MET cc_start: 0.8264 (ttp) cc_final: 0.7995 (tmm) REVERT: t 64 LYS cc_start: 0.9569 (tttt) cc_final: 0.9341 (mtpt) REVERT: t 96 MET cc_start: 0.9209 (mmp) cc_final: 0.8371 (tpp) REVERT: t 127 MET cc_start: 0.8901 (ttp) cc_final: 0.7989 (ttp) REVERT: t 173 MET cc_start: 0.8482 (mmm) cc_final: 0.8073 (tpp) REVERT: t 214 MET cc_start: 0.8483 (mtt) cc_final: 0.7514 (tpt) outliers start: 119 outliers final: 41 residues processed: 2108 average time/residue: 1.0342 time to fit residues: 3715.0702 Evaluate side-chains 1040 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 990 time to evaluate : 9.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1112 optimal weight: 9.9990 chunk 998 optimal weight: 7.9990 chunk 553 optimal weight: 9.9990 chunk 340 optimal weight: 40.0000 chunk 673 optimal weight: 9.9990 chunk 533 optimal weight: 9.9990 chunk 1032 optimal weight: 7.9990 chunk 399 optimal weight: 2.9990 chunk 627 optimal weight: 3.9990 chunk 768 optimal weight: 5.9990 chunk 1195 optimal weight: 8.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 362 ASN ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 415 HIS U 421 GLN U 595 ASN ** U 647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 768 GLN ** U 876 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 78 HIS ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 168 GLN V 401 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 459 GLN W 99 GLN W 203 GLN W 236 HIS W 444 HIS ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 218 HIS X 333 GLN Y 280 GLN Y 291 HIS Y 344 HIS Y 363 ASN Y 388 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 194 GLN ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 277 ASN ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 169 HIS a 193 GLN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** 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** a 370 GLN b 79 GLN b 149 ASN b 169 HIS c 44 HIS c 128 ASN ** c 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN c 278 GLN d 15 ASN d 77 GLN d 116 HIS ** d 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 55 GLN f 12 GLN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 475 ASN f 614 HIS ** f 649 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 737 ASN f 752 HIS ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN B 306 GLN ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 133 HIS D 135 HIS ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 187 HIS ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 222 HIS D 312 ASN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 254 GLN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 321 GLN H 21 GLN ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 102 GLN ** I 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 85 ASN J 205 ASN K 155 HIS M 72 HIS O 62 ASN O 66 HIS O 165 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN R 70 ASN T 2 GLN T 81 HIS ** g 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 53 HIS ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 72 HIS n 28 ASN o 62 ASN o 66 HIS ** p 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 62 GLN r 85 ASN ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 69 GLN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 77 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7324 moved from start: 0.2753 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 105506 Z= 0.302 Angle : 0.762 13.312 142737 Z= 0.400 Chirality : 0.046 0.614 16246 Planarity : 0.006 0.103 18460 Dihedral : 7.201 138.988 14688 Min Nonbonded Distance : 1.833 Molprobity Statistics. All-atom Clashscore : 18.04 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.95 % Favored : 91.89 % Rotamer: Outliers : 0.11 % Allowed : 3.46 % Favored : 96.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.43 % Twisted General : 0.01 % 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: -2.95 (0.07), residues: 13243 helix: -1.44 (0.06), residues: 5811 sheet: -1.26 (0.12), residues: 1885 loop : -2.71 (0.08), residues: 5547 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP j 156 HIS 0.013 0.002 HIS C 90 PHE 0.042 0.002 PHE d 71 TYR 0.035 0.002 TYR f 439 ARG 0.036 0.001 ARG W 65 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1172 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 1160 time to evaluate : 8.958 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 43 ASP cc_start: 0.7336 (p0) cc_final: 0.6737 (m-30) REVERT: U 185 MET cc_start: -0.2134 (tpt) cc_final: -0.2632 (tpp) REVERT: U 244 MET cc_start: 0.1712 (ptp) cc_final: 0.0832 (tpt) REVERT: U 423 MET cc_start: 0.6489 (ttt) cc_final: 0.5876 (ptt) REVERT: U 560 MET cc_start: 0.3940 (mmp) cc_final: 0.3265 (mmp) REVERT: U 620 GLU cc_start: 0.8473 (mt-10) cc_final: 0.8205 (mt-10) REVERT: U 725 MET cc_start: 0.5893 (mmp) cc_final: 0.4681 (tpp) REVERT: V 139 MET cc_start: 0.7561 (mpp) cc_final: 0.7162 (pmm) REVERT: V 489 MET cc_start: 0.7119 (mmp) cc_final: 0.6845 (mtp) REVERT: W 16 MET cc_start: 0.5019 (mmt) cc_final: 0.4817 (mtp) REVERT: W 44 ILE cc_start: 0.8135 (tt) cc_final: 0.7882 (mp) REVERT: W 53 GLN cc_start: 0.8971 (tt0) cc_final: 0.8661 (tm-30) REVERT: W 104 MET cc_start: 0.7105 (mtm) cc_final: 0.6897 (mmm) REVERT: W 230 MET cc_start: 0.8181 (ttm) cc_final: 0.7955 (mtm) REVERT: W 245 LYS cc_start: 0.9376 (mmmt) cc_final: 0.9048 (tppt) REVERT: W 252 ASP cc_start: 0.8097 (t0) cc_final: 0.7424 (m-30) REVERT: W 366 MET cc_start: 0.9291 (mtt) cc_final: 0.8843 (mtt) REVERT: W 427 ASP cc_start: 0.9278 (m-30) cc_final: 0.9012 (p0) REVERT: X 173 GLU cc_start: 0.9110 (mt-10) cc_final: 0.8819 (mt-10) REVERT: X 212 MET cc_start: 0.8767 (ttm) cc_final: 0.7896 (mmm) REVERT: X 251 LEU cc_start: 0.9709 (tp) cc_final: 0.9484 (mt) REVERT: X 253 TYR cc_start: 0.9278 (m-80) cc_final: 0.8753 (m-80) REVERT: X 254 MET cc_start: 0.8488 (ptp) cc_final: 0.8268 (ptp) REVERT: X 395 LYS cc_start: 0.8312 (ptpp) cc_final: 0.8087 (mmmt) REVERT: X 416 ASN cc_start: 0.8530 (m-40) cc_final: 0.8162 (t0) REVERT: Y 73 MET cc_start: 0.6795 (ttm) cc_final: 0.6218 (ttt) REVERT: Y 104 MET cc_start: 0.9209 (ptp) cc_final: 0.9009 (ppp) REVERT: Y 200 LEU cc_start: 0.8769 (mm) cc_final: 0.8513 (mt) REVERT: Y 228 MET cc_start: 0.8449 (mtm) cc_final: 0.8016 (mtp) REVERT: Y 282 MET cc_start: 0.8518 (ttm) cc_final: 0.8154 (ttm) REVERT: Z 166 GLU cc_start: 0.9128 (tp30) cc_final: 0.8871 (pm20) REVERT: Z 269 VAL cc_start: 0.9380 (t) cc_final: 0.9127 (t) REVERT: a 312 MET cc_start: 0.8717 (mtm) cc_final: 0.8500 (ptm) REVERT: b 31 ASP cc_start: 0.8790 (m-30) cc_final: 0.8475 (p0) REVERT: b 86 PHE cc_start: 0.9002 (t80) cc_final: 0.8794 (t80) REVERT: b 119 ASP cc_start: 0.3187 (t0) cc_final: 0.2756 (m-30) REVERT: c 57 MET cc_start: 0.8861 (mtp) cc_final: 0.8488 (mtp) REVERT: c 95 MET cc_start: 0.9475 (mmp) cc_final: 0.8967 (mmm) REVERT: c 234 TYR cc_start: 0.7872 (t80) cc_final: 0.7377 (t80) REVERT: d 95 MET cc_start: 0.1201 (mmm) cc_final: 0.0818 (mmt) REVERT: d 110 ASN cc_start: 0.7045 (t0) cc_final: 0.6686 (t0) REVERT: d 111 ARG cc_start: 0.7568 (mtm-85) cc_final: 0.6955 (mpt180) REVERT: d 126 ASP cc_start: 0.8025 (m-30) cc_final: 0.7264 (p0) REVERT: d 172 ASP cc_start: 0.8810 (t0) cc_final: 0.8423 (m-30) REVERT: d 206 MET cc_start: 0.7399 (ptm) cc_final: 0.6857 (ttp) REVERT: e 67 MET cc_start: 0.8500 (mtm) cc_final: 0.8295 (mtt) REVERT: f 1 MET cc_start: 0.2045 (mmt) cc_final: 0.1677 (mmt) REVERT: f 113 MET cc_start: 0.0346 (tpt) cc_final: 0.0143 (mtm) REVERT: f 306 GLU cc_start: 0.4204 (tp30) cc_final: 0.3002 (mm-30) REVERT: f 340 MET cc_start: -0.0983 (ppp) cc_final: -0.1240 (ppp) REVERT: f 393 ASP cc_start: 0.5743 (m-30) cc_final: 0.4934 (t70) REVERT: f 407 MET cc_start: 0.2930 (mpp) cc_final: 0.2607 (mpp) REVERT: f 505 MET cc_start: 0.0430 (ttt) cc_final: -0.0343 (tpt) REVERT: f 845 ARG cc_start: 0.7575 (tpm170) cc_final: 0.7135 (ttt180) REVERT: A 275 ASP cc_start: 0.8587 (t70) cc_final: 0.8105 (t0) REVERT: A 332 MET cc_start: 0.9072 (tmm) cc_final: 0.8870 (tmm) REVERT: A 353 HIS cc_start: 0.9386 (t-90) cc_final: 0.9133 (t-170) REVERT: A 377 CYS cc_start: 0.8810 (m) cc_final: 0.8456 (p) REVERT: A 394 MET cc_start: 0.9231 (mmm) cc_final: 0.9023 (mmt) REVERT: A 430 MET cc_start: 0.9218 (ttp) cc_final: 0.8987 (ttp) REVERT: B 107 MET cc_start: 0.8205 (tpp) cc_final: 0.7836 (tpp) REVERT: B 154 HIS cc_start: 0.9479 (t70) cc_final: 0.9272 (t70) REVERT: B 164 MET cc_start: 0.8304 (mpp) cc_final: 0.8027 (mpp) REVERT: B 210 TYR cc_start: 0.9093 (m-10) cc_final: 0.8772 (m-80) REVERT: B 214 MET cc_start: 0.9132 (tpt) cc_final: 0.8546 (tpp) REVERT: B 302 GLU cc_start: 0.8390 (mp0) cc_final: 0.7554 (tm-30) REVERT: B 303 ARG cc_start: 0.8835 (mtt90) cc_final: 0.8290 (mmt180) REVERT: B 324 ASP cc_start: 0.8560 (t0) cc_final: 0.8087 (p0) REVERT: B 342 ILE cc_start: 0.9404 (mm) cc_final: 0.9199 (pt) REVERT: B 365 PHE cc_start: 0.9099 (m-80) cc_final: 0.8706 (m-80) REVERT: C 65 LEU cc_start: 0.8659 (tt) cc_final: 0.7867 (mt) REVERT: C 72 TYR cc_start: 0.9080 (m-10) cc_final: 0.8592 (m-80) REVERT: C 237 MET cc_start: 0.9706 (mpp) cc_final: 0.9493 (mpp) REVERT: C 248 MET cc_start: 0.7807 (mpp) cc_final: 0.7201 (mpp) REVERT: C 293 MET cc_start: 0.8505 (ttt) cc_final: 0.8254 (tmm) REVERT: D 139 LEU cc_start: 0.9575 (mt) cc_final: 0.9354 (mt) REVERT: D 153 MET cc_start: 0.8026 (tpp) cc_final: 0.7729 (tpp) REVERT: D 183 LEU cc_start: 0.9190 (tp) cc_final: 0.8938 (mm) REVERT: D 246 MET cc_start: 0.9331 (ttt) cc_final: 0.9112 (ttt) REVERT: D 291 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8731 (mm-30) REVERT: E 79 TYR cc_start: 0.8700 (m-80) cc_final: 0.8274 (m-80) REVERT: E 92 LEU cc_start: 0.9261 (mt) cc_final: 0.8886 (tt) REVERT: E 107 ILE cc_start: 0.9723 (mt) cc_final: 0.9472 (mt) REVERT: E 108 MET cc_start: 0.7877 (mmt) cc_final: 0.7593 (mmm) REVERT: E 232 MET cc_start: 0.6963 (mmp) cc_final: 0.6703 (mmm) REVERT: E 275 MET cc_start: 0.8954 (mtt) cc_final: 0.8281 (mpp) REVERT: E 352 MET cc_start: 0.7980 (mpp) cc_final: 0.7730 (mpp) REVERT: E 379 LYS cc_start: 0.9499 (tttt) cc_final: 0.9258 (mmmt) REVERT: F 198 LEU cc_start: 0.9454 (tt) cc_final: 0.8972 (pp) REVERT: F 226 TYR cc_start: 0.9583 (p90) cc_final: 0.9339 (p90) REVERT: F 373 MET cc_start: 0.8260 (mtp) cc_final: 0.7871 (mmm) REVERT: F 390 ASP cc_start: 0.9310 (m-30) cc_final: 0.8999 (m-30) REVERT: F 396 CYS cc_start: 0.9575 (m) cc_final: 0.9343 (m) REVERT: G 96 TYR cc_start: 0.8411 (t80) cc_final: 0.7991 (t80) REVERT: G 159 TYR cc_start: 0.7240 (t80) cc_final: 0.6718 (t80) REVERT: H 171 LYS cc_start: 0.9566 (mtpt) cc_final: 0.9203 (mtmt) REVERT: H 203 MET cc_start: 0.5955 (mmm) cc_final: 0.5696 (mmp) REVERT: I 25 MET cc_start: 0.9167 (mmt) cc_final: 0.8922 (mmm) REVERT: L 6 TYR cc_start: 0.8092 (m-80) cc_final: 0.6904 (m-80) REVERT: L 132 LEU cc_start: 0.8859 (mt) cc_final: 0.8455 (tp) REVERT: L 154 PHE cc_start: 0.8606 (m-80) cc_final: 0.8301 (m-80) REVERT: L 172 LEU cc_start: 0.9401 (mt) cc_final: 0.9137 (mt) REVERT: M 135 PHE cc_start: 0.8685 (p90) cc_final: 0.8247 (p90) REVERT: M 233 GLU cc_start: 0.9292 (pt0) cc_final: 0.8992 (pp20) REVERT: N 4 MET cc_start: 0.8320 (tpt) cc_final: 0.8101 (tpp) REVERT: N 116 MET cc_start: 0.8648 (mtp) cc_final: 0.8434 (mtt) REVERT: N 119 MET cc_start: 0.8626 (ptm) cc_final: 0.7622 (ppp) REVERT: N 120 MET cc_start: 0.8878 (ttm) cc_final: 0.8277 (ttm) REVERT: O 64 GLU cc_start: 0.9313 (mt-10) cc_final: 0.9060 (mt-10) REVERT: O 86 MET cc_start: 0.8795 (tmm) cc_final: 0.8533 (tmm) REVERT: O 89 ARG cc_start: 0.9121 (tmm160) cc_final: 0.8835 (ttp80) REVERT: O 146 MET cc_start: 0.7765 (mtm) cc_final: 0.7362 (mtt) REVERT: P 12 MET cc_start: 0.8492 (ttm) cc_final: 0.8091 (mtp) REVERT: P 45 MET cc_start: 0.8877 (mmt) cc_final: 0.8646 (mmt) REVERT: P 61 GLN cc_start: 0.8499 (mt0) cc_final: 0.8125 (mt0) REVERT: P 67 LEU cc_start: 0.9629 (tt) cc_final: 0.9411 (pp) REVERT: P 71 LEU cc_start: 0.9414 (tt) cc_final: 0.8962 (tt) REVERT: P 75 GLU cc_start: 0.8878 (tt0) cc_final: 0.8607 (pp20) REVERT: P 195 ILE cc_start: 0.8940 (tt) cc_final: 0.8599 (mm) REVERT: P 204 MET cc_start: 0.8693 (mmp) cc_final: 0.8331 (mmp) REVERT: Q 1 MET cc_start: 0.8935 (tpt) cc_final: 0.8572 (tpp) REVERT: Q 40 GLU cc_start: 0.9234 (mm-30) cc_final: 0.8893 (tm-30) REVERT: Q 58 GLU cc_start: 0.8970 (mp0) cc_final: 0.8753 (mp0) REVERT: Q 154 GLU cc_start: 0.9341 (mp0) cc_final: 0.8981 (pm20) REVERT: Q 158 GLU cc_start: 0.9427 (pt0) cc_final: 0.8986 (tp30) REVERT: R 90 TYR cc_start: 0.9431 (m-80) cc_final: 0.9095 (m-80) REVERT: R 93 MET cc_start: 0.9269 (mmp) cc_final: 0.8946 (mmm) REVERT: R 97 MET cc_start: 0.8422 (ttt) cc_final: 0.8167 (tmm) REVERT: S 83 MET cc_start: 0.5846 (mmm) cc_final: 0.5542 (mmm) REVERT: S 96 LEU cc_start: 0.9275 (mt) cc_final: 0.8804 (tp) REVERT: T 5 MET cc_start: 0.8042 (mmt) cc_final: 0.7656 (mmm) REVERT: T 25 ASP cc_start: 0.8038 (p0) cc_final: 0.7225 (p0) REVERT: T 43 MET cc_start: 0.8086 (tmm) cc_final: 0.7566 (tmm) REVERT: T 73 ASP cc_start: 0.9175 (p0) cc_final: 0.8925 (p0) REVERT: T 127 MET cc_start: 0.7333 (ttp) cc_final: 0.5869 (ttt) REVERT: T 214 MET cc_start: 0.9058 (mmp) cc_final: 0.8264 (ttt) REVERT: g 80 MET cc_start: 0.8054 (mmp) cc_final: 0.7404 (mmm) REVERT: g 131 MET cc_start: 0.8077 (mpp) cc_final: 0.7591 (mpp) REVERT: g 144 ASP cc_start: 0.7819 (m-30) cc_final: 0.7612 (m-30) REVERT: g 171 LYS cc_start: 0.8412 (mmtm) cc_final: 0.8190 (mmmt) REVERT: h 4 ARG cc_start: 0.7649 (pmt-80) cc_final: 0.6808 (mtp180) REVERT: h 7 SER cc_start: 0.9023 (m) cc_final: 0.8785 (p) REVERT: h 192 ILE cc_start: 0.9605 (tp) cc_final: 0.9339 (pt) REVERT: i 5 TYR cc_start: 0.8428 (m-80) cc_final: 0.7764 (m-80) REVERT: i 72 MET cc_start: 0.8734 (ptp) cc_final: 0.8165 (ptp) REVERT: i 89 GLU cc_start: 0.9693 (tp30) cc_final: 0.9414 (tp30) REVERT: i 95 GLN cc_start: 0.9555 (mm-40) cc_final: 0.9012 (tp40) REVERT: i 151 ASP cc_start: 0.8479 (m-30) cc_final: 0.8173 (m-30) REVERT: i 178 ASP cc_start: 0.8832 (t0) cc_final: 0.8243 (p0) REVERT: j 18 GLN cc_start: 0.9335 (mp10) cc_final: 0.8946 (mp10) REVERT: j 20 GLU cc_start: 0.8895 (pt0) cc_final: 0.8391 (tm-30) REVERT: j 21 TYR cc_start: 0.9531 (m-10) cc_final: 0.9265 (m-10) REVERT: j 106 TYR cc_start: 0.9120 (t80) cc_final: 0.8785 (t80) REVERT: k 78 MET cc_start: 0.7558 (ptp) cc_final: 0.7352 (ptp) REVERT: k 206 MET cc_start: 0.7730 (ttt) cc_final: 0.6730 (tmm) REVERT: l 6 TYR cc_start: 0.8343 (m-80) cc_final: 0.7843 (m-80) REVERT: l 139 ASP cc_start: 0.8635 (t0) cc_final: 0.8150 (t0) REVERT: l 140 MET cc_start: 0.8670 (mtm) cc_final: 0.8257 (mpp) REVERT: l 224 TYR cc_start: 0.8061 (m-80) cc_final: 0.7835 (m-80) REVERT: m 27 MET cc_start: 0.9447 (mtt) cc_final: 0.9155 (mtt) REVERT: m 47 PHE cc_start: 0.9375 (m-10) cc_final: 0.9044 (m-80) REVERT: m 75 MET cc_start: 0.9032 (ttm) cc_final: 0.8281 (ttp) REVERT: m 135 PHE cc_start: 0.8926 (p90) cc_final: 0.8327 (p90) REVERT: m 136 MET cc_start: 0.9130 (mtp) cc_final: 0.8766 (mtt) REVERT: m 147 GLN cc_start: 0.8850 (mm-40) cc_final: 0.8255 (mp10) REVERT: m 181 MET cc_start: 0.8808 (pmm) cc_final: 0.8480 (pmm) REVERT: m 212 GLU cc_start: 0.8479 (tt0) cc_final: 0.8096 (mp0) REVERT: n 152 CYS cc_start: 0.9599 (m) cc_final: 0.9315 (m) REVERT: n 164 MET cc_start: 0.8889 (ttt) cc_final: 0.8591 (mtp) REVERT: o 54 MET cc_start: 0.9017 (mmp) cc_final: 0.8229 (mmm) REVERT: o 57 GLN cc_start: 0.9326 (mt0) cc_final: 0.9098 (mt0) REVERT: o 127 MET cc_start: 0.8498 (mmm) cc_final: 0.7941 (mtp) REVERT: p 12 MET cc_start: 0.8733 (ttm) cc_final: 0.8052 (ttt) REVERT: p 31 GLN cc_start: 0.8923 (mt0) cc_final: 0.8182 (mm-40) REVERT: p 34 MET cc_start: 0.9120 (ptm) cc_final: 0.8605 (ptm) REVERT: p 47 ASP cc_start: 0.9035 (m-30) cc_final: 0.8784 (p0) REVERT: p 131 MET cc_start: 0.8444 (mmm) cc_final: 0.8106 (mmm) REVERT: p 146 MET cc_start: 0.9155 (mtm) cc_final: 0.8559 (mtp) REVERT: p 158 MET cc_start: 0.7033 (mtp) cc_final: 0.6726 (ttm) REVERT: p 171 MET cc_start: 0.9366 (mmp) cc_final: 0.9094 (tpp) REVERT: p 191 GLU cc_start: 0.8454 (pt0) cc_final: 0.8030 (pm20) REVERT: q 61 GLN cc_start: 0.9370 (tt0) cc_final: 0.8780 (tm-30) REVERT: q 118 MET cc_start: 0.9044 (mmm) cc_final: 0.8835 (mmm) REVERT: q 196 PHE cc_start: 0.8111 (m-80) cc_final: 0.7908 (m-80) REVERT: r 45 MET cc_start: 0.8883 (ttm) cc_final: 0.8470 (ttm) REVERT: r 67 GLU cc_start: 0.9402 (tt0) cc_final: 0.9024 (tp30) REVERT: r 93 MET cc_start: 0.9049 (mpp) cc_final: 0.8378 (mpp) REVERT: r 100 MET cc_start: 0.8326 (mtm) cc_final: 0.8029 (mtt) REVERT: r 102 CYS cc_start: 0.9311 (m) cc_final: 0.8175 (t) REVERT: s 18 GLU cc_start: 0.8715 (tp30) cc_final: 0.7707 (mp0) REVERT: s 40 SER cc_start: 0.7509 (t) cc_final: 0.6946 (p) REVERT: s 144 MET cc_start: 0.9067 (mtt) cc_final: 0.8722 (mmm) REVERT: t 26 MET cc_start: 0.7932 (mmt) cc_final: 0.7655 (mmm) REVERT: t 43 MET cc_start: 0.8137 (ttp) cc_final: 0.7814 (tmm) REVERT: t 96 MET cc_start: 0.9224 (mmp) cc_final: 0.8515 (tpp) REVERT: t 103 MET cc_start: 0.7410 (tpp) cc_final: 0.7156 (tpp) REVERT: t 124 TYR cc_start: 0.8982 (t80) cc_final: 0.8669 (t80) REVERT: t 127 MET cc_start: 0.8702 (ttp) cc_final: 0.7910 (ttm) REVERT: t 160 LEU cc_start: 0.9507 (mt) cc_final: 0.9230 (mt) REVERT: t 173 MET cc_start: 0.8601 (mmm) cc_final: 0.8381 (mmm) REVERT: t 214 MET cc_start: 0.8568 (mtt) cc_final: 0.7527 (tpt) outliers start: 12 outliers final: 4 residues processed: 1171 average time/residue: 0.9092 time to fit residues: 1838.8692 Evaluate side-chains 800 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 796 time to evaluate : 9.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 664 optimal weight: 8.9990 chunk 371 optimal weight: 20.0000 chunk 995 optimal weight: 8.9990 chunk 814 optimal weight: 7.9990 chunk 329 optimal weight: 20.0000 chunk 1198 optimal weight: 9.9990 chunk 1294 optimal weight: 6.9990 chunk 1067 optimal weight: 0.0040 chunk 1188 optimal weight: 9.9990 chunk 408 optimal weight: 20.0000 chunk 961 optimal weight: 7.9990 overall best weight: 6.4000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN U 241 ASN ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 743 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 754 HIS ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 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 78 HIS ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 459 GLN W 203 GLN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 198 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** X 416 ASN Y 332 GLN Y 344 HIS ** Y 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 388 ASN Z 102 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 86 GLN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 29 GLN b 34 ASN b 56 ASN c 101 GLN c 149 GLN ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 278 GLN ** d 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 63 HIS f 12 GLN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 475 ASN f 715 HIS ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 433 ASN B 207 HIS B 241 ASN B 306 GLN ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 315 GLN C 48 GLN C 221 GLN D 110 ASN D 135 HIS ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 312 ASN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 280 ASN G 90 GLN G 127 GLN H 21 GLN ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 154 HIS K 152 GLN K 224 GLN L 4 ASN M 101 ASN P 173 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN ** S 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 238 HIS j 154 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 8 ASN ** l 143 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 28 ASN o 85 GLN ** p 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 32 HIS r 162 GLN s 157 ASN ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 65 GLN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7398 moved from start: 0.3784 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.091 105506 Z= 0.310 Angle : 0.747 12.478 142737 Z= 0.391 Chirality : 0.045 0.403 16246 Planarity : 0.005 0.102 18460 Dihedral : 6.977 125.068 14688 Min Nonbonded Distance : 1.835 Molprobity Statistics. All-atom Clashscore : 18.77 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.71 % Favored : 91.20 % Rotamer: Outliers : 0.20 % Allowed : 4.75 % Favored : 95.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % 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: -2.23 (0.07), residues: 13243 helix: -0.63 (0.06), residues: 5845 sheet: -1.00 (0.12), residues: 1910 loop : -2.57 (0.08), residues: 5488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP j 156 HIS 0.013 0.002 HIS k 186 PHE 0.024 0.002 PHE S 2 TYR 0.033 0.002 TYR f 439 ARG 0.015 0.001 ARG d 25 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1005 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 983 time to evaluate : 9.092 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 43 ASP cc_start: 0.7296 (p0) cc_final: 0.7003 (t70) REVERT: U 185 MET cc_start: -0.2085 (tpt) cc_final: -0.2868 (tpp) REVERT: U 188 MET cc_start: 0.6626 (ppp) cc_final: 0.6257 (ppp) REVERT: U 244 MET cc_start: 0.1865 (ptp) cc_final: 0.0904 (tpt) REVERT: U 423 MET cc_start: 0.6925 (ttt) cc_final: 0.6275 (ptm) REVERT: U 486 MET cc_start: 0.7532 (ppp) cc_final: 0.7047 (ppp) REVERT: U 560 MET cc_start: 0.4947 (mmp) cc_final: 0.4286 (mmp) REVERT: U 695 MET cc_start: 0.7718 (tmm) cc_final: 0.6977 (tmm) REVERT: U 757 MET cc_start: 0.6702 (pmm) cc_final: 0.6217 (mpp) REVERT: V 139 MET cc_start: 0.7578 (mpp) cc_final: 0.7226 (pmm) REVERT: V 235 LEU cc_start: 0.7429 (tp) cc_final: 0.7116 (pp) REVERT: W 16 MET cc_start: 0.5113 (mmt) cc_final: 0.4898 (mtp) REVERT: W 44 ILE cc_start: 0.7980 (tt) cc_final: 0.7698 (mp) REVERT: W 53 GLN cc_start: 0.8958 (tt0) cc_final: 0.8624 (tm-30) REVERT: W 104 MET cc_start: 0.7340 (mtm) cc_final: 0.6910 (mmm) REVERT: W 177 MET cc_start: 0.8311 (tpp) cc_final: 0.7881 (tmm) REVERT: W 230 MET cc_start: 0.8369 (ttm) cc_final: 0.8038 (mtm) REVERT: W 245 LYS cc_start: 0.9350 (mmmt) cc_final: 0.8971 (tppt) REVERT: W 252 ASP cc_start: 0.8568 (t0) cc_final: 0.7864 (m-30) REVERT: W 366 MET cc_start: 0.9274 (mtt) cc_final: 0.8829 (mtt) REVERT: W 375 MET cc_start: 0.9140 (tmm) cc_final: 0.8939 (tmm) REVERT: W 427 ASP cc_start: 0.9247 (m-30) cc_final: 0.8990 (p0) REVERT: W 436 MET cc_start: 0.8624 (tpt) cc_final: 0.8159 (tpp) REVERT: X 212 MET cc_start: 0.8821 (ttm) cc_final: 0.8338 (tpt) REVERT: X 251 LEU cc_start: 0.9715 (tp) cc_final: 0.9481 (mt) REVERT: X 253 TYR cc_start: 0.9309 (m-80) cc_final: 0.8706 (m-80) REVERT: X 254 MET cc_start: 0.8469 (ptp) cc_final: 0.8243 (ptp) REVERT: X 395 LYS cc_start: 0.8272 (ptpp) cc_final: 0.7936 (mmmt) REVERT: X 416 ASN cc_start: 0.8160 (m110) cc_final: 0.7732 (t0) REVERT: Y 73 MET cc_start: 0.7021 (ttm) cc_final: 0.6506 (ttm) REVERT: Y 105 MET cc_start: 0.8148 (ppp) cc_final: 0.7862 (ppp) REVERT: Y 199 GLU cc_start: 0.9393 (mt-10) cc_final: 0.9141 (mt-10) REVERT: Y 228 MET cc_start: 0.8421 (mtm) cc_final: 0.8126 (mtp) REVERT: Y 282 MET cc_start: 0.8511 (ttm) cc_final: 0.8237 (ttm) REVERT: Y 299 MET cc_start: 0.7928 (mmm) cc_final: 0.7168 (mmt) REVERT: Z 69 PHE cc_start: 0.6641 (t80) cc_final: 0.6244 (t80) REVERT: a 312 MET cc_start: 0.8866 (mtm) cc_final: 0.8581 (ptm) REVERT: a 349 MET cc_start: 0.8887 (ttt) cc_final: 0.8086 (mmp) REVERT: c 57 MET cc_start: 0.8836 (mtp) cc_final: 0.8471 (mtp) REVERT: c 234 TYR cc_start: 0.7800 (t80) cc_final: 0.7419 (t80) REVERT: d 75 MET cc_start: 0.8195 (mtp) cc_final: 0.7555 (mtp) REVERT: d 95 MET cc_start: 0.1665 (mmm) cc_final: 0.1441 (mmt) REVERT: d 172 ASP cc_start: 0.8892 (t0) cc_final: 0.8485 (m-30) REVERT: f 113 MET cc_start: 0.0270 (tpt) cc_final: 0.0027 (mtm) REVERT: f 306 GLU cc_start: 0.4161 (tp30) cc_final: 0.2750 (mm-30) REVERT: f 393 ASP cc_start: 0.5819 (m-30) cc_final: 0.4964 (t70) REVERT: f 407 MET cc_start: 0.3695 (mpp) cc_final: 0.3347 (mpp) REVERT: f 505 MET cc_start: 0.0807 (ttt) cc_final: 0.0037 (tpt) REVERT: f 512 MET cc_start: -0.0570 (tpt) cc_final: -0.0901 (tpt) REVERT: f 822 VAL cc_start: 0.1938 (OUTLIER) cc_final: 0.1722 (m) REVERT: f 845 ARG cc_start: 0.7666 (tpm170) cc_final: 0.7215 (ttt180) REVERT: A 275 ASP cc_start: 0.8753 (t70) cc_final: 0.8077 (t0) REVERT: A 332 MET cc_start: 0.9009 (tmm) cc_final: 0.8803 (tmm) REVERT: A 353 HIS cc_start: 0.9599 (t-90) cc_final: 0.9274 (t70) REVERT: A 362 MET cc_start: 0.9130 (tpp) cc_final: 0.8720 (tpp) REVERT: A 377 CYS cc_start: 0.8780 (m) cc_final: 0.8343 (p) REVERT: A 430 MET cc_start: 0.9314 (ttp) cc_final: 0.9095 (ttp) REVERT: B 107 MET cc_start: 0.8255 (tpp) cc_final: 0.7906 (tpp) REVERT: B 210 TYR cc_start: 0.9123 (m-10) cc_final: 0.8879 (m-80) REVERT: B 214 MET cc_start: 0.9392 (tpt) cc_final: 0.8589 (tpp) REVERT: B 324 ASP cc_start: 0.8553 (t0) cc_final: 0.8149 (p0) REVERT: B 342 ILE cc_start: 0.9443 (mm) cc_final: 0.9229 (pt) REVERT: B 365 PHE cc_start: 0.9094 (m-80) cc_final: 0.8672 (m-80) REVERT: C 72 TYR cc_start: 0.9124 (m-10) cc_final: 0.8584 (m-80) REVERT: C 230 MET cc_start: 0.8413 (tpp) cc_final: 0.8177 (tpp) REVERT: C 237 MET cc_start: 0.9711 (mpp) cc_final: 0.9495 (mpp) REVERT: C 248 MET cc_start: 0.8055 (mpp) cc_final: 0.7234 (mpp) REVERT: C 336 MET cc_start: 0.9026 (mmm) cc_final: 0.8813 (mmt) REVERT: C 351 MET cc_start: 0.9171 (ptm) cc_final: 0.8969 (ptm) REVERT: C 391 MET cc_start: 0.9413 (mmp) cc_final: 0.9137 (mmp) REVERT: D 60 TYR cc_start: 0.9336 (t80) cc_final: 0.9098 (t80) REVERT: D 139 LEU cc_start: 0.9506 (mt) cc_final: 0.9219 (mt) REVERT: D 153 MET cc_start: 0.7974 (tpp) cc_final: 0.7646 (tpp) REVERT: D 183 LEU cc_start: 0.9144 (tp) cc_final: 0.8893 (mm) REVERT: D 291 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8735 (mm-30) REVERT: D 309 MET cc_start: 0.9295 (mtt) cc_final: 0.8876 (mmm) REVERT: E 92 LEU cc_start: 0.9341 (mt) cc_final: 0.9123 (tp) REVERT: E 107 ILE cc_start: 0.9717 (mt) cc_final: 0.9475 (mt) REVERT: E 232 MET cc_start: 0.6899 (mmp) cc_final: 0.6630 (mmp) REVERT: E 264 MET cc_start: 0.8576 (mmm) cc_final: 0.8213 (mmm) REVERT: E 275 MET cc_start: 0.9131 (mtt) cc_final: 0.8132 (mpp) REVERT: E 379 LYS cc_start: 0.9500 (tttt) cc_final: 0.9249 (mmmt) REVERT: F 121 CYS cc_start: 0.8693 (m) cc_final: 0.8189 (m) REVERT: F 225 MET cc_start: 0.8532 (mpp) cc_final: 0.8185 (mpp) REVERT: F 390 ASP cc_start: 0.9328 (m-30) cc_final: 0.9063 (m-30) REVERT: F 396 CYS cc_start: 0.9505 (m) cc_final: 0.9283 (m) REVERT: F 405 MET cc_start: 0.9048 (tpt) cc_final: 0.8842 (tpp) REVERT: G 96 TYR cc_start: 0.8374 (t80) cc_final: 0.8106 (t80) REVERT: G 131 MET cc_start: 0.8674 (mpp) cc_final: 0.8410 (mpp) REVERT: G 159 TYR cc_start: 0.7585 (t80) cc_final: 0.7311 (t80) REVERT: H 79 MET cc_start: 0.8906 (ppp) cc_final: 0.8588 (ppp) REVERT: H 203 MET cc_start: 0.6548 (mmm) cc_final: 0.6306 (mmp) REVERT: I 25 MET cc_start: 0.9289 (mmt) cc_final: 0.8980 (mmt) REVERT: I 82 ASP cc_start: 0.8973 (m-30) cc_final: 0.8634 (m-30) REVERT: I 174 MET cc_start: 0.9015 (mmp) cc_final: 0.8730 (mmm) REVERT: I 216 LEU cc_start: 0.8837 (tp) cc_final: 0.8608 (tp) REVERT: J 129 ILE cc_start: 0.9219 (pt) cc_final: 0.8958 (mt) REVERT: K 10 ARG cc_start: 0.6888 (mtm-85) cc_final: 0.6443 (mtm180) REVERT: K 157 ASP cc_start: 0.8334 (t0) cc_final: 0.8085 (t0) REVERT: L 6 TYR cc_start: 0.8353 (m-80) cc_final: 0.7552 (m-80) REVERT: L 132 LEU cc_start: 0.8882 (mt) cc_final: 0.8498 (tp) REVERT: L 154 PHE cc_start: 0.8678 (m-80) cc_final: 0.8327 (m-80) REVERT: L 176 MET cc_start: 0.9050 (ppp) cc_final: 0.8797 (ptm) REVERT: M 135 PHE cc_start: 0.8827 (p90) cc_final: 0.8360 (p90) REVERT: M 233 GLU cc_start: 0.9297 (pt0) cc_final: 0.8962 (pp20) REVERT: N 4 MET cc_start: 0.8541 (tpt) cc_final: 0.8304 (tpp) REVERT: N 120 MET cc_start: 0.9154 (ttm) cc_final: 0.8645 (ttm) REVERT: O 64 GLU cc_start: 0.9362 (mt-10) cc_final: 0.9077 (mt-10) REVERT: O 82 MET cc_start: 0.9199 (mtm) cc_final: 0.8991 (mtp) REVERT: O 127 MET cc_start: 0.7345 (mtm) cc_final: 0.6937 (mtm) REVERT: O 141 LYS cc_start: 0.9402 (tptp) cc_final: 0.9129 (tptp) REVERT: O 146 MET cc_start: 0.7641 (mtm) cc_final: 0.7181 (mtt) REVERT: P 12 MET cc_start: 0.8414 (ttm) cc_final: 0.8063 (mtp) REVERT: P 45 MET cc_start: 0.8854 (mmt) cc_final: 0.8608 (mmt) REVERT: P 75 GLU cc_start: 0.8937 (tt0) cc_final: 0.8397 (mm-30) REVERT: P 204 MET cc_start: 0.8884 (mmp) cc_final: 0.8477 (mmp) REVERT: Q 1 MET cc_start: 0.9030 (tpt) cc_final: 0.8663 (tpp) REVERT: Q 28 MET cc_start: 0.8485 (mmt) cc_final: 0.8235 (mmt) REVERT: Q 38 MET cc_start: 0.8351 (mmp) cc_final: 0.7867 (mmp) REVERT: Q 40 GLU cc_start: 0.9360 (mm-30) cc_final: 0.8999 (tm-30) REVERT: Q 61 GLN cc_start: 0.9498 (tm-30) cc_final: 0.9261 (tm-30) REVERT: R 81 LYS cc_start: 0.9228 (tptm) cc_final: 0.9025 (tmtt) REVERT: R 90 TYR cc_start: 0.9464 (m-80) cc_final: 0.9064 (m-80) REVERT: R 93 MET cc_start: 0.9309 (mmp) cc_final: 0.8950 (mmm) REVERT: R 139 MET cc_start: 0.8793 (tmm) cc_final: 0.8304 (tmm) REVERT: S 83 MET cc_start: 0.6680 (mmm) cc_final: 0.6458 (mmm) REVERT: S 91 MET cc_start: 0.9166 (ppp) cc_final: 0.8916 (ptm) REVERT: S 96 LEU cc_start: 0.9419 (mt) cc_final: 0.8918 (tp) REVERT: T 5 MET cc_start: 0.8247 (mmt) cc_final: 0.7774 (mmm) REVERT: T 25 ASP cc_start: 0.8203 (p0) cc_final: 0.7527 (p0) REVERT: T 26 MET cc_start: 0.8258 (mmp) cc_final: 0.7406 (mmm) REVERT: T 43 MET cc_start: 0.8196 (tmm) cc_final: 0.7473 (tmm) REVERT: T 73 ASP cc_start: 0.8977 (p0) cc_final: 0.8768 (p0) REVERT: T 75 GLU cc_start: 0.9735 (mm-30) cc_final: 0.9503 (mm-30) REVERT: T 96 MET cc_start: 0.9314 (tpp) cc_final: 0.9100 (tpp) REVERT: T 127 MET cc_start: 0.7187 (ttp) cc_final: 0.6139 (ttt) REVERT: g 80 MET cc_start: 0.7905 (mmp) cc_final: 0.7307 (mmm) REVERT: g 131 MET cc_start: 0.8009 (mpp) cc_final: 0.7562 (mpp) REVERT: g 171 LYS cc_start: 0.8386 (mmtm) cc_final: 0.8116 (mmmt) REVERT: h 4 ARG cc_start: 0.7509 (pmt-80) cc_final: 0.6908 (mtp180) REVERT: h 7 SER cc_start: 0.9039 (m) cc_final: 0.8768 (p) REVERT: h 70 LYS cc_start: 0.8926 (tptm) cc_final: 0.8700 (tptt) REVERT: h 192 ILE cc_start: 0.9528 (tp) cc_final: 0.9295 (pt) REVERT: i 25 MET cc_start: 0.9358 (mtt) cc_final: 0.9022 (mmt) REVERT: i 72 MET cc_start: 0.8853 (ptp) cc_final: 0.8257 (ptp) REVERT: i 89 GLU cc_start: 0.9705 (tp30) cc_final: 0.9416 (tp30) REVERT: i 95 GLN cc_start: 0.9471 (mm-40) cc_final: 0.8963 (tp40) REVERT: i 178 ASP cc_start: 0.9150 (t0) cc_final: 0.8534 (p0) REVERT: j 18 GLN cc_start: 0.9356 (mp10) cc_final: 0.8983 (mp10) REVERT: j 20 GLU cc_start: 0.8883 (pt0) cc_final: 0.8341 (tm-30) REVERT: j 21 TYR cc_start: 0.9390 (m-10) cc_final: 0.8967 (m-10) REVERT: j 24 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8299 (mt-10) REVERT: j 106 TYR cc_start: 0.9205 (t80) cc_final: 0.8846 (t80) REVERT: k 206 MET cc_start: 0.7603 (ttt) cc_final: 0.6704 (tmm) REVERT: l 6 TYR cc_start: 0.8515 (m-80) cc_final: 0.8070 (m-80) REVERT: l 139 ASP cc_start: 0.8765 (t0) cc_final: 0.8119 (p0) REVERT: l 140 MET cc_start: 0.8600 (mtm) cc_final: 0.8162 (mtt) REVERT: l 224 TYR cc_start: 0.8175 (m-80) cc_final: 0.7771 (m-80) REVERT: l 232 PHE cc_start: 0.9353 (m-10) cc_final: 0.9052 (m-80) REVERT: m 27 MET cc_start: 0.9459 (mtt) cc_final: 0.9240 (mtp) REVERT: m 47 PHE cc_start: 0.9513 (m-10) cc_final: 0.9308 (m-10) REVERT: m 75 MET cc_start: 0.9112 (ttm) cc_final: 0.8406 (ttp) REVERT: m 117 MET cc_start: 0.8915 (mmt) cc_final: 0.8538 (mmm) REVERT: m 135 PHE cc_start: 0.8931 (p90) cc_final: 0.8195 (p90) REVERT: m 137 LEU cc_start: 0.8698 (mt) cc_final: 0.8384 (mt) REVERT: m 147 GLN cc_start: 0.8846 (mm-40) cc_final: 0.8338 (mp10) REVERT: n 119 MET cc_start: 0.8580 (ptm) cc_final: 0.8374 (ptm) REVERT: n 120 MET cc_start: 0.8720 (tmm) cc_final: 0.8305 (ttp) REVERT: n 152 CYS cc_start: 0.9617 (m) cc_final: 0.9382 (m) REVERT: n 164 MET cc_start: 0.8985 (ttt) cc_final: 0.8747 (mtp) REVERT: o 54 MET cc_start: 0.9041 (mmp) cc_final: 0.8834 (mmm) REVERT: o 57 GLN cc_start: 0.9383 (mt0) cc_final: 0.9095 (tt0) REVERT: o 64 GLU cc_start: 0.8886 (tm-30) cc_final: 0.8524 (tm-30) REVERT: o 82 MET cc_start: 0.9268 (mmm) cc_final: 0.9015 (mmm) REVERT: o 85 GLN cc_start: 0.9253 (mt0) cc_final: 0.8894 (mt0) REVERT: o 127 MET cc_start: 0.8247 (mmm) cc_final: 0.7703 (mtp) REVERT: o 148 GLU cc_start: 0.8951 (pm20) cc_final: 0.8742 (pm20) REVERT: p 12 MET cc_start: 0.8853 (ttm) cc_final: 0.8409 (ttm) REVERT: p 31 GLN cc_start: 0.8999 (mt0) cc_final: 0.8301 (mm-40) REVERT: p 34 MET cc_start: 0.9248 (ptm) cc_final: 0.8769 (ptm) REVERT: p 47 ASP cc_start: 0.9181 (m-30) cc_final: 0.8924 (p0) REVERT: p 88 MET cc_start: 0.9228 (tmm) cc_final: 0.8923 (tmm) REVERT: p 146 MET cc_start: 0.9092 (mtm) cc_final: 0.8498 (mtp) REVERT: p 158 MET cc_start: 0.7456 (mtp) cc_final: 0.6991 (ttm) REVERT: p 171 MET cc_start: 0.9581 (mmp) cc_final: 0.9361 (tpp) REVERT: q 90 ASP cc_start: 0.9206 (m-30) cc_final: 0.8937 (m-30) REVERT: r 45 MET cc_start: 0.8845 (ttm) cc_final: 0.8355 (ttm) REVERT: r 67 GLU cc_start: 0.9419 (tt0) cc_final: 0.9002 (tp30) REVERT: r 93 MET cc_start: 0.9068 (mpp) cc_final: 0.8313 (mpp) REVERT: r 100 MET cc_start: 0.8464 (mtm) cc_final: 0.8200 (mtm) REVERT: r 102 CYS cc_start: 0.9263 (m) cc_final: 0.8279 (t) REVERT: s 18 GLU cc_start: 0.8622 (tp30) cc_final: 0.7437 (mp0) REVERT: s 40 SER cc_start: 0.7613 (t) cc_final: 0.7024 (p) REVERT: s 144 MET cc_start: 0.9157 (mtt) cc_final: 0.8793 (mmm) REVERT: t 26 MET cc_start: 0.8441 (mmt) cc_final: 0.8195 (mmm) REVERT: t 43 MET cc_start: 0.8330 (ttp) cc_final: 0.7797 (tmm) REVERT: t 50 MET cc_start: 0.8714 (ptm) cc_final: 0.8486 (ptp) REVERT: t 96 MET cc_start: 0.9286 (mmp) cc_final: 0.8674 (tpp) REVERT: t 103 MET cc_start: 0.7652 (tpp) cc_final: 0.7431 (tpp) REVERT: t 127 MET cc_start: 0.8325 (ttp) cc_final: 0.7822 (ttp) REVERT: t 214 MET cc_start: 0.8500 (mtt) cc_final: 0.7668 (tpt) outliers start: 22 outliers final: 6 residues processed: 1004 average time/residue: 0.9012 time to fit residues: 1575.9546 Evaluate side-chains 757 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 750 time to evaluate : 9.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1183 optimal weight: 4.9990 chunk 900 optimal weight: 10.0000 chunk 621 optimal weight: 3.9990 chunk 132 optimal weight: 8.9990 chunk 571 optimal weight: 5.9990 chunk 804 optimal weight: 9.9990 chunk 1202 optimal weight: 9.9990 chunk 1273 optimal weight: 0.8980 chunk 628 optimal weight: 20.0000 chunk 1139 optimal weight: 3.9990 chunk 343 optimal weight: 0.9980 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN U 647 HIS ** U 743 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 754 HIS U 777 HIS U 876 GLN ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 78 HIS ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 168 GLN ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 365 GLN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 459 GLN W 203 GLN W 228 ASN W 264 GLN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 170 GLN ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 292 GLN X 296 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN Y 344 HIS Y 388 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 76 HIS c 30 GLN c 101 GLN ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 278 GLN d 4 GLN ** d 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 291 GLN ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 619 HIS ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 278 ASN ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 312 ASN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 390 ASN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 97 GLN K 224 GLN L 146 GLN P 61 GLN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 82 ASN g 150 GLN ** h 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 109 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 165 ASN p 33 GLN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 32 HIS q 63 ASN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7369 moved from start: 0.4073 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 105506 Z= 0.197 Angle : 0.657 12.541 142737 Z= 0.338 Chirality : 0.044 0.428 16246 Planarity : 0.005 0.096 18460 Dihedral : 6.608 128.996 14688 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 15.93 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.87 % Favored : 92.04 % Rotamer: Outliers : 0.11 % Allowed : 3.05 % Favored : 96.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % 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: -1.76 (0.07), residues: 13243 helix: -0.15 (0.07), residues: 5862 sheet: -0.80 (0.12), residues: 1895 loop : -2.43 (0.08), residues: 5486 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP j 156 HIS 0.007 0.001 HIS V 214 PHE 0.023 0.001 PHE U 875 TYR 0.029 0.001 TYR U 713 ARG 0.007 0.000 ARG C 44 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 992 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 980 time to evaluate : 9.099 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: U 43 ASP cc_start: 0.7331 (p0) cc_final: 0.7053 (t70) REVERT: U 185 MET cc_start: -0.2145 (tpt) cc_final: -0.2890 (tpp) REVERT: U 188 MET cc_start: 0.6595 (ppp) cc_final: 0.6253 (ppp) REVERT: U 244 MET cc_start: 0.1873 (ptp) cc_final: 0.0978 (tpt) REVERT: U 351 MET cc_start: 0.8350 (tmm) cc_final: 0.8042 (tmm) REVERT: U 423 MET cc_start: 0.6991 (ttt) cc_final: 0.6586 (ptm) REVERT: U 486 MET cc_start: 0.7126 (ppp) cc_final: 0.6907 (ppp) REVERT: U 560 MET cc_start: 0.5125 (mmt) cc_final: 0.4216 (mmp) REVERT: U 757 MET cc_start: 0.6654 (pmm) cc_final: 0.6221 (mpp) REVERT: U 876 GLN cc_start: 0.7494 (OUTLIER) cc_final: 0.7155 (mp10) REVERT: V 139 MET cc_start: 0.7580 (mpp) cc_final: 0.7140 (pmm) REVERT: W 44 ILE cc_start: 0.7764 (tt) cc_final: 0.7505 (mp) REVERT: W 104 MET cc_start: 0.7336 (mtm) cc_final: 0.7029 (mmm) REVERT: W 245 LYS cc_start: 0.9348 (mmmt) cc_final: 0.8985 (tppt) REVERT: W 252 ASP cc_start: 0.8633 (t0) cc_final: 0.7870 (m-30) REVERT: W 366 MET cc_start: 0.9245 (mtt) cc_final: 0.8790 (mtt) REVERT: W 375 MET cc_start: 0.9131 (tmm) cc_final: 0.8909 (tmm) REVERT: W 427 ASP cc_start: 0.9217 (m-30) cc_final: 0.8990 (p0) REVERT: W 436 MET cc_start: 0.8648 (tpt) cc_final: 0.8180 (tpp) REVERT: X 99 MET cc_start: 0.6601 (tmm) cc_final: 0.6320 (tmm) REVERT: X 173 GLU cc_start: 0.8861 (tt0) cc_final: 0.8326 (pt0) REVERT: X 251 LEU cc_start: 0.9731 (tp) cc_final: 0.9432 (mt) REVERT: X 416 ASN cc_start: 0.8170 (m110) cc_final: 0.7843 (t0) REVERT: Y 105 MET cc_start: 0.7839 (ppp) cc_final: 0.7466 (ppp) REVERT: Y 199 GLU cc_start: 0.9426 (mt-10) cc_final: 0.9196 (mt-10) REVERT: Y 228 MET cc_start: 0.8363 (mtm) cc_final: 0.8015 (mtt) REVERT: Y 241 ILE cc_start: 0.8535 (tp) cc_final: 0.8319 (mm) REVERT: Y 282 MET cc_start: 0.8484 (ttm) cc_final: 0.8238 (ttm) REVERT: Z 69 PHE cc_start: 0.6451 (t80) cc_final: 0.6044 (t80) REVERT: a 312 MET cc_start: 0.8868 (mtm) cc_final: 0.8551 (ptm) REVERT: a 321 LYS cc_start: 0.9512 (mtpt) cc_final: 0.9288 (mmmm) REVERT: a 349 MET cc_start: 0.8977 (ttm) cc_final: 0.8461 (mmm) REVERT: c 57 MET cc_start: 0.8866 (mtp) cc_final: 0.8501 (mtp) REVERT: c 154 LYS cc_start: 0.9230 (tptt) cc_final: 0.8954 (tppt) REVERT: c 234 TYR cc_start: 0.7780 (t80) cc_final: 0.7333 (t80) REVERT: d 75 MET cc_start: 0.7849 (mtp) cc_final: 0.7553 (mtp) REVERT: d 95 MET cc_start: 0.1606 (mmm) cc_final: 0.1370 (mmt) REVERT: d 172 ASP cc_start: 0.8882 (t0) cc_final: 0.8473 (m-30) REVERT: d 206 MET cc_start: 0.7418 (ptm) cc_final: 0.7138 (mtp) REVERT: f 306 GLU cc_start: 0.4256 (tp30) cc_final: 0.2983 (mm-30) REVERT: f 340 MET cc_start: -0.1326 (ppp) cc_final: -0.4549 (tpt) REVERT: f 393 ASP cc_start: 0.5754 (m-30) cc_final: 0.4958 (t0) REVERT: f 407 MET cc_start: 0.2828 (mpp) cc_final: 0.2438 (mpp) REVERT: f 505 MET cc_start: 0.0581 (ttt) cc_final: 0.0023 (tpt) REVERT: f 845 ARG cc_start: 0.7530 (tpm170) cc_final: 0.7081 (ttt180) REVERT: A 275 ASP cc_start: 0.8825 (t70) cc_final: 0.8252 (t0) REVERT: A 299 MET cc_start: 0.8634 (ppp) cc_final: 0.8426 (ppp) REVERT: A 332 MET cc_start: 0.9009 (tmm) cc_final: 0.8789 (tmm) REVERT: A 353 HIS cc_start: 0.9612 (t-90) cc_final: 0.9230 (t70) REVERT: A 394 MET cc_start: 0.9313 (mmm) cc_final: 0.8934 (mmm) REVERT: A 430 MET cc_start: 0.9301 (ttp) cc_final: 0.9003 (ttp) REVERT: B 107 MET cc_start: 0.8254 (tpp) cc_final: 0.7724 (tpp) REVERT: B 210 TYR cc_start: 0.9099 (m-10) cc_final: 0.8830 (m-80) REVERT: B 309 MET cc_start: 0.9403 (ttt) cc_final: 0.9052 (ttt) REVERT: B 324 ASP cc_start: 0.8520 (t0) cc_final: 0.8131 (p0) REVERT: B 342 ILE cc_start: 0.9330 (mm) cc_final: 0.8913 (pt) REVERT: B 365 PHE cc_start: 0.9036 (m-80) cc_final: 0.8696 (m-80) REVERT: C 65 LEU cc_start: 0.8591 (tt) cc_final: 0.8111 (mt) REVERT: C 72 TYR cc_start: 0.9154 (m-10) cc_final: 0.8617 (m-80) REVERT: C 237 MET cc_start: 0.9704 (mpp) cc_final: 0.9459 (mpp) REVERT: C 248 MET cc_start: 0.7749 (mpp) cc_final: 0.7328 (mpp) REVERT: C 293 MET cc_start: 0.8327 (ttt) cc_final: 0.8067 (tmm) REVERT: C 351 MET cc_start: 0.9235 (ptm) cc_final: 0.8979 (ptm) REVERT: C 391 MET cc_start: 0.9329 (mmp) cc_final: 0.9070 (mmp) REVERT: D 60 TYR cc_start: 0.9279 (t80) cc_final: 0.9004 (t80) REVERT: D 139 LEU cc_start: 0.9523 (mt) cc_final: 0.9242 (mt) REVERT: D 153 MET cc_start: 0.8172 (tpp) cc_final: 0.7602 (tpp) REVERT: D 203 LEU cc_start: 0.9129 (tt) cc_final: 0.8860 (mt) REVERT: D 291 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8726 (mm-30) REVERT: D 309 MET cc_start: 0.9297 (mtt) cc_final: 0.8721 (mmm) REVERT: E 232 MET cc_start: 0.6919 (mmp) cc_final: 0.6647 (mmp) REVERT: E 264 MET cc_start: 0.8673 (mmm) cc_final: 0.8379 (mmm) REVERT: E 275 MET cc_start: 0.9148 (mtt) cc_final: 0.8115 (mpp) REVERT: E 289 LEU cc_start: 0.9452 (tt) cc_final: 0.9121 (pp) REVERT: F 206 MET cc_start: 0.9112 (mmm) cc_final: 0.8855 (mmm) REVERT: F 225 MET cc_start: 0.8444 (mpp) cc_final: 0.7985 (mpp) REVERT: F 310 MET cc_start: 0.9209 (tmm) cc_final: 0.8998 (tmm) REVERT: F 390 ASP cc_start: 0.9313 (m-30) cc_final: 0.9072 (m-30) REVERT: F 396 CYS cc_start: 0.9491 (m) cc_final: 0.9228 (m) REVERT: G 96 TYR cc_start: 0.8302 (t80) cc_final: 0.8063 (t80) REVERT: G 131 MET cc_start: 0.8689 (mpp) cc_final: 0.8434 (mpp) REVERT: G 159 TYR cc_start: 0.7181 (t80) cc_final: 0.6936 (t80) REVERT: H 79 MET cc_start: 0.8940 (ppp) cc_final: 0.8728 (ppp) REVERT: I 25 MET cc_start: 0.9316 (mmt) cc_final: 0.8974 (mmt) REVERT: I 60 PHE cc_start: 0.7080 (t80) cc_final: 0.6818 (t80) REVERT: I 72 MET cc_start: 0.9346 (ptp) cc_final: 0.9055 (ptm) REVERT: I 174 MET cc_start: 0.9001 (mmp) cc_final: 0.8749 (mmm) REVERT: K 18 GLU cc_start: 0.8261 (mm-30) cc_final: 0.8002 (mp0) REVERT: K 139 VAL cc_start: 0.9248 (p) cc_final: 0.8843 (t) REVERT: K 141 LEU cc_start: 0.9169 (mt) cc_final: 0.8947 (mt) REVERT: K 157 ASP cc_start: 0.8705 (t0) cc_final: 0.8303 (t0) REVERT: L 6 TYR cc_start: 0.8318 (m-80) cc_final: 0.7561 (m-80) REVERT: L 132 LEU cc_start: 0.8850 (mt) cc_final: 0.8475 (tp) REVERT: L 154 PHE cc_start: 0.8674 (m-80) cc_final: 0.8327 (m-80) REVERT: M 233 GLU cc_start: 0.9236 (pt0) cc_final: 0.8825 (pp20) REVERT: N 94 LEU cc_start: 0.8875 (mt) cc_final: 0.8548 (mp) REVERT: N 119 MET cc_start: 0.8414 (ptm) cc_final: 0.7382 (ppp) REVERT: N 120 MET cc_start: 0.9181 (ttm) cc_final: 0.8272 (ttm) REVERT: O 64 GLU cc_start: 0.9321 (mt-10) cc_final: 0.9060 (pt0) REVERT: O 82 MET cc_start: 0.9215 (mtm) cc_final: 0.8974 (mtp) REVERT: O 127 MET cc_start: 0.7124 (mtm) cc_final: 0.6688 (mtm) REVERT: O 141 LYS cc_start: 0.9370 (tptp) cc_final: 0.9087 (tptp) REVERT: O 146 MET cc_start: 0.7741 (mtm) cc_final: 0.7317 (mtt) REVERT: P 12 MET cc_start: 0.8344 (ttm) cc_final: 0.8068 (mtp) REVERT: P 75 GLU cc_start: 0.8929 (tt0) cc_final: 0.8276 (mm-30) REVERT: P 88 MET cc_start: 0.8974 (tmm) cc_final: 0.8532 (tmm) REVERT: P 204 MET cc_start: 0.8950 (mmp) cc_final: 0.8467 (mmp) REVERT: Q 28 MET cc_start: 0.8498 (mmt) cc_final: 0.8241 (mmt) REVERT: Q 40 GLU cc_start: 0.9241 (mm-30) cc_final: 0.8932 (tm-30) REVERT: Q 61 GLN cc_start: 0.9427 (tm-30) cc_final: 0.9182 (tm-30) REVERT: Q 158 GLU cc_start: 0.9261 (pt0) cc_final: 0.8886 (tp30) REVERT: Q 159 LEU cc_start: 0.9632 (tp) cc_final: 0.9374 (mt) REVERT: R 81 LYS cc_start: 0.9204 (tptm) cc_final: 0.8867 (tmtt) REVERT: R 90 TYR cc_start: 0.9392 (m-80) cc_final: 0.9040 (m-80) REVERT: R 93 MET cc_start: 0.9277 (mmp) cc_final: 0.8926 (mmm) REVERT: R 139 MET cc_start: 0.8730 (tmm) cc_final: 0.8302 (tmm) REVERT: S 91 MET cc_start: 0.9137 (ppp) cc_final: 0.8902 (ptm) REVERT: S 96 LEU cc_start: 0.9450 (mt) cc_final: 0.8953 (tp) REVERT: T 5 MET cc_start: 0.8136 (mmt) cc_final: 0.7699 (mmm) REVERT: T 25 ASP cc_start: 0.8127 (p0) cc_final: 0.7489 (p0) REVERT: T 26 MET cc_start: 0.8349 (mmp) cc_final: 0.7472 (mmm) REVERT: T 43 MET cc_start: 0.8242 (tmm) cc_final: 0.7446 (tmm) REVERT: T 73 ASP cc_start: 0.8942 (p0) cc_final: 0.8701 (p0) REVERT: T 75 GLU cc_start: 0.9715 (mm-30) cc_final: 0.9476 (mm-30) REVERT: T 96 MET cc_start: 0.9145 (tpp) cc_final: 0.8855 (tpp) REVERT: T 127 MET cc_start: 0.7172 (ttp) cc_final: 0.6354 (ttt) REVERT: T 214 MET cc_start: 0.9119 (mmp) cc_final: 0.8219 (ttt) REVERT: g 80 MET cc_start: 0.7853 (mmp) cc_final: 0.7357 (mmm) REVERT: g 131 MET cc_start: 0.7998 (mpp) cc_final: 0.7789 (mmt) REVERT: h 4 ARG cc_start: 0.7382 (pmt-80) cc_final: 0.6821 (mtp180) REVERT: h 7 SER cc_start: 0.9050 (m) cc_final: 0.8842 (p) REVERT: h 105 ILE cc_start: 0.8890 (tt) cc_final: 0.7829 (tt) REVERT: h 147 PHE cc_start: 0.8738 (m-80) cc_final: 0.8323 (m-10) REVERT: h 192 ILE cc_start: 0.9536 (tp) cc_final: 0.9302 (pt) REVERT: i 25 MET cc_start: 0.9346 (mtt) cc_final: 0.9072 (mmt) REVERT: i 72 MET cc_start: 0.8869 (ptp) cc_final: 0.8506 (ptp) REVERT: i 89 GLU cc_start: 0.9706 (tp30) cc_final: 0.9472 (tp30) REVERT: i 95 GLN cc_start: 0.9452 (mm-40) cc_final: 0.8841 (tp40) REVERT: i 178 ASP cc_start: 0.9206 (t0) cc_final: 0.8719 (p0) REVERT: j 18 GLN cc_start: 0.9295 (mp10) cc_final: 0.9016 (mp10) REVERT: j 20 GLU cc_start: 0.8866 (pt0) cc_final: 0.8376 (tm-30) REVERT: j 21 TYR cc_start: 0.9407 (m-10) cc_final: 0.9146 (m-10) REVERT: j 106 TYR cc_start: 0.9126 (t80) cc_final: 0.8792 (t80) REVERT: k 59 MET cc_start: 0.9292 (ptp) cc_final: 0.8816 (ppp) REVERT: k 79 SER cc_start: 0.8492 (m) cc_final: 0.7937 (p) REVERT: k 189 MET cc_start: 0.8396 (mmm) cc_final: 0.8186 (mmm) REVERT: k 206 MET cc_start: 0.7627 (ttt) cc_final: 0.6649 (tmm) REVERT: l 6 TYR cc_start: 0.8269 (m-80) cc_final: 0.7881 (m-80) REVERT: l 88 MET cc_start: 0.9681 (mmm) cc_final: 0.9433 (mmt) REVERT: l 139 ASP cc_start: 0.8683 (t0) cc_final: 0.7822 (p0) REVERT: l 140 MET cc_start: 0.8614 (mtm) cc_final: 0.8167 (mtm) REVERT: l 224 TYR cc_start: 0.8157 (m-80) cc_final: 0.7774 (m-80) REVERT: l 232 PHE cc_start: 0.9292 (m-10) cc_final: 0.9006 (m-80) REVERT: m 27 MET cc_start: 0.9458 (mtt) cc_final: 0.9223 (mtp) REVERT: m 47 PHE cc_start: 0.9454 (m-10) cc_final: 0.9220 (m-10) REVERT: m 75 MET cc_start: 0.9075 (ttm) cc_final: 0.8112 (ttt) REVERT: m 117 MET cc_start: 0.8921 (mmt) cc_final: 0.8490 (mmm) REVERT: m 135 PHE cc_start: 0.8842 (p90) cc_final: 0.8066 (p90) REVERT: m 137 LEU cc_start: 0.8733 (mt) cc_final: 0.8332 (mt) REVERT: m 147 GLN cc_start: 0.8838 (mm-40) cc_final: 0.8308 (mp10) REVERT: n 95 MET cc_start: 0.8925 (mmp) cc_final: 0.8602 (mmm) REVERT: n 119 MET cc_start: 0.8513 (ptm) cc_final: 0.8126 (ptt) REVERT: n 120 MET cc_start: 0.8803 (tmm) cc_final: 0.8327 (ttp) REVERT: o 57 GLN cc_start: 0.9373 (mt0) cc_final: 0.9015 (tt0) REVERT: o 64 GLU cc_start: 0.8938 (tm-30) cc_final: 0.8735 (tm-30) REVERT: o 84 LYS cc_start: 0.8438 (pttt) cc_final: 0.8206 (pttt) REVERT: o 85 GLN cc_start: 0.9278 (mt0) cc_final: 0.8996 (mt0) REVERT: o 127 MET cc_start: 0.8226 (mmm) cc_final: 0.7709 (mtp) REVERT: o 148 GLU cc_start: 0.8913 (pm20) cc_final: 0.8708 (pm20) REVERT: p 12 MET cc_start: 0.8816 (ttm) cc_final: 0.8267 (ttm) REVERT: p 14 MET cc_start: 0.8485 (mtm) cc_final: 0.8244 (mtm) REVERT: p 31 GLN cc_start: 0.8955 (mt0) cc_final: 0.8290 (mm-40) REVERT: p 47 ASP cc_start: 0.9174 (m-30) cc_final: 0.8856 (p0) REVERT: p 88 MET cc_start: 0.9195 (tmm) cc_final: 0.8845 (tmm) REVERT: p 90 MET cc_start: 0.8905 (tpp) cc_final: 0.8342 (mmp) REVERT: p 146 MET cc_start: 0.9111 (mtm) cc_final: 0.8582 (mtp) REVERT: p 158 MET cc_start: 0.7431 (mtp) cc_final: 0.6966 (ttm) REVERT: p 171 MET cc_start: 0.9481 (mmp) cc_final: 0.9183 (tpp) REVERT: q 90 ASP cc_start: 0.9128 (m-30) cc_final: 0.8795 (m-30) REVERT: q 196 PHE cc_start: 0.8276 (m-80) cc_final: 0.8030 (m-80) REVERT: r 45 MET cc_start: 0.8873 (ttm) cc_final: 0.8387 (ttm) REVERT: r 67 GLU cc_start: 0.9384 (tt0) cc_final: 0.9039 (tp30) REVERT: r 93 MET cc_start: 0.9016 (mpp) cc_final: 0.8106 (mpp) REVERT: r 100 MET cc_start: 0.8470 (mtm) cc_final: 0.8121 (mtt) REVERT: r 102 CYS cc_start: 0.9166 (m) cc_final: 0.8129 (t) REVERT: s 18 GLU cc_start: 0.8440 (tp30) cc_final: 0.7448 (mp0) REVERT: s 40 SER cc_start: 0.7700 (t) cc_final: 0.7140 (p) REVERT: t 26 MET cc_start: 0.8417 (mmt) cc_final: 0.8179 (mmm) REVERT: t 43 MET cc_start: 0.8321 (ttp) cc_final: 0.7757 (tmm) REVERT: t 70 MET cc_start: 0.9217 (mtm) cc_final: 0.8844 (ptm) REVERT: t 96 MET cc_start: 0.9241 (mmp) cc_final: 0.8628 (tpp) REVERT: t 103 MET cc_start: 0.7661 (tpp) cc_final: 0.7423 (tpp) REVERT: t 127 MET cc_start: 0.8325 (ttp) cc_final: 0.7783 (ttp) REVERT: t 160 LEU cc_start: 0.9450 (mt) cc_final: 0.9184 (mt) REVERT: t 214 MET cc_start: 0.8476 (mtt) cc_final: 0.7621 (tpt) outliers start: 12 outliers final: 4 residues processed: 991 average time/residue: 0.9081 time to fit residues: 1573.6790 Evaluate side-chains 741 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 736 time to evaluate : 9.099 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1060 optimal weight: 7.9990 chunk 722 optimal weight: 10.0000 chunk 18 optimal weight: 30.0000 chunk 947 optimal weight: 9.9990 chunk 525 optimal weight: 9.9990 chunk 1086 optimal weight: 30.0000 chunk 879 optimal weight: 8.9990 chunk 1 optimal weight: 50.0000 chunk 650 optimal weight: 9.9990 chunk 1142 optimal weight: 6.9990 chunk 321 optimal weight: 0.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 247 GLN ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 743 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 78 HIS ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 459 GLN W 203 GLN W 362 ASN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 296 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 332 GLN Y 344 HIS Y 365 GLN ** Y 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 225 GLN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 101 GLN ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 240 HIS ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 4 GLN ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 141 GLN ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN B 257 GLN ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 241 HIS D 135 HIS ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 323 HIS F 83 ASN F 130 GLN ** I 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN P 61 GLN ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** Q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 152 GLN T 61 GLN ** h 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 159 ASN ** k 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 143 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 28 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 55 GLN ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7450 moved from start: 0.4797 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.107 105506 Z= 0.331 Angle : 0.754 11.506 142737 Z= 0.393 Chirality : 0.045 0.320 16246 Planarity : 0.005 0.093 18460 Dihedral : 6.784 131.456 14688 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 20.97 Ramachandran Plot: Outliers : 0.08 % Allowed : 9.51 % Favored : 90.40 % Rotamer: Outliers : 0.07 % Allowed : 3.59 % Favored : 96.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.02 % 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: -1.78 (0.07), residues: 13243 helix: -0.22 (0.07), residues: 5927 sheet: -0.77 (0.12), residues: 1892 loop : -2.41 (0.08), residues: 5424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP j 156 HIS 0.012 0.002 HIS C 90 PHE 0.058 0.002 PHE U 766 TYR 0.032 0.002 TYR r 88 ARG 0.011 0.001 ARG Y 46 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 869 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 861 time to evaluate : 11.293 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 43 ASP cc_start: 0.7442 (p0) cc_final: 0.7029 (t0) REVERT: U 185 MET cc_start: -0.2179 (tpt) cc_final: -0.2917 (tpp) REVERT: U 188 MET cc_start: 0.6868 (ppp) cc_final: 0.6537 (ppp) REVERT: U 351 MET cc_start: 0.8360 (tmm) cc_final: 0.8116 (tmm) REVERT: U 423 MET cc_start: 0.7260 (ttt) cc_final: 0.6729 (ptm) REVERT: U 560 MET cc_start: 0.5435 (mmt) cc_final: 0.4989 (mmp) REVERT: V 139 MET cc_start: 0.7559 (mpp) cc_final: 0.7256 (pmm) REVERT: V 485 ASP cc_start: 0.9082 (t0) cc_final: 0.8853 (t0) REVERT: V 489 MET cc_start: 0.8143 (mtm) cc_final: 0.7492 (mmp) REVERT: W 44 ILE cc_start: 0.7830 (tt) cc_final: 0.7506 (mp) REVERT: W 76 GLU cc_start: 0.7341 (mp0) cc_final: 0.7119 (mp0) REVERT: W 104 MET cc_start: 0.7409 (mtm) cc_final: 0.7196 (mmm) REVERT: W 177 MET cc_start: 0.8276 (tpp) cc_final: 0.7655 (tmm) REVERT: W 245 LYS cc_start: 0.9437 (mmmt) cc_final: 0.9077 (tppt) REVERT: W 366 MET cc_start: 0.9277 (mtt) cc_final: 0.8843 (mtt) REVERT: W 436 MET cc_start: 0.8728 (tpt) cc_final: 0.8440 (tpt) REVERT: X 251 LEU cc_start: 0.9730 (tp) cc_final: 0.9442 (mt) REVERT: X 253 TYR cc_start: 0.9284 (m-80) cc_final: 0.8892 (m-80) REVERT: Y 50 MET cc_start: 0.8071 (mmp) cc_final: 0.7801 (mmt) REVERT: Y 73 MET cc_start: 0.6305 (ttm) cc_final: 0.5640 (ttt) REVERT: Y 199 GLU cc_start: 0.9387 (mt-10) cc_final: 0.9079 (mt-10) REVERT: Y 228 MET cc_start: 0.8368 (mtm) cc_final: 0.8078 (mtp) REVERT: Y 299 MET cc_start: 0.8067 (mmm) cc_final: 0.7300 (mmt) REVERT: Z 69 PHE cc_start: 0.6664 (t80) cc_final: 0.6285 (t80) REVERT: a 312 MET cc_start: 0.8957 (mtm) cc_final: 0.8488 (ptm) REVERT: c 57 MET cc_start: 0.8935 (mtp) cc_final: 0.8665 (mtp) REVERT: c 154 LYS cc_start: 0.9255 (tptt) cc_final: 0.8953 (tppt) REVERT: c 234 TYR cc_start: 0.7828 (t80) cc_final: 0.7287 (t80) REVERT: d 95 MET cc_start: 0.1175 (mmp) cc_final: 0.0846 (mmp) REVERT: d 110 ASN cc_start: 0.8000 (t0) cc_final: 0.7661 (t0) REVERT: d 111 ARG cc_start: 0.7604 (mtm-85) cc_final: 0.7116 (mmt-90) REVERT: d 172 ASP cc_start: 0.8889 (t0) cc_final: 0.8488 (m-30) REVERT: d 206 MET cc_start: 0.7494 (ptm) cc_final: 0.7134 (ttp) REVERT: e 67 MET cc_start: 0.8659 (mtm) cc_final: 0.8402 (mtt) REVERT: f 306 GLU cc_start: 0.3501 (tp30) cc_final: 0.2229 (mm-30) REVERT: f 393 ASP cc_start: 0.5724 (m-30) cc_final: 0.5015 (t0) REVERT: f 505 MET cc_start: 0.0936 (ttt) cc_final: 0.0284 (tpt) REVERT: f 845 ARG cc_start: 0.7421 (tpm170) cc_final: 0.7031 (ttt180) REVERT: A 138 MET cc_start: 0.9066 (mmp) cc_final: 0.8853 (mmm) REVERT: A 163 MET cc_start: 0.9251 (mmp) cc_final: 0.8973 (mmp) REVERT: A 164 MET cc_start: 0.9355 (ttt) cc_final: 0.8829 (tpp) REVERT: A 275 ASP cc_start: 0.8808 (t70) cc_final: 0.8241 (t0) REVERT: A 318 LEU cc_start: 0.9332 (tp) cc_final: 0.9023 (pp) REVERT: A 332 MET cc_start: 0.9032 (tmm) cc_final: 0.8801 (tmm) REVERT: A 353 HIS cc_start: 0.9658 (t-90) cc_final: 0.9269 (t-170) REVERT: A 394 MET cc_start: 0.9419 (mmm) cc_final: 0.9053 (mmp) REVERT: A 430 MET cc_start: 0.9295 (ttp) cc_final: 0.8988 (ttp) REVERT: B 107 MET cc_start: 0.8298 (tpp) cc_final: 0.7905 (tpp) REVERT: B 210 TYR cc_start: 0.9137 (m-10) cc_final: 0.8688 (m-80) REVERT: B 214 MET cc_start: 0.9367 (tpt) cc_final: 0.8403 (tpp) REVERT: B 324 ASP cc_start: 0.8625 (t0) cc_final: 0.8166 (p0) REVERT: B 365 PHE cc_start: 0.9146 (m-80) cc_final: 0.8646 (m-80) REVERT: C 138 MET cc_start: 0.9157 (mmt) cc_final: 0.8766 (mmm) REVERT: C 237 MET cc_start: 0.9695 (mpp) cc_final: 0.9481 (mpp) REVERT: C 248 MET cc_start: 0.7924 (mpp) cc_final: 0.7295 (mpp) REVERT: C 293 MET cc_start: 0.8333 (ttt) cc_final: 0.8078 (tmm) REVERT: C 391 MET cc_start: 0.9310 (mmp) cc_final: 0.9061 (mmp) REVERT: D 139 LEU cc_start: 0.9502 (mt) cc_final: 0.9230 (mt) REVERT: D 153 MET cc_start: 0.8323 (tpp) cc_final: 0.7566 (tpp) REVERT: D 291 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8671 (mm-30) REVERT: D 309 MET cc_start: 0.9302 (mtt) cc_final: 0.8875 (mmm) REVERT: E 264 MET cc_start: 0.8793 (mmm) cc_final: 0.8423 (mmm) REVERT: E 275 MET cc_start: 0.9156 (mtt) cc_final: 0.8159 (mpp) REVERT: E 289 LEU cc_start: 0.9462 (tt) cc_final: 0.9143 (pp) REVERT: F 206 MET cc_start: 0.9067 (mmm) cc_final: 0.8632 (mmm) REVERT: F 225 MET cc_start: 0.8562 (mpp) cc_final: 0.8093 (mpp) REVERT: F 310 MET cc_start: 0.9232 (tmm) cc_final: 0.9030 (tmm) REVERT: F 390 ASP cc_start: 0.9280 (m-30) cc_final: 0.9054 (m-30) REVERT: F 396 CYS cc_start: 0.9507 (m) cc_final: 0.9262 (m) REVERT: F 405 MET cc_start: 0.9156 (tpt) cc_final: 0.8875 (tpp) REVERT: G 80 MET cc_start: 0.7278 (mmm) cc_final: 0.6510 (mmm) REVERT: G 92 GLN cc_start: 0.9612 (tm-30) cc_final: 0.9264 (tm-30) REVERT: G 96 TYR cc_start: 0.8324 (t80) cc_final: 0.7841 (t80) REVERT: H 79 MET cc_start: 0.8975 (ppp) cc_final: 0.8767 (ppp) REVERT: I 25 MET cc_start: 0.9346 (mmt) cc_final: 0.8987 (mmt) REVERT: I 60 PHE cc_start: 0.7415 (t80) cc_final: 0.6977 (t80) REVERT: I 72 MET cc_start: 0.9379 (ptp) cc_final: 0.9064 (ptm) REVERT: I 82 ASP cc_start: 0.9041 (m-30) cc_final: 0.8683 (m-30) REVERT: I 174 MET cc_start: 0.9077 (mmp) cc_final: 0.8821 (mmm) REVERT: K 139 VAL cc_start: 0.9093 (p) cc_final: 0.8701 (t) REVERT: K 157 ASP cc_start: 0.9060 (t0) cc_final: 0.8682 (t0) REVERT: L 6 TYR cc_start: 0.8446 (m-80) cc_final: 0.7870 (m-80) REVERT: L 132 LEU cc_start: 0.8883 (mt) cc_final: 0.8483 (tp) REVERT: L 154 PHE cc_start: 0.8615 (m-80) cc_final: 0.8155 (m-80) REVERT: L 176 MET cc_start: 0.9289 (ptm) cc_final: 0.9003 (ptm) REVERT: M 75 MET cc_start: 0.9042 (ttp) cc_final: 0.8541 (tpp) REVERT: M 184 MET cc_start: 0.7806 (tpt) cc_final: 0.7567 (tpt) REVERT: M 233 GLU cc_start: 0.9226 (pt0) cc_final: 0.8843 (pp20) REVERT: N 4 MET cc_start: 0.8639 (tpp) cc_final: 0.8335 (tpp) REVERT: N 116 MET cc_start: 0.8737 (mtt) cc_final: 0.7741 (mmm) REVERT: N 119 MET cc_start: 0.8748 (ptm) cc_final: 0.7889 (ppp) REVERT: N 120 MET cc_start: 0.9170 (ttm) cc_final: 0.8254 (ttm) REVERT: O 64 GLU cc_start: 0.9318 (mt-10) cc_final: 0.9089 (pt0) REVERT: O 127 MET cc_start: 0.7436 (mtm) cc_final: 0.6918 (mtm) REVERT: O 141 LYS cc_start: 0.9253 (tptp) cc_final: 0.9048 (tptp) REVERT: O 146 MET cc_start: 0.7321 (mtm) cc_final: 0.6899 (mtt) REVERT: P 12 MET cc_start: 0.8293 (ttm) cc_final: 0.7859 (mtp) REVERT: P 45 MET cc_start: 0.8989 (mpp) cc_final: 0.8299 (mpp) REVERT: P 88 MET cc_start: 0.9006 (tmm) cc_final: 0.8792 (tmm) REVERT: P 97 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8121 (mt-10) REVERT: Q 28 MET cc_start: 0.8607 (mmt) cc_final: 0.8351 (mmt) REVERT: Q 38 MET cc_start: 0.8342 (mmp) cc_final: 0.7882 (mmp) REVERT: Q 40 GLU cc_start: 0.9279 (mm-30) cc_final: 0.8895 (pp20) REVERT: R 54 PHE cc_start: 0.9551 (t80) cc_final: 0.9205 (t80) REVERT: R 81 LYS cc_start: 0.9213 (tptm) cc_final: 0.8983 (tmtt) REVERT: R 90 TYR cc_start: 0.9497 (m-80) cc_final: 0.9211 (m-80) REVERT: R 93 MET cc_start: 0.9312 (mmp) cc_final: 0.8998 (mmm) REVERT: R 139 MET cc_start: 0.8952 (tmm) cc_final: 0.8444 (tmm) REVERT: T 5 MET cc_start: 0.8126 (mmt) cc_final: 0.7614 (mmm) REVERT: T 25 ASP cc_start: 0.8211 (p0) cc_final: 0.7656 (p0) REVERT: T 26 MET cc_start: 0.8392 (mmp) cc_final: 0.7544 (mmm) REVERT: T 43 MET cc_start: 0.8191 (tmm) cc_final: 0.7508 (tmm) REVERT: T 61 GLN cc_start: 0.8774 (OUTLIER) cc_final: 0.8561 (pp30) REVERT: T 73 ASP cc_start: 0.8873 (p0) cc_final: 0.8595 (p0) REVERT: T 127 MET cc_start: 0.7276 (ttp) cc_final: 0.6472 (ttt) REVERT: g 80 MET cc_start: 0.7696 (mmp) cc_final: 0.7118 (mmm) REVERT: g 131 MET cc_start: 0.7834 (mpp) cc_final: 0.7436 (mpp) REVERT: h 4 ARG cc_start: 0.7327 (pmt-80) cc_final: 0.7082 (mtp180) REVERT: h 92 LYS cc_start: 0.9654 (mtpt) cc_final: 0.9318 (mtmm) REVERT: h 147 PHE cc_start: 0.8879 (m-80) cc_final: 0.8291 (m-10) REVERT: h 192 ILE cc_start: 0.9610 (tp) cc_final: 0.9346 (pt) REVERT: i 25 MET cc_start: 0.9368 (mtt) cc_final: 0.9146 (mmt) REVERT: i 72 MET cc_start: 0.8942 (ptp) cc_final: 0.8494 (ptp) REVERT: i 95 GLN cc_start: 0.9449 (mm-40) cc_final: 0.8720 (tp40) REVERT: j 20 GLU cc_start: 0.8875 (pt0) cc_final: 0.8626 (pt0) REVERT: j 21 TYR cc_start: 0.9424 (m-10) cc_final: 0.9113 (m-10) REVERT: j 106 TYR cc_start: 0.9242 (t80) cc_final: 0.8898 (t80) REVERT: k 59 MET cc_start: 0.9385 (ptp) cc_final: 0.8689 (ppp) REVERT: k 206 MET cc_start: 0.7580 (ttt) cc_final: 0.6567 (tmm) REVERT: l 6 TYR cc_start: 0.8549 (m-80) cc_final: 0.8184 (m-80) REVERT: l 139 ASP cc_start: 0.8705 (t0) cc_final: 0.7888 (p0) REVERT: l 140 MET cc_start: 0.8544 (mtm) cc_final: 0.8256 (mtm) REVERT: l 159 MET cc_start: 0.8254 (tpt) cc_final: 0.7870 (tpp) REVERT: l 224 TYR cc_start: 0.8168 (m-80) cc_final: 0.7718 (m-80) REVERT: l 232 PHE cc_start: 0.9422 (m-10) cc_final: 0.9131 (m-80) REVERT: m 27 MET cc_start: 0.9476 (mtt) cc_final: 0.9273 (mtp) REVERT: m 47 PHE cc_start: 0.9557 (m-10) cc_final: 0.9310 (m-10) REVERT: m 75 MET cc_start: 0.9187 (ttm) cc_final: 0.8726 (ttp) REVERT: m 117 MET cc_start: 0.8947 (mmt) cc_final: 0.8526 (mmm) REVERT: m 135 PHE cc_start: 0.8887 (p90) cc_final: 0.8181 (p90) REVERT: m 137 LEU cc_start: 0.8793 (mt) cc_final: 0.8488 (mt) REVERT: m 147 GLN cc_start: 0.8911 (mm-40) cc_final: 0.8367 (mp10) REVERT: m 212 GLU cc_start: 0.8532 (tt0) cc_final: 0.8185 (tt0) REVERT: n 95 MET cc_start: 0.8951 (mmp) cc_final: 0.8628 (mmm) REVERT: n 120 MET cc_start: 0.8948 (tmm) cc_final: 0.8558 (ttp) REVERT: n 147 MET cc_start: 0.7196 (mtt) cc_final: 0.6986 (mmt) REVERT: o 57 GLN cc_start: 0.9387 (mt0) cc_final: 0.9073 (tt0) REVERT: o 64 GLU cc_start: 0.9144 (tm-30) cc_final: 0.8925 (tm-30) REVERT: o 82 MET cc_start: 0.9255 (mmm) cc_final: 0.9021 (mmm) REVERT: o 85 GLN cc_start: 0.9188 (mt0) cc_final: 0.8934 (mt0) REVERT: o 127 MET cc_start: 0.8464 (mmm) cc_final: 0.7852 (mtp) REVERT: o 148 GLU cc_start: 0.8910 (pm20) cc_final: 0.8695 (pm20) REVERT: p 12 MET cc_start: 0.8896 (ttm) cc_final: 0.8397 (ttm) REVERT: p 14 MET cc_start: 0.8123 (mtm) cc_final: 0.7557 (mtm) REVERT: p 47 ASP cc_start: 0.9189 (m-30) cc_final: 0.8808 (p0) REVERT: p 88 MET cc_start: 0.9236 (tmm) cc_final: 0.8886 (tmm) REVERT: p 131 MET cc_start: 0.8288 (mmm) cc_final: 0.8043 (mmm) REVERT: p 146 MET cc_start: 0.9115 (mtm) cc_final: 0.8574 (mtp) REVERT: p 171 MET cc_start: 0.9651 (mmp) cc_final: 0.9443 (tpp) REVERT: q 38 MET cc_start: 0.8916 (mmt) cc_final: 0.8672 (mmp) REVERT: q 90 ASP cc_start: 0.9205 (m-30) cc_final: 0.8909 (m-30) REVERT: q 118 MET cc_start: 0.8934 (mmm) cc_final: 0.8154 (tpp) REVERT: r 45 MET cc_start: 0.8755 (ttm) cc_final: 0.8534 (ttp) REVERT: r 67 GLU cc_start: 0.9410 (tt0) cc_final: 0.9052 (tp30) REVERT: r 93 MET cc_start: 0.8756 (mpp) cc_final: 0.7769 (mpp) REVERT: s 18 GLU cc_start: 0.8447 (tp30) cc_final: 0.7250 (mp0) REVERT: s 40 SER cc_start: 0.8049 (t) cc_final: 0.7520 (p) REVERT: t 5 MET cc_start: 0.7934 (mmp) cc_final: 0.7684 (mmm) REVERT: t 43 MET cc_start: 0.8413 (ttp) cc_final: 0.7146 (ppp) REVERT: t 50 MET cc_start: 0.8557 (ptt) cc_final: 0.8199 (ptt) REVERT: t 70 MET cc_start: 0.8954 (mtm) cc_final: 0.8527 (ptm) REVERT: t 96 MET cc_start: 0.9231 (mmp) cc_final: 0.8636 (tpp) REVERT: t 103 MET cc_start: 0.7909 (tpp) cc_final: 0.7663 (tpp) REVERT: t 127 MET cc_start: 0.8194 (ttp) cc_final: 0.7559 (ttp) REVERT: t 214 MET cc_start: 0.8471 (mtt) cc_final: 0.7514 (tpt) outliers start: 8 outliers final: 3 residues processed: 868 average time/residue: 0.8913 time to fit residues: 1360.2710 Evaluate side-chains 699 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 695 time to evaluate : 9.124 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 428 optimal weight: 30.0000 chunk 1146 optimal weight: 6.9990 chunk 251 optimal weight: 0.2980 chunk 747 optimal weight: 0.9980 chunk 314 optimal weight: 4.9990 chunk 1274 optimal weight: 8.9990 chunk 1057 optimal weight: 2.9990 chunk 589 optimal weight: 10.0000 chunk 105 optimal weight: 50.0000 chunk 421 optimal weight: 3.9990 chunk 668 optimal weight: 10.0000 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 743 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 459 GLN W 203 GLN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 296 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 291 HIS Y 344 HIS Y 388 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 101 GLN ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 4 GLN ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 55 GLN f 12 GLN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 286 GLN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 323 HIS I 53 HIS ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN Q 82 ASN ** S 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 152 GLN h 95 GLN ** h 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 214 ASN l 43 HIS p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 89 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7399 moved from start: 0.4889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 105506 Z= 0.188 Angle : 0.655 13.219 142737 Z= 0.334 Chirality : 0.044 0.363 16246 Planarity : 0.004 0.085 18460 Dihedral : 6.455 131.665 14688 Min Nonbonded Distance : 1.934 Molprobity Statistics. All-atom Clashscore : 16.18 Ramachandran Plot: Outliers : 0.08 % Allowed : 7.91 % Favored : 92.02 % Rotamer: Outliers : 0.06 % Allowed : 2.23 % Favored : 97.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.02 % 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: -1.46 (0.07), residues: 13243 helix: 0.09 (0.07), residues: 5964 sheet: -0.61 (0.12), residues: 1911 loop : -2.33 (0.08), residues: 5368 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP j 156 HIS 0.011 0.001 HIS k 155 PHE 0.027 0.001 PHE U 875 TYR 0.024 0.001 TYR f 439 ARG 0.008 0.000 ARG F 308 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 913 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 906 time to evaluate : 9.133 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: U 43 ASP cc_start: 0.7448 (p0) cc_final: 0.7023 (t0) REVERT: U 185 MET cc_start: -0.2107 (tpt) cc_final: -0.2839 (tpp) REVERT: U 188 MET cc_start: 0.7155 (ppp) cc_final: 0.6849 (ppp) REVERT: U 351 MET cc_start: 0.8332 (tmm) cc_final: 0.8011 (tmm) REVERT: U 423 MET cc_start: 0.7201 (ttt) cc_final: 0.6680 (ptm) REVERT: U 560 MET cc_start: 0.5232 (mmt) cc_final: 0.4917 (mmp) REVERT: V 139 MET cc_start: 0.7645 (mpp) cc_final: 0.7301 (pmm) REVERT: V 485 ASP cc_start: 0.9039 (t0) cc_final: 0.8768 (t0) REVERT: V 489 MET cc_start: 0.8135 (mtm) cc_final: 0.7528 (mmp) REVERT: W 44 ILE cc_start: 0.7769 (tt) cc_final: 0.7430 (mp) REVERT: W 177 MET cc_start: 0.7708 (tpp) cc_final: 0.6949 (tmm) REVERT: W 230 MET cc_start: 0.7711 (ptt) cc_final: 0.7277 (ptt) REVERT: W 245 LYS cc_start: 0.9347 (mmmt) cc_final: 0.8983 (tppt) REVERT: W 252 ASP cc_start: 0.8991 (t0) cc_final: 0.8148 (m-30) REVERT: W 312 MET cc_start: 0.6811 (tpt) cc_final: 0.6385 (tpp) REVERT: W 366 MET cc_start: 0.9137 (mtt) cc_final: 0.8828 (mtp) REVERT: W 436 MET cc_start: 0.8712 (tpt) cc_final: 0.8142 (tpt) REVERT: X 99 MET cc_start: 0.6487 (tmm) cc_final: 0.6011 (tmm) REVERT: X 173 GLU cc_start: 0.9268 (tt0) cc_final: 0.8664 (pt0) REVERT: X 251 LEU cc_start: 0.9727 (tp) cc_final: 0.9352 (mt) REVERT: X 253 TYR cc_start: 0.9223 (m-80) cc_final: 0.9013 (m-80) REVERT: X 416 ASN cc_start: 0.8620 (m110) cc_final: 0.8391 (t0) REVERT: Y 73 MET cc_start: 0.6100 (ttm) cc_final: 0.5358 (ttt) REVERT: Y 104 MET cc_start: 0.8841 (tpt) cc_final: 0.7804 (tmm) REVERT: Y 199 GLU cc_start: 0.9389 (mt-10) cc_final: 0.9085 (mt-10) REVERT: Y 228 MET cc_start: 0.8285 (mtm) cc_final: 0.7952 (mtt) REVERT: Z 69 PHE cc_start: 0.6370 (t80) cc_final: 0.5950 (t80) REVERT: Z 78 MET cc_start: 0.8275 (mmp) cc_final: 0.7993 (mmp) REVERT: a 312 MET cc_start: 0.9016 (mtm) cc_final: 0.8462 (ptp) REVERT: a 349 MET cc_start: 0.9055 (ttm) cc_final: 0.8297 (mmm) REVERT: c 57 MET cc_start: 0.9025 (mtp) cc_final: 0.8623 (mtp) REVERT: c 154 LYS cc_start: 0.9256 (tptt) cc_final: 0.9054 (tptm) REVERT: c 234 TYR cc_start: 0.7853 (t80) cc_final: 0.7190 (t80) REVERT: d 95 MET cc_start: 0.0591 (mmp) cc_final: 0.0365 (mmt) REVERT: d 110 ASN cc_start: 0.8044 (t0) cc_final: 0.7722 (t0) REVERT: d 111 ARG cc_start: 0.7637 (mtm-85) cc_final: 0.7162 (mpt180) REVERT: d 172 ASP cc_start: 0.8883 (t0) cc_final: 0.8484 (m-30) REVERT: d 206 MET cc_start: 0.7415 (ptm) cc_final: 0.7132 (ttp) REVERT: f 306 GLU cc_start: 0.3883 (tp30) cc_final: 0.2668 (mm-30) REVERT: f 393 ASP cc_start: 0.5661 (m-30) cc_final: 0.4988 (t0) REVERT: f 407 MET cc_start: 0.1956 (mpp) cc_final: 0.1501 (mpp) REVERT: f 505 MET cc_start: 0.0390 (ttt) cc_final: 0.0024 (tpt) REVERT: f 845 ARG cc_start: 0.7394 (tpm170) cc_final: 0.6987 (ttt180) REVERT: A 163 MET cc_start: 0.9262 (mmp) cc_final: 0.8888 (mmm) REVERT: A 164 MET cc_start: 0.9321 (ttt) cc_final: 0.8774 (tpp) REVERT: A 280 ILE cc_start: 0.9236 (mm) cc_final: 0.9000 (mp) REVERT: A 299 MET cc_start: 0.8566 (ppp) cc_final: 0.8336 (ppp) REVERT: A 332 MET cc_start: 0.9004 (tmm) cc_final: 0.8780 (tmm) REVERT: A 353 HIS cc_start: 0.9640 (t-90) cc_final: 0.9271 (t70) REVERT: A 394 MET cc_start: 0.9324 (mmm) cc_final: 0.8980 (mmm) REVERT: A 430 MET cc_start: 0.9200 (ttp) cc_final: 0.8940 (ttp) REVERT: B 107 MET cc_start: 0.8267 (tpp) cc_final: 0.7810 (tpp) REVERT: B 210 TYR cc_start: 0.9152 (m-10) cc_final: 0.8802 (m-80) REVERT: B 324 ASP cc_start: 0.8662 (t0) cc_final: 0.8182 (p0) REVERT: B 365 PHE cc_start: 0.9039 (m-80) cc_final: 0.8622 (m-80) REVERT: B 412 MET cc_start: 0.8328 (mmp) cc_final: 0.6943 (tpp) REVERT: C 65 LEU cc_start: 0.8595 (tt) cc_final: 0.7992 (mt) REVERT: C 72 TYR cc_start: 0.9178 (m-10) cc_final: 0.8683 (m-80) REVERT: C 138 MET cc_start: 0.9197 (mmt) cc_final: 0.8805 (mmm) REVERT: C 230 MET cc_start: 0.8305 (tpp) cc_final: 0.8021 (tpp) REVERT: C 237 MET cc_start: 0.9672 (mpp) cc_final: 0.9436 (mpp) REVERT: C 248 MET cc_start: 0.7703 (mpp) cc_final: 0.7146 (mpp) REVERT: C 293 MET cc_start: 0.8363 (ttt) cc_final: 0.8023 (tmm) REVERT: C 302 ASP cc_start: 0.8918 (t0) cc_final: 0.8668 (t0) REVERT: C 351 MET cc_start: 0.9173 (ptm) cc_final: 0.8913 (ptm) REVERT: C 391 MET cc_start: 0.9302 (mmp) cc_final: 0.9071 (mmp) REVERT: D 139 LEU cc_start: 0.9473 (mt) cc_final: 0.9216 (mt) REVERT: D 151 ILE cc_start: 0.8905 (mm) cc_final: 0.8687 (mm) REVERT: D 153 MET cc_start: 0.8120 (tpp) cc_final: 0.7152 (tpp) REVERT: D 170 MET cc_start: 0.7935 (tpp) cc_final: 0.7720 (tpp) REVERT: D 291 GLU cc_start: 0.8984 (mm-30) cc_final: 0.8698 (mm-30) REVERT: D 309 MET cc_start: 0.9270 (mtt) cc_final: 0.8880 (mmm) REVERT: D 370 ILE cc_start: 0.8932 (mp) cc_final: 0.8687 (mm) REVERT: E 264 MET cc_start: 0.8627 (mmm) cc_final: 0.8258 (mmm) REVERT: E 275 MET cc_start: 0.9173 (mtt) cc_final: 0.8134 (mpp) REVERT: E 289 LEU cc_start: 0.9449 (tt) cc_final: 0.9146 (pp) REVERT: F 206 MET cc_start: 0.9102 (mmm) cc_final: 0.8751 (mmm) REVERT: F 225 MET cc_start: 0.8499 (mpp) cc_final: 0.7954 (mpp) REVERT: F 390 ASP cc_start: 0.9312 (m-30) cc_final: 0.9093 (m-30) REVERT: F 396 CYS cc_start: 0.9459 (m) cc_final: 0.8522 (t) REVERT: F 405 MET cc_start: 0.9032 (tpt) cc_final: 0.8795 (tpp) REVERT: G 80 MET cc_start: 0.7545 (mmm) cc_final: 0.6675 (mmm) REVERT: G 131 MET cc_start: 0.8579 (mpp) cc_final: 0.8359 (mpp) REVERT: G 144 ASP cc_start: 0.8145 (t0) cc_final: 0.7895 (t0) REVERT: I 25 MET cc_start: 0.9368 (mmt) cc_final: 0.9034 (mmt) REVERT: I 60 PHE cc_start: 0.7373 (t80) cc_final: 0.6897 (t80) REVERT: I 72 MET cc_start: 0.9340 (ptp) cc_final: 0.9077 (ptm) REVERT: I 82 ASP cc_start: 0.8940 (m-30) cc_final: 0.8577 (m-30) REVERT: I 174 MET cc_start: 0.9097 (mmp) cc_final: 0.8869 (mmm) REVERT: K 139 VAL cc_start: 0.9220 (p) cc_final: 0.8803 (t) REVERT: K 157 ASP cc_start: 0.9210 (t0) cc_final: 0.8840 (t0) REVERT: L 6 TYR cc_start: 0.8369 (m-80) cc_final: 0.7756 (m-80) REVERT: L 132 LEU cc_start: 0.8878 (mt) cc_final: 0.8494 (tp) REVERT: L 154 PHE cc_start: 0.8611 (m-80) cc_final: 0.8104 (m-80) REVERT: L 176 MET cc_start: 0.9229 (ptm) cc_final: 0.8923 (ptm) REVERT: M 135 PHE cc_start: 0.8527 (p90) cc_final: 0.8214 (p90) REVERT: M 184 MET cc_start: 0.7924 (tpt) cc_final: 0.7672 (tpt) REVERT: M 233 GLU cc_start: 0.9236 (pt0) cc_final: 0.8839 (pp20) REVERT: N 4 MET cc_start: 0.8452 (tpp) cc_final: 0.8105 (tpp) REVERT: N 86 MET cc_start: 0.8919 (tpp) cc_final: 0.8716 (tpp) REVERT: N 116 MET cc_start: 0.8529 (mtt) cc_final: 0.7607 (mmm) REVERT: N 119 MET cc_start: 0.8461 (ptm) cc_final: 0.7462 (ppp) REVERT: N 120 MET cc_start: 0.9208 (ttm) cc_final: 0.8401 (ttp) REVERT: O 86 MET cc_start: 0.9287 (ttm) cc_final: 0.9011 (ttp) REVERT: O 127 MET cc_start: 0.7286 (mtm) cc_final: 0.6808 (mtm) REVERT: O 141 LYS cc_start: 0.9341 (tptp) cc_final: 0.9104 (tptp) REVERT: O 146 MET cc_start: 0.7368 (mtm) cc_final: 0.6976 (mtt) REVERT: P 12 MET cc_start: 0.8409 (ttm) cc_final: 0.8012 (mtp) REVERT: P 45 MET cc_start: 0.8763 (mpp) cc_final: 0.8525 (mpp) REVERT: P 204 MET cc_start: 0.8980 (mmm) cc_final: 0.8532 (mmp) REVERT: Q 38 MET cc_start: 0.8247 (mmp) cc_final: 0.7831 (mmp) REVERT: Q 40 GLU cc_start: 0.9307 (mm-30) cc_final: 0.8899 (pp20) REVERT: Q 158 GLU cc_start: 0.9218 (pt0) cc_final: 0.8882 (tp30) REVERT: Q 159 LEU cc_start: 0.9674 (tp) cc_final: 0.9409 (mm) REVERT: R 90 TYR cc_start: 0.9528 (m-80) cc_final: 0.9255 (m-80) REVERT: R 93 MET cc_start: 0.9316 (mmp) cc_final: 0.8965 (mmm) REVERT: R 151 GLN cc_start: 0.9171 (mt0) cc_final: 0.8962 (mt0) REVERT: S 96 LEU cc_start: 0.9558 (mt) cc_final: 0.9125 (tp) REVERT: S 158 MET cc_start: 0.7938 (ptp) cc_final: 0.7719 (ptp) REVERT: T 5 MET cc_start: 0.8285 (mmt) cc_final: 0.7888 (mmm) REVERT: T 25 ASP cc_start: 0.8164 (p0) cc_final: 0.7652 (p0) REVERT: T 26 MET cc_start: 0.8548 (mmp) cc_final: 0.7422 (mmm) REVERT: T 43 MET cc_start: 0.8177 (tmm) cc_final: 0.7458 (tmm) REVERT: T 127 MET cc_start: 0.7220 (ttp) cc_final: 0.6865 (ttp) REVERT: T 214 MET cc_start: 0.9071 (mmp) cc_final: 0.8076 (ttt) REVERT: g 80 MET cc_start: 0.7582 (mmp) cc_final: 0.7281 (mmm) REVERT: g 131 MET cc_start: 0.7868 (mpp) cc_final: 0.7552 (mpp) REVERT: h 92 LYS cc_start: 0.9615 (mtpt) cc_final: 0.9258 (mtmm) REVERT: h 147 PHE cc_start: 0.8812 (m-80) cc_final: 0.8207 (m-10) REVERT: i 25 MET cc_start: 0.9352 (mtt) cc_final: 0.9149 (mmt) REVERT: i 72 MET cc_start: 0.8836 (ptp) cc_final: 0.8411 (ptp) REVERT: i 84 ASN cc_start: 0.9157 (m110) cc_final: 0.8956 (m110) REVERT: i 95 GLN cc_start: 0.9419 (mm-40) cc_final: 0.8572 (tp40) REVERT: j 20 GLU cc_start: 0.8799 (pt0) cc_final: 0.8476 (tm-30) REVERT: j 106 TYR cc_start: 0.9114 (t80) cc_final: 0.8807 (t80) REVERT: k 59 MET cc_start: 0.9320 (ptp) cc_final: 0.8690 (ppp) REVERT: k 78 MET cc_start: 0.7877 (ptp) cc_final: 0.7509 (ptp) REVERT: k 79 SER cc_start: 0.8740 (m) cc_final: 0.8188 (p) REVERT: k 117 SER cc_start: 0.8521 (m) cc_final: 0.8278 (p) REVERT: k 189 MET cc_start: 0.8452 (mmm) cc_final: 0.8249 (mmm) REVERT: l 6 TYR cc_start: 0.8590 (m-80) cc_final: 0.8349 (m-80) REVERT: l 88 MET cc_start: 0.9686 (mmm) cc_final: 0.9407 (mmt) REVERT: l 139 ASP cc_start: 0.9028 (t0) cc_final: 0.8193 (p0) REVERT: l 140 MET cc_start: 0.9151 (mtm) cc_final: 0.8581 (mtt) REVERT: l 159 MET cc_start: 0.8181 (tpt) cc_final: 0.7809 (tpp) REVERT: l 224 TYR cc_start: 0.8091 (m-80) cc_final: 0.7696 (m-80) REVERT: l 232 PHE cc_start: 0.9408 (m-10) cc_final: 0.9115 (m-80) REVERT: m 27 MET cc_start: 0.9475 (mtt) cc_final: 0.9237 (mtp) REVERT: m 47 PHE cc_start: 0.9442 (m-10) cc_final: 0.9192 (m-10) REVERT: m 75 MET cc_start: 0.9166 (ttm) cc_final: 0.8686 (ttp) REVERT: m 117 MET cc_start: 0.8933 (mmt) cc_final: 0.8570 (mmm) REVERT: m 135 PHE cc_start: 0.8869 (p90) cc_final: 0.8102 (p90) REVERT: m 137 LEU cc_start: 0.9026 (mt) cc_final: 0.8747 (mt) REVERT: m 147 GLN cc_start: 0.8871 (mm-40) cc_final: 0.8319 (mp10) REVERT: m 181 MET cc_start: 0.8968 (pmm) cc_final: 0.8766 (pmm) REVERT: n 95 MET cc_start: 0.8906 (mmp) cc_final: 0.8687 (mmm) REVERT: n 120 MET cc_start: 0.8860 (tmm) cc_final: 0.8550 (ttp) REVERT: o 14 LEU cc_start: 0.9187 (mm) cc_final: 0.8986 (pp) REVERT: o 57 GLN cc_start: 0.9360 (mt0) cc_final: 0.9045 (tt0) REVERT: o 64 GLU cc_start: 0.9082 (tm-30) cc_final: 0.8881 (tm-30) REVERT: o 85 GLN cc_start: 0.9209 (mt0) cc_final: 0.9004 (mt0) REVERT: o 127 MET cc_start: 0.8324 (mmm) cc_final: 0.7935 (mtp) REVERT: o 148 GLU cc_start: 0.8852 (pm20) cc_final: 0.8652 (pm20) REVERT: p 4 MET cc_start: 0.9195 (mmt) cc_final: 0.8800 (mmt) REVERT: p 12 MET cc_start: 0.8783 (ttm) cc_final: 0.8379 (ttm) REVERT: p 14 MET cc_start: 0.8365 (mtm) cc_final: 0.8050 (mtm) REVERT: p 31 GLN cc_start: 0.8797 (mt0) cc_final: 0.8128 (mm-40) REVERT: p 47 ASP cc_start: 0.9202 (m-30) cc_final: 0.8824 (p0) REVERT: p 88 MET cc_start: 0.9211 (tmm) cc_final: 0.8847 (tmm) REVERT: p 131 MET cc_start: 0.8294 (mmm) cc_final: 0.8069 (mmm) REVERT: p 146 MET cc_start: 0.9125 (mtm) cc_final: 0.8719 (mtm) REVERT: p 171 MET cc_start: 0.9576 (mmp) cc_final: 0.9271 (tpp) REVERT: q 90 ASP cc_start: 0.9150 (m-30) cc_final: 0.8861 (m-30) REVERT: q 118 MET cc_start: 0.8949 (mmm) cc_final: 0.8496 (mmm) REVERT: r 45 MET cc_start: 0.8817 (ttm) cc_final: 0.8307 (ttm) REVERT: r 67 GLU cc_start: 0.9374 (tt0) cc_final: 0.9075 (tp30) REVERT: r 93 MET cc_start: 0.8749 (mpp) cc_final: 0.7690 (mpp) REVERT: r 102 CYS cc_start: 0.9227 (m) cc_final: 0.8999 (m) REVERT: s 18 GLU cc_start: 0.8643 (tp30) cc_final: 0.7587 (mp0) REVERT: s 40 SER cc_start: 0.7754 (t) cc_final: 0.7194 (p) REVERT: s 144 MET cc_start: 0.8990 (mpp) cc_final: 0.8781 (mpp) REVERT: t 26 MET cc_start: 0.7667 (mmm) cc_final: 0.7397 (mmm) REVERT: t 43 MET cc_start: 0.8045 (ttp) cc_final: 0.7421 (tmm) REVERT: t 70 MET cc_start: 0.8934 (mtm) cc_final: 0.8370 (ptm) REVERT: t 96 MET cc_start: 0.9183 (mmp) cc_final: 0.8517 (tpp) REVERT: t 127 MET cc_start: 0.8150 (ttp) cc_final: 0.7583 (ttp) REVERT: t 214 MET cc_start: 0.8434 (mtt) cc_final: 0.7455 (tpt) outliers start: 7 outliers final: 3 residues processed: 912 average time/residue: 0.9376 time to fit residues: 1509.6043 Evaluate side-chains 724 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 721 time to evaluate : 9.072 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1228 optimal weight: 6.9990 chunk 143 optimal weight: 20.0000 chunk 726 optimal weight: 5.9990 chunk 930 optimal weight: 9.9990 chunk 720 optimal weight: 3.9990 chunk 1072 optimal weight: 10.0000 chunk 711 optimal weight: 0.0770 chunk 1269 optimal weight: 9.9990 chunk 794 optimal weight: 0.5980 chunk 773 optimal weight: 20.0000 chunk 586 optimal weight: 8.9990 overall best weight: 3.5344 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 743 ASN ** 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 124 ASN ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 459 GLN W 203 GLN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 213 GLN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN Y 344 HIS Y 388 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 256 ASN ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 55 GLN f 12 GLN A 47 GLN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 135 HIS D 158 GLN ** D 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 312 ASN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 412 GLN ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN O 62 ASN ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN Q 82 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 143 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 28 ASN p 93 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7412 moved from start: 0.5095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 105506 Z= 0.209 Angle : 0.656 13.895 142737 Z= 0.336 Chirality : 0.044 0.303 16246 Planarity : 0.004 0.081 18460 Dihedral : 6.346 131.623 14688 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 17.27 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.78 % Favored : 91.14 % Rotamer: Outliers : 0.05 % Allowed : 1.72 % Favored : 98.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.02 % 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: -1.34 (0.07), residues: 13243 helix: 0.21 (0.07), residues: 5969 sheet: -0.58 (0.12), residues: 1910 loop : -2.28 (0.08), residues: 5364 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP c 225 HIS 0.007 0.001 HIS C 90 PHE 0.028 0.001 PHE U 875 TYR 0.028 0.001 TYR f 439 ARG 0.012 0.000 ARG G 88 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 867 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 861 time to evaluate : 9.266 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: U 43 ASP cc_start: 0.7488 (p0) cc_final: 0.7059 (t0) REVERT: U 185 MET cc_start: -0.1976 (tpt) cc_final: -0.2815 (tpp) REVERT: U 188 MET cc_start: 0.6806 (ppp) cc_final: 0.6545 (ppp) REVERT: U 351 MET cc_start: 0.8242 (tmm) cc_final: 0.7944 (tmm) REVERT: U 423 MET cc_start: 0.7047 (ttt) cc_final: 0.6584 (ptm) REVERT: V 139 MET cc_start: 0.7853 (mpp) cc_final: 0.7539 (pmm) REVERT: V 485 ASP cc_start: 0.9164 (t0) cc_final: 0.8873 (t0) REVERT: V 489 MET cc_start: 0.8070 (mtm) cc_final: 0.7430 (mmp) REVERT: W 104 MET cc_start: 0.7770 (mmm) cc_final: 0.7117 (mtm) REVERT: W 177 MET cc_start: 0.7693 (tpp) cc_final: 0.6972 (tmm) REVERT: W 230 MET cc_start: 0.7651 (ptt) cc_final: 0.7213 (ptt) REVERT: W 245 LYS cc_start: 0.9355 (mmmt) cc_final: 0.9011 (tppt) REVERT: W 366 MET cc_start: 0.9143 (mtt) cc_final: 0.8837 (mtp) REVERT: W 436 MET cc_start: 0.8725 (tpt) cc_final: 0.8474 (tpp) REVERT: X 99 MET cc_start: 0.6246 (tmm) cc_final: 0.5823 (tmm) REVERT: X 173 GLU cc_start: 0.9261 (tt0) cc_final: 0.8819 (pt0) REVERT: X 251 LEU cc_start: 0.9716 (tp) cc_final: 0.9333 (mt) REVERT: X 253 TYR cc_start: 0.9203 (m-80) cc_final: 0.8936 (m-80) REVERT: X 416 ASN cc_start: 0.8429 (m110) cc_final: 0.8074 (t0) REVERT: Y 199 GLU cc_start: 0.9400 (mt-10) cc_final: 0.9099 (mt-10) REVERT: Z 69 PHE cc_start: 0.6170 (t80) cc_final: 0.5800 (t80) REVERT: Z 78 MET cc_start: 0.8518 (mmp) cc_final: 0.8277 (mmp) REVERT: Z 169 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8321 (mm-30) REVERT: a 312 MET cc_start: 0.9046 (mtm) cc_final: 0.8443 (ptt) REVERT: a 349 MET cc_start: 0.9070 (ttm) cc_final: 0.8342 (mmm) REVERT: c 57 MET cc_start: 0.9012 (mtp) cc_final: 0.8706 (mtp) REVERT: c 234 TYR cc_start: 0.7792 (t80) cc_final: 0.7041 (t80) REVERT: d 6 LYS cc_start: 0.4700 (mppt) cc_final: 0.4465 (tptt) REVERT: d 110 ASN cc_start: 0.8307 (t0) cc_final: 0.8093 (t0) REVERT: d 111 ARG cc_start: 0.7694 (mtm-85) cc_final: 0.7127 (mmt-90) REVERT: d 172 ASP cc_start: 0.8880 (t0) cc_final: 0.8485 (m-30) REVERT: d 206 MET cc_start: 0.7399 (ptm) cc_final: 0.7137 (ttp) REVERT: f 131 MET cc_start: 0.1446 (tpp) cc_final: 0.1160 (tpp) REVERT: f 274 ASP cc_start: 0.6139 (t70) cc_final: 0.5633 (m-30) REVERT: f 275 MET cc_start: -0.2078 (mmp) cc_final: -0.3223 (mtt) REVERT: f 306 GLU cc_start: 0.3807 (tp30) cc_final: 0.2617 (mm-30) REVERT: f 393 ASP cc_start: 0.5633 (m-30) cc_final: 0.4992 (t0) REVERT: f 505 MET cc_start: 0.0410 (ttt) cc_final: 0.0024 (tpt) REVERT: f 845 ARG cc_start: 0.7438 (tpm170) cc_final: 0.7032 (ttt180) REVERT: A 138 MET cc_start: 0.9109 (mmp) cc_final: 0.8905 (mmm) REVERT: A 164 MET cc_start: 0.9363 (ttt) cc_final: 0.8785 (tpp) REVERT: A 280 ILE cc_start: 0.9255 (mm) cc_final: 0.9019 (mp) REVERT: A 299 MET cc_start: 0.8624 (ppp) cc_final: 0.8394 (ppp) REVERT: A 318 LEU cc_start: 0.9406 (tp) cc_final: 0.9192 (tp) REVERT: A 332 MET cc_start: 0.8872 (tmm) cc_final: 0.8667 (tmm) REVERT: A 353 HIS cc_start: 0.9645 (t-90) cc_final: 0.9204 (t-170) REVERT: A 394 MET cc_start: 0.9375 (mmm) cc_final: 0.9161 (mmt) REVERT: A 430 MET cc_start: 0.9224 (ttp) cc_final: 0.8997 (ttp) REVERT: B 107 MET cc_start: 0.8270 (tpp) cc_final: 0.7824 (tpp) REVERT: B 210 TYR cc_start: 0.9179 (m-10) cc_final: 0.8783 (m-80) REVERT: B 324 ASP cc_start: 0.8707 (t0) cc_final: 0.8207 (p0) REVERT: B 365 PHE cc_start: 0.9099 (m-80) cc_final: 0.8746 (m-80) REVERT: B 381 ASP cc_start: 0.8866 (m-30) cc_final: 0.8649 (p0) REVERT: B 412 MET cc_start: 0.8118 (mmp) cc_final: 0.6703 (tpp) REVERT: C 72 TYR cc_start: 0.9190 (m-10) cc_final: 0.8682 (m-80) REVERT: C 138 MET cc_start: 0.9232 (mmt) cc_final: 0.8877 (mmm) REVERT: C 237 MET cc_start: 0.9670 (mpp) cc_final: 0.9447 (mpp) REVERT: C 248 MET cc_start: 0.7678 (mpp) cc_final: 0.7098 (mpp) REVERT: C 293 MET cc_start: 0.8374 (ttt) cc_final: 0.8081 (tmm) REVERT: C 302 ASP cc_start: 0.8956 (t0) cc_final: 0.8713 (t0) REVERT: C 351 MET cc_start: 0.9140 (ptm) cc_final: 0.8914 (ptm) REVERT: D 60 TYR cc_start: 0.9365 (t80) cc_final: 0.9142 (t80) REVERT: D 139 LEU cc_start: 0.9466 (mt) cc_final: 0.9134 (mt) REVERT: D 153 MET cc_start: 0.8317 (tpp) cc_final: 0.7456 (tpp) REVERT: D 170 MET cc_start: 0.7959 (tpp) cc_final: 0.7678 (tpp) REVERT: D 203 LEU cc_start: 0.9131 (tt) cc_final: 0.8874 (mt) REVERT: D 291 GLU cc_start: 0.9172 (mm-30) cc_final: 0.8908 (mm-30) REVERT: D 309 MET cc_start: 0.9273 (mtt) cc_final: 0.8818 (mmm) REVERT: E 264 MET cc_start: 0.8683 (mmm) cc_final: 0.8285 (mmm) REVERT: E 275 MET cc_start: 0.9190 (mtt) cc_final: 0.8127 (mpp) REVERT: E 289 LEU cc_start: 0.9525 (tt) cc_final: 0.9295 (pp) REVERT: F 136 VAL cc_start: 0.9373 (t) cc_final: 0.9112 (p) REVERT: F 206 MET cc_start: 0.9136 (mmm) cc_final: 0.8857 (mmm) REVERT: F 225 MET cc_start: 0.8576 (mpp) cc_final: 0.8102 (mpp) REVERT: F 390 ASP cc_start: 0.9264 (m-30) cc_final: 0.9044 (m-30) REVERT: F 396 CYS cc_start: 0.9444 (m) cc_final: 0.9211 (m) REVERT: F 405 MET cc_start: 0.9083 (tpt) cc_final: 0.8816 (tpp) REVERT: G 80 MET cc_start: 0.7509 (mmm) cc_final: 0.6810 (mmm) REVERT: G 96 TYR cc_start: 0.8884 (t80) cc_final: 0.8606 (t80) REVERT: G 144 ASP cc_start: 0.8187 (t0) cc_final: 0.7959 (t0) REVERT: I 25 MET cc_start: 0.9398 (mmt) cc_final: 0.9078 (mmt) REVERT: I 60 PHE cc_start: 0.7344 (t80) cc_final: 0.6953 (t80) REVERT: I 72 MET cc_start: 0.9336 (ptp) cc_final: 0.9085 (ptm) REVERT: I 82 ASP cc_start: 0.8973 (m-30) cc_final: 0.8590 (m-30) REVERT: I 174 MET cc_start: 0.9107 (mmp) cc_final: 0.8888 (mmm) REVERT: K 139 VAL cc_start: 0.9217 (p) cc_final: 0.8802 (t) REVERT: K 157 ASP cc_start: 0.9322 (t0) cc_final: 0.8956 (t0) REVERT: L 6 TYR cc_start: 0.8373 (m-80) cc_final: 0.7764 (m-80) REVERT: L 132 LEU cc_start: 0.8887 (mt) cc_final: 0.8516 (tp) REVERT: L 154 PHE cc_start: 0.8513 (m-80) cc_final: 0.7988 (m-80) REVERT: L 176 MET cc_start: 0.9226 (ptm) cc_final: 0.8972 (ptm) REVERT: M 135 PHE cc_start: 0.8458 (p90) cc_final: 0.8102 (p90) REVERT: M 184 MET cc_start: 0.7782 (tpt) cc_final: 0.7546 (tpt) REVERT: M 233 GLU cc_start: 0.9238 (pt0) cc_final: 0.8839 (pp20) REVERT: N 116 MET cc_start: 0.8544 (mtt) cc_final: 0.7495 (mmm) REVERT: N 119 MET cc_start: 0.8566 (ptm) cc_final: 0.7517 (ppp) REVERT: N 120 MET cc_start: 0.9260 (ttm) cc_final: 0.8457 (ttp) REVERT: O 127 MET cc_start: 0.7414 (mtm) cc_final: 0.7022 (mtm) REVERT: O 146 MET cc_start: 0.7425 (mtm) cc_final: 0.7155 (mtt) REVERT: P 12 MET cc_start: 0.8265 (ttm) cc_final: 0.7840 (mtp) REVERT: P 204 MET cc_start: 0.8964 (mmm) cc_final: 0.8522 (mmp) REVERT: Q 38 MET cc_start: 0.8288 (mmp) cc_final: 0.7867 (mmp) REVERT: Q 40 GLU cc_start: 0.9307 (mm-30) cc_final: 0.8934 (pp20) REVERT: Q 158 GLU cc_start: 0.9175 (pt0) cc_final: 0.8841 (tp30) REVERT: Q 159 LEU cc_start: 0.9674 (tp) cc_final: 0.9405 (mm) REVERT: R 90 TYR cc_start: 0.9516 (m-80) cc_final: 0.9281 (m-80) REVERT: R 93 MET cc_start: 0.9318 (mmp) cc_final: 0.8971 (mmm) REVERT: R 139 MET cc_start: 0.8856 (tmm) cc_final: 0.8378 (tmm) REVERT: R 151 GLN cc_start: 0.9165 (mt0) cc_final: 0.8964 (mt0) REVERT: S 96 LEU cc_start: 0.9661 (mt) cc_final: 0.9138 (tp) REVERT: S 158 MET cc_start: 0.8082 (ptp) cc_final: 0.7851 (ptp) REVERT: T 5 MET cc_start: 0.8294 (mmt) cc_final: 0.7782 (mmm) REVERT: T 25 ASP cc_start: 0.8195 (p0) cc_final: 0.7696 (p0) REVERT: T 26 MET cc_start: 0.8501 (mmp) cc_final: 0.7300 (mmm) REVERT: T 43 MET cc_start: 0.8159 (tmm) cc_final: 0.7460 (tmm) REVERT: T 127 MET cc_start: 0.7682 (ttp) cc_final: 0.6837 (ttt) REVERT: T 214 MET cc_start: 0.9078 (mmp) cc_final: 0.8076 (ttt) REVERT: g 131 MET cc_start: 0.7719 (mpp) cc_final: 0.7352 (mmt) REVERT: g 138 MET cc_start: 0.8845 (tpp) cc_final: 0.8415 (tpp) REVERT: h 92 LYS cc_start: 0.9578 (mtpt) cc_final: 0.9228 (mtmm) REVERT: h 147 PHE cc_start: 0.8838 (m-80) cc_final: 0.8314 (m-10) REVERT: i 72 MET cc_start: 0.8682 (ptp) cc_final: 0.8227 (ptp) REVERT: i 84 ASN cc_start: 0.9158 (m110) cc_final: 0.8936 (m110) REVERT: i 89 GLU cc_start: 0.9720 (tp30) cc_final: 0.9473 (tp30) REVERT: i 95 GLN cc_start: 0.9414 (mm-40) cc_final: 0.8638 (mm-40) REVERT: j 20 GLU cc_start: 0.8723 (pt0) cc_final: 0.8466 (tm-30) REVERT: j 21 TYR cc_start: 0.9348 (m-10) cc_final: 0.8891 (m-80) REVERT: j 106 TYR cc_start: 0.9123 (t80) cc_final: 0.8800 (t80) REVERT: k 59 MET cc_start: 0.9340 (ptp) cc_final: 0.8681 (ppp) REVERT: k 78 MET cc_start: 0.7891 (ptp) cc_final: 0.7541 (ptp) REVERT: k 79 SER cc_start: 0.8762 (m) cc_final: 0.8220 (p) REVERT: k 117 SER cc_start: 0.8537 (m) cc_final: 0.8282 (p) REVERT: k 189 MET cc_start: 0.8477 (mmm) cc_final: 0.8255 (mmm) REVERT: l 6 TYR cc_start: 0.8611 (m-80) cc_final: 0.8342 (m-80) REVERT: l 88 MET cc_start: 0.9692 (mmm) cc_final: 0.9430 (mmt) REVERT: l 139 ASP cc_start: 0.9017 (t0) cc_final: 0.8188 (p0) REVERT: l 140 MET cc_start: 0.9002 (mtm) cc_final: 0.8350 (mtm) REVERT: l 159 MET cc_start: 0.8165 (tpt) cc_final: 0.7793 (tpp) REVERT: l 224 TYR cc_start: 0.8083 (m-80) cc_final: 0.7726 (m-80) REVERT: m 27 MET cc_start: 0.9481 (mtt) cc_final: 0.9246 (mtp) REVERT: m 47 PHE cc_start: 0.9493 (m-10) cc_final: 0.9279 (m-10) REVERT: m 75 MET cc_start: 0.9207 (ttm) cc_final: 0.8722 (ttp) REVERT: m 117 MET cc_start: 0.8918 (mmt) cc_final: 0.8541 (mmm) REVERT: m 135 PHE cc_start: 0.8879 (p90) cc_final: 0.8112 (p90) REVERT: m 137 LEU cc_start: 0.8976 (mt) cc_final: 0.8689 (mt) REVERT: m 147 GLN cc_start: 0.8979 (mm-40) cc_final: 0.8441 (mp10) REVERT: m 181 MET cc_start: 0.8944 (pmm) cc_final: 0.8651 (pmm) REVERT: n 95 MET cc_start: 0.8938 (mmp) cc_final: 0.8687 (mmm) REVERT: n 119 MET cc_start: 0.8811 (ptt) cc_final: 0.8577 (ptt) REVERT: o 14 LEU cc_start: 0.9225 (mm) cc_final: 0.8993 (pp) REVERT: o 57 GLN cc_start: 0.9367 (mt0) cc_final: 0.9061 (tt0) REVERT: o 64 GLU cc_start: 0.9168 (tm-30) cc_final: 0.8935 (tm-30) REVERT: o 85 GLN cc_start: 0.9205 (mt0) cc_final: 0.8895 (mt0) REVERT: o 127 MET cc_start: 0.8525 (mmm) cc_final: 0.8032 (mtp) REVERT: p 4 MET cc_start: 0.9172 (mmt) cc_final: 0.8703 (mmt) REVERT: p 12 MET cc_start: 0.8789 (ttm) cc_final: 0.8348 (ttm) REVERT: p 14 MET cc_start: 0.8326 (mtm) cc_final: 0.7826 (mtm) REVERT: p 31 GLN cc_start: 0.8799 (mt0) cc_final: 0.8140 (mm-40) REVERT: p 47 ASP cc_start: 0.9193 (m-30) cc_final: 0.8813 (p0) REVERT: p 88 MET cc_start: 0.9195 (tmm) cc_final: 0.8824 (tmm) REVERT: p 90 MET cc_start: 0.8674 (tpp) cc_final: 0.8257 (mmt) REVERT: p 146 MET cc_start: 0.9087 (mtm) cc_final: 0.8675 (mtm) REVERT: p 171 MET cc_start: 0.9580 (mmp) cc_final: 0.9271 (tpp) REVERT: q 90 ASP cc_start: 0.9166 (m-30) cc_final: 0.8887 (m-30) REVERT: q 118 MET cc_start: 0.8954 (mmm) cc_final: 0.8386 (tpp) REVERT: r 45 MET cc_start: 0.8812 (ttm) cc_final: 0.8567 (ttp) REVERT: r 67 GLU cc_start: 0.9374 (tt0) cc_final: 0.9076 (tp30) REVERT: r 93 MET cc_start: 0.8717 (mpp) cc_final: 0.7658 (mpp) REVERT: r 102 CYS cc_start: 0.9204 (m) cc_final: 0.8987 (m) REVERT: r 139 MET cc_start: 0.8386 (tmm) cc_final: 0.8154 (tmm) REVERT: s 18 GLU cc_start: 0.8708 (tp30) cc_final: 0.7601 (mp0) REVERT: s 40 SER cc_start: 0.7615 (t) cc_final: 0.7105 (p) REVERT: t 5 MET cc_start: 0.7544 (mmm) cc_final: 0.7177 (mmm) REVERT: t 26 MET cc_start: 0.7745 (mmm) cc_final: 0.7497 (mmm) REVERT: t 43 MET cc_start: 0.8028 (ttp) cc_final: 0.7063 (ppp) REVERT: t 70 MET cc_start: 0.8924 (mtm) cc_final: 0.8370 (ptm) REVERT: t 96 MET cc_start: 0.9156 (mmp) cc_final: 0.8497 (tpp) REVERT: t 127 MET cc_start: 0.8116 (ttp) cc_final: 0.7555 (ttp) REVERT: t 214 MET cc_start: 0.8431 (mtt) cc_final: 0.7547 (tpt) outliers start: 6 outliers final: 3 residues processed: 867 average time/residue: 0.8826 time to fit residues: 1350.7122 Evaluate side-chains 707 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 704 time to evaluate : 9.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 785 optimal weight: 4.9990 chunk 506 optimal weight: 0.9990 chunk 758 optimal weight: 5.9990 chunk 382 optimal weight: 0.9990 chunk 249 optimal weight: 10.0000 chunk 245 optimal weight: 8.9990 chunk 807 optimal weight: 10.0000 chunk 864 optimal weight: 4.9990 chunk 627 optimal weight: 9.9990 chunk 118 optimal weight: 10.0000 chunk 997 optimal weight: 4.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 743 ASN ** 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 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 459 GLN W 203 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 296 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 291 HIS Y 332 GLN Y 344 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 193 ASN ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 219 HIS ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 256 ASN ** c 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN f 475 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 GLN ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN Q 82 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 143 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 28 ASN p 93 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 63 ASN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7411 moved from start: 0.5278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 105506 Z= 0.204 Angle : 0.660 12.158 142737 Z= 0.337 Chirality : 0.044 0.264 16246 Planarity : 0.004 0.123 18460 Dihedral : 6.292 132.748 14688 Min Nonbonded Distance : 1.910 Molprobity Statistics. All-atom Clashscore : 16.77 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.34 % Favored : 91.58 % Rotamer: Outliers : 0.05 % Allowed : 1.19 % Favored : 98.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.02 % 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: -1.26 (0.07), residues: 13243 helix: 0.28 (0.07), residues: 5978 sheet: -0.51 (0.12), residues: 1881 loop : -2.25 (0.08), residues: 5384 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP c 225 HIS 0.011 0.001 HIS k 155 PHE 0.065 0.001 PHE f 358 TYR 0.025 0.001 TYR f 439 ARG 0.012 0.000 ARG G 88 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 864 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 859 time to evaluate : 9.770 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 43 ASP cc_start: 0.7518 (p0) cc_final: 0.7079 (t0) REVERT: U 185 MET cc_start: -0.2035 (tpt) cc_final: -0.2897 (tpp) REVERT: U 351 MET cc_start: 0.7870 (tmm) cc_final: 0.7603 (tmm) REVERT: U 560 MET cc_start: 0.5059 (mmt) cc_final: 0.4721 (mmp) REVERT: V 139 MET cc_start: 0.7853 (mpp) cc_final: 0.7535 (pmm) REVERT: V 485 ASP cc_start: 0.9161 (t0) cc_final: 0.8862 (t0) REVERT: V 489 MET cc_start: 0.8117 (mtm) cc_final: 0.7438 (mmp) REVERT: W 104 MET cc_start: 0.7802 (mmm) cc_final: 0.7206 (mtm) REVERT: W 177 MET cc_start: 0.7736 (tpp) cc_final: 0.7123 (tmm) REVERT: W 230 MET cc_start: 0.7679 (ptt) cc_final: 0.7269 (ptt) REVERT: W 245 LYS cc_start: 0.9352 (mmmt) cc_final: 0.9004 (tppt) REVERT: W 312 MET cc_start: 0.6845 (tpt) cc_final: 0.6509 (tpp) REVERT: W 366 MET cc_start: 0.9148 (mtt) cc_final: 0.8840 (mtp) REVERT: W 436 MET cc_start: 0.8728 (tpt) cc_final: 0.8162 (tpt) REVERT: X 99 MET cc_start: 0.6356 (tmm) cc_final: 0.5903 (tmm) REVERT: X 173 GLU cc_start: 0.9251 (tt0) cc_final: 0.8497 (pt0) REVERT: X 251 LEU cc_start: 0.9705 (tp) cc_final: 0.9314 (mt) REVERT: X 253 TYR cc_start: 0.9176 (m-80) cc_final: 0.8868 (m-80) REVERT: X 416 ASN cc_start: 0.8408 (m110) cc_final: 0.8129 (t0) REVERT: Y 104 MET cc_start: 0.8715 (tpt) cc_final: 0.7552 (tmm) REVERT: Y 199 GLU cc_start: 0.9360 (mt-10) cc_final: 0.9101 (mp0) REVERT: Y 228 MET cc_start: 0.9264 (mmp) cc_final: 0.9056 (mmm) REVERT: Z 69 PHE cc_start: 0.6173 (t80) cc_final: 0.5809 (t80) REVERT: Z 169 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8343 (mm-30) REVERT: a 312 MET cc_start: 0.9053 (mtm) cc_final: 0.8356 (ptt) REVERT: a 349 MET cc_start: 0.8931 (ttm) cc_final: 0.8436 (mmm) REVERT: c 57 MET cc_start: 0.8974 (mtp) cc_final: 0.8575 (mtp) REVERT: c 95 MET cc_start: 0.9101 (mmp) cc_final: 0.8880 (mmp) REVERT: c 234 TYR cc_start: 0.7616 (t80) cc_final: 0.6904 (t80) REVERT: d 2 TYR cc_start: 0.8732 (m-80) cc_final: 0.8503 (t80) REVERT: d 95 MET cc_start: 0.0354 (mmt) cc_final: 0.0060 (mmt) REVERT: d 172 ASP cc_start: 0.8863 (t0) cc_final: 0.8480 (m-30) REVERT: d 206 MET cc_start: 0.7370 (ptm) cc_final: 0.7145 (ttp) REVERT: e 67 MET cc_start: 0.8590 (mtm) cc_final: 0.8245 (mtt) REVERT: f 131 MET cc_start: 0.1812 (tpp) cc_final: 0.1535 (tpp) REVERT: f 274 ASP cc_start: 0.6366 (t70) cc_final: 0.5778 (m-30) REVERT: f 275 MET cc_start: -0.2204 (mmp) cc_final: -0.3392 (mtt) REVERT: f 306 GLU cc_start: 0.3650 (tp30) cc_final: 0.2409 (mm-30) REVERT: f 393 ASP cc_start: 0.5486 (m-30) cc_final: 0.4968 (t0) REVERT: f 505 MET cc_start: 0.0062 (ttt) cc_final: -0.0210 (tpt) REVERT: f 761 MET cc_start: 0.3139 (mmm) cc_final: 0.2896 (mmm) REVERT: f 845 ARG cc_start: 0.7450 (tpm170) cc_final: 0.7049 (ttt180) REVERT: A 164 MET cc_start: 0.9371 (ttt) cc_final: 0.8700 (tpp) REVERT: A 280 ILE cc_start: 0.9263 (mm) cc_final: 0.9033 (mp) REVERT: A 299 MET cc_start: 0.8649 (ppp) cc_final: 0.8416 (ppp) REVERT: A 332 MET cc_start: 0.8863 (tmm) cc_final: 0.8643 (tmm) REVERT: A 353 HIS cc_start: 0.9645 (t-90) cc_final: 0.9186 (t-170) REVERT: A 394 MET cc_start: 0.9376 (mmm) cc_final: 0.9143 (mmt) REVERT: A 430 MET cc_start: 0.9200 (ttp) cc_final: 0.8924 (ttp) REVERT: B 107 MET cc_start: 0.8257 (tpp) cc_final: 0.7815 (tpp) REVERT: B 210 TYR cc_start: 0.9141 (m-80) cc_final: 0.8668 (m-80) REVERT: B 214 MET cc_start: 0.9338 (tpt) cc_final: 0.8696 (tpp) REVERT: B 365 PHE cc_start: 0.9109 (m-80) cc_final: 0.8745 (m-80) REVERT: B 381 ASP cc_start: 0.8859 (m-30) cc_final: 0.8654 (p0) REVERT: B 412 MET cc_start: 0.8143 (mmp) cc_final: 0.6721 (tpp) REVERT: C 72 TYR cc_start: 0.9184 (m-10) cc_final: 0.8657 (m-80) REVERT: C 138 MET cc_start: 0.9176 (mmt) cc_final: 0.8821 (mmm) REVERT: C 139 MET cc_start: 0.8943 (mpp) cc_final: 0.8697 (mpp) REVERT: C 230 MET cc_start: 0.8407 (tpp) cc_final: 0.8087 (tpp) REVERT: C 237 MET cc_start: 0.9659 (mpp) cc_final: 0.9435 (mpp) REVERT: C 248 MET cc_start: 0.7812 (mpp) cc_final: 0.7301 (mpp) REVERT: C 293 MET cc_start: 0.8393 (ttt) cc_final: 0.8099 (tmm) REVERT: C 302 ASP cc_start: 0.8916 (t0) cc_final: 0.8678 (t0) REVERT: C 351 MET cc_start: 0.9144 (ptm) cc_final: 0.8899 (ptm) REVERT: D 139 LEU cc_start: 0.9432 (mt) cc_final: 0.9117 (mt) REVERT: D 153 MET cc_start: 0.8038 (tpp) cc_final: 0.7313 (tpp) REVERT: D 170 MET cc_start: 0.7948 (tpp) cc_final: 0.7690 (tpp) REVERT: D 203 LEU cc_start: 0.9139 (tt) cc_final: 0.8877 (mt) REVERT: D 291 GLU cc_start: 0.9250 (mm-30) cc_final: 0.9009 (mm-30) REVERT: D 309 MET cc_start: 0.9256 (mtt) cc_final: 0.8719 (mmm) REVERT: E 264 MET cc_start: 0.8641 (mmm) cc_final: 0.8215 (mmm) REVERT: E 275 MET cc_start: 0.9172 (mtt) cc_final: 0.8090 (mpp) REVERT: E 289 LEU cc_start: 0.9539 (tt) cc_final: 0.9308 (pp) REVERT: E 352 MET cc_start: 0.8738 (mtm) cc_final: 0.8472 (mtm) REVERT: F 136 VAL cc_start: 0.9389 (t) cc_final: 0.9126 (p) REVERT: F 206 MET cc_start: 0.9123 (mmm) cc_final: 0.8841 (mmm) REVERT: F 225 MET cc_start: 0.8663 (mpp) cc_final: 0.8284 (mpp) REVERT: F 390 ASP cc_start: 0.9261 (m-30) cc_final: 0.9043 (m-30) REVERT: F 396 CYS cc_start: 0.9446 (m) cc_final: 0.8555 (t) REVERT: F 405 MET cc_start: 0.9083 (tpt) cc_final: 0.8815 (tpp) REVERT: G 80 MET cc_start: 0.7544 (mmm) cc_final: 0.6754 (mmm) REVERT: G 96 TYR cc_start: 0.8848 (t80) cc_final: 0.8575 (t80) REVERT: G 131 MET cc_start: 0.8679 (mpp) cc_final: 0.8381 (mpp) REVERT: G 144 ASP cc_start: 0.8170 (t0) cc_final: 0.7947 (t0) REVERT: I 25 MET cc_start: 0.9435 (mmt) cc_final: 0.9135 (mmt) REVERT: I 60 PHE cc_start: 0.7302 (t80) cc_final: 0.6937 (t80) REVERT: I 72 MET cc_start: 0.9346 (ptp) cc_final: 0.9114 (ptm) REVERT: I 82 ASP cc_start: 0.8983 (m-30) cc_final: 0.8598 (m-30) REVERT: I 174 MET cc_start: 0.9043 (mmp) cc_final: 0.8799 (mmm) REVERT: K 139 VAL cc_start: 0.8939 (p) cc_final: 0.8689 (t) REVERT: K 157 ASP cc_start: 0.9363 (t0) cc_final: 0.8995 (t0) REVERT: K 206 MET cc_start: 0.8560 (ptm) cc_final: 0.8325 (tmm) REVERT: K 228 MET cc_start: 0.9206 (ppp) cc_final: 0.8959 (ppp) REVERT: L 6 TYR cc_start: 0.8399 (m-80) cc_final: 0.7813 (m-80) REVERT: L 132 LEU cc_start: 0.8886 (mt) cc_final: 0.8523 (tp) REVERT: L 154 PHE cc_start: 0.8502 (m-80) cc_final: 0.7992 (m-80) REVERT: L 176 MET cc_start: 0.9214 (ptm) cc_final: 0.8947 (ptm) REVERT: M 135 PHE cc_start: 0.8437 (p90) cc_final: 0.8141 (p90) REVERT: M 184 MET cc_start: 0.7861 (tpt) cc_final: 0.7632 (tpt) REVERT: M 233 GLU cc_start: 0.9246 (pt0) cc_final: 0.8842 (pp20) REVERT: N 4 MET cc_start: 0.8631 (tpp) cc_final: 0.8271 (tpp) REVERT: N 95 MET cc_start: 0.8355 (mpp) cc_final: 0.8090 (mtt) REVERT: N 119 MET cc_start: 0.8452 (ptm) cc_final: 0.7442 (ppp) REVERT: N 120 MET cc_start: 0.9243 (ttm) cc_final: 0.8404 (ttp) REVERT: O 86 MET cc_start: 0.9056 (ttp) cc_final: 0.8752 (ttp) REVERT: O 127 MET cc_start: 0.7329 (mtm) cc_final: 0.6942 (mtm) REVERT: P 12 MET cc_start: 0.8266 (ttm) cc_final: 0.7832 (mtp) REVERT: Q 38 MET cc_start: 0.8321 (mmp) cc_final: 0.7924 (mmp) REVERT: Q 40 GLU cc_start: 0.9307 (mm-30) cc_final: 0.8927 (pp20) REVERT: Q 159 LEU cc_start: 0.9682 (tp) cc_final: 0.9412 (mm) REVERT: R 90 TYR cc_start: 0.9556 (m-80) cc_final: 0.9346 (m-80) REVERT: R 93 MET cc_start: 0.9298 (mmp) cc_final: 0.8979 (mmm) REVERT: R 151 GLN cc_start: 0.9159 (mt0) cc_final: 0.8956 (mt0) REVERT: S 96 LEU cc_start: 0.9628 (mt) cc_final: 0.9179 (tp) REVERT: S 108 ASN cc_start: 0.8634 (p0) cc_final: 0.8272 (p0) REVERT: T 5 MET cc_start: 0.8369 (mmt) cc_final: 0.7957 (mmm) REVERT: T 25 ASP cc_start: 0.8184 (p0) cc_final: 0.7694 (p0) REVERT: T 26 MET cc_start: 0.8528 (mmp) cc_final: 0.7327 (mmm) REVERT: T 43 MET cc_start: 0.8219 (tmm) cc_final: 0.7602 (tmm) REVERT: g 131 MET cc_start: 0.7739 (mpp) cc_final: 0.7392 (mpp) REVERT: g 138 MET cc_start: 0.8849 (tpp) cc_final: 0.7945 (tpp) REVERT: h 92 LYS cc_start: 0.9656 (mtpt) cc_final: 0.9312 (mtmm) REVERT: h 147 PHE cc_start: 0.8767 (m-80) cc_final: 0.8242 (m-10) REVERT: i 72 MET cc_start: 0.8574 (ptp) cc_final: 0.8022 (ptp) REVERT: i 84 ASN cc_start: 0.9155 (m110) cc_final: 0.8918 (m110) REVERT: i 89 GLU cc_start: 0.9722 (tp30) cc_final: 0.9489 (tp30) REVERT: i 95 GLN cc_start: 0.9400 (mm-40) cc_final: 0.8619 (mm-40) REVERT: j 20 GLU cc_start: 0.8706 (pt0) cc_final: 0.8427 (tm-30) REVERT: j 21 TYR cc_start: 0.9406 (m-10) cc_final: 0.8953 (m-80) REVERT: j 106 TYR cc_start: 0.9115 (t80) cc_final: 0.8792 (t80) REVERT: k 59 MET cc_start: 0.9344 (ptp) cc_final: 0.8681 (ppp) REVERT: k 78 MET cc_start: 0.7839 (ptp) cc_final: 0.7430 (ptp) REVERT: k 79 SER cc_start: 0.8802 (m) cc_final: 0.8334 (p) REVERT: k 117 SER cc_start: 0.8548 (m) cc_final: 0.8284 (p) REVERT: k 189 MET cc_start: 0.8474 (mmm) cc_final: 0.8251 (mmm) REVERT: l 88 MET cc_start: 0.9690 (mmm) cc_final: 0.9426 (mmt) REVERT: l 139 ASP cc_start: 0.9018 (t0) cc_final: 0.8212 (p0) REVERT: l 140 MET cc_start: 0.9018 (mtm) cc_final: 0.8491 (mtm) REVERT: l 159 MET cc_start: 0.8124 (tpt) cc_final: 0.7758 (tpp) REVERT: l 224 TYR cc_start: 0.8086 (m-80) cc_final: 0.7732 (m-80) REVERT: m 27 MET cc_start: 0.9481 (mtt) cc_final: 0.9248 (mtp) REVERT: m 47 PHE cc_start: 0.9518 (m-10) cc_final: 0.9249 (m-10) REVERT: m 75 MET cc_start: 0.9240 (ttm) cc_final: 0.8797 (ttp) REVERT: m 117 MET cc_start: 0.8912 (mmt) cc_final: 0.8533 (mmm) REVERT: m 135 PHE cc_start: 0.8892 (p90) cc_final: 0.8130 (p90) REVERT: m 137 LEU cc_start: 0.8997 (mt) cc_final: 0.8695 (mt) REVERT: m 147 GLN cc_start: 0.8984 (mm-40) cc_final: 0.8440 (mp10) REVERT: n 95 MET cc_start: 0.8927 (mmp) cc_final: 0.8674 (mmm) REVERT: n 119 MET cc_start: 0.8797 (ptt) cc_final: 0.8504 (ptt) REVERT: n 120 MET cc_start: 0.8923 (tmm) cc_final: 0.8670 (tmm) REVERT: o 14 LEU cc_start: 0.9231 (mm) cc_final: 0.9003 (pp) REVERT: o 57 GLN cc_start: 0.9370 (mt0) cc_final: 0.9063 (tt0) REVERT: o 64 GLU cc_start: 0.9201 (tm-30) cc_final: 0.8962 (tm-30) REVERT: o 85 GLN cc_start: 0.9208 (mt0) cc_final: 0.8895 (mt0) REVERT: o 127 MET cc_start: 0.8520 (mmm) cc_final: 0.8084 (mtm) REVERT: o 148 GLU cc_start: 0.8867 (pm20) cc_final: 0.8636 (pm20) REVERT: p 4 MET cc_start: 0.9103 (mmt) cc_final: 0.8626 (mmt) REVERT: p 12 MET cc_start: 0.8760 (ttm) cc_final: 0.8451 (ttm) REVERT: p 14 MET cc_start: 0.8306 (mtm) cc_final: 0.7915 (mtm) REVERT: p 31 GLN cc_start: 0.8790 (mt0) cc_final: 0.8125 (mm-40) REVERT: p 47 ASP cc_start: 0.9186 (m-30) cc_final: 0.8795 (p0) REVERT: p 88 MET cc_start: 0.9199 (tmm) cc_final: 0.8828 (tmm) REVERT: p 90 MET cc_start: 0.8684 (tpp) cc_final: 0.8232 (mmt) REVERT: p 146 MET cc_start: 0.9086 (mtm) cc_final: 0.8664 (mtm) REVERT: p 171 MET cc_start: 0.9577 (mmp) cc_final: 0.9279 (tpp) REVERT: q 88 LEU cc_start: 0.9442 (mp) cc_final: 0.9043 (tt) REVERT: q 90 ASP cc_start: 0.9148 (m-30) cc_final: 0.8884 (m-30) REVERT: r 45 MET cc_start: 0.8795 (ttm) cc_final: 0.8550 (ttp) REVERT: r 67 GLU cc_start: 0.9377 (tt0) cc_final: 0.9098 (tp30) REVERT: r 93 MET cc_start: 0.8252 (mpp) cc_final: 0.7551 (mpp) REVERT: r 102 CYS cc_start: 0.9180 (m) cc_final: 0.8976 (m) REVERT: r 139 MET cc_start: 0.8383 (tmm) cc_final: 0.8146 (tmm) REVERT: s 40 SER cc_start: 0.7683 (t) cc_final: 0.7139 (p) REVERT: s 144 MET cc_start: 0.9112 (mpp) cc_final: 0.8796 (mpp) REVERT: s 158 MET cc_start: 0.6247 (ptp) cc_final: 0.5774 (ptp) REVERT: t 5 MET cc_start: 0.7565 (mmm) cc_final: 0.7206 (mmm) REVERT: t 26 MET cc_start: 0.7929 (mmm) cc_final: 0.7675 (mmm) REVERT: t 43 MET cc_start: 0.7956 (ttp) cc_final: 0.6957 (ppp) REVERT: t 50 MET cc_start: 0.8431 (ptt) cc_final: 0.8098 (ptt) REVERT: t 70 MET cc_start: 0.8917 (mtm) cc_final: 0.8355 (ptm) REVERT: t 96 MET cc_start: 0.9148 (mmp) cc_final: 0.8490 (tpp) REVERT: t 127 MET cc_start: 0.8126 (ttp) cc_final: 0.7717 (ttp) outliers start: 5 outliers final: 3 residues processed: 863 average time/residue: 0.8944 time to fit residues: 1359.5680 Evaluate side-chains 702 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 699 time to evaluate : 9.072 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1154 optimal weight: 5.9990 chunk 1216 optimal weight: 20.0000 chunk 1109 optimal weight: 20.0000 chunk 1182 optimal weight: 0.8980 chunk 1215 optimal weight: 6.9990 chunk 711 optimal weight: 5.9990 chunk 515 optimal weight: 7.9990 chunk 928 optimal weight: 1.9990 chunk 363 optimal weight: 20.0000 chunk 1068 optimal weight: 5.9990 chunk 1118 optimal weight: 8.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 346 ASN ** U 377 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 743 ASN ** 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 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 459 GLN W 203 GLN X 296 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 344 HIS Y 388 ASN Z 193 ASN ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 290 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 256 ASN c 274 ASN d 4 GLN ** d 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 84 GLN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 314 ASN D 135 HIS ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 257 ASN D 312 ASN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 323 HIS ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 123 GLN G 127 GLN ** H 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 109 GLN K 224 GLN ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN Q 71 ASN Q 82 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 143 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 28 ASN ** p 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7429 moved from start: 0.5523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 105506 Z= 0.225 Angle : 0.676 11.638 142737 Z= 0.346 Chirality : 0.044 0.384 16246 Planarity : 0.004 0.075 18460 Dihedral : 6.287 133.030 14688 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 17.44 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.93 % Favored : 91.00 % Rotamer: Outliers : 0.06 % Allowed : 0.84 % Favored : 99.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % 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: -1.23 (0.07), residues: 13243 helix: 0.31 (0.07), residues: 5958 sheet: -0.53 (0.12), residues: 1911 loop : -2.23 (0.08), residues: 5374 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.002 TRP c 225 HIS 0.007 0.001 HIS M 120 PHE 0.029 0.002 PHE U 875 TYR 0.036 0.001 TYR f 439 ARG 0.009 0.000 ARG W 364 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 848 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 841 time to evaluate : 9.189 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 43 ASP cc_start: 0.7523 (p0) cc_final: 0.7118 (t0) REVERT: U 185 MET cc_start: -0.2171 (tpt) cc_final: -0.2849 (tpp) REVERT: U 351 MET cc_start: 0.7791 (tmm) cc_final: 0.7482 (tmm) REVERT: U 486 MET cc_start: 0.6423 (ppp) cc_final: 0.5915 (ppp) REVERT: U 560 MET cc_start: 0.5150 (mmt) cc_final: 0.4771 (mmp) REVERT: V 139 MET cc_start: 0.7726 (mpp) cc_final: 0.7349 (pmm) REVERT: W 104 MET cc_start: 0.7816 (mmm) cc_final: 0.7244 (mtm) REVERT: W 177 MET cc_start: 0.7796 (tpp) cc_final: 0.7109 (tmm) REVERT: W 230 MET cc_start: 0.7740 (ptt) cc_final: 0.7389 (ptt) REVERT: W 245 LYS cc_start: 0.9359 (mmmt) cc_final: 0.9010 (tppt) REVERT: W 312 MET cc_start: 0.6882 (tpt) cc_final: 0.6543 (tpp) REVERT: W 366 MET cc_start: 0.9166 (mtt) cc_final: 0.8846 (mtt) REVERT: W 436 MET cc_start: 0.8718 (tpt) cc_final: 0.8212 (tpt) REVERT: X 99 MET cc_start: 0.6197 (tmm) cc_final: 0.4719 (ttp) REVERT: X 173 GLU cc_start: 0.9246 (tt0) cc_final: 0.8968 (tt0) REVERT: X 251 LEU cc_start: 0.9703 (tp) cc_final: 0.9311 (mt) REVERT: X 253 TYR cc_start: 0.9151 (m-80) cc_final: 0.8859 (m-80) REVERT: X 416 ASN cc_start: 0.8655 (m110) cc_final: 0.8160 (t0) REVERT: Y 63 TRP cc_start: 0.6192 (m-90) cc_final: 0.5419 (m-90) REVERT: Y 104 MET cc_start: 0.8684 (tpt) cc_final: 0.7544 (tmm) REVERT: Y 199 GLU cc_start: 0.9360 (mt-10) cc_final: 0.9100 (mp0) REVERT: Y 282 MET cc_start: 0.8351 (ttm) cc_final: 0.7967 (ptm) REVERT: Z 69 PHE cc_start: 0.6237 (t80) cc_final: 0.5860 (t80) REVERT: Z 169 GLU cc_start: 0.8589 (mt-10) cc_final: 0.8314 (mm-30) REVERT: a 312 MET cc_start: 0.9079 (mtm) cc_final: 0.8384 (ptt) REVERT: a 349 MET cc_start: 0.8959 (ttm) cc_final: 0.8459 (mmm) REVERT: c 57 MET cc_start: 0.8832 (mtp) cc_final: 0.8447 (mtp) REVERT: c 95 MET cc_start: 0.9124 (mmp) cc_final: 0.8869 (mmp) REVERT: c 234 TYR cc_start: 0.7763 (t80) cc_final: 0.7152 (t80) REVERT: c 248 MET cc_start: 0.9314 (tmm) cc_final: 0.9109 (tmm) REVERT: d 2 TYR cc_start: 0.8686 (m-80) cc_final: 0.8435 (t80) REVERT: d 172 ASP cc_start: 0.8737 (t0) cc_final: 0.8421 (m-30) REVERT: e 67 MET cc_start: 0.8586 (mtm) cc_final: 0.8282 (mtt) REVERT: f 131 MET cc_start: 0.2005 (tpp) cc_final: 0.1708 (tpp) REVERT: f 274 ASP cc_start: 0.6099 (t70) cc_final: 0.5818 (m-30) REVERT: f 393 ASP cc_start: 0.5478 (m-30) cc_final: 0.4958 (t0) REVERT: f 620 PHE cc_start: 0.4212 (t80) cc_final: 0.3989 (m-10) REVERT: f 761 MET cc_start: 0.2975 (mmm) cc_final: 0.2671 (mmm) REVERT: f 845 ARG cc_start: 0.7306 (tpm170) cc_final: 0.6870 (ttt180) REVERT: A 164 MET cc_start: 0.9358 (ttt) cc_final: 0.8707 (tpp) REVERT: A 332 MET cc_start: 0.8862 (tmm) cc_final: 0.8648 (tmm) REVERT: A 353 HIS cc_start: 0.9651 (t-90) cc_final: 0.9230 (t-170) REVERT: A 362 MET cc_start: 0.8570 (tpp) cc_final: 0.7490 (tpp) REVERT: A 394 MET cc_start: 0.9419 (mmm) cc_final: 0.9179 (mmt) REVERT: A 430 MET cc_start: 0.9170 (ttp) cc_final: 0.8921 (ttp) REVERT: B 85 MET cc_start: -0.0749 (ptt) cc_final: -0.1788 (ptt) REVERT: B 107 MET cc_start: 0.8262 (tpp) cc_final: 0.7843 (tpp) REVERT: B 210 TYR cc_start: 0.9147 (m-80) cc_final: 0.8674 (m-80) REVERT: B 214 MET cc_start: 0.9337 (tpt) cc_final: 0.8184 (tpp) REVERT: B 365 PHE cc_start: 0.9136 (m-80) cc_final: 0.8759 (m-80) REVERT: C 72 TYR cc_start: 0.9195 (m-10) cc_final: 0.8645 (m-80) REVERT: C 138 MET cc_start: 0.9198 (mmt) cc_final: 0.8850 (mmm) REVERT: C 230 MET cc_start: 0.8389 (tpp) cc_final: 0.8060 (tpp) REVERT: C 237 MET cc_start: 0.9628 (mpp) cc_final: 0.9393 (mpp) REVERT: C 248 MET cc_start: 0.7490 (mpp) cc_final: 0.7115 (mpp) REVERT: C 293 MET cc_start: 0.8380 (ttt) cc_final: 0.8123 (tmm) REVERT: C 302 ASP cc_start: 0.8922 (t0) cc_final: 0.8677 (t0) REVERT: C 351 MET cc_start: 0.9132 (ptm) cc_final: 0.8921 (ptm) REVERT: D 139 LEU cc_start: 0.9399 (mt) cc_final: 0.9094 (mt) REVERT: D 153 MET cc_start: 0.8061 (tpp) cc_final: 0.7383 (tpp) REVERT: D 170 MET cc_start: 0.7981 (tpp) cc_final: 0.7710 (tpp) REVERT: D 291 GLU cc_start: 0.9259 (mm-30) cc_final: 0.9015 (mm-30) REVERT: D 296 MET cc_start: 0.9412 (ttm) cc_final: 0.9101 (tmm) REVERT: D 309 MET cc_start: 0.9256 (mtt) cc_final: 0.8743 (mmm) REVERT: E 264 MET cc_start: 0.8662 (mmm) cc_final: 0.8276 (mmm) REVERT: E 275 MET cc_start: 0.9140 (mtt) cc_final: 0.8079 (mpp) REVERT: E 352 MET cc_start: 0.8692 (mtm) cc_final: 0.8084 (mpp) REVERT: F 136 VAL cc_start: 0.9399 (t) cc_final: 0.9140 (p) REVERT: F 206 MET cc_start: 0.9108 (mmm) cc_final: 0.8826 (mmm) REVERT: F 225 MET cc_start: 0.8679 (mpp) cc_final: 0.8370 (mpp) REVERT: F 390 ASP cc_start: 0.9057 (m-30) cc_final: 0.8798 (m-30) REVERT: F 396 CYS cc_start: 0.9453 (m) cc_final: 0.8537 (t) REVERT: F 405 MET cc_start: 0.9116 (tpt) cc_final: 0.8836 (tpp) REVERT: G 80 MET cc_start: 0.7586 (mmm) cc_final: 0.6844 (mmm) REVERT: G 96 TYR cc_start: 0.8839 (t80) cc_final: 0.8568 (t80) REVERT: G 131 MET cc_start: 0.8628 (mpp) cc_final: 0.8388 (mpp) REVERT: G 144 ASP cc_start: 0.8154 (t0) cc_final: 0.7937 (t0) REVERT: I 25 MET cc_start: 0.9453 (mmt) cc_final: 0.9157 (mmt) REVERT: I 60 PHE cc_start: 0.7310 (t80) cc_final: 0.6942 (t80) REVERT: I 72 MET cc_start: 0.9266 (ptp) cc_final: 0.9031 (ptm) REVERT: I 82 ASP cc_start: 0.9002 (m-30) cc_final: 0.8613 (m-30) REVERT: I 174 MET cc_start: 0.9051 (mmp) cc_final: 0.8851 (mmm) REVERT: K 139 VAL cc_start: 0.8984 (p) cc_final: 0.8505 (t) REVERT: K 157 ASP cc_start: 0.9334 (t0) cc_final: 0.9065 (t0) REVERT: K 206 MET cc_start: 0.8358 (ptm) cc_final: 0.8063 (tmm) REVERT: K 228 MET cc_start: 0.9208 (ppp) cc_final: 0.8892 (ppp) REVERT: L 6 TYR cc_start: 0.8461 (m-80) cc_final: 0.7783 (m-80) REVERT: L 132 LEU cc_start: 0.8891 (mt) cc_final: 0.8527 (tp) REVERT: L 154 PHE cc_start: 0.8494 (m-80) cc_final: 0.7982 (m-80) REVERT: M 135 PHE cc_start: 0.8518 (p90) cc_final: 0.8193 (p90) REVERT: M 184 MET cc_start: 0.7892 (tpt) cc_final: 0.7649 (tpt) REVERT: M 233 GLU cc_start: 0.9172 (pt0) cc_final: 0.8813 (pp20) REVERT: N 95 MET cc_start: 0.8358 (mpp) cc_final: 0.8003 (mtt) REVERT: N 119 MET cc_start: 0.8514 (ptm) cc_final: 0.7500 (ppp) REVERT: N 120 MET cc_start: 0.9268 (ttm) cc_final: 0.8432 (ttp) REVERT: N 135 ILE cc_start: 0.9208 (pt) cc_final: 0.9006 (tt) REVERT: O 86 MET cc_start: 0.9121 (ttp) cc_final: 0.8836 (ttp) REVERT: O 127 MET cc_start: 0.7362 (mtm) cc_final: 0.6968 (mtm) REVERT: P 12 MET cc_start: 0.8544 (ttm) cc_final: 0.8045 (mtp) REVERT: P 204 MET cc_start: 0.8855 (mmm) cc_final: 0.8377 (mmm) REVERT: Q 1 MET cc_start: 0.8783 (tpp) cc_final: 0.8455 (tpp) REVERT: Q 38 MET cc_start: 0.8379 (mmp) cc_final: 0.7815 (mmp) REVERT: Q 40 GLU cc_start: 0.9326 (mm-30) cc_final: 0.8946 (pp20) REVERT: Q 69 MET cc_start: 0.9180 (tpp) cc_final: 0.8922 (tpp) REVERT: Q 159 LEU cc_start: 0.9639 (tp) cc_final: 0.9260 (mm) REVERT: R 90 TYR cc_start: 0.9544 (m-80) cc_final: 0.9341 (m-80) REVERT: R 93 MET cc_start: 0.9303 (mmp) cc_final: 0.8998 (mmm) REVERT: S 91 MET cc_start: 0.9145 (ptp) cc_final: 0.8858 (ptp) REVERT: S 96 LEU cc_start: 0.9638 (mt) cc_final: 0.9200 (tp) REVERT: S 108 ASN cc_start: 0.8540 (p0) cc_final: 0.8200 (p0) REVERT: T 5 MET cc_start: 0.8428 (mmt) cc_final: 0.7995 (mmm) REVERT: T 25 ASP cc_start: 0.8276 (p0) cc_final: 0.7872 (p0) REVERT: T 26 MET cc_start: 0.8537 (mmp) cc_final: 0.7293 (mmm) REVERT: T 43 MET cc_start: 0.8132 (tmm) cc_final: 0.7563 (tmm) REVERT: T 214 MET cc_start: 0.8950 (mmp) cc_final: 0.7917 (ttt) REVERT: g 131 MET cc_start: 0.7756 (mpp) cc_final: 0.7395 (mpp) REVERT: g 138 MET cc_start: 0.8836 (tpp) cc_final: 0.8447 (tpp) REVERT: h 58 ASP cc_start: 0.8307 (t0) cc_final: 0.7961 (m-30) REVERT: h 92 LYS cc_start: 0.9650 (mtpt) cc_final: 0.9320 (mtmm) REVERT: h 118 MET cc_start: 0.8382 (tmm) cc_final: 0.8178 (tmm) REVERT: h 147 PHE cc_start: 0.8745 (m-80) cc_final: 0.8182 (m-10) REVERT: i 72 MET cc_start: 0.8553 (ptp) cc_final: 0.8019 (ptp) REVERT: i 84 ASN cc_start: 0.9154 (m110) cc_final: 0.8934 (m110) REVERT: i 89 GLU cc_start: 0.9756 (tp30) cc_final: 0.9530 (tp30) REVERT: i 95 GLN cc_start: 0.9390 (mm-40) cc_final: 0.8561 (mm-40) REVERT: j 106 TYR cc_start: 0.9134 (t80) cc_final: 0.8803 (t80) REVERT: k 59 MET cc_start: 0.9360 (ptp) cc_final: 0.8695 (ppp) REVERT: k 78 MET cc_start: 0.7833 (ptp) cc_final: 0.7403 (ptp) REVERT: k 79 SER cc_start: 0.8837 (m) cc_final: 0.8364 (p) REVERT: k 117 SER cc_start: 0.8557 (m) cc_final: 0.8292 (p) REVERT: l 88 MET cc_start: 0.9692 (mmm) cc_final: 0.9434 (mmt) REVERT: l 139 ASP cc_start: 0.9047 (t0) cc_final: 0.8252 (p0) REVERT: l 140 MET cc_start: 0.8948 (mtm) cc_final: 0.8406 (mtm) REVERT: l 159 MET cc_start: 0.8131 (tpt) cc_final: 0.7586 (tpp) REVERT: l 224 TYR cc_start: 0.8083 (m-80) cc_final: 0.7715 (m-80) REVERT: m 47 PHE cc_start: 0.9426 (m-10) cc_final: 0.9201 (m-10) REVERT: m 75 MET cc_start: 0.9225 (ttm) cc_final: 0.8765 (ttp) REVERT: m 117 MET cc_start: 0.8929 (mmt) cc_final: 0.8510 (mmm) REVERT: m 135 PHE cc_start: 0.8890 (p90) cc_final: 0.8141 (p90) REVERT: m 137 LEU cc_start: 0.8979 (mt) cc_final: 0.8677 (mt) REVERT: m 147 GLN cc_start: 0.8986 (mm-40) cc_final: 0.8490 (mp10) REVERT: n 95 MET cc_start: 0.9018 (mmp) cc_final: 0.8759 (mmm) REVERT: n 119 MET cc_start: 0.8792 (ptt) cc_final: 0.8507 (ptt) REVERT: o 14 LEU cc_start: 0.9256 (mm) cc_final: 0.9018 (pp) REVERT: o 57 GLN cc_start: 0.9380 (mt0) cc_final: 0.9066 (tt0) REVERT: o 64 GLU cc_start: 0.9210 (tm-30) cc_final: 0.8974 (tm-30) REVERT: o 85 GLN cc_start: 0.9190 (mt0) cc_final: 0.8785 (mt0) REVERT: o 127 MET cc_start: 0.8445 (mmm) cc_final: 0.8006 (mtp) REVERT: o 148 GLU cc_start: 0.8851 (pm20) cc_final: 0.8611 (pm20) REVERT: p 4 MET cc_start: 0.9098 (mmt) cc_final: 0.8625 (mmt) REVERT: p 12 MET cc_start: 0.8807 (ttm) cc_final: 0.8542 (ttm) REVERT: p 14 MET cc_start: 0.8305 (mtm) cc_final: 0.7900 (mtm) REVERT: p 47 ASP cc_start: 0.9166 (m-30) cc_final: 0.8741 (p0) REVERT: p 146 MET cc_start: 0.9076 (mtm) cc_final: 0.8698 (mtm) REVERT: p 171 MET cc_start: 0.9599 (mmp) cc_final: 0.9383 (tpp) REVERT: q 90 ASP cc_start: 0.9161 (m-30) cc_final: 0.8901 (m-30) REVERT: r 45 MET cc_start: 0.8788 (ttm) cc_final: 0.8541 (ttp) REVERT: r 67 GLU cc_start: 0.9380 (tt0) cc_final: 0.9105 (tp30) REVERT: r 93 MET cc_start: 0.8213 (mpp) cc_final: 0.7498 (mpp) REVERT: r 102 CYS cc_start: 0.9175 (m) cc_final: 0.8967 (m) REVERT: r 139 MET cc_start: 0.8311 (tmm) cc_final: 0.7997 (tmm) REVERT: s 144 MET cc_start: 0.9101 (mpp) cc_final: 0.8774 (mpp) REVERT: t 5 MET cc_start: 0.7521 (mmm) cc_final: 0.7193 (mmm) REVERT: t 26 MET cc_start: 0.7990 (mmm) cc_final: 0.7738 (mmm) REVERT: t 43 MET cc_start: 0.7900 (ttp) cc_final: 0.7486 (tmm) REVERT: t 70 MET cc_start: 0.8947 (mtm) cc_final: 0.8344 (ptm) REVERT: t 96 MET cc_start: 0.9154 (mmp) cc_final: 0.8498 (tpp) REVERT: t 127 MET cc_start: 0.8160 (ttp) cc_final: 0.7730 (ttp) outliers start: 7 outliers final: 3 residues processed: 847 average time/residue: 0.8962 time to fit residues: 1343.3162 Evaluate side-chains 695 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 692 time to evaluate : 8.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1178 optimal weight: 9.9990 chunk 776 optimal weight: 2.9990 chunk 1250 optimal weight: 4.9990 chunk 763 optimal weight: 0.9990 chunk 593 optimal weight: 0.9990 chunk 869 optimal weight: 2.9990 chunk 1312 optimal weight: 0.0040 chunk 1207 optimal weight: 0.9980 chunk 1044 optimal weight: 5.9990 chunk 108 optimal weight: 0.1980 chunk 807 optimal weight: 9.9990 overall best weight: 0.6396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 743 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 235 GLN X 296 ASN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 380 GLN ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 291 HIS Y 344 HIS Z 193 ASN ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 101 GLN ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN c 219 ASN c 256 ASN d 88 GLN ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 433 ASN B 81 ASN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 306 GLN C 182 GLN D 135 HIS ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 262 ASN E 323 HIS F 196 GLN ** H 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 123 GLN K 224 GLN ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 82 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 155 HIS p 93 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7377 moved from start: 0.5558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.063 105506 Z= 0.163 Angle : 0.662 15.863 142737 Z= 0.330 Chirality : 0.044 0.413 16246 Planarity : 0.004 0.076 18460 Dihedral : 6.081 132.446 14688 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 14.67 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.38 % Favored : 92.57 % Rotamer: Outliers : 0.07 % Allowed : 0.38 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.02 % 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: -1.05 (0.07), residues: 13243 helix: 0.46 (0.07), residues: 5971 sheet: -0.35 (0.12), residues: 1896 loop : -2.17 (0.08), residues: 5376 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP c 225 HIS 0.011 0.001 HIS K 155 PHE 0.032 0.001 PHE U 875 TYR 0.024 0.001 TYR f 439 ARG 0.010 0.000 ARG Q 70 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26486 Ramachandran restraints generated. 13243 Oldfield, 0 Emsley, 13243 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 921 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 913 time to evaluate : 9.094 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 43 ASP cc_start: 0.7537 (p0) cc_final: 0.7086 (t0) REVERT: U 185 MET cc_start: -0.1834 (tpt) cc_final: -0.2598 (tpp) REVERT: U 351 MET cc_start: 0.7659 (tmm) cc_final: 0.7376 (tmm) REVERT: U 486 MET cc_start: 0.6613 (ppp) cc_final: 0.6142 (ppp) REVERT: U 560 MET cc_start: 0.4837 (mmt) cc_final: 0.4557 (mmp) REVERT: V 139 MET cc_start: 0.7674 (mpp) cc_final: 0.7281 (pmm) REVERT: V 409 MET cc_start: 0.8442 (mtt) cc_final: 0.8184 (mpp) REVERT: V 485 ASP cc_start: 0.9278 (t70) cc_final: 0.9011 (t0) REVERT: V 489 MET cc_start: 0.8159 (mtm) cc_final: 0.7557 (mmp) REVERT: V 494 MET cc_start: 0.4923 (mmt) cc_final: 0.4392 (mmm) REVERT: W 3 ASP cc_start: 0.8775 (p0) cc_final: 0.8446 (t0) REVERT: W 44 ILE cc_start: 0.7785 (tt) cc_final: 0.7499 (mp) REVERT: W 60 MET cc_start: 0.8589 (mtm) cc_final: 0.8246 (mpp) REVERT: W 104 MET cc_start: 0.7698 (mmm) cc_final: 0.7148 (mtm) REVERT: W 230 MET cc_start: 0.7757 (ptt) cc_final: 0.7437 (ptt) REVERT: W 245 LYS cc_start: 0.9304 (mmmt) cc_final: 0.8937 (tppt) REVERT: W 366 MET cc_start: 0.9143 (mtt) cc_final: 0.8857 (mtp) REVERT: W 436 MET cc_start: 0.8701 (tpt) cc_final: 0.8223 (tpt) REVERT: X 99 MET cc_start: 0.6365 (tmm) cc_final: 0.5053 (ttp) REVERT: X 173 GLU cc_start: 0.9210 (tt0) cc_final: 0.8468 (pt0) REVERT: X 251 LEU cc_start: 0.9676 (tp) cc_final: 0.9374 (mt) REVERT: X 253 TYR cc_start: 0.9133 (m-80) cc_final: 0.8835 (m-80) REVERT: X 416 ASN cc_start: 0.8602 (m110) cc_final: 0.8161 (t0) REVERT: Y 63 TRP cc_start: 0.6221 (m-90) cc_final: 0.5716 (m-90) REVERT: Y 104 MET cc_start: 0.8637 (tpt) cc_final: 0.7504 (tmm) REVERT: Y 199 GLU cc_start: 0.9294 (mt-10) cc_final: 0.9006 (mp0) REVERT: Y 282 MET cc_start: 0.8176 (ttm) cc_final: 0.7852 (ptm) REVERT: Y 299 MET cc_start: 0.8147 (mmm) cc_final: 0.7556 (mmt) REVERT: Z 69 PHE cc_start: 0.6364 (t80) cc_final: 0.5908 (t80) REVERT: Z 169 GLU cc_start: 0.8659 (mt-10) cc_final: 0.8343 (mm-30) REVERT: a 312 MET cc_start: 0.9074 (mtm) cc_final: 0.8495 (ptt) REVERT: a 349 MET cc_start: 0.8947 (ttm) cc_final: 0.8388 (mmm) REVERT: c 57 MET cc_start: 0.8901 (mtp) cc_final: 0.8578 (mtp) REVERT: c 219 ASN cc_start: 0.8327 (OUTLIER) cc_final: 0.8009 (t0) REVERT: c 234 TYR cc_start: 0.7661 (t80) cc_final: 0.7147 (t80) REVERT: d 2 TYR cc_start: 0.8672 (m-80) cc_final: 0.8424 (t80) REVERT: d 172 ASP cc_start: 0.8730 (t0) cc_final: 0.8414 (m-30) REVERT: e 67 MET cc_start: 0.8560 (mtm) cc_final: 0.8268 (mtt) REVERT: f 131 MET cc_start: 0.1905 (tpp) cc_final: 0.1648 (tpp) REVERT: f 274 ASP cc_start: 0.5877 (t70) cc_final: 0.5516 (m-30) REVERT: f 275 MET cc_start: -0.2455 (mmp) cc_final: -0.3503 (mtt) REVERT: f 393 ASP cc_start: 0.5456 (m-30) cc_final: 0.4931 (t0) REVERT: f 620 PHE cc_start: 0.4204 (t80) cc_final: 0.3976 (m-10) REVERT: f 761 MET cc_start: 0.2622 (mmm) cc_final: 0.2344 (mmm) REVERT: f 788 MET cc_start: 0.6047 (ppp) cc_final: 0.5538 (ppp) REVERT: f 845 ARG cc_start: 0.7624 (tpm170) cc_final: 0.7250 (ttt180) REVERT: A 164 MET cc_start: 0.9342 (ttt) cc_final: 0.8465 (tpp) REVERT: A 277 ILE cc_start: 0.9000 (pt) cc_final: 0.8510 (pt) REVERT: A 332 MET cc_start: 0.8855 (tmm) cc_final: 0.8641 (tmm) REVERT: A 353 HIS cc_start: 0.9636 (t-90) cc_final: 0.9169 (t-170) REVERT: A 394 MET cc_start: 0.9364 (mmm) cc_final: 0.9113 (mmt) REVERT: A 430 MET cc_start: 0.9138 (ttp) cc_final: 0.8863 (ttp) REVERT: B 85 MET cc_start: -0.0964 (ptt) cc_final: -0.2061 (ptt) REVERT: B 107 MET cc_start: 0.8233 (tpp) cc_final: 0.7768 (tpp) REVERT: B 210 TYR cc_start: 0.9116 (m-80) cc_final: 0.8729 (m-80) REVERT: B 214 MET cc_start: 0.9313 (tpt) cc_final: 0.8348 (tpp) REVERT: B 365 PHE cc_start: 0.9032 (m-80) cc_final: 0.8634 (m-80) REVERT: B 412 MET cc_start: 0.8248 (mmp) cc_final: 0.7003 (tpp) REVERT: C 72 TYR cc_start: 0.9210 (m-10) cc_final: 0.8661 (m-80) REVERT: C 85 VAL cc_start: 0.9689 (t) cc_final: 0.9421 (p) REVERT: C 138 MET cc_start: 0.9192 (mmt) cc_final: 0.8847 (mmm) REVERT: C 139 MET cc_start: 0.8873 (mpp) cc_final: 0.8624 (mpp) REVERT: C 230 MET cc_start: 0.8389 (tpp) cc_final: 0.8038 (tpp) REVERT: C 237 MET cc_start: 0.9594 (mpp) cc_final: 0.9336 (mpp) REVERT: C 293 MET cc_start: 0.8393 (ttt) cc_final: 0.8090 (tmm) REVERT: C 302 ASP cc_start: 0.8917 (t0) cc_final: 0.8632 (t0) REVERT: C 351 MET cc_start: 0.9117 (ptm) cc_final: 0.8859 (ptm) REVERT: C 391 MET cc_start: 0.9248 (mmp) cc_final: 0.9020 (mmp) REVERT: D 139 LEU cc_start: 0.9360 (mt) cc_final: 0.9047 (mt) REVERT: D 153 MET cc_start: 0.8020 (tpp) cc_final: 0.7280 (tpp) REVERT: D 170 MET cc_start: 0.7855 (tpp) cc_final: 0.7583 (tpp) REVERT: D 203 LEU cc_start: 0.9109 (tt) cc_final: 0.8826 (mt) REVERT: D 291 GLU cc_start: 0.9245 (mm-30) cc_final: 0.8990 (mm-30) REVERT: D 296 MET cc_start: 0.9399 (ttm) cc_final: 0.9115 (tmm) REVERT: D 309 MET cc_start: 0.9219 (mtt) cc_final: 0.8758 (mmm) REVERT: E 264 MET cc_start: 0.8649 (mmm) cc_final: 0.8176 (mmm) REVERT: E 275 MET cc_start: 0.9077 (mtt) cc_final: 0.8071 (mpp) REVERT: E 352 MET cc_start: 0.8653 (mtm) cc_final: 0.8060 (mpp) REVERT: F 136 VAL cc_start: 0.9363 (t) cc_final: 0.9127 (p) REVERT: F 198 LEU cc_start: 0.9368 (tp) cc_final: 0.9029 (pp) REVERT: F 206 MET cc_start: 0.9065 (mmm) cc_final: 0.8781 (mmm) REVERT: F 225 MET cc_start: 0.8597 (mpp) cc_final: 0.8228 (mpp) REVERT: F 390 ASP cc_start: 0.9024 (m-30) cc_final: 0.8759 (m-30) REVERT: F 396 CYS cc_start: 0.9403 (m) cc_final: 0.9158 (m) REVERT: G 80 MET cc_start: 0.7647 (mmm) cc_final: 0.6924 (mmm) REVERT: G 88 ARG cc_start: 0.8843 (mmm160) cc_final: 0.8630 (mmp80) REVERT: G 96 TYR cc_start: 0.8842 (t80) cc_final: 0.8606 (t80) REVERT: G 131 MET cc_start: 0.8593 (mpp) cc_final: 0.8340 (mpp) REVERT: H 71 HIS cc_start: 0.8889 (p90) cc_final: 0.8435 (p-80) REVERT: I 25 MET cc_start: 0.9453 (mmt) cc_final: 0.9087 (mmt) REVERT: I 60 PHE cc_start: 0.7243 (t80) cc_final: 0.6897 (t80) REVERT: I 82 ASP cc_start: 0.8847 (m-30) cc_final: 0.8483 (m-30) REVERT: I 174 MET cc_start: 0.9012 (mmp) cc_final: 0.8760 (mmm) REVERT: J 156 TRP cc_start: 0.8685 (m100) cc_final: 0.7743 (m-10) REVERT: K 189 MET cc_start: 0.7194 (mmm) cc_final: 0.6986 (mmm) REVERT: K 206 MET cc_start: 0.8601 (ptm) cc_final: 0.8260 (tmm) REVERT: K 228 MET cc_start: 0.9213 (ppp) cc_final: 0.8908 (ppp) REVERT: L 6 TYR cc_start: 0.8307 (m-80) cc_final: 0.7516 (m-80) REVERT: L 132 LEU cc_start: 0.8894 (mt) cc_final: 0.8585 (tp) REVERT: L 154 PHE cc_start: 0.8609 (m-80) cc_final: 0.8137 (m-80) REVERT: L 176 MET cc_start: 0.9354 (ptm) cc_final: 0.8989 (ptm) REVERT: M 233 GLU cc_start: 0.9187 (pt0) cc_final: 0.8818 (pp20) REVERT: N 4 MET cc_start: 0.8775 (tpp) cc_final: 0.8555 (tpp) REVERT: N 94 LEU cc_start: 0.8902 (mt) cc_final: 0.8654 (mp) REVERT: N 116 MET cc_start: 0.8519 (mtt) cc_final: 0.7470 (mmm) REVERT: N 119 MET cc_start: 0.8390 (ptm) cc_final: 0.7606 (ppp) REVERT: N 120 MET cc_start: 0.9239 (ttm) cc_final: 0.8245 (ttp) REVERT: O 86 MET cc_start: 0.9082 (ttp) cc_final: 0.8755 (ttp) REVERT: O 127 MET cc_start: 0.7030 (mtm) cc_final: 0.6662 (mtm) REVERT: P 12 MET cc_start: 0.8420 (ttm) cc_final: 0.7989 (mtp) REVERT: P 45 MET cc_start: 0.8793 (mpp) cc_final: 0.8389 (mpp) REVERT: P 67 LEU cc_start: 0.9634 (tt) cc_final: 0.9423 (pp) REVERT: P 204 MET cc_start: 0.8867 (mmm) cc_final: 0.8416 (mmp) REVERT: Q 1 MET cc_start: 0.8789 (tpp) cc_final: 0.8568 (tpp) REVERT: Q 38 MET cc_start: 0.8266 (mmp) cc_final: 0.7847 (mmp) REVERT: Q 40 GLU cc_start: 0.9324 (mm-30) cc_final: 0.8931 (pp20) REVERT: R 90 TYR cc_start: 0.9528 (m-80) cc_final: 0.9325 (m-80) REVERT: R 93 MET cc_start: 0.9267 (mmp) cc_final: 0.8953 (mmm) REVERT: S 91 MET cc_start: 0.9145 (ptp) cc_final: 0.8686 (ptp) REVERT: S 96 LEU cc_start: 0.9622 (mt) cc_final: 0.9185 (tp) REVERT: S 108 ASN cc_start: 0.8518 (p0) cc_final: 0.8132 (p0) REVERT: T 5 MET cc_start: 0.8294 (mmt) cc_final: 0.7888 (mmm) REVERT: T 25 ASP cc_start: 0.8018 (p0) cc_final: 0.7249 (p0) REVERT: T 26 MET cc_start: 0.8510 (mmp) cc_final: 0.7554 (mmm) REVERT: T 43 MET cc_start: 0.8118 (tmm) cc_final: 0.7535 (tmm) REVERT: T 214 MET cc_start: 0.8873 (mmp) cc_final: 0.7813 (ttt) REVERT: g 138 MET cc_start: 0.8792 (tpp) cc_final: 0.7959 (tpp) REVERT: h 58 ASP cc_start: 0.8238 (t0) cc_final: 0.7896 (m-30) REVERT: h 92 LYS cc_start: 0.9608 (mtpt) cc_final: 0.9256 (mtmm) REVERT: h 147 PHE cc_start: 0.8769 (m-80) cc_final: 0.8248 (m-10) REVERT: h 150 ASP cc_start: 0.8928 (t0) cc_final: 0.8618 (t0) REVERT: i 72 MET cc_start: 0.8460 (ptp) cc_final: 0.7871 (ptp) REVERT: i 84 ASN cc_start: 0.9180 (m110) cc_final: 0.8957 (m110) REVERT: i 95 GLN cc_start: 0.9347 (mm-40) cc_final: 0.8524 (mm-40) REVERT: i 174 MET cc_start: 0.9153 (ttp) cc_final: 0.8810 (ptp) REVERT: i 200 THR cc_start: 0.9049 (p) cc_final: 0.8836 (p) REVERT: j 20 GLU cc_start: 0.8743 (pt0) cc_final: 0.8298 (tm-30) REVERT: j 21 TYR cc_start: 0.9290 (m-10) cc_final: 0.8956 (m-10) REVERT: j 71 MET cc_start: 0.8617 (tmm) cc_final: 0.8191 (tmm) REVERT: j 106 TYR cc_start: 0.9085 (t80) cc_final: 0.8788 (t80) REVERT: k 59 MET cc_start: 0.9291 (ptp) cc_final: 0.8913 (tmm) REVERT: k 78 MET cc_start: 0.7758 (ptp) cc_final: 0.7358 (ptp) REVERT: k 79 SER cc_start: 0.8855 (m) cc_final: 0.8423 (p) REVERT: k 117 SER cc_start: 0.8391 (m) cc_final: 0.8105 (p) REVERT: l 88 MET cc_start: 0.9678 (mmm) cc_final: 0.9391 (mmt) REVERT: l 121 GLN cc_start: 0.9136 (tt0) cc_final: 0.8553 (tm-30) REVERT: l 139 ASP cc_start: 0.9000 (t0) cc_final: 0.8221 (p0) REVERT: l 140 MET cc_start: 0.9365 (mtm) cc_final: 0.8838 (mtm) REVERT: l 159 MET cc_start: 0.8008 (tpt) cc_final: 0.7481 (tpp) REVERT: l 224 TYR cc_start: 0.8271 (m-80) cc_final: 0.8024 (m-80) REVERT: m 27 MET cc_start: 0.9499 (mtt) cc_final: 0.9263 (mtp) REVERT: m 47 PHE cc_start: 0.9383 (m-10) cc_final: 0.9107 (m-10) REVERT: m 75 MET cc_start: 0.9256 (ttm) cc_final: 0.8948 (ttp) REVERT: m 117 MET cc_start: 0.8901 (mmt) cc_final: 0.8500 (mmm) REVERT: m 135 PHE cc_start: 0.8870 (p90) cc_final: 0.8439 (p90) REVERT: m 147 GLN cc_start: 0.8851 (mm-40) cc_final: 0.8365 (mp10) REVERT: n 17 ASP cc_start: 0.6670 (p0) cc_final: 0.5451 (p0) REVERT: n 95 MET cc_start: 0.9014 (mmp) cc_final: 0.8787 (mmm) REVERT: n 119 MET cc_start: 0.8660 (ptt) cc_final: 0.8373 (ptt) REVERT: n 120 MET cc_start: 0.8794 (tmm) cc_final: 0.8556 (tmm) REVERT: o 14 LEU cc_start: 0.9225 (mm) cc_final: 0.8971 (pp) REVERT: o 57 GLN cc_start: 0.9380 (mt0) cc_final: 0.9076 (tt0) REVERT: o 64 GLU cc_start: 0.9212 (tm-30) cc_final: 0.8740 (tm-30) REVERT: o 85 GLN cc_start: 0.9217 (mt0) cc_final: 0.8911 (mt0) REVERT: o 127 MET cc_start: 0.8335 (mmm) cc_final: 0.8006 (mtm) REVERT: o 148 GLU cc_start: 0.8767 (pm20) cc_final: 0.8533 (pm20) REVERT: p 4 MET cc_start: 0.9210 (mmt) cc_final: 0.8833 (mmt) REVERT: p 12 MET cc_start: 0.8769 (ttm) cc_final: 0.8413 (ttm) REVERT: p 14 MET cc_start: 0.8648 (mtm) cc_final: 0.8233 (mtm) REVERT: p 31 GLN cc_start: 0.8741 (mt0) cc_final: 0.8055 (mm-40) REVERT: p 34 MET cc_start: 0.9176 (ptm) cc_final: 0.8035 (ppp) REVERT: p 47 ASP cc_start: 0.9130 (m-30) cc_final: 0.8736 (p0) REVERT: p 146 MET cc_start: 0.9086 (mtm) cc_final: 0.8482 (mtp) REVERT: p 171 MET cc_start: 0.9531 (mmp) cc_final: 0.9170 (tpp) REVERT: q 90 ASP cc_start: 0.9099 (m-30) cc_final: 0.8844 (m-30) REVERT: r 45 MET cc_start: 0.8818 (ttm) cc_final: 0.8279 (ttm) REVERT: r 67 GLU cc_start: 0.9319 (tt0) cc_final: 0.9043 (tp30) REVERT: r 93 MET cc_start: 0.8180 (mpp) cc_final: 0.7585 (mpp) REVERT: r 139 MET cc_start: 0.8403 (tmm) cc_final: 0.8152 (tmm) REVERT: s 40 SER cc_start: 0.8131 (t) cc_final: 0.7683 (p) REVERT: s 144 MET cc_start: 0.9085 (mpp) cc_final: 0.8689 (mpp) REVERT: t 5 MET cc_start: 0.7509 (mmm) cc_final: 0.7210 (mmm) REVERT: t 26 MET cc_start: 0.7939 (mmm) cc_final: 0.7671 (mmm) REVERT: t 70 MET cc_start: 0.8933 (mtm) cc_final: 0.8398 (ptm) REVERT: t 96 MET cc_start: 0.9135 (mmp) cc_final: 0.8485 (tpp) REVERT: t 103 MET cc_start: 0.7787 (tpp) cc_final: 0.7570 (tpp) REVERT: t 127 MET cc_start: 0.8210 (ttp) cc_final: 0.7655 (ttp) outliers start: 8 outliers final: 3 residues processed: 920 average time/residue: 0.9229 time to fit residues: 1503.0782 Evaluate side-chains 731 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 727 time to evaluate : 9.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 640 optimal weight: 0.9980 chunk 829 optimal weight: 0.0050 chunk 1112 optimal weight: 30.0000 chunk 320 optimal weight: 0.8980 chunk 963 optimal weight: 0.7980 chunk 154 optimal weight: 20.0000 chunk 290 optimal weight: 40.0000 chunk 1046 optimal weight: 4.9990 chunk 437 optimal weight: 6.9990 chunk 1074 optimal weight: 2.9990 chunk 132 optimal weight: 8.9990 overall best weight: 1.1396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 345 ASN U 421 GLN U 743 ASN ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 299 GLN W 203 GLN ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 344 HIS Z 193 ASN ** Z 256 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 256 ASN ** d 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 790 GLN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 182 GLN D 135 HIS ** D 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 295 GLN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 262 ASN ** F 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 154 HIS J 159 ASN K 224 GLN ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 82 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 38 HIS p 93 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 159 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.067152 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.048474 restraints weight = 793128.997| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3349 r_free = 0.3349 target = 0.049384 restraints weight = 413064.476| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3374 r_free = 0.3374 target = 0.050088 restraints weight = 249275.653| |-----------------------------------------------------------------------------| r_work (final): 0.3305 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3304 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3304 r_free = 0.3304 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3303 r_free = 0.3303 target_work(ls_wunit_k1) = 0.047 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 5 | |-----------------------------------------------------------------------------| r_final: 0.3303 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8142 moved from start: 0.5660 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.065 105506 Z= 0.163 Angle : 0.647 14.798 142737 Z= 0.324 Chirality : 0.044 0.421 16246 Planarity : 0.004 0.075 18460 Dihedral : 5.975 133.320 14688 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 14.88 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.81 % Favored : 92.14 % Rotamer: Outliers : 0.05 % Allowed : 0.46 % Favored : 99.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % 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: -0.92 (0.07), residues: 13243 helix: 0.57 (0.07), residues: 5949 sheet: -0.27 (0.12), residues: 1897 loop : -2.12 (0.08), residues: 5397 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP M 215 HIS 0.016 0.001 HIS U 377 PHE 0.030 0.001 PHE U 875 TYR 0.028 0.001 TYR f 554 ARG 0.009 0.000 ARG W 65 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 25751.35 seconds wall clock time: 454 minutes 37.57 seconds (27277.57 seconds total)