Starting phenix.real_space_refine on Fri Feb 23 03:28:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxp_14202/02_2024/7qxp_14202_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxp_14202/02_2024/7qxp_14202.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxp_14202/02_2024/7qxp_14202.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxp_14202/02_2024/7qxp_14202.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxp_14202/02_2024/7qxp_14202_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qxp_14202/02_2024/7qxp_14202_updated.pdb" } resolution = 3.6 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= 0.009 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 65491 2.51 5 N 17848 2.21 5 O 19770 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped 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 ASP 222": "OD1" <-> "OD2" Residue "V TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 355": "NH1" <-> "NH2" Residue "V ARG 397": "NH1" <-> "NH2" Residue "V TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 470": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W GLU 85": "OE1" <-> "OE2" Residue "W ARG 94": "NH1" <-> "NH2" Residue "W TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 172": "OE1" <-> "OE2" Residue "W TYR 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 178": "OE1" <-> "OE2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W ARG 316": "NH1" <-> "NH2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "NH1" <-> "NH2" Residue "W ARG 377": "NH1" <-> "NH2" Residue "X ARG 297": "NH1" <-> "NH2" Residue "X ARG 310": "NH1" <-> "NH2" Residue "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 267": "NH1" <-> "NH2" Residue "Y ARG 297": "NH1" <-> "NH2" Residue "Y ARG 300": "NH1" <-> "NH2" Residue "Y ARG 312": "NH1" <-> "NH2" Residue "Y ARG 336": "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 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 "a PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c GLU 85": "OE1" <-> "OE2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c ARG 161": "NH1" <-> "NH2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "c TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 GLU 120": "OE1" <-> "OE2" Residue "d ARG 196": "NH1" <-> "NH2" Residue "e ARG 57": "NH1" <-> "NH2" Residue "f ASP 438": "OD1" <-> "OD2" Residue "f TYR 439": "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 ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 96": "NH1" <-> "NH2" 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 ARG 338": "NH1" <-> "NH2" Residue "D GLU 356": "OE1" <-> "OE2" Residue "E ARG 85": "NH1" <-> "NH2" Residue "E ASP 116": "OD1" <-> "OD2" Residue "E ARG 143": "NH1" <-> "NH2" Residue "E ARG 146": "NH1" <-> "NH2" Residue "E PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "L ARG 96": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "Q TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 170": "NH1" <-> "NH2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 88": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 117": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "g PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "q TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 170": "NH1" <-> "NH2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 103732 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: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'PTRANS': 34, 'TRANS': 854} Chain: "A" Number of atoms: 3096 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3096 Classifications: {'peptide': 394} Link IDs: {'PTRANS': 23, 'TRANS': 370} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 3018 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3018 Classifications: {'peptide': 384} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 19, 'TRANS': 364} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "C" Number of atoms: 2864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 363, 2864 Classifications: {'peptide': 363} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 346} Chain breaks: 1 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 3039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3039 Classifications: {'peptide': 380} Link IDs: {'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: 41.60, per 1000 atoms: 0.40 Number of scatterers: 103732 At special positions: 0 Unit cell: (345.24, 209.61, 230.16, 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 19770 8.00 N 17848 7.00 C 65491 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.77 Conformation dependent library (CDL) restraints added in 14.7 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: 489 helices and 85 sheets defined 55.1% alpha, 13.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 50.38 Creating SS restraints... Processing helix chain 'U' and resid 7 through 12 removed outlier: 4.674A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N LEU U 12 " --> pdb=" O ILE U 8 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 7 through 12' Processing helix chain 'U' and resid 16 through 28 removed outlier: 4.165A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N GLU U 21 " --> pdb=" O PRO U 17 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LYS U 26 " --> pdb=" O PHE U 22 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU U 27 " --> pdb=" O ALA U 23 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) Processing helix chain 'U' and resid 30 through 35 removed outlier: 4.293A pdb=" N PHE U 34 " --> pdb=" O VAL U 30 " (cutoff:3.500A) removed outlier: 4.900A 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 36 through 41 removed outlier: 5.101A pdb=" N GLU U 40 " --> pdb=" O ALA U 36 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N SER U 41 " --> pdb=" O GLU U 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 36 through 41' Processing helix chain 'U' and resid 44 through 51 removed outlier: 3.673A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 72 removed outlier: 4.793A pdb=" N ARG U 57 " --> pdb=" O GLY U 53 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N GLN U 58 " --> pdb=" O PHE U 54 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N PHE U 59 " --> pdb=" O ARG U 55 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N ALA U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N ALA U 61 " --> pdb=" O ARG U 57 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU U 62 " --> pdb=" O GLN U 58 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU U 71 " --> pdb=" O VAL U 67 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N GLY U 72 " --> pdb=" O PHE U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 84 Processing helix chain 'U' and resid 85 through 91 removed outlier: 3.895A pdb=" N ASN U 89 " --> pdb=" O GLY U 85 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 116 removed outlier: 4.993A pdb=" N GLU U 98 " --> pdb=" O SER U 94 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS U 103 " --> pdb=" O THR U 99 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ASP U 106 " --> pdb=" O ALA U 102 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N GLU U 114 " --> pdb=" O LYS U 110 " (cutoff:3.500A) Processing helix chain 'U' and resid 127 through 145 removed outlier: 6.234A pdb=" N GLU U 131 " --> pdb=" O ASP U 127 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N GLY U 132 " --> pdb=" O GLN U 128 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 3.979A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLY U 152 " --> pdb=" O LYS U 148 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA U 154 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU U 155 " --> pdb=" O ILE U 151 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 170 removed outlier: 3.990A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N LEU U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N SER U 170 " --> pdb=" O THR U 166 " (cutoff:3.500A) Processing helix chain 'U' and resid 176 through 188 removed outlier: 5.864A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N SER U 186 " --> pdb=" O LYS U 182 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LEU U 187 " --> pdb=" O LEU U 183 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 208 removed outlier: 4.360A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL U 197 " --> pdb=" O PHE U 193 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 4.253A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 4.092A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 256 removed outlier: 4.885A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 5.004A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 329 removed outlier: 4.683A pdb=" N MET U 325 " --> pdb=" O GLN U 321 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 3.696A pdb=" N ILE U 335 " --> pdb=" O GLY U 331 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 4.767A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.112A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N CYS U 378 " --> pdb=" O SER U 374 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 390 removed outlier: 4.460A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N ASN U 389 " --> pdb=" O PHE U 385 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N LEU U 390 " --> pdb=" O LEU U 386 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 4.892A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU U 408 " --> pdb=" O ALA U 404 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE U 411 " --> pdb=" O SER U 407 " (cutoff:3.500A) Processing helix chain 'U' and resid 415 through 424 removed outlier: 4.543A pdb=" N ALA U 419 " --> pdb=" O HIS U 415 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N LEU U 420 " --> pdb=" O GLU U 416 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.570A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N SER U 432 " --> pdb=" O PRO U 428 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 427 through 432' Processing helix chain 'U' and resid 435 through 451 removed outlier: 3.612A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.808A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ALA U 445 " --> pdb=" O GLY U 441 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.938A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N LEU U 465 " --> pdb=" O LEU U 461 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 486 removed outlier: 4.449A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 5.373A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 503 removed outlier: 3.923A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 507 through 521 removed outlier: 4.528A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 3.987A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 3.785A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ALA U 549 " --> pdb=" O LEU U 545 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.068A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 574 removed outlier: 5.482A pdb=" N LYS U 574 " --> pdb=" O LEU U 570 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.785A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 4.405A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA U 606 " --> pdb=" O LEU U 602 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL U 607 " --> pdb=" O LEU U 603 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.646A pdb=" N ARG U 615 " --> pdb=" O ASN U 611 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 642 removed outlier: 4.481A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 3.709A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 removed outlier: 3.822A 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: 4.176A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 removed outlier: 6.146A pdb=" N CYS U 703 " --> pdb=" O THR U 699 " (cutoff:3.500A) Proline residue: U 704 - end of helix No H-bonds generated for 'chain 'U' and resid 699 through 704' Processing helix chain 'U' and resid 705 through 720 removed outlier: 3.638A pdb=" N GLN U 711 " --> pdb=" O ASN U 707 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N LYS U 720 " --> pdb=" O VAL U 716 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 3.823A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 4.119A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 772 through 784 removed outlier: 4.353A pdb=" N SER U 776 " --> pdb=" O TRP U 772 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N HIS U 777 " --> pdb=" O PHE U 773 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 5.921A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.672A 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 807 through 812 removed outlier: 4.790A pdb=" N PHE U 811 " --> pdb=" O LYS U 807 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ALA U 812 " --> pdb=" O PRO U 808 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 807 through 812' Processing helix chain 'U' and resid 885 through 892 removed outlier: 4.549A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N VAL U 891 " --> pdb=" O ALA U 887 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU U 892 " --> pdb=" O GLN U 888 " (cutoff:3.500A) Processing helix chain 'V' and resid 18 through 47 Proline residue: V 26 - end of helix Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 3.756A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA V 42 " --> pdb=" O LYS V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 55 through 76 removed outlier: 4.411A pdb=" N ALA V 59 " --> pdb=" O THR V 55 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N GLU V 61 " --> pdb=" O ALA V 57 " (cutoff:3.500A) removed outlier: 8.731A pdb=" N HIS V 62 " --> pdb=" O ALA V 58 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N SER V 63 " --> pdb=" O ALA V 59 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 93 removed outlier: 5.321A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 3.908A 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 100 through 120 removed outlier: 5.043A pdb=" N ARG V 106 " --> pdb=" O PRO V 102 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ASN V 109 " --> pdb=" O SER V 105 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N TYR V 114 " --> pdb=" O HIS V 110 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 137 removed outlier: 3.994A pdb=" N PHE V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) Processing helix chain 'V' and resid 147 through 164 removed outlier: 3.589A 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 Processing helix chain 'V' and resid 170 through 192 removed outlier: 5.412A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 221 removed outlier: 3.548A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N TYR V 212 " --> pdb=" O ALA V 208 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N GLU V 219 " --> pdb=" O ALA V 215 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N PHE V 220 " --> pdb=" O ARG V 216 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N LEU V 221 " --> pdb=" O VAL V 217 " (cutoff:3.500A) Processing helix chain 'V' and resid 223 through 239 removed outlier: 4.460A pdb=" N VAL V 227 " --> pdb=" O LYS V 223 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 262 removed outlier: 5.745A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N THR V 249 " --> pdb=" O ASP V 245 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU V 250 " --> pdb=" O GLY V 246 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N LEU V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU V 254 " --> pdb=" O LEU V 250 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N HIS V 260 " --> pdb=" O ARG V 256 " (cutoff:3.500A) Processing helix chain 'V' and resid 264 through 272 removed outlier: 3.641A pdb=" N GLU V 268 " --> pdb=" O TYR V 264 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 6.019A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU V 289 " --> pdb=" O TRP V 285 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ILE V 295 " --> pdb=" O TYR V 291 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LYS V 296 " --> pdb=" O THR V 292 " (cutoff:3.500A) Processing helix chain 'V' and resid 305 through 316 removed outlier: 3.943A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Processing helix chain 'V' and resid 320 through 340 removed outlier: 5.559A pdb=" N PHE V 324 " --> pdb=" O THR V 320 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N GLN V 326 " --> pdb=" O VAL V 322 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N THR V 327 " --> pdb=" O GLY V 323 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 356 removed outlier: 4.981A pdb=" N LYS V 354 " --> pdb=" O GLN V 350 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N ARG V 355 " --> pdb=" O PRO V 351 " (cutoff:3.500A) Processing helix chain 'V' and resid 358 through 370 removed outlier: 3.535A pdb=" N ALA V 366 " --> pdb=" O LEU V 362 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.308A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASN V 376 " --> pdb=" O LEU V 372 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLN V 381 " --> pdb=" O GLN V 377 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 removed outlier: 3.554A pdb=" N ASP V 389 " --> pdb=" O LYS V 385 " (cutoff:3.500A) Processing helix chain 'V' and resid 391 through 414 removed outlier: 4.865A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU V 398 " --> pdb=" O LEU V 394 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.575A pdb=" N ILE V 422 " --> pdb=" O SER V 418 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 4.662A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLY V 445 " --> pdb=" O ALA V 441 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 3.883A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 4.077A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SER V 481 " --> pdb=" O HIS V 477 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N PHE V 482 " --> pdb=" O GLN V 478 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N MET V 494 " --> pdb=" O SER V 490 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'V' and resid 508 through 525 removed outlier: 4.680A pdb=" N ARG V 512 " --> pdb=" O ALA V 508 " (cutoff:3.500A) Processing helix chain 'V' and resid 48 through 54 removed outlier: 3.829A pdb=" N GLY V 53 " --> pdb=" O THR V 48 " (cutoff:3.500A) removed outlier: 4.372A 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: 5.423A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) Processing helix chain 'W' and resid 21 through 38 removed outlier: 4.178A pdb=" N ASP W 25 " --> pdb=" O SER W 21 " (cutoff:3.500A) Proline residue: W 29 - end of helix removed outlier: 3.541A pdb=" N LEU W 34 " --> pdb=" O GLU W 30 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N GLU W 37 " --> pdb=" O LYS W 33 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N GLY W 38 " --> pdb=" O LEU W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 61 removed outlier: 5.370A pdb=" N GLU W 51 " --> pdb=" O LEU W 47 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 86 removed outlier: 5.709A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N CYS W 74 " --> pdb=" O VAL W 70 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ALA W 77 " --> pdb=" O MET W 73 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LYS W 78 " --> pdb=" O CYS W 74 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N ASN W 86 " --> pdb=" O LEU W 82 " (cutoff:3.500A) Processing helix chain 'W' and resid 98 through 115 removed outlier: 4.120A pdb=" N ALA W 102 " --> pdb=" O LYS W 98 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N LYS W 103 " --> pdb=" O GLN W 99 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) Processing helix chain 'W' and resid 116 through 132 removed outlier: 3.966A pdb=" N ILE W 120 " --> pdb=" O THR W 116 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS W 121 " --> pdb=" O ASP W 117 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU W 122 " --> pdb=" O LEU W 118 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N VAL W 131 " --> pdb=" O THR W 127 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N THR W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 154 removed outlier: 4.137A pdb=" N ARG W 144 " --> pdb=" O ILE W 140 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR W 146 " --> pdb=" O ARG W 142 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ILE W 152 " --> pdb=" O THR W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 165 removed outlier: 4.295A pdb=" N ILE W 165 " --> pdb=" O GLU W 161 " (cutoff:3.500A) Processing helix chain 'W' and resid 179 through 197 removed outlier: 6.259A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N GLU W 184 " --> pdb=" O LYS W 180 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 210 removed outlier: 4.184A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) Processing helix chain 'W' and resid 219 through 238 removed outlier: 3.868A pdb=" N LYS W 223 " --> pdb=" O THR W 219 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU W 224 " --> pdb=" O GLU W 220 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ASP W 234 " --> pdb=" O MET W 230 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N GLY W 238 " --> pdb=" O ASP W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 253 removed outlier: 3.548A pdb=" N ILE W 243 " --> pdb=" O SER W 239 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N CYS W 244 " --> pdb=" O TYR W 240 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 254 through 260 removed outlier: 5.043A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLU W 259 " --> pdb=" O CYS W 255 " (cutoff:3.500A) removed outlier: 4.671A 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: 3.566A pdb=" N GLN W 265 " --> pdb=" O GLU W 261 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ALA W 266 " --> pdb=" O LYS W 262 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N VAL W 271 " --> pdb=" O LEU W 267 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 291 removed outlier: 4.711A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 300 removed outlier: 3.876A pdb=" N GLU W 297 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N GLU W 298 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N ILE W 299 " --> pdb=" O LYS W 295 " (cutoff:3.500A) Proline residue: W 300 - end of helix No H-bonds generated for 'chain 'W' and resid 293 through 300' Processing helix chain 'W' and resid 301 through 311 removed outlier: 3.712A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 331 removed outlier: 5.258A pdb=" N LEU W 320 " --> pdb=" O ARG W 316 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASP W 323 " --> pdb=" O THR W 319 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 5.375A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N LYS W 330 " --> pdb=" O MET W 326 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N GLY W 331 " --> pdb=" O GLU W 327 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 342 Processing helix chain 'W' and resid 344 through 370 removed outlier: 4.029A pdb=" N ASN W 362 " --> pdb=" O VAL W 358 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE W 363 " --> pdb=" O VAL W 359 " (cutoff:3.500A) removed outlier: 4.027A 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: 3.561A pdb=" N ASN W 395 " --> pdb=" O ALA W 391 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N VAL W 397 " --> pdb=" O LEU W 393 " (cutoff:3.500A) Processing helix chain 'W' and resid 420 through 454 removed outlier: 4.402A pdb=" N LEU W 424 " --> pdb=" O ASP W 420 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N LEU W 425 " --> pdb=" O PRO W 421 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N THR W 443 " --> pdb=" O VAL W 439 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ALA W 447 " --> pdb=" O THR W 443 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS W 448 " --> pdb=" O HIS W 444 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU W 449 " --> pdb=" O LEU W 445 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.815A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 80 removed outlier: 4.892A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU X 70 " --> pdb=" O LEU X 66 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N LYS X 71 " --> pdb=" O GLY X 67 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 3.974A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N SER X 79 " --> pdb=" O PRO X 75 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N ILE X 80 " --> pdb=" O PHE X 76 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 100 removed outlier: 4.444A pdb=" N LEU X 95 " --> pdb=" O SER X 91 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 4.138A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.575A pdb=" N LEU X 129 " --> pdb=" O LEU X 125 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ARG X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N PHE X 138 " --> pdb=" O VAL X 134 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 158 removed outlier: 4.917A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N LEU X 149 " --> pdb=" O GLU X 145 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.981A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 200 removed outlier: 4.834A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ILE X 200 " --> pdb=" O THR X 196 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 222 removed outlier: 5.569A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLY X 215 " --> pdb=" O ASP X 211 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ILE X 217 " --> pdb=" O GLN X 213 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N HIS X 218 " --> pdb=" O SER X 214 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLU X 221 " --> pdb=" O ILE X 217 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.658A pdb=" N PHE X 232 " --> pdb=" O ALA X 228 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 3.602A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR X 253 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N MET X 254 " --> pdb=" O SER X 250 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.346A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 3.825A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 3.590A 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: 3.682A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N VAL X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 4.018A pdb=" N PHE X 302 " --> pdb=" O SER X 298 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA X 305 " --> pdb=" O ASP X 301 " (cutoff:3.500A) Processing helix chain 'X' and resid 316 through 341 removed outlier: 3.558A pdb=" N THR X 321 " --> pdb=" O PRO X 317 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N ALA X 324 " --> pdb=" O SER X 320 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N LYS X 325 " --> pdb=" O THR X 321 " (cutoff:3.500A) removed outlier: 3.668A 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 Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.299A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 393 through 418 removed outlier: 5.232A pdb=" N TYR X 397 " --> pdb=" O VAL X 393 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N GLU X 398 " --> pdb=" O ASP X 394 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ALA X 399 " --> pdb=" O LYS X 395 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) Processing helix chain 'Y' and resid 15 through 28 removed outlier: 4.421A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 45 removed outlier: 4.830A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 61 removed outlier: 3.920A pdb=" N LEU Y 61 " --> pdb=" O LEU Y 57 " (cutoff:3.500A) Processing helix chain 'Y' and resid 66 through 95 removed outlier: 3.672A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N GLU Y 89 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ASP Y 90 " --> pdb=" O GLU Y 86 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 115 removed outlier: 4.096A pdb=" N ALA Y 106 " --> pdb=" O ASP Y 102 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N GLU Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N TYR Y 110 " --> pdb=" O ALA Y 106 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 131 removed outlier: 3.997A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 3.862A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 169 removed outlier: 3.972A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 192 removed outlier: 4.514A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LEU Y 180 " --> pdb=" O ARG Y 176 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL Y 182 " --> pdb=" O ASN Y 178 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N TYR Y 183 " --> pdb=" O ARG Y 179 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 202 removed outlier: 3.746A pdb=" N GLU Y 199 " --> pdb=" O LYS Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 208 removed outlier: 6.409A pdb=" N THR Y 207 " --> pdb=" O ASP Y 203 " (cutoff:3.500A) removed outlier: 7.045A 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: 3.660A pdb=" N PHE Y 219 " --> pdb=" O ASP Y 215 " (cutoff:3.500A) removed outlier: 4.336A 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: 4.282A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU Y 250 " --> pdb=" O ILE Y 246 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) removed outlier: 3.960A 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: 4.076A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 285 removed outlier: 3.608A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VAL Y 277 " --> pdb=" O GLN Y 273 " (cutoff:3.500A) Processing helix chain 'Y' and resid 291 through 312 removed outlier: 4.086A pdb=" N ARG Y 297 " --> pdb=" O ARG Y 293 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLU Y 298 " --> pdb=" O TYR Y 294 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 322 removed outlier: 4.376A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ALA Y 320 " --> pdb=" O LEU Y 316 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 Processing helix chain 'Y' and resid 363 through 389 removed outlier: 3.526A pdb=" N GLU Y 368 " --> pdb=" O TRP Y 364 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N THR Y 369 " --> pdb=" O GLN Y 365 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 27 removed outlier: 4.001A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 Processing helix chain 'Z' and resid 104 through 117 removed outlier: 6.324A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N GLU Z 110 " --> pdb=" O ILE Z 106 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 3.849A 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: 4.275A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 214 removed outlier: 4.831A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N VAL Z 195 " --> pdb=" O ILE Z 191 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N HIS Z 196 " --> pdb=" O THR Z 192 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N LEU Z 198 " --> pdb=" O GLN Z 194 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS Z 199 " --> pdb=" O VAL Z 195 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LYS Z 204 " --> pdb=" O GLY Z 200 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE Z 208 " --> pdb=" O LYS Z 204 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG Z 209 " --> pdb=" O LEU Z 205 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU Z 213 " --> pdb=" O ARG Z 209 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LYS Z 214 " --> pdb=" O SER Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 224 through 237 removed outlier: 4.724A pdb=" N TYR Z 228 " --> pdb=" O HIS Z 224 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N GLN Z 229 " --> pdb=" O GLN Z 225 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU Z 230 " --> pdb=" O ILE Z 226 " (cutoff:3.500A) Processing helix chain 'Z' and resid 243 through 289 removed outlier: 3.996A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP Z 255 " --> pdb=" O LEU Z 251 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLN Z 256 " --> pdb=" O LYS Z 252 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP Z 284 " --> pdb=" O ILE Z 280 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS Z 287 " --> pdb=" O ARG Z 283 " (cutoff:3.500A) removed outlier: 4.672A 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 17 through 32 removed outlier: 4.257A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N TRP a 22 " --> pdb=" O GLN a 18 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N HIS a 23 " --> pdb=" O PRO a 19 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 34 through 47 removed outlier: 4.632A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N LEU a 39 " --> pdb=" O HIS a 35 " (cutoff:3.500A) removed outlier: 5.372A 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: 3.764A pdb=" N PHE a 44 " --> pdb=" O GLN a 40 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL a 45 " --> pdb=" O VAL a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 55 through 68 removed outlier: 5.362A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 removed outlier: 3.864A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.628A pdb=" N ALA a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU a 94 " --> pdb=" O PRO a 90 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 123 removed outlier: 4.130A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 139 removed outlier: 4.366A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 166 removed outlier: 4.226A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ARG a 154 " --> pdb=" O SER a 150 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 168 through 182 removed outlier: 6.897A pdb=" N TYR a 172 " --> pdb=" O ASN a 168 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N CYS a 182 " --> pdb=" O ARG a 178 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 Processing helix chain 'a' and resid 212 through 219 removed outlier: 6.134A pdb=" N LEU a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 228 removed outlier: 5.738A pdb=" N SER a 224 " --> pdb=" O PRO a 220 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASN a 227 " --> pdb=" O GLU a 223 " (cutoff:3.500A) removed outlier: 5.477A 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: 4.136A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASN a 241 " --> pdb=" O LEU a 237 " (cutoff:3.500A) Processing helix chain 'a' and resid 244 through 255 removed outlier: 4.250A pdb=" N PHE a 248 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N THR a 253 " --> pdb=" O GLN a 249 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N TRP a 255 " --> pdb=" O LEU a 251 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 285 removed outlier: 4.384A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 3.810A 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 Processing helix chain 'a' and resid 303 through 318 removed outlier: 4.024A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 369 removed outlier: 4.090A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LYS a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N TRP a 356 " --> pdb=" O ARG a 352 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR a 358 " --> pdb=" O GLU a 354 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU a 366 " --> pdb=" O SER a 362 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) Processing helix chain 'a' and resid 371 through 376 removed outlier: 3.856A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 371 through 376' Processing helix chain 'b' and resid 24 through 44 Processing helix chain 'b' and resid 67 through 78 removed outlier: 5.498A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N THR b 77 " --> pdb=" O SER b 73 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N VAL b 78 " --> pdb=" O LYS b 74 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 100 removed outlier: 3.688A pdb=" N GLY b 89 " --> pdb=" O THR b 85 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (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: 4.076A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'c' and resid 34 through 49 removed outlier: 6.248A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 3.906A pdb=" N LEU c 99 " --> pdb=" O MET c 95 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LYS c 100 " --> pdb=" O LEU c 96 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 138 removed outlier: 3.566A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE c 133 " --> pdb=" O THR c 129 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) Processing helix chain 'c' and resid 164 through 171 removed outlier: 3.780A pdb=" N MET c 168 " --> pdb=" O ASN c 164 " (cutoff:3.500A) Processing helix chain 'c' and resid 188 through 195 removed outlier: 3.939A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 221 removed outlier: 4.024A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 259 removed outlier: 4.510A pdb=" N CYS c 238 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 275 removed outlier: 5.161A pdb=" N ASN c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N VAL c 275 " --> pdb=" O ALA c 271 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 3.890A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP c 289 " --> pdb=" O GLU c 285 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL c 297 " --> pdb=" O THR c 293 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLN c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 33 removed outlier: 5.405A pdb=" N GLU d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) Processing helix chain 'd' and resid 48 through 66 removed outlier: 3.799A pdb=" N SER d 62 " --> pdb=" O GLY d 58 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILE d 63 " --> pdb=" O ALA d 59 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU d 64 " --> pdb=" O GLN d 60 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.609A pdb=" N GLU d 72 " --> pdb=" O ILE d 68 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 removed outlier: 4.318A pdb=" N LEU d 101 " --> pdb=" O GLN d 97 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 120 removed outlier: 4.167A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 3.836A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 4.620A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N GLY d 156 " --> pdb=" O PHE d 152 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 184 removed outlier: 3.566A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ILE d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG d 175 " --> pdb=" O LEU d 171 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N GLU d 183 " --> pdb=" O ALA d 179 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N LYS d 184 " --> pdb=" O GLY d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 197 removed outlier: 4.543A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N THR d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 213 removed outlier: 4.853A 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: 4.294A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLN d 252 " --> pdb=" O GLU d 248 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU d 254 " --> pdb=" O ALA d 250 " (cutoff:3.500A) Processing helix chain 'e' and resid 42 through 52 removed outlier: 3.648A pdb=" N ASP e 46 " --> pdb=" O ASN e 42 " (cutoff:3.500A) Processing helix chain 'e' and resid 61 through 70 removed outlier: 4.848A pdb=" N GLU e 68 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N THR e 69 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 23 removed outlier: 4.574A 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: 3.614A pdb=" N LYS f 31 " --> pdb=" O LYS f 27 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU f 42 " --> pdb=" O ASP f 38 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER f 46 " --> pdb=" O GLU f 42 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 59 removed outlier: 4.199A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.945A 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: 5.583A pdb=" N LYS f 66 " --> pdb=" O ARG f 62 " (cutoff:3.500A) Processing helix chain 'f' and resid 79 through 95 removed outlier: 4.315A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N MET f 89 " --> pdb=" O SER f 85 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N SER f 91 " --> pdb=" O THR f 87 " (cutoff:3.500A) removed outlier: 4.508A 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: 4.805A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR f 110 " --> pdb=" O LEU f 106 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 4.874A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA f 122 " --> pdb=" O ASN f 118 " (cutoff:3.500A) Processing helix chain 'f' and resid 130 through 149 removed outlier: 3.741A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 153 through 173 removed outlier: 3.718A pdb=" N TYR f 158 " --> pdb=" O TRP f 154 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N VAL f 159 " --> pdb=" O GLY f 155 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA f 167 " --> pdb=" O ALA f 163 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU f 173 " --> pdb=" O GLU f 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 176 through 191 removed outlier: 5.173A pdb=" N GLN f 180 " --> pdb=" O ALA f 176 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 3.784A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) Processing helix chain 'f' and resid 193 through 209 removed outlier: 4.529A pdb=" N ALA f 197 " --> pdb=" O PRO f 193 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ALA f 204 " --> pdb=" O ALA f 200 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 225 removed outlier: 4.821A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 3.608A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL f 240 " --> pdb=" O CYS f 236 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.318A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 261 removed outlier: 4.830A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.967A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N LEU f 270 " --> pdb=" O LEU f 266 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 282 through 294 removed outlier: 6.063A pdb=" N LYS f 286 " --> pdb=" O PHE f 282 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL f 290 " --> pdb=" O LYS f 286 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 311 through 322 removed outlier: 4.869A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N THR f 318 " --> pdb=" O TYR f 314 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 4.325A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLU f 336 " --> pdb=" O ALA f 332 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ASP f 338 " --> pdb=" O ALA f 334 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N ILE f 339 " --> pdb=" O ARG f 335 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 352 removed outlier: 3.721A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.371A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.998A pdb=" N TRP f 398 " --> pdb=" O ASP f 394 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N LYS f 401 " --> pdb=" O LYS f 397 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.724A pdb=" N ALA f 411 " --> pdb=" O MET f 407 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 434 removed outlier: 3.504A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASP f 430 " --> pdb=" O LEU f 426 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N TYR f 434 " --> pdb=" O ASP f 430 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 4.055A pdb=" N SER f 442 " --> pdb=" O ASP f 438 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASN f 452 " --> pdb=" O CYS f 448 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N SER f 453 " --> pdb=" O GLY f 449 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 4.083A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 3.553A pdb=" N GLY f 480 " --> pdb=" O THR f 476 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 507 removed outlier: 4.027A 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: 4.177A pdb=" N VAL f 517 " --> pdb=" O GLU f 513 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ALA f 519 " --> pdb=" O ALA f 515 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU f 520 " --> pdb=" O GLY f 516 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N MET f 524 " --> pdb=" O LEU f 520 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.083A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 552 through 567 removed outlier: 3.745A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.226A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.587A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU f 581 " --> pdb=" O LEU f 577 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL f 582 " --> pdb=" O ALA f 578 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.533A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 614 removed outlier: 4.028A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 639 removed outlier: 3.952A pdb=" N ASP f 636 " --> pdb=" O LYS f 632 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N LYS f 637 " --> pdb=" O GLU f 633 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) Processing helix chain 'f' and resid 647 through 656 Processing helix chain 'f' and resid 664 through 669 removed outlier: 5.071A pdb=" N ALA f 668 " --> pdb=" O GLU f 664 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 679 removed outlier: 3.763A pdb=" N GLY f 676 " --> pdb=" O LEU f 672 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N LEU f 679 " --> pdb=" O PHE f 675 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 697 removed outlier: 4.620A pdb=" N ALA f 689 " --> pdb=" O THR f 685 " (cutoff:3.500A) Proline residue: f 691 - end of helix removed outlier: 4.897A pdb=" N LEU f 696 " --> pdb=" O LEU f 692 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ILE f 697 " --> pdb=" O ALA f 693 " (cutoff:3.500A) Processing helix chain 'f' and resid 702 through 714 removed outlier: 4.665A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N SER f 711 " --> pdb=" O LEU f 707 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LYS f 712 " --> pdb=" O ASP f 708 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 3.694A pdb=" N MET f 729 " --> pdb=" O SER f 725 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 755 removed outlier: 4.361A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) Processing helix chain 'f' and resid 773 through 786 removed outlier: 5.170A pdb=" N THR f 777 " --> pdb=" O LYS f 773 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N LEU f 778 " --> pdb=" O GLY f 774 " (cutoff:3.500A) Proline residue: f 780 - end of helix removed outlier: 5.314A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 795 through 801 removed outlier: 4.346A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'f' and resid 657 through 663 removed outlier: 4.159A pdb=" N MET f 662 " --> pdb=" O ILE f 657 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N GLY f 663 " --> pdb=" O ALA f 658 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 657 through 663' Processing helix chain 'A' and resid 41 through 64 removed outlier: 3.526A pdb=" N LYS A 46 " --> pdb=" O SER A 42 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LYS A 57 " --> pdb=" O GLN A 53 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE A 59 " --> pdb=" O LEU A 55 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLY A 64 " --> pdb=" O ASN A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 79 removed outlier: 4.898A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 74 through 79' Processing helix chain 'A' and resid 83 through 89 removed outlier: 3.982A pdb=" N LEU A 87 " --> pdb=" O ASP A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 130 through 135 removed outlier: 4.959A pdb=" N ILE A 134 " --> pdb=" O ALA A 130 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N GLU A 135 " --> pdb=" O PRO A 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 130 through 135' Processing helix chain 'A' and resid 158 through 166 removed outlier: 4.002A pdb=" N THR A 162 " --> pdb=" O ASP A 158 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N VAL A 166 " --> pdb=" O THR A 162 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 3.788A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.393A 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: 4.002A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) removed outlier: 4.147A 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: 4.699A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.640A pdb=" N ALA A 228 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 246 removed outlier: 4.262A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.428A 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: 3.669A pdb=" N ARG A 255 " --> pdb=" O GLY A 251 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET A 256 " --> pdb=" O GLU A 252 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.322A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 307 removed outlier: 3.559A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 347 through 360 removed outlier: 6.193A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG A 360 " --> pdb=" O LYS A 356 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.650A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.908A pdb=" N MET A 394 " --> pdb=" O THR A 390 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 removed outlier: 3.567A pdb=" N ASN A 414 " --> pdb=" O LEU A 410 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LYS A 415 " --> pdb=" O GLU A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 425 through 430 removed outlier: 4.566A pdb=" N TYR A 429 " --> pdb=" O ALA A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 423 removed outlier: 3.825A pdb=" N ALA A 421 " --> pdb=" O LYS A 418 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N LYS A 422 " --> pdb=" O SER A 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 85 removed outlier: 3.918A pdb=" N LEU B 62 " --> pdb=" O CYS B 58 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ASN B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N GLN B 82 " --> pdb=" O PHE B 78 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 5.321A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 175 removed outlier: 4.200A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 4.154A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLY B 188 " --> pdb=" O TYR B 184 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 183 through 188' Processing helix chain 'B' and resid 190 through 201 removed outlier: 5.785A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 5.357A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.543A pdb=" N ALA B 236 " --> pdb=" O LYS B 232 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 4.040A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 4.885A 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: 3.766A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 293 removed outlier: 4.823A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LYS B 293 " --> pdb=" O ALA B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 318 removed outlier: 3.630A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.767A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 357 through 370 Processing helix chain 'B' and resid 379 through 387 removed outlier: 3.593A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N MET B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 5.228A 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: 3.743A pdb=" N LYS B 396 " --> pdb=" O GLY B 392 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 427 removed outlier: 3.756A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU B 424 " --> pdb=" O LYS B 420 " (cutoff:3.500A) Processing helix chain 'C' and resid 22 through 27 removed outlier: 5.015A pdb=" N SER C 26 " --> pdb=" O GLN C 22 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N LYS C 27 " --> pdb=" O TYR C 23 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 22 through 27' Processing helix chain 'C' and resid 29 through 65 removed outlier: 4.403A pdb=" N LEU C 33 " --> pdb=" O GLU C 29 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE C 34 " --> pdb=" O GLU C 30 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N LEU C 52 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLU C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 4.740A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 142 Processing helix chain 'C' and resid 154 through 171 removed outlier: 3.713A pdb=" N GLU C 163 " --> pdb=" O LYS C 159 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 4.743A 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: 3.842A pdb=" N GLU C 176 " --> pdb=" O PRO C 172 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.572A pdb=" N ALA C 204 " --> pdb=" O ALA C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 225 removed outlier: 3.946A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) Processing helix chain 'C' and resid 232 through 242 removed outlier: 4.590A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 283 removed outlier: 3.687A pdb=" N GLN C 279 " --> pdb=" O GLU C 275 " (cutoff:3.500A) removed outlier: 5.557A 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: 3.746A pdb=" N LEU C 326 " --> pdb=" O GLU C 322 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASP C 327 " --> pdb=" O GLU C 323 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ILE C 328 " --> pdb=" O ALA C 324 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ARG C 334 " --> pdb=" O LYS C 330 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.946A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 355 through 374 removed outlier: 3.758A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU C 365 " --> pdb=" O GLY C 361 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N GLY C 367 " --> pdb=" O CYS C 363 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N MET C 368 " --> pdb=" O THR C 364 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N TYR C 369 " --> pdb=" O GLU C 365 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA C 370 " --> pdb=" O ALA C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 397 removed outlier: 3.928A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS C 389 " --> pdb=" O MET C 385 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN C 392 " --> pdb=" O ALA C 388 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N LYS C 397 " --> pdb=" O LYS C 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 4.376A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS D 45 " --> pdb=" O TYR D 41 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N LEU D 47 " --> pdb=" O ARG D 43 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLU D 50 " --> pdb=" O LYS D 46 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLU D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N GLU D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N HIS D 74 " --> pdb=" O LYS D 70 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 4.595A pdb=" N LEU D 124 " --> pdb=" O ASP D 120 " (cutoff:3.500A) removed outlier: 4.761A 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: 3.997A pdb=" N ILE D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 5.111A 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: 3.535A pdb=" N GLN D 175 " --> pdb=" O ASP D 171 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU D 182 " --> pdb=" O ARG D 178 " (cutoff:3.500A) removed outlier: 4.714A 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: 3.770A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 239 through 257 removed outlier: 4.509A pdb=" N GLY D 243 " --> pdb=" O TYR D 239 " (cutoff:3.500A) Proline residue: D 244 - end of helix removed outlier: 4.138A pdb=" N VAL D 250 " --> pdb=" O MET D 246 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N PHE D 251 " --> pdb=" O VAL D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.425A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.194A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU D 292 " --> pdb=" O ILE D 288 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.698A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) Processing helix chain 'D' and resid 338 through 353 removed outlier: 3.851A pdb=" N ARG D 342 " --> pdb=" O ARG D 338 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.539A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 366 removed outlier: 5.009A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 390 removed outlier: 4.547A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER D 377 " --> pdb=" O ALA D 373 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 3.600A pdb=" N LYS D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 83 removed outlier: 3.844A pdb=" N ARG D 81 " --> pdb=" O GLU D 78 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 237 removed outlier: 5.085A pdb=" N PHE D 235 " --> pdb=" O GLY D 232 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N VAL D 236 " --> pdb=" O SER D 233 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N GLN D 237 " --> pdb=" O GLU D 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 16 through 50 removed outlier: 4.498A pdb=" N LYS E 20 " --> pdb=" O LEU E 16 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU E 28 " --> pdb=" O GLY E 24 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN E 32 " --> pdb=" O GLU E 28 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LEU E 33 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU E 36 " --> pdb=" O GLN E 32 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP E 46 " --> pdb=" O LYS E 42 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N LYS E 48 " --> pdb=" O GLU E 44 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LEU E 50 " --> pdb=" O ASP E 46 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 3.902A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 6.124A 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: 3.529A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 3.557A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 5.059A 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: 4.160A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU E 151 " --> pdb=" O GLU E 147 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 156 through 163 removed outlier: 3.602A pdb=" N VAL E 162 " --> pdb=" O LEU E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.548A pdb=" N SER E 189 " --> pdb=" O ARG E 185 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 6.916A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 6.069A 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: 3.939A pdb=" N ILE E 215 " --> pdb=" O SER E 211 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE E 219 " --> pdb=" O ILE E 215 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 234 through 239 removed outlier: 4.679A pdb=" N ILE E 238 " --> pdb=" O GLU E 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 266 removed outlier: 4.454A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) removed outlier: 3.572A 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: 3.633A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 336 removed outlier: 4.032A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 4.488A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ARG E 356 " --> pdb=" O MET E 352 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 380 removed outlier: 4.517A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ASP E 376 " --> pdb=" O ARG E 372 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) Processing helix chain 'F' and resid 46 through 84 removed outlier: 3.613A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N ILE F 73 " --> pdb=" O MET F 69 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N LYS F 74 " --> pdb=" O LYS F 70 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N GLU F 75 " --> pdb=" O ASP F 71 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU F 78 " --> pdb=" O LYS F 74 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.228A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 5.320A 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: 3.813A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.259A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 4.945A 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: 3.548A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE F 202 " --> pdb=" O LEU F 198 " (cutoff:3.500A) removed outlier: 3.715A 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: 3.703A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 244 removed outlier: 5.133A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 4.714A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 318 removed outlier: 5.627A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 4.057A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) removed outlier: 3.754A 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: 6.109A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N MET F 366 " --> pdb=" O ARG F 362 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 4.475A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.503A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA F 407 " --> pdb=" O ALA F 403 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N LEU F 408 " --> pdb=" O GLY F 404 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.634A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU F 425 " --> pdb=" O MET F 421 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.313A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 4.508A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 5.568A 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: 3.817A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 129 removed outlier: 3.704A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N ALA G 129 " --> pdb=" O TYR G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 3.541A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.975A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 4.518A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 36 removed outlier: 4.313A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA g 31 " --> pdb=" O TYR g 27 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 4.507A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 5.568A 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: 3.816A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 129 removed outlier: 3.705A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N ALA g 129 " --> pdb=" O TYR g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 3.542A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 3.974A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 4.518A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.516A pdb=" N ALA H 27 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.342A pdb=" N VAL H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N HIS H 63 " --> pdb=" O GLU H 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 58 through 63' Processing helix chain 'H' and resid 80 through 102 removed outlier: 3.917A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.563A pdb=" N ARG H 113 " --> pdb=" O GLN H 109 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLN H 123 " --> pdb=" O GLN H 119 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N SER H 124 " --> pdb=" O GLU H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 removed outlier: 3.766A pdb=" N THR H 172 " --> pdb=" O VAL H 168 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 199 removed outlier: 3.563A pdb=" N GLU H 197 " --> pdb=" O LEU H 193 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 222 through 233 removed outlier: 4.728A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.517A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 58 through 63 removed outlier: 4.342A pdb=" N VAL h 62 " --> pdb=" O ASP h 58 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N HIS h 63 " --> pdb=" O GLU h 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 58 through 63' Processing helix chain 'h' and resid 80 through 102 removed outlier: 3.918A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.564A pdb=" N ARG h 113 " --> pdb=" O GLN h 109 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N GLN h 123 " --> pdb=" O GLN h 119 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER h 124 " --> pdb=" O GLU h 120 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 removed outlier: 3.766A pdb=" N THR h 172 " --> pdb=" O VAL h 168 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.563A pdb=" N GLU h 197 " --> pdb=" O LEU h 193 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 222 through 233 removed outlier: 4.728A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 7 removed outlier: 4.044A pdb=" N ASP I 6 " --> pdb=" O SER I 2 " (cutoff:3.500A) removed outlier: 5.973A 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: 4.036A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 4.096A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.995A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.720A pdb=" N MET I 174 " --> pdb=" O ALA I 170 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN I 177 " --> pdb=" O SER I 173 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.199A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.767A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.493A 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: 3.730A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLU I 243 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 7 removed outlier: 4.043A pdb=" N ASP i 6 " --> pdb=" O SER i 2 " (cutoff:3.500A) removed outlier: 5.973A 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: 4.035A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 4.097A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE i 93 " --> pdb=" O GLU i 89 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.995A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 179 removed outlier: 3.720A pdb=" N MET i 174 " --> pdb=" O ALA i 170 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLN i 177 " --> pdb=" O SER i 173 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.199A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.766A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.494A 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: 3.873A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU i 236 " --> pdb=" O GLU i 232 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLU i 243 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 3.729A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 4.105A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 3.555A pdb=" N ARG J 117 " --> pdb=" O SER J 113 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 4.735A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 183 removed outlier: 4.411A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 177 through 183' Processing helix chain 'J' and resid 184 through 199 removed outlier: 3.562A pdb=" N GLU J 197 " --> pdb=" O LYS J 193 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.184A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 3.729A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.371A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 4.106A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.555A pdb=" N ARG j 117 " --> pdb=" O SER j 113 " (cutoff:3.500A) removed outlier: 5.912A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 4.735A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 183 removed outlier: 4.411A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLU j 182 " --> pdb=" O ASP j 178 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 177 through 183' Processing helix chain 'j' and resid 184 through 199 removed outlier: 3.973A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 240 removed outlier: 4.184A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 33 removed outlier: 5.590A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 103 removed outlier: 3.912A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 122 removed outlier: 3.830A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 4.103A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.607A pdb=" N LYS K 196 " --> pdb=" O LYS K 192 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.619A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.121A 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 234 through 241 removed outlier: 3.819A pdb=" N ILE K 238 " --> pdb=" O LEU K 234 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 33 removed outlier: 5.590A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 103 removed outlier: 3.911A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 122 removed outlier: 3.830A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 4.102A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 3.607A pdb=" N LYS k 196 " --> pdb=" O LYS k 192 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.617A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.121A 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 234 through 241 removed outlier: 3.819A pdb=" N ILE k 238 " --> pdb=" O LEU k 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 33 removed outlier: 4.203A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N SER L 33 " --> pdb=" O VAL L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 100 removed outlier: 3.627A pdb=" N PHE L 87 " --> pdb=" O LEU L 83 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 123 removed outlier: 4.158A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix removed outlier: 3.777A pdb=" N ARG L 122 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N TYR L 123 " --> pdb=" O PRO L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 164 through 180 removed outlier: 4.983A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 5.375A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 184 through 199 removed outlier: 4.395A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Processing helix chain 'L' and resid 226 through 233 removed outlier: 6.614A pdb=" N SER L 230 " --> pdb=" O ASP L 226 " (cutoff:3.500A) Proline residue: L 231 - end of helix No H-bonds generated for 'chain 'L' and resid 226 through 233' Processing helix chain 'l' and resid 19 through 33 removed outlier: 4.205A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 5.807A pdb=" N SER l 33 " --> pdb=" O VAL l 29 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 100 removed outlier: 3.626A pdb=" N PHE l 87 " --> pdb=" O LEU l 83 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 123 removed outlier: 4.158A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix removed outlier: 3.777A pdb=" N ARG l 122 " --> pdb=" O ILE l 118 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N TYR l 123 " --> pdb=" O PRO l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 180 removed outlier: 4.982A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 184 through 199 removed outlier: 4.395A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Processing helix chain 'l' and resid 226 through 233 removed outlier: 5.388A 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: 3.709A pdb=" N GLU M 24 " --> pdb=" O VAL M 20 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 3.609A pdb=" N SER M 96 " --> pdb=" O ARG M 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 124 removed outlier: 3.671A pdb=" N ASP M 113 " --> pdb=" O LYS M 109 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 180 removed outlier: 5.225A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.330A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 201 removed outlier: 5.416A pdb=" N VAL M 190 " --> pdb=" O CYS M 186 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE M 197 " --> pdb=" O VAL M 193 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 240 removed outlier: 3.602A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N LYS M 240 " --> pdb=" O GLU M 236 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.708A pdb=" N GLU m 24 " --> pdb=" O VAL m 20 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 3.610A pdb=" N SER m 96 " --> pdb=" O ARG m 92 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 124 removed outlier: 3.671A pdb=" N ASP m 113 " --> pdb=" O LYS m 109 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 180 removed outlier: 5.224A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 186 through 201 removed outlier: 5.415A pdb=" N VAL m 190 " --> pdb=" O CYS m 186 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE m 197 " --> pdb=" O VAL m 193 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 240 removed outlier: 3.602A pdb=" N ARG m 232 " --> pdb=" O PRO m 228 " (cutoff:3.500A) removed outlier: 4.526A 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: 4.681A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.802A 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: 4.681A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.802A 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 removed outlier: 3.715A pdb=" N LEU O 58 " --> pdb=" O MET O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.714A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.900A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.728A pdb=" N GLY O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 removed outlier: 3.715A pdb=" N LEU o 58 " --> pdb=" O MET o 54 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.714A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.900A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.728A pdb=" N GLY o 162 " --> pdb=" O ALA o 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 3.524A pdb=" N TYR P 6 " --> pdb=" O SER P 2 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.863A 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: 3.752A pdb=" N ALA P 64 " --> pdb=" O VAL P 60 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.560A pdb=" N SER P 89 " --> pdb=" O TYR P 85 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 3.890A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.740A pdb=" N ASN P 173 " --> pdb=" O GLN P 169 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA P 174 " --> pdb=" O ALA P 170 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ASP P 176 " --> pdb=" O LEU P 172 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 3.524A pdb=" N TYR p 6 " --> pdb=" O SER p 2 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.862A 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: 3.752A pdb=" N ALA p 64 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.560A pdb=" N SER p 89 " --> pdb=" O TYR p 85 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 3.889A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.741A pdb=" N ASN p 173 " --> pdb=" O GLN p 169 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA p 174 " --> pdb=" O ALA p 170 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ASP p 176 " --> pdb=" O LEU p 172 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 72 removed outlier: 4.526A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLN Q 55 " --> pdb=" O GLY Q 51 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.785A pdb=" N ARG Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN Q 87 " --> pdb=" O PHE Q 83 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.559A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU Q 143 " --> pdb=" O THR Q 139 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.660A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 50 through 72 removed outlier: 4.527A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLN q 55 " --> pdb=" O GLY q 51 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 3.785A pdb=" N ARG q 85 " --> pdb=" O ALA q 81 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN q 87 " --> pdb=" O PHE q 83 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.558A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU q 143 " --> pdb=" O THR q 139 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.660A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.645A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 4.146A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.571A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.048A 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 removed outlier: 3.634A pdb=" N GLU R 197 " --> pdb=" O ALA R 193 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.645A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 4.147A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.572A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.049A 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 removed outlier: 3.633A pdb=" N GLU r 197 " --> pdb=" O ALA r 193 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 80 removed outlier: 3.897A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.810A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.392A 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: 3.868A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 80 removed outlier: 3.897A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.809A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.391A 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: 3.867A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 4.302A pdb=" N GLU T 74 " --> pdb=" O MET T 70 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU T 76 " --> pdb=" O ILE T 72 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.519A pdb=" N ARG T 99 " --> pdb=" O ALA T 95 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 158 removed outlier: 4.141A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.746A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) Proline residue: T 158 - end of helix Processing helix chain 'T' and resid 161 through 180 removed outlier: 3.505A pdb=" N ASP T 180 " --> pdb=" O LEU T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.904A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.242A 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: 4.302A pdb=" N GLU t 74 " --> pdb=" O MET t 70 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU t 76 " --> pdb=" O ILE t 72 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.519A pdb=" N ARG t 99 " --> pdb=" O ALA t 95 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 158 removed outlier: 4.142A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.745A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) Proline residue: t 158 - end of helix Processing helix chain 't' and resid 161 through 180 removed outlier: 3.504A pdb=" N ASP t 180 " --> pdb=" O LEU t 176 " (cutoff:3.500A) Processing helix chain 't' and resid 209 through 215 removed outlier: 4.904A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.242A 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 801 through 804 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'U' and resid 899 through 902 removed outlier: 6.191A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'W' and resid 404 through 408 removed outlier: 3.783A pdb=" N ASN W 414 " --> pdb=" O LYS W 405 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP W 407 " --> pdb=" O ILE W 412 " (cutoff:3.500A) removed outlier: 4.924A 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 348 removed outlier: 3.867A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'Z' and resid 46 through 50 removed outlier: 4.253A pdb=" N LYS Z 8 " --> pdb=" O LYS Z 46 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N HIS Z 145 " --> pdb=" O PRO Z 150 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU Z 143 " --> pdb=" O SER Z 152 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N ALA Z 137 " --> pdb=" O VAL Z 158 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N SER Z 160 " --> pdb=" O THR Z 135 " (cutoff:3.500A) removed outlier: 7.632A pdb=" N THR Z 135 " --> pdb=" O SER Z 160 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP Z 125 " --> pdb=" O PRO Z 134 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N VAL Z 120 " --> pdb=" O VAL Z 92 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE Z 124 " --> pdb=" O HIS Z 96 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE Z 91 " --> pdb=" O GLY Z 41 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLY Z 41 " --> pdb=" O ILE Z 91 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'a' and resid 321 through 326 removed outlier: 6.378A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'b' and resid 5 through 10 removed outlier: 3.966A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'b' and resid 107 through 114 removed outlier: 3.691A pdb=" N ILE b 109 " --> pdb=" O ASN b 137 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL b 173 " --> pdb=" O ASN b 142 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 66 through 69 removed outlier: 4.243A pdb=" N VAL c 67 " --> pdb=" O GLN c 30 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'c' and resid 110 through 114 Processing sheet with id= 12, first strand: chain 'f' and resid 825 through 829 removed outlier: 3.611A pdb=" N THR f 863 " --> pdb=" O GLN f 826 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR f 861 " --> pdb=" O ARG f 828 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 96 through 100 removed outlier: 3.602A pdb=" N VAL A 140 " --> pdb=" O THR A 99 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N GLY A 141 " --> pdb=" O HIS A 150 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N GLN A 148 " --> pdb=" O ASP A 143 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 111 through 114 removed outlier: 4.105A pdb=" N PHE A 121 " --> pdb=" O ILE A 113 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'A' and resid 211 through 216 removed outlier: 3.584A pdb=" N PHE A 215 " --> pdb=" O ILE A 341 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'A' and resid 236 through 240 Processing sheet with id= 17, first strand: chain 'B' and resid 107 through 113 removed outlier: 4.231A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'B' and resid 114 through 117 No H-bonds generated for sheet with id= 18 Processing sheet with id= 19, first strand: chain 'B' and resid 245 through 250 removed outlier: 3.751A 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: 7.006A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL C 114 " --> pdb=" O GLY C 74 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ARG C 113 " --> pdb=" O LEU C 127 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU C 127 " --> pdb=" O ARG C 113 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS C 125 " --> pdb=" O ALA C 115 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'C' and resid 209 through 214 removed outlier: 4.886A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS C 290 " --> pdb=" O SER C 244 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N ASN C 296 " --> pdb=" O GLU C 250 " (cutoff:3.500A) removed outlier: 3.730A 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 92 removed outlier: 3.522A pdb=" N VAL D 130 " --> pdb=" O GLY D 90 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 100 through 105 removed outlier: 3.998A 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: 4.607A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASP D 265 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL D 307 " --> pdb=" O ARG D 200 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 4.037A 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 81 removed outlier: 7.342A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ILE E 56 " --> pdb=" O LEU E 100 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 4.009A 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: 5.576A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N LYS E 168 " --> pdb=" O VAL E 273 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.919A 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: 3.713A pdb=" N CYS F 121 " --> pdb=" O LEU F 97 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 3.987A 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: 3.718A pdb=" N ASP F 286 " --> pdb=" O LEU F 251 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 3.930A 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 removed outlier: 3.756A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.242A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.781A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.257A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.241A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.782A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.257A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.459A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY H 73 " --> pdb=" O CYS H 137 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.604A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU H 209 " --> pdb=" O THR H 48 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ASN H 207 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.459A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLY h 73 " --> pdb=" O CYS h 137 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER h 133 " --> pdb=" O SER h 77 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.604A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU h 209 " --> pdb=" O THR h 48 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ASN h 207 " --> pdb=" O LYS h 50 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'I' and resid 33 through 38 removed outlier: 4.400A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.410A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY I 138 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'i' and resid 33 through 38 removed outlier: 4.401A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.410A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLY i 138 " --> pdb=" O GLN i 146 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ASN i 155 " --> pdb=" O ASP i 151 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.531A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'J' and resid 158 through 162 removed outlier: 4.532A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL J 42 " --> pdb=" O VAL J 35 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'j' and resid 62 through 65 removed outlier: 6.531A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'j' and resid 158 through 162 removed outlier: 4.532A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL j 42 " --> pdb=" O VAL j 35 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'K' and resid 67 through 70 removed outlier: 6.389A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N HIS K 73 " --> pdb=" O VAL K 146 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ALA K 140 " --> pdb=" O SER K 79 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LEU K 153 " --> pdb=" O CYS K 165 " (cutoff:3.500A) removed outlier: 4.732A 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: 3.633A pdb=" N THR K 42 " --> pdb=" O GLY K 45 " (cutoff:3.500A) removed outlier: 4.863A 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: 6.390A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N HIS k 73 " --> pdb=" O VAL k 146 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA k 140 " --> pdb=" O SER k 79 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N LEU k 153 " --> pdb=" O CYS k 165 " (cutoff:3.500A) removed outlier: 4.732A 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: 3.632A pdb=" N THR k 42 " --> pdb=" O GLY k 45 " (cutoff:3.500A) removed outlier: 4.863A 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: 6.459A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N CYS L 148 " --> pdb=" O ASN L 152 " (cutoff:3.500A) removed outlier: 4.462A 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: 5.086A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU L 49 " --> pdb=" O ALA L 34 " (cutoff:3.500A) removed outlier: 5.893A 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: 6.458A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N CYS l 148 " --> pdb=" O ASN l 152 " (cutoff:3.500A) removed outlier: 4.463A 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: 5.086A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU l 49 " --> pdb=" O ALA l 34 " (cutoff:3.500A) removed outlier: 5.893A 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: 3.747A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY M 138 " --> pdb=" O GLY M 74 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER M 139 " --> pdb=" O GLN M 147 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LEU M 148 " --> pdb=" O TYR M 160 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET M 150 " --> pdb=" O TYR M 158 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TYR M 158 " --> pdb=" O MET M 150 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N VAL M 156 " --> pdb=" O ASP M 152 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'M' and resid 162 through 166 removed outlier: 5.065A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLU M 50 " --> pdb=" O THR M 35 " (cutoff:3.500A) removed outlier: 4.821A 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: 3.747A pdb=" N MET m 75 " --> pdb=" O PHE m 67 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY m 138 " --> pdb=" O GLY m 74 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER m 139 " --> pdb=" O GLN m 147 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LEU m 148 " --> pdb=" O TYR m 160 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N MET m 150 " --> pdb=" O TYR m 158 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR m 158 " --> pdb=" O MET m 150 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N VAL m 156 " --> pdb=" O ASP m 152 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'm' and resid 162 through 166 removed outlier: 5.066A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLU m 50 " --> pdb=" O THR m 35 " (cutoff:3.500A) removed outlier: 4.821A 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: 6.785A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.316A 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: 6.592A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.602A 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: 6.785A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.316A 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: 6.592A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.602A 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: 6.435A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 6.009A 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: 6.488A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ASN O 172 " --> pdb=" O THR O 18 " (cutoff:3.500A) removed outlier: 4.170A 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: 6.435A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 6.009A 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: 6.489A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N ASN o 172 " --> pdb=" O THR o 18 " (cutoff:3.500A) removed outlier: 4.170A 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: 4.536A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.831A 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: 6.686A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP P 25 " --> pdb=" O ALA P 10 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL P 20 " --> pdb=" O ILE P 190 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.701A 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: 4.536A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.831A 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: 6.686A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP p 25 " --> pdb=" O ALA p 10 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL p 20 " --> pdb=" O ILE p 190 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'Q' and resid 41 through 48 removed outlier: 5.698A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.958A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N HIS Q 132 " --> pdb=" O LEU Q 4 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N VAL Q 180 " --> pdb=" O LEU Q 191 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'q' and resid 41 through 48 removed outlier: 5.698A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.822A 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: 3.958A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N HIS q 132 " --> pdb=" O LEU q 4 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) removed outlier: 5.297A 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: 6.179A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.472A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA R 16 " --> pdb=" O ASN R 175 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.652A 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: 6.181A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.473A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA r 16 " --> pdb=" O ASN r 175 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.652A 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: 7.406A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASN S 108 " --> pdb=" O PHE S 124 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.950A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ASP S 26 " --> pdb=" O THR S 11 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) removed outlier: 3.794A 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: 7.406A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASN s 108 " --> pdb=" O PHE s 124 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 's' and resid 135 through 139 removed outlier: 5.949A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP s 26 " --> pdb=" O THR s 11 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) removed outlier: 3.795A 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: 3.554A pdb=" N VAL T 45 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR T 109 " --> pdb=" O SER T 54 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR T 132 " --> pdb=" O TYR T 124 " (cutoff:3.500A) removed outlier: 4.370A 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: 4.315A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 8.147A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.379A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 't' and resid 42 through 45 removed outlier: 3.554A pdb=" N VAL t 45 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.405A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR t 109 " --> pdb=" O SER t 54 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR t 132 " --> pdb=" O TYR t 124 " (cutoff:3.500A) removed outlier: 4.371A 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: 4.315A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 8.147A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.379A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) 4916 hydrogen bonds defined for protein. 14664 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: 47.58 Time building geometry restraints manager: 34.85 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 17767 1.31 - 1.44: 26242 1.44 - 1.57: 60482 1.57 - 1.69: 29 1.69 - 1.82: 1001 Bond restraints: 105521 Sorted by residual: bond pdb=" C4 ATP E 401 " pdb=" C5 ATP E 401 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 6.00e+01 bond pdb=" C4 ATP A 501 " pdb=" C5 ATP A 501 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 5.94e+01 bond pdb=" C4 ATP D 501 " pdb=" C5 ATP D 501 " ideal model delta sigma weight residual 1.388 1.463 -0.075 1.00e-02 1.00e+04 5.66e+01 bond pdb=" C4 ATP B 501 " pdb=" C5 ATP B 501 " ideal model delta sigma weight residual 1.388 1.463 -0.075 1.00e-02 1.00e+04 5.59e+01 bond pdb=" C5 ATP A 501 " pdb=" C6 ATP A 501 " ideal model delta sigma weight residual 1.409 1.477 -0.068 1.00e-02 1.00e+04 4.60e+01 ... (remaining 105516 not shown) Histogram of bond angle deviations from ideal: 96.91 - 104.83: 1799 104.83 - 112.75: 55173 112.75 - 120.67: 50017 120.67 - 128.59: 35186 128.59 - 136.51: 582 Bond angle restraints: 142757 Sorted by residual: angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 118.24 21.63 1.00e+00 1.00e+00 4.68e+02 angle pdb=" PA ATP B 501 " pdb=" O3A ATP B 501 " pdb=" PB ATP B 501 " ideal model delta sigma weight residual 136.83 115.43 21.40 1.00e+00 1.00e+00 4.58e+02 angle pdb=" PA ATP E 401 " pdb=" O3A ATP E 401 " pdb=" PB ATP E 401 " ideal model delta sigma weight residual 136.83 116.39 20.44 1.00e+00 1.00e+00 4.18e+02 angle pdb=" PA ATP D 501 " pdb=" O3A ATP D 501 " pdb=" PB ATP D 501 " ideal model delta sigma weight residual 136.83 116.63 20.20 1.00e+00 1.00e+00 4.08e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 120.21 19.66 1.00e+00 1.00e+00 3.87e+02 ... (remaining 142752 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 28.53: 62560 28.53 - 57.06: 1577 57.06 - 85.59: 140 85.59 - 114.12: 5 114.12 - 142.65: 2 Dihedral angle restraints: 64284 sinusoidal: 25528 harmonic: 38756 Sorted by residual: dihedral pdb=" C5' ADP F 501 " pdb=" O5' ADP F 501 " pdb=" PA ADP F 501 " pdb=" O2A ADP F 501 " ideal model delta sinusoidal sigma weight residual -60.00 82.66 -142.65 1 2.00e+01 2.50e-03 4.31e+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 78.89 -138.89 1 2.00e+01 2.50e-03 4.21e+01 dihedral pdb=" CA GLN V 81 " pdb=" C GLN V 81 " pdb=" N LEU V 82 " pdb=" CA LEU V 82 " ideal model delta harmonic sigma weight residual 180.00 150.16 29.84 0 5.00e+00 4.00e-02 3.56e+01 ... (remaining 64281 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.094: 14635 0.094 - 0.187: 1477 0.187 - 0.281: 103 0.281 - 0.374: 26 0.374 - 0.468: 5 Chirality restraints: 16246 Sorted by residual: chirality pdb=" CA ASN f 475 " pdb=" N ASN f 475 " pdb=" C ASN f 475 " pdb=" CB ASN f 475 " both_signs ideal model delta sigma weight residual False 2.51 2.04 0.47 2.00e-01 2.50e+01 5.47e+00 chirality pdb=" CA LEU e 56 " pdb=" N LEU e 56 " pdb=" C LEU e 56 " pdb=" CB LEU e 56 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.26e+00 chirality pdb=" CA LEU f 874 " pdb=" N LEU f 874 " pdb=" C LEU f 874 " pdb=" CB LEU f 874 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 4.07e+00 ... (remaining 16243 not shown) Planarity restraints: 18462 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE V 276 " 0.066 5.00e-02 4.00e+02 1.01e-01 1.63e+01 pdb=" N PRO V 277 " -0.174 5.00e-02 4.00e+02 pdb=" CA PRO V 277 " 0.054 5.00e-02 4.00e+02 pdb=" CD PRO V 277 " 0.054 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR V 157 " 0.064 5.00e-02 4.00e+02 9.73e-02 1.51e+01 pdb=" N PRO V 158 " -0.168 5.00e-02 4.00e+02 pdb=" CA PRO V 158 " 0.050 5.00e-02 4.00e+02 pdb=" CD PRO V 158 " 0.054 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LEU Z 242 " -0.017 2.00e-02 2.50e+03 3.48e-02 1.21e+01 pdb=" C LEU Z 242 " 0.060 2.00e-02 2.50e+03 pdb=" O LEU Z 242 " -0.023 2.00e-02 2.50e+03 pdb=" N GLN Z 243 " -0.020 2.00e-02 2.50e+03 ... (remaining 18459 not shown) Histogram of nonbonded interaction distances: 1.16 - 1.91: 15 1.91 - 2.65: 2305 2.65 - 3.40: 146049 3.40 - 4.15: 248126 4.15 - 4.90: 437271 Nonbonded interactions: 833766 Sorted by model distance: nonbonded pdb=" NH2 ARG M 40 " pdb=" O ALA M 146 " model vdw 1.158 2.520 nonbonded pdb=" OD2 ASP A 307 " pdb=" NH2 ARG A 336 " model vdw 1.307 2.520 nonbonded pdb=" OD1 ASP f 708 " pdb=" NH1 ARG f 785 " model vdw 1.365 2.520 nonbonded pdb=" O LYS W 78 " pdb=" CB LEU W 82 " model vdw 1.422 2.752 nonbonded pdb=" OD2 ASP A 307 " pdb=" CZ ARG A 336 " model vdw 1.637 3.270 ... (remaining 833761 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: 1.900 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: 0.110 Extract box with map and model: 11.640 Check model and map are aligned: 1.230 Set scattering table: 0.770 Process input model: 278.060 Find NCS groups from input model: 6.460 Set up NCS constraints: 1.130 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: 0.030 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 304.150 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7302 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.090 105521 Z= 0.396 Angle : 1.055 21.634 142757 Z= 0.597 Chirality : 0.058 0.468 16246 Planarity : 0.007 0.101 18462 Dihedral : 11.996 142.652 39342 Min Nonbonded Distance : 1.158 Molprobity Statistics. All-atom Clashscore : 13.98 Ramachandran Plot: Outliers : 0.59 % Allowed : 9.08 % Favored : 90.33 % Rotamer: Outliers : 1.79 % Allowed : 5.18 % Favored : 93.03 % Cbeta Deviations : 0.02 % 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: -4.34 (0.06), residues: 13243 helix: -3.02 (0.05), residues: 5712 sheet: -1.73 (0.12), residues: 1872 loop : -3.01 (0.07), residues: 5659 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.004 TRP T 91 HIS 0.015 0.003 HIS m 120 PHE 0.040 0.003 PHE U 875 TYR 0.040 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 2953 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 2756 time to evaluate : 9.657 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: U 69 TYR cc_start: 0.6816 (t80) cc_final: 0.6447 (t80) REVERT: U 148 LYS cc_start: 0.7515 (mtmt) cc_final: 0.7205 (mmmm) REVERT: U 247 GLN cc_start: 0.6135 (mm110) cc_final: 0.5248 (tm-30) REVERT: U 254 GLU cc_start: 0.8015 (tt0) cc_final: 0.7740 (tp30) REVERT: U 554 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8647 (tt) REVERT: U 583 MET cc_start: 0.8170 (OUTLIER) cc_final: 0.7882 (mmp) REVERT: V 163 VAL cc_start: 0.7806 (OUTLIER) cc_final: 0.5885 (m) REVERT: V 176 MET cc_start: 0.8123 (tpt) cc_final: 0.7614 (tpp) REVERT: V 205 LEU cc_start: 0.8810 (mp) cc_final: 0.8293 (tp) REVERT: V 213 TYR cc_start: 0.7439 (m-80) cc_final: 0.6798 (m-80) REVERT: V 495 ARG cc_start: 0.7513 (OUTLIER) cc_final: 0.7299 (mtt180) REVERT: W 3 ASP cc_start: 0.8329 (p0) cc_final: 0.7784 (t70) REVERT: W 16 MET cc_start: 0.6761 (mmt) cc_final: 0.6286 (tpt) REVERT: W 52 LYS cc_start: 0.8339 (mmtp) cc_final: 0.7773 (tttt) REVERT: W 130 MET cc_start: 0.7586 (mpm) cc_final: 0.7236 (mmm) REVERT: W 173 THR cc_start: 0.3508 (OUTLIER) cc_final: 0.3060 (p) REVERT: W 179 LYS cc_start: 0.8105 (OUTLIER) cc_final: 0.7535 (mmmt) REVERT: W 185 PHE cc_start: 0.8103 (t80) cc_final: 0.7631 (t80) REVERT: W 209 ILE cc_start: 0.8892 (mm) cc_final: 0.8595 (tt) REVERT: W 290 ILE cc_start: 0.7872 (pt) cc_final: 0.7622 (tt) REVERT: X 45 VAL cc_start: 0.8336 (m) cc_final: 0.8041 (p) REVERT: X 143 TYR cc_start: 0.7458 (t80) cc_final: 0.6896 (t80) REVERT: X 152 GLN cc_start: 0.7551 (mm-40) cc_final: 0.7173 (pt0) REVERT: X 163 LYS cc_start: 0.8341 (tppt) cc_final: 0.8038 (mmtt) REVERT: X 198 ASN cc_start: 0.7434 (t0) cc_final: 0.6667 (t0) REVERT: X 212 MET cc_start: 0.8456 (ttm) cc_final: 0.7792 (tpp) REVERT: X 224 ASP cc_start: 0.7860 (t0) cc_final: 0.7514 (t0) REVERT: X 233 TYR cc_start: 0.9012 (t80) cc_final: 0.8623 (t80) REVERT: X 237 GLU cc_start: 0.9098 (mm-30) cc_final: 0.8747 (mm-30) REVERT: X 254 MET cc_start: 0.8968 (ptp) cc_final: 0.8707 (ptt) REVERT: X 278 ARG cc_start: 0.8867 (tpt90) cc_final: 0.8405 (tpt-90) REVERT: X 406 ASN cc_start: 0.8415 (m110) cc_final: 0.8201 (m-40) REVERT: Y 26 LEU cc_start: 0.8209 (tt) cc_final: 0.7727 (tp) REVERT: Y 111 LEU cc_start: 0.8995 (mt) cc_final: 0.8737 (tt) REVERT: Y 130 LYS cc_start: 0.5931 (ttpp) cc_final: 0.5641 (tttm) REVERT: Y 162 GLU cc_start: 0.9225 (tt0) cc_final: 0.8940 (tm-30) REVERT: Y 184 GLN cc_start: 0.8579 (mp10) cc_final: 0.8374 (mp10) REVERT: Y 193 ASP cc_start: 0.8115 (t0) cc_final: 0.7279 (t0) REVERT: Y 195 LYS cc_start: 0.8935 (pttm) cc_final: 0.8689 (ttmt) REVERT: Y 285 ASP cc_start: 0.8475 (t0) cc_final: 0.8143 (t0) REVERT: Y 306 GLN cc_start: 0.8883 (tt0) cc_final: 0.8605 (tt0) REVERT: Y 336 ARG cc_start: 0.9102 (OUTLIER) cc_final: 0.8817 (ttt90) REVERT: Z 24 ASN cc_start: 0.8153 (t0) cc_final: 0.7952 (m-40) REVERT: Z 81 MET cc_start: 0.8644 (mtt) cc_final: 0.8261 (mtt) REVERT: Z 115 TYR cc_start: 0.8844 (m-80) cc_final: 0.8485 (m-80) REVERT: Z 116 CYS cc_start: 0.6522 (t) cc_final: 0.5845 (t) REVERT: Z 138 TYR cc_start: 0.7955 (m-80) cc_final: 0.7339 (m-80) REVERT: Z 145 HIS cc_start: 0.8197 (m90) cc_final: 0.7791 (m90) REVERT: Z 187 LEU cc_start: 0.8167 (pp) cc_final: 0.7917 (pt) REVERT: Z 193 ASN cc_start: 0.7838 (OUTLIER) cc_final: 0.7369 (t0) REVERT: Z 194 GLN cc_start: 0.9116 (mm110) cc_final: 0.8795 (mm-40) REVERT: Z 204 LYS cc_start: 0.8127 (mptt) cc_final: 0.7710 (mttm) REVERT: Z 252 LYS cc_start: 0.7867 (OUTLIER) cc_final: 0.7622 (tppt) REVERT: Z 261 TYR cc_start: 0.7711 (t80) cc_final: 0.7459 (t80) REVERT: Z 279 LYS cc_start: 0.8186 (OUTLIER) cc_final: 0.7703 (mptt) REVERT: a 121 LEU cc_start: 0.8354 (tp) cc_final: 0.8051 (tt) REVERT: a 128 LEU cc_start: 0.7485 (pp) cc_final: 0.7248 (pp) REVERT: a 141 MET cc_start: 0.8478 (mpt) cc_final: 0.8195 (mpt) REVERT: a 154 ARG cc_start: 0.9116 (mmp-170) cc_final: 0.8142 (mtm-85) REVERT: a 161 LYS cc_start: 0.9113 (mmmt) cc_final: 0.8892 (mmmt) REVERT: a 291 LEU cc_start: 0.8944 (pt) cc_final: 0.8422 (pt) REVERT: b 8 VAL cc_start: 0.8446 (p) cc_final: 0.8086 (m) REVERT: b 16 MET cc_start: 0.7163 (mmm) cc_final: 0.6813 (mmm) REVERT: b 76 HIS cc_start: 0.8178 (m90) cc_final: 0.7870 (m-70) REVERT: b 79 GLN cc_start: 0.6246 (tp40) cc_final: 0.5693 (mm-40) REVERT: b 112 PHE cc_start: 0.7413 (m-10) cc_final: 0.6967 (m-80) REVERT: b 130 ARG cc_start: 0.8872 (tpt170) cc_final: 0.8603 (tpp-160) REVERT: b 133 LYS cc_start: 0.7864 (mmmm) cc_final: 0.7300 (mmtm) REVERT: b 135 LYS cc_start: 0.9007 (ttpt) cc_final: 0.8735 (tptp) REVERT: b 184 ILE cc_start: 0.9250 (pp) cc_final: 0.9018 (tp) REVERT: c 71 ASP cc_start: 0.8075 (t0) cc_final: 0.7858 (t0) REVERT: c 158 ASP cc_start: 0.8034 (t0) cc_final: 0.6832 (t0) REVERT: c 168 MET cc_start: 0.7223 (tpt) cc_final: 0.6914 (tmm) REVERT: c 208 ARG cc_start: 0.7713 (mtp85) cc_final: 0.7178 (mtm110) REVERT: c 256 ASN cc_start: 0.8285 (t0) cc_final: 0.7600 (t0) REVERT: c 270 LEU cc_start: 0.8297 (mm) cc_final: 0.8094 (mm) REVERT: c 286 GLU cc_start: 0.8520 (tm-30) cc_final: 0.8229 (tm-30) REVERT: c 289 ASP cc_start: 0.9318 (t0) cc_final: 0.9110 (t0) REVERT: c 292 MET cc_start: 0.8586 (tpp) cc_final: 0.8132 (tpp) REVERT: d 19 CYS cc_start: 0.7391 (m) cc_final: 0.6804 (p) REVERT: d 120 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.7230 (tt0) REVERT: d 157 ASN cc_start: 0.8453 (t0) cc_final: 0.8050 (t0) REVERT: d 251 ARG cc_start: 0.8834 (mtp-110) cc_final: 0.8453 (mtp85) REVERT: d 256 ILE cc_start: 0.6945 (tp) cc_final: 0.6703 (tt) REVERT: e 1 MET cc_start: 0.1843 (pmt) cc_final: 0.1204 (mmm) REVERT: e 54 ASN cc_start: 0.8360 (m-40) cc_final: 0.8116 (m-40) REVERT: f 1 MET cc_start: 0.3091 (mpp) cc_final: 0.2548 (ppp) REVERT: f 33 ARG cc_start: 0.5409 (mmp-170) cc_final: 0.5042 (ttp80) REVERT: f 38 ASP cc_start: 0.3907 (t0) cc_final: 0.2912 (t0) REVERT: f 297 MET cc_start: 0.0672 (pmt) cc_final: -0.0168 (pmt) REVERT: f 340 MET cc_start: -0.0495 (tmt) cc_final: -0.1796 (ptp) REVERT: A 158 ASP cc_start: 0.8314 (m-30) cc_final: 0.8058 (t0) REVERT: A 244 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7658 (mt-10) REVERT: A 256 MET cc_start: 0.8732 (mtt) cc_final: 0.8470 (mtp) REVERT: A 262 GLU cc_start: 0.9084 (mm-30) cc_final: 0.8879 (mm-30) REVERT: A 277 ILE cc_start: 0.8060 (pt) cc_final: 0.7640 (tp) REVERT: A 280 ILE cc_start: 0.8872 (tp) cc_final: 0.8632 (tp) REVERT: A 299 MET cc_start: 0.8931 (tmm) cc_final: 0.8555 (tmm) REVERT: A 371 GLU cc_start: 0.7937 (tt0) cc_final: 0.7390 (tp30) REVERT: A 384 GLU cc_start: 0.8339 (mt-10) cc_final: 0.8016 (mt-10) REVERT: A 394 MET cc_start: 0.8819 (mmm) cc_final: 0.8355 (mmm) REVERT: A 411 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7864 (mm-30) REVERT: B 112 LEU cc_start: 0.8195 (mt) cc_final: 0.7780 (mt) REVERT: B 130 GLU cc_start: 0.8877 (pm20) cc_final: 0.8523 (pm20) REVERT: B 142 ASP cc_start: 0.8765 (OUTLIER) cc_final: 0.8388 (p0) REVERT: B 145 GLU cc_start: 0.8125 (pt0) cc_final: 0.7916 (mp0) REVERT: B 164 MET cc_start: 0.8107 (tpp) cc_final: 0.7808 (tmm) REVERT: B 259 TYR cc_start: 0.8722 (m-80) cc_final: 0.8462 (m-10) REVERT: B 405 MET cc_start: 0.9123 (mmm) cc_final: 0.8870 (mmp) REVERT: B 420 LYS cc_start: 0.8505 (mmmt) cc_final: 0.7412 (tttp) REVERT: C 21 ARG cc_start: 0.7798 (mmp-170) cc_final: 0.7296 (ptp-170) REVERT: C 233 GLU cc_start: 0.8274 (mp0) cc_final: 0.7240 (mp0) REVERT: C 363 CYS cc_start: 0.9138 (t) cc_final: 0.8532 (p) REVERT: C 391 MET cc_start: 0.7110 (mpm) cc_final: 0.5537 (tmm) REVERT: D 151 ILE cc_start: 0.8289 (OUTLIER) cc_final: 0.8079 (mm) REVERT: D 182 GLU cc_start: 0.8496 (pm20) cc_final: 0.8192 (pm20) REVERT: D 318 ASP cc_start: 0.7253 (t0) cc_final: 0.7039 (t0) REVERT: D 398 ASP cc_start: 0.8608 (m-30) cc_final: 0.8110 (m-30) REVERT: E 62 LYS cc_start: 0.8772 (ptmt) cc_final: 0.8400 (pttt) REVERT: E 66 GLU cc_start: 0.8235 (tp30) cc_final: 0.7458 (tp30) REVERT: E 84 ARG cc_start: 0.7715 (mtp180) cc_final: 0.7311 (ttp-110) REVERT: E 102 MET cc_start: 0.8416 (mtp) cc_final: 0.8162 (mtp) REVERT: E 105 LEU cc_start: 0.7950 (tp) cc_final: 0.7733 (tp) REVERT: E 252 GLU cc_start: 0.7997 (pm20) cc_final: 0.7753 (mp0) REVERT: E 258 MET cc_start: 0.8373 (mtm) cc_final: 0.7169 (mtm) REVERT: E 352 MET cc_start: 0.9167 (mmm) cc_final: 0.8822 (mmp) REVERT: E 379 LYS cc_start: 0.9138 (tttt) cc_final: 0.8793 (tppt) REVERT: F 88 TYR cc_start: 0.7537 (m-10) cc_final: 0.7211 (m-10) REVERT: F 140 VAL cc_start: 0.8711 (t) cc_final: 0.8445 (p) REVERT: F 196 GLN cc_start: 0.8363 (tt0) cc_final: 0.8071 (tp40) REVERT: F 266 LYS cc_start: 0.8529 (ttmp) cc_final: 0.8233 (tptm) REVERT: F 353 GLU cc_start: 0.7251 (pp20) cc_final: 0.7034 (tm-30) REVERT: F 422 GLU cc_start: 0.8909 (mt-10) cc_final: 0.8449 (tm-30) REVERT: F 436 GLN cc_start: 0.8047 (mt0) cc_final: 0.7563 (tp-100) REVERT: G 11 ARG cc_start: 0.7959 (mmt180) cc_final: 0.7593 (mmm-85) REVERT: G 19 GLU cc_start: 0.7899 (mt-10) cc_final: 0.7640 (mt-10) REVERT: G 26 GLU cc_start: 0.8708 (pt0) cc_final: 0.8374 (pt0) REVERT: G 58 ASP cc_start: 0.7839 (m-30) cc_final: 0.7145 (p0) REVERT: G 75 ASN cc_start: 0.7599 (m-40) cc_final: 0.7229 (t0) REVERT: G 83 MET cc_start: 0.6256 (ptp) cc_final: 0.5668 (ptm) REVERT: G 123 GLN cc_start: 0.8619 (tm130) cc_final: 0.8413 (tp40) REVERT: G 132 ARG cc_start: 0.8420 (OUTLIER) cc_final: 0.8156 (ttp80) REVERT: G 150 GLN cc_start: 0.8361 (pt0) cc_final: 0.7441 (pm20) REVERT: G 174 GLU cc_start: 0.8301 (mp0) cc_final: 0.8031 (mp0) REVERT: G 193 GLN cc_start: 0.8978 (mt0) cc_final: 0.8453 (mt0) REVERT: G 210 PHE cc_start: 0.7802 (p90) cc_final: 0.7468 (p90) REVERT: H 7 SER cc_start: 0.8365 (m) cc_final: 0.7954 (p) REVERT: H 12 THR cc_start: 0.9146 (p) cc_final: 0.8701 (t) REVERT: H 51 LYS cc_start: 0.8957 (mtpp) cc_final: 0.8085 (mptt) REVERT: H 64 LYS cc_start: 0.7674 (mmtp) cc_final: 0.7314 (mmtp) REVERT: H 87 VAL cc_start: 0.7263 (t) cc_final: 0.6943 (t) REVERT: H 96 GLN cc_start: 0.7987 (mp10) cc_final: 0.7763 (mp10) REVERT: H 208 ILE cc_start: 0.8267 (pp) cc_final: 0.7958 (pt) REVERT: I 6 ASP cc_start: 0.8697 (t70) cc_final: 0.8345 (t0) REVERT: I 26 GLU cc_start: 0.8449 (tm-30) cc_final: 0.8149 (tm-30) REVERT: I 48 GLU cc_start: 0.7906 (tt0) cc_final: 0.7694 (tm-30) REVERT: I 57 ASP cc_start: 0.7945 (m-30) cc_final: 0.7685 (m-30) REVERT: I 70 GLU cc_start: 0.9035 (mp0) cc_final: 0.8604 (mp0) REVERT: I 151 ASP cc_start: 0.8600 (m-30) cc_final: 0.7829 (m-30) REVERT: I 235 GLN cc_start: 0.9029 (pp30) cc_final: 0.8829 (pp30) REVERT: J 39 ASP cc_start: 0.7800 (m-30) cc_final: 0.7511 (t70) REVERT: J 90 GLU cc_start: 0.8280 (tp30) cc_final: 0.7123 (tp30) REVERT: J 159 ASN cc_start: 0.8734 (OUTLIER) cc_final: 0.8039 (t0) REVERT: K 12 VAL cc_start: 0.8023 (m) cc_final: 0.7585 (t) REVERT: K 54 ILE cc_start: 0.8808 (mt) cc_final: 0.8582 (mt) REVERT: K 95 GLU cc_start: 0.8818 (tp30) cc_final: 0.8440 (tp30) REVERT: K 107 MET cc_start: 0.7644 (ttm) cc_final: 0.6706 (ttm) REVERT: K 205 VAL cc_start: 0.8278 (m) cc_final: 0.7957 (p) REVERT: K 216 GLU cc_start: 0.8976 (pm20) cc_final: 0.8138 (pm20) REVERT: K 228 MET cc_start: 0.8402 (ttt) cc_final: 0.8166 (ttp) REVERT: L 24 TYR cc_start: 0.8946 (m-10) cc_final: 0.8664 (m-10) REVERT: L 123 TYR cc_start: 0.8093 (t80) cc_final: 0.7377 (t80) REVERT: L 222 THR cc_start: 0.8661 (m) cc_final: 0.7873 (p) REVERT: M 64 LYS cc_start: 0.8625 (mttt) cc_final: 0.7888 (mmmt) REVERT: M 83 ASP cc_start: 0.7992 (m-30) cc_final: 0.7706 (m-30) REVERT: M 90 ILE cc_start: 0.8530 (pp) cc_final: 0.8320 (tt) REVERT: M 136 MET cc_start: 0.8754 (mtp) cc_final: 0.8089 (mtm) REVERT: M 163 CYS cc_start: 0.8454 (t) cc_final: 0.8097 (p) REVERT: M 170 GLN cc_start: 0.8517 (mp10) cc_final: 0.8316 (mm-40) REVERT: M 202 ASP cc_start: 0.6788 (p0) cc_final: 0.5847 (p0) REVERT: M 221 ASN cc_start: 0.9063 (t160) cc_final: 0.8705 (p0) REVERT: N 4 MET cc_start: 0.8433 (ttt) cc_final: 0.8103 (ttm) REVERT: N 9 ASP cc_start: 0.8291 (p0) cc_final: 0.7913 (t0) REVERT: N 17 ASP cc_start: 0.8161 (p0) cc_final: 0.7863 (p0) REVERT: N 92 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8312 (tp30) REVERT: N 98 ILE cc_start: 0.8974 (mm) cc_final: 0.8682 (mm) REVERT: N 119 MET cc_start: 0.8561 (ptm) cc_final: 0.8300 (ptm) REVERT: N 164 MET cc_start: 0.8094 (mtp) cc_final: 0.7656 (mtp) REVERT: N 173 VAL cc_start: 0.6979 (p) cc_final: 0.6761 (m) REVERT: N 185 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7550 (tm-30) REVERT: O 24 MET cc_start: 0.8511 (mmm) cc_final: 0.8279 (mmp) REVERT: P 89 SER cc_start: 0.8982 (m) cc_final: 0.8587 (t) REVERT: P 97 GLU cc_start: 0.6681 (mt-10) cc_final: 0.6356 (mt-10) REVERT: P 106 GLU cc_start: 0.8667 (mt-10) cc_final: 0.8157 (mp0) REVERT: P 204 MET cc_start: 0.8895 (mmm) cc_final: 0.8653 (mmp) REVERT: Q 39 SER cc_start: 0.9254 (m) cc_final: 0.8527 (p) REVERT: Q 165 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7821 (mt-10) REVERT: R 86 MET cc_start: 0.8457 (mtm) cc_final: 0.7634 (mtt) REVERT: R 114 VAL cc_start: 0.8063 (t) cc_final: 0.7833 (m) REVERT: R 115 ASP cc_start: 0.7915 (m-30) cc_final: 0.7695 (m-30) REVERT: R 117 GLU cc_start: 0.8137 (mp0) cc_final: 0.7730 (mp0) REVERT: R 139 MET cc_start: 0.7590 (ttp) cc_final: 0.7353 (tmm) REVERT: S 115 GLU cc_start: 0.8835 (mp0) cc_final: 0.8615 (mp0) REVERT: S 162 GLU cc_start: 0.8122 (pm20) cc_final: 0.7836 (pm20) REVERT: S 172 MET cc_start: 0.8578 (mmm) cc_final: 0.8260 (mmm) REVERT: S 189 THR cc_start: 0.8447 (m) cc_final: 0.8215 (p) REVERT: T 3 ASN cc_start: 0.8591 (m-40) cc_final: 0.8320 (m-40) REVERT: T 5 MET cc_start: 0.8888 (mmt) cc_final: 0.8604 (mmm) REVERT: T 22 ILE cc_start: 0.8024 (mt) cc_final: 0.7777 (mt) REVERT: T 152 GLU cc_start: 0.8580 (pp20) cc_final: 0.8000 (pp20) REVERT: T 164 GLU cc_start: 0.8993 (mt-10) cc_final: 0.8427 (mt-10) REVERT: T 173 MET cc_start: 0.8804 (mmm) cc_final: 0.8388 (mmt) REVERT: g 11 ARG cc_start: 0.8297 (mmt180) cc_final: 0.7720 (mtm110) REVERT: g 80 MET cc_start: 0.8482 (mmm) cc_final: 0.8044 (mmm) REVERT: g 132 ARG cc_start: 0.8454 (ttp80) cc_final: 0.8212 (tmm-80) REVERT: g 152 TYR cc_start: 0.8079 (m-80) cc_final: 0.7396 (m-80) REVERT: h 51 LYS cc_start: 0.7922 (mtpp) cc_final: 0.7477 (mmtm) REVERT: h 79 MET cc_start: 0.7603 (ptp) cc_final: 0.6383 (tpt) REVERT: h 136 ILE cc_start: 0.8871 (mt) cc_final: 0.8629 (mm) REVERT: h 159 LYS cc_start: 0.8836 (mttm) cc_final: 0.8042 (tmtt) REVERT: h 171 LYS cc_start: 0.8497 (mtpt) cc_final: 0.8053 (mttp) REVERT: h 181 ASP cc_start: 0.8419 (m-30) cc_final: 0.8167 (t0) REVERT: i 17 ARG cc_start: 0.7315 (ptt180) cc_final: 0.6946 (ptp-170) REVERT: i 41 ASP cc_start: 0.8863 (p0) cc_final: 0.8322 (p0) REVERT: i 50 ARG cc_start: 0.7832 (tpp-160) cc_final: 0.7421 (tpp80) REVERT: i 69 ASN cc_start: 0.8155 (t0) cc_final: 0.7843 (t0) REVERT: i 90 LEU cc_start: 0.9129 (pt) cc_final: 0.8926 (pt) REVERT: i 108 GLU cc_start: 0.8348 (tt0) cc_final: 0.7651 (tm-30) REVERT: i 178 ASP cc_start: 0.9039 (t0) cc_final: 0.8766 (t0) REVERT: i 213 ILE cc_start: 0.8495 (mp) cc_final: 0.7691 (mm) REVERT: j 159 ASN cc_start: 0.7861 (OUTLIER) cc_final: 0.7527 (t0) REVERT: k 13 ASN cc_start: 0.8403 (t0) cc_final: 0.7742 (t0) REVERT: k 26 TYR cc_start: 0.8356 (m-10) cc_final: 0.8033 (m-10) REVERT: k 78 MET cc_start: 0.8207 (ptp) cc_final: 0.7573 (ptp) REVERT: k 107 MET cc_start: 0.8221 (ttm) cc_final: 0.7885 (ttt) REVERT: k 117 SER cc_start: 0.8503 (m) cc_final: 0.8041 (p) REVERT: k 196 LYS cc_start: 0.8960 (ttpt) cc_final: 0.8684 (ttmt) REVERT: k 199 LEU cc_start: 0.9202 (mp) cc_final: 0.9000 (mp) REVERT: l 26 MET cc_start: 0.8232 (mmt) cc_final: 0.7778 (mmt) REVERT: l 123 TYR cc_start: 0.8210 (t80) cc_final: 0.7112 (t80) REVERT: l 179 PHE cc_start: 0.8696 (m-10) cc_final: 0.8379 (m-80) REVERT: m 150 MET cc_start: 0.8623 (tmm) cc_final: 0.8197 (tmm) REVERT: m 181 MET cc_start: 0.9215 (pmm) cc_final: 0.8938 (pmm) REVERT: m 202 ASP cc_start: 0.8300 (p0) cc_final: 0.7988 (p0) REVERT: m 232 ARG cc_start: 0.8474 (ptt180) cc_final: 0.7951 (ptp90) REVERT: n 34 LEU cc_start: 0.9147 (mt) cc_final: 0.8836 (mm) REVERT: n 39 ASP cc_start: 0.8870 (m-30) cc_final: 0.8326 (p0) REVERT: n 84 LYS cc_start: 0.7733 (ttpp) cc_final: 0.7401 (tmtt) REVERT: n 95 MET cc_start: 0.8739 (mtp) cc_final: 0.8456 (mtp) REVERT: n 140 ASP cc_start: 0.8612 (m-30) cc_final: 0.8147 (m-30) REVERT: n 147 MET cc_start: 0.7543 (mtt) cc_final: 0.7132 (mtp) REVERT: n 150 GLU cc_start: 0.8521 (mp0) cc_final: 0.8028 (tm-30) REVERT: n 167 ASP cc_start: 0.7717 (t0) cc_final: 0.7024 (t0) REVERT: n 185 GLU cc_start: 0.8520 (mt-10) cc_final: 0.7627 (tm-30) REVERT: o 22 GLU cc_start: 0.8716 (tp30) cc_final: 0.8328 (mm-30) REVERT: o 30 ASN cc_start: 0.8208 (t0) cc_final: 0.7860 (t0) REVERT: o 82 MET cc_start: 0.8581 (mtt) cc_final: 0.8229 (mtt) REVERT: o 121 LYS cc_start: 0.8862 (ttmt) cc_final: 0.8579 (ttmm) REVERT: o 174 ASP cc_start: 0.8829 (m-30) cc_final: 0.8517 (m-30) REVERT: o 202 TYR cc_start: 0.6055 (m-10) cc_final: 0.4806 (m-10) REVERT: p 89 SER cc_start: 0.8964 (m) cc_final: 0.8566 (t) REVERT: p 106 GLU cc_start: 0.8364 (mt-10) cc_final: 0.7949 (mp0) REVERT: p 183 MET cc_start: 0.8004 (mmm) cc_final: 0.7640 (mmm) REVERT: p 192 LYS cc_start: 0.8723 (ptmm) cc_final: 0.8396 (ptmm) REVERT: p 204 MET cc_start: 0.8168 (mmm) cc_final: 0.7731 (mmm) REVERT: q 68 LYS cc_start: 0.9167 (tmtp) cc_final: 0.8867 (tptp) REVERT: q 154 GLU cc_start: 0.8179 (mp0) cc_final: 0.7912 (mp0) REVERT: q 162 LYS cc_start: 0.8618 (mtpt) cc_final: 0.7561 (tppt) REVERT: q 165 GLU cc_start: 0.8297 (mt-10) cc_final: 0.8084 (pp20) REVERT: r 36 GLU cc_start: 0.8805 (mt-10) cc_final: 0.8177 (mt-10) REVERT: r 100 MET cc_start: 0.8135 (mtm) cc_final: 0.7921 (mtt) REVERT: r 191 ASN cc_start: 0.7450 (t0) cc_final: 0.7080 (t0) REVERT: r 197 GLU cc_start: 0.9149 (mm-30) cc_final: 0.8938 (tm-30) REVERT: s 31 GLU cc_start: 0.8252 (pp20) cc_final: 0.7897 (pp20) REVERT: s 49 LYS cc_start: 0.8744 (mtmt) cc_final: 0.8121 (mtpp) REVERT: s 83 MET cc_start: 0.8051 (mtp) cc_final: 0.7549 (mtp) REVERT: s 157 ASN cc_start: 0.7438 (m-40) cc_final: 0.7184 (m110) REVERT: t 22 ILE cc_start: 0.7808 (mt) cc_final: 0.7562 (mt) REVERT: t 98 SER cc_start: 0.9115 (t) cc_final: 0.8849 (p) REVERT: t 117 ASP cc_start: 0.8836 (t0) cc_final: 0.8603 (t0) outliers start: 197 outliers final: 94 residues processed: 2930 average time/residue: 1.1301 time to fit residues: 5611.9170 Evaluate side-chains 1473 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 1363 time to evaluate : 9.576 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 179 TYR Chi-restraints excluded: chain U residue 554 LEU Chi-restraints excluded: chain U residue 583 MET Chi-restraints excluded: chain U residue 602 LEU Chi-restraints excluded: chain U residue 603 LEU Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 171 VAL Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 222 ASP Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 358 MET Chi-restraints excluded: chain V residue 470 ARG Chi-restraints excluded: chain V residue 494 MET Chi-restraints excluded: chain V residue 495 ARG Chi-restraints excluded: chain W residue 82 LEU Chi-restraints excluded: chain W residue 83 LEU Chi-restraints excluded: chain W residue 171 VAL Chi-restraints excluded: chain W residue 172 GLU Chi-restraints excluded: chain W residue 173 THR Chi-restraints excluded: chain W residue 179 LYS Chi-restraints excluded: chain W residue 180 LYS Chi-restraints excluded: chain W residue 315 MET Chi-restraints excluded: chain Y residue 286 TRP Chi-restraints excluded: chain Y residue 287 LEU Chi-restraints excluded: chain Y residue 288 PHE Chi-restraints excluded: chain Y residue 334 LEU Chi-restraints excluded: chain Y residue 336 ARG Chi-restraints excluded: chain Z residue 142 GLU Chi-restraints excluded: chain Z residue 147 ASP Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 151 THR Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 243 GLN Chi-restraints excluded: chain Z residue 252 LYS Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 186 LYS Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain b residue 150 THR Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 84 VAL Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 154 LYS Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain d residue 106 LEU Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 117 THR Chi-restraints excluded: chain d residue 120 GLU Chi-restraints excluded: chain d residue 121 ARG Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 171 LEU Chi-restraints excluded: chain d residue 200 PHE Chi-restraints excluded: chain e residue 53 SER Chi-restraints excluded: chain e residue 56 LEU Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 129 LEU Chi-restraints excluded: chain f residue 476 THR Chi-restraints excluded: chain f residue 680 ARG Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 759 LEU Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 785 ARG Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain A residue 72 LEU Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 307 ASP Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 400 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 61 LYS Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 280 SER Chi-restraints excluded: chain C residue 88 LYS Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 130 LYS Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain D residue 93 LEU Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 338 ARG Chi-restraints excluded: chain D residue 342 ARG Chi-restraints excluded: chain D residue 357 GLU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 158 LEU Chi-restraints excluded: chain G residue 132 ARG Chi-restraints excluded: chain G residue 222 VAL Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 56 GLU Chi-restraints excluded: chain J residue 159 ASN Chi-restraints excluded: chain J residue 201 SER Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 42 LYS Chi-restraints excluded: chain g residue 134 LEU Chi-restraints excluded: chain j residue 159 ASN Chi-restraints excluded: chain q residue 121 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1112 optimal weight: 2.9990 chunk 998 optimal weight: 3.9990 chunk 553 optimal weight: 9.9990 chunk 340 optimal weight: 8.9990 chunk 673 optimal weight: 5.9990 chunk 533 optimal weight: 8.9990 chunk 1032 optimal weight: 6.9990 chunk 399 optimal weight: 8.9990 chunk 627 optimal weight: 0.7980 chunk 768 optimal weight: 4.9990 chunk 1195 optimal weight: 7.9990 overall best weight: 3.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 345 ASN U 415 HIS U 595 ASN U 697 GLN U 749 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 387 GLN V 400 HIS V 401 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 452 ASN W 84 ASN ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 236 HIS W 362 ASN W 440 ASN ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 ASN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 218 HIS X 329 ASN X 333 GLN ** Y 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 280 GLN Y 291 HIS Y 332 GLN Y 363 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 194 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 9 GLN a 10 GLN a 69 HIS ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 290 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 370 GLN ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 128 ASN ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 164 ASN c 166 ASN c 180 ASN c 199 HIS c 256 ASN c 274 ASN c 298 GLN ** d 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 116 HIS ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 42 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 HIS ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 301 HIS ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 396 ASN f 428 GLN f 531 ASN f 540 GLN f 565 ASN f 614 HIS f 619 HIS f 649 HIS f 737 ASN ** f 752 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 826 GLN f 848 GLN A 60 ASN A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 293 ASN A 379 ASN C 36 ASN ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 GLN C 53 ASN ** C 171 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 133 HIS ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 312 ASN E 75 ASN F 83 ASN F 196 GLN ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 369 HIS H 166 ASN I 88 ASN I 166 ASN J 154 HIS J 159 ASN ** K 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 99 HIS ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 21 GLN M 72 HIS M 221 ASN N 28 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 77 HIS O 66 HIS P 93 ASN P 162 HIS ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 32 HIS ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 151 ASN S 152 GLN T 47 ASN T 81 HIS g 34 GLN h 21 GLN i 53 HIS ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 92 GLN j 159 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 185 ASN m 72 HIS n 28 ASN ** n 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 66 HIS o 165 ASN p 93 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 32 HIS ** q 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 168 GLN t 69 GLN ** t 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 96 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7434 moved from start: 0.3026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 105521 Z= 0.311 Angle : 0.768 13.775 142757 Z= 0.399 Chirality : 0.046 0.259 16246 Planarity : 0.006 0.087 18462 Dihedral : 8.281 142.013 14945 Min Nonbonded Distance : 1.851 Molprobity Statistics. All-atom Clashscore : 14.95 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.19 % Favored : 91.66 % Rotamer: Outliers : 3.55 % Allowed : 11.93 % Favored : 84.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -2.79 (0.07), residues: 13243 helix: -1.23 (0.06), residues: 5910 sheet: -1.23 (0.12), residues: 1908 loop : -2.72 (0.08), residues: 5425 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP m 215 HIS 0.023 0.001 HIS m 201 PHE 0.031 0.002 PHE I 60 TYR 0.033 0.002 TYR V 218 ARG 0.016 0.001 ARG f 763 *********************** 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 1789 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1398 time to evaluate : 9.748 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: U 148 LYS cc_start: 0.7277 (mtmt) cc_final: 0.6792 (mmtp) REVERT: U 247 GLN cc_start: 0.6018 (mm110) cc_final: 0.5247 (tt0) REVERT: U 254 GLU cc_start: 0.8038 (tt0) cc_final: 0.7775 (tp30) REVERT: U 520 MET cc_start: 0.6650 (OUTLIER) cc_final: 0.6261 (mmm) REVERT: U 583 MET cc_start: 0.8020 (mmm) cc_final: 0.7803 (mmp) REVERT: V 163 VAL cc_start: 0.7237 (OUTLIER) cc_final: 0.5740 (m) REVERT: V 176 MET cc_start: 0.8195 (tpt) cc_final: 0.7980 (tpp) REVERT: V 213 TYR cc_start: 0.7334 (m-80) cc_final: 0.6980 (m-80) REVERT: V 258 TYR cc_start: 0.7277 (m-10) cc_final: 0.6925 (m-10) REVERT: V 261 TYR cc_start: 0.7738 (OUTLIER) cc_final: 0.7099 (m-10) REVERT: V 495 ARG cc_start: 0.7062 (OUTLIER) cc_final: 0.6778 (tpt90) REVERT: W 3 ASP cc_start: 0.8401 (p0) cc_final: 0.7767 (t70) REVERT: W 10 ASP cc_start: 0.8665 (t0) cc_final: 0.8419 (m-30) REVERT: W 16 MET cc_start: 0.6970 (mmt) cc_final: 0.6346 (tpt) REVERT: W 81 ASP cc_start: 0.8342 (t0) cc_final: 0.7971 (m-30) REVERT: W 174 TYR cc_start: 0.7488 (m-80) cc_final: 0.6708 (m-80) REVERT: W 179 LYS cc_start: 0.7935 (OUTLIER) cc_final: 0.7648 (mmmt) REVERT: W 247 TYR cc_start: 0.7836 (m-80) cc_final: 0.7072 (m-80) REVERT: W 307 LYS cc_start: 0.9403 (tppt) cc_final: 0.9120 (tmtt) REVERT: W 451 MET cc_start: 0.8045 (tmm) cc_final: 0.7650 (ppp) REVERT: X 45 VAL cc_start: 0.8338 (m) cc_final: 0.8070 (t) REVERT: X 96 PHE cc_start: 0.7550 (t80) cc_final: 0.7233 (t80) REVERT: X 112 GLU cc_start: 0.8847 (mt-10) cc_final: 0.8629 (tt0) REVERT: X 163 LYS cc_start: 0.8065 (tppt) cc_final: 0.7812 (mmtt) REVERT: X 198 ASN cc_start: 0.7235 (t0) cc_final: 0.6533 (t0) REVERT: X 212 MET cc_start: 0.8568 (ttm) cc_final: 0.8151 (tpp) REVERT: X 224 ASP cc_start: 0.8095 (t0) cc_final: 0.7364 (m-30) REVERT: X 233 TYR cc_start: 0.8964 (t80) cc_final: 0.8567 (t80) REVERT: X 237 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8752 (mm-30) REVERT: X 278 ARG cc_start: 0.8807 (tpt90) cc_final: 0.8315 (ttt180) REVERT: X 282 ARG cc_start: 0.7193 (OUTLIER) cc_final: 0.6692 (ttm-80) REVERT: Y 73 MET cc_start: 0.8032 (tmm) cc_final: 0.7823 (tmm) REVERT: Y 82 LYS cc_start: 0.8284 (pttt) cc_final: 0.8006 (ttmm) REVERT: Y 105 MET cc_start: 0.7862 (tmm) cc_final: 0.7118 (tmm) REVERT: Y 111 LEU cc_start: 0.8975 (mt) cc_final: 0.8753 (tt) REVERT: Y 193 ASP cc_start: 0.8174 (t0) cc_final: 0.7246 (t0) REVERT: Y 238 GLU cc_start: 0.8541 (tm-30) cc_final: 0.8335 (tm-30) REVERT: Y 336 ARG cc_start: 0.9170 (OUTLIER) cc_final: 0.8932 (mtp-110) REVERT: Z 78 MET cc_start: 0.8054 (tpt) cc_final: 0.7211 (tpt) REVERT: Z 114 ARG cc_start: 0.8308 (pmt100) cc_final: 0.7808 (ptt90) REVERT: Z 115 TYR cc_start: 0.8831 (m-80) cc_final: 0.7704 (m-80) REVERT: Z 129 LYS cc_start: 0.7629 (tppt) cc_final: 0.7143 (tptp) REVERT: Z 152 SER cc_start: 0.7356 (OUTLIER) cc_final: 0.6767 (m) REVERT: Z 166 GLU cc_start: 0.8902 (pp20) cc_final: 0.8694 (pm20) REVERT: Z 192 THR cc_start: 0.8235 (OUTLIER) cc_final: 0.8010 (p) REVERT: Z 194 GLN cc_start: 0.9332 (mm-40) cc_final: 0.9130 (mm-40) REVERT: Z 204 LYS cc_start: 0.7894 (mptt) cc_final: 0.7505 (mttt) REVERT: Z 288 LYS cc_start: 0.7607 (mmpt) cc_final: 0.7149 (tptp) REVERT: a 161 LYS cc_start: 0.9092 (mmmt) cc_final: 0.8877 (mmmt) REVERT: a 193 GLN cc_start: 0.7555 (OUTLIER) cc_final: 0.7257 (mp10) REVERT: a 238 TYR cc_start: 0.7918 (m-10) cc_final: 0.7668 (m-10) REVERT: b 7 MET cc_start: 0.7172 (tpt) cc_final: 0.6772 (tpt) REVERT: b 76 HIS cc_start: 0.8073 (m90) cc_final: 0.7739 (m-70) REVERT: b 79 GLN cc_start: 0.6145 (tp40) cc_final: 0.5144 (mm110) REVERT: b 80 PRO cc_start: 0.7158 (Cg_endo) cc_final: 0.6404 (Cg_exo) REVERT: b 90 ILE cc_start: 0.7457 (OUTLIER) cc_final: 0.6958 (tt) REVERT: b 133 LYS cc_start: 0.7875 (mmmm) cc_final: 0.7655 (mptt) REVERT: b 135 LYS cc_start: 0.9205 (ttpt) cc_final: 0.8943 (tptp) REVERT: c 71 ASP cc_start: 0.8345 (t0) cc_final: 0.8071 (t0) REVERT: c 95 MET cc_start: 0.9185 (mmm) cc_final: 0.8521 (tmm) REVERT: c 98 MET cc_start: 0.8807 (mmm) cc_final: 0.8601 (mmm) REVERT: c 208 ARG cc_start: 0.7892 (mtp85) cc_final: 0.7597 (ttm110) REVERT: c 250 GLU cc_start: 0.8764 (tp30) cc_final: 0.8394 (tp30) REVERT: c 270 LEU cc_start: 0.8483 (mm) cc_final: 0.8250 (mm) REVERT: d 19 CYS cc_start: 0.7754 (m) cc_final: 0.7527 (p) REVERT: d 91 GLU cc_start: 0.5175 (OUTLIER) cc_final: 0.4725 (tp30) REVERT: d 120 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7900 (pt0) REVERT: e 1 MET cc_start: 0.1846 (pmt) cc_final: 0.0936 (mmm) REVERT: f 1 MET cc_start: 0.2576 (mpp) cc_final: 0.2199 (ptm) REVERT: f 31 LYS cc_start: 0.3519 (ttmt) cc_final: 0.3266 (ttpp) REVERT: f 33 ARG cc_start: 0.5166 (mmp-170) cc_final: 0.4777 (ttp80) REVERT: f 117 GLU cc_start: 0.6191 (pm20) cc_final: 0.4452 (mt-10) REVERT: f 321 MET cc_start: 0.3202 (ttp) cc_final: 0.2577 (mtp) REVERT: f 340 MET cc_start: -0.0545 (tmt) cc_final: -0.2022 (ptp) REVERT: f 416 MET cc_start: -0.1540 (tpp) cc_final: -0.2088 (mtt) REVERT: f 471 LEU cc_start: 0.4454 (OUTLIER) cc_final: 0.3705 (tt) REVERT: f 552 ASP cc_start: -0.1565 (OUTLIER) cc_final: -0.2326 (t70) REVERT: f 687 ARG cc_start: 0.0051 (tpt90) cc_final: -0.0749 (mmm-85) REVERT: f 835 GLU cc_start: 0.0311 (pp20) cc_final: -0.0022 (pp20) REVERT: f 838 ARG cc_start: 0.0888 (OUTLIER) cc_final: -0.1015 (tpt170) REVERT: f 840 LEU cc_start: 0.2990 (OUTLIER) cc_final: 0.2554 (pp) REVERT: A 135 GLU cc_start: 0.8779 (mt-10) cc_final: 0.8528 (pt0) REVERT: A 241 ILE cc_start: 0.8983 (OUTLIER) cc_final: 0.8752 (mm) REVERT: A 262 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8819 (mm-30) REVERT: A 280 ILE cc_start: 0.9071 (tp) cc_final: 0.8832 (mt) REVERT: A 286 ASP cc_start: 0.7559 (m-30) cc_final: 0.7297 (p0) REVERT: A 299 MET cc_start: 0.8750 (tmm) cc_final: 0.8395 (tmm) REVERT: A 319 MET cc_start: 0.8995 (mtt) cc_final: 0.8720 (mtt) REVERT: A 384 GLU cc_start: 0.8282 (mt-10) cc_final: 0.8013 (mt-10) REVERT: B 130 GLU cc_start: 0.8998 (pm20) cc_final: 0.8719 (pm20) REVERT: B 142 ASP cc_start: 0.8790 (OUTLIER) cc_final: 0.8543 (p0) REVERT: B 164 MET cc_start: 0.8082 (tpp) cc_final: 0.7862 (tmm) REVERT: B 288 ASP cc_start: 0.8711 (p0) cc_final: 0.8445 (p0) REVERT: B 420 LYS cc_start: 0.8116 (mmmt) cc_final: 0.7452 (tttp) REVERT: C 21 ARG cc_start: 0.7367 (mmp-170) cc_final: 0.6782 (ptp-170) REVERT: D 141 ASP cc_start: 0.8261 (t70) cc_final: 0.7958 (t0) REVERT: D 163 MET cc_start: 0.8705 (tpp) cc_final: 0.8281 (mmt) REVERT: D 399 PHE cc_start: 0.8766 (OUTLIER) cc_final: 0.8482 (t80) REVERT: E 66 GLU cc_start: 0.8250 (tp30) cc_final: 0.7900 (tp30) REVERT: E 84 ARG cc_start: 0.7365 (mtp180) cc_final: 0.6962 (mtm-85) REVERT: E 108 MET cc_start: 0.8628 (mmt) cc_final: 0.7948 (mmm) REVERT: E 164 ILE cc_start: 0.8318 (OUTLIER) cc_final: 0.8067 (pp) REVERT: E 234 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7628 (mp0) REVERT: E 379 LYS cc_start: 0.9186 (tttt) cc_final: 0.8826 (tppt) REVERT: F 121 CYS cc_start: 0.8249 (m) cc_final: 0.7675 (m) REVERT: F 175 MET cc_start: 0.9160 (mtt) cc_final: 0.8727 (mtt) REVERT: F 196 GLN cc_start: 0.8167 (tt0) cc_final: 0.7851 (pp30) REVERT: F 206 MET cc_start: 0.9074 (tmm) cc_final: 0.8784 (mtm) REVERT: F 266 LYS cc_start: 0.8580 (ttmp) cc_final: 0.8275 (tptm) REVERT: F 270 ASP cc_start: 0.8638 (t0) cc_final: 0.8413 (t0) REVERT: F 353 GLU cc_start: 0.7405 (pp20) cc_final: 0.6950 (tm-30) REVERT: G 58 ASP cc_start: 0.8012 (m-30) cc_final: 0.7375 (p0) REVERT: G 75 ASN cc_start: 0.7920 (m-40) cc_final: 0.7503 (t0) REVERT: G 80 MET cc_start: 0.8417 (mmp) cc_final: 0.7918 (mmp) REVERT: G 83 MET cc_start: 0.7231 (ptp) cc_final: 0.6910 (ptm) REVERT: G 138 MET cc_start: 0.8359 (tpt) cc_final: 0.7805 (tpt) REVERT: G 150 GLN cc_start: 0.7864 (pt0) cc_final: 0.7256 (pm20) REVERT: G 172 GLN cc_start: 0.7227 (tt0) cc_final: 0.6877 (tt0) REVERT: G 180 GLU cc_start: 0.8757 (tm-30) cc_final: 0.8502 (tm-30) REVERT: G 193 GLN cc_start: 0.8807 (mt0) cc_final: 0.8360 (mt0) REVERT: G 214 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.7538 (pm20) REVERT: H 12 THR cc_start: 0.9201 (p) cc_final: 0.8880 (t) REVERT: H 50 LYS cc_start: 0.7397 (OUTLIER) cc_final: 0.6733 (ptpt) REVERT: H 51 LYS cc_start: 0.8884 (mtpp) cc_final: 0.7898 (mmtm) REVERT: H 64 LYS cc_start: 0.7682 (mmtp) cc_final: 0.7260 (mmmm) REVERT: H 103 GLU cc_start: 0.8518 (tt0) cc_final: 0.8281 (mt-10) REVERT: I 6 ASP cc_start: 0.8664 (t70) cc_final: 0.8456 (t70) REVERT: I 26 GLU cc_start: 0.8435 (tm-30) cc_final: 0.8220 (tm-30) REVERT: I 57 ASP cc_start: 0.7929 (m-30) cc_final: 0.7519 (m-30) REVERT: I 90 LEU cc_start: 0.8887 (OUTLIER) cc_final: 0.8661 (pt) REVERT: J 20 GLU cc_start: 0.8922 (mt-10) cc_final: 0.8536 (mp0) REVERT: J 211 MET cc_start: 0.7832 (OUTLIER) cc_final: 0.7288 (mtp) REVERT: J 224 GLU cc_start: 0.9186 (mp0) cc_final: 0.8693 (mp0) REVERT: K 12 VAL cc_start: 0.8420 (m) cc_final: 0.8038 (t) REVERT: K 95 GLU cc_start: 0.8730 (tp30) cc_final: 0.8177 (tp30) REVERT: K 107 MET cc_start: 0.8258 (ttm) cc_final: 0.8003 (ttm) REVERT: K 157 ASP cc_start: 0.7902 (t0) cc_final: 0.7127 (t70) REVERT: K 216 GLU cc_start: 0.8879 (pm20) cc_final: 0.8555 (pm20) REVERT: K 228 MET cc_start: 0.8439 (ttt) cc_final: 0.8230 (ttp) REVERT: L 24 TYR cc_start: 0.8976 (m-10) cc_final: 0.8618 (m-10) REVERT: L 153 TYR cc_start: 0.9058 (p90) cc_final: 0.8638 (p90) REVERT: L 159 MET cc_start: 0.8691 (tpp) cc_final: 0.8167 (ttp) REVERT: M 49 VAL cc_start: 0.9018 (t) cc_final: 0.8655 (p) REVERT: M 106 ILE cc_start: 0.8977 (tt) cc_final: 0.8680 (tt) REVERT: M 136 MET cc_start: 0.8698 (mtp) cc_final: 0.7720 (mtm) REVERT: M 163 CYS cc_start: 0.8290 (t) cc_final: 0.7232 (p) REVERT: M 184 MET cc_start: 0.8541 (mtt) cc_final: 0.8159 (mtm) REVERT: M 202 ASP cc_start: 0.7179 (p0) cc_final: 0.6328 (p0) REVERT: N 95 MET cc_start: 0.7615 (mmm) cc_final: 0.7390 (mmm) REVERT: N 164 MET cc_start: 0.8065 (mtp) cc_final: 0.7746 (mtp) REVERT: N 185 GLU cc_start: 0.7718 (mt-10) cc_final: 0.7108 (tm-30) REVERT: O 22 GLU cc_start: 0.8167 (tp30) cc_final: 0.7839 (tm-30) REVERT: O 30 ASN cc_start: 0.9292 (t0) cc_final: 0.9023 (t0) REVERT: P 89 SER cc_start: 0.9076 (m) cc_final: 0.8704 (t) REVERT: P 106 GLU cc_start: 0.8559 (mt-10) cc_final: 0.7951 (mp0) REVERT: P 131 MET cc_start: 0.7015 (mmm) cc_final: 0.6808 (mmm) REVERT: P 165 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7730 (tp30) REVERT: P 204 MET cc_start: 0.8944 (mmm) cc_final: 0.8654 (mmp) REVERT: Q 165 GLU cc_start: 0.8367 (mt-10) cc_final: 0.8006 (mt-10) REVERT: R 86 MET cc_start: 0.7997 (mtm) cc_final: 0.7670 (mtp) REVERT: R 115 ASP cc_start: 0.8197 (m-30) cc_final: 0.7992 (m-30) REVERT: R 117 GLU cc_start: 0.8298 (mp0) cc_final: 0.7889 (mp0) REVERT: S 162 GLU cc_start: 0.8123 (pm20) cc_final: 0.7842 (pm20) REVERT: S 189 THR cc_start: 0.8388 (m) cc_final: 0.8139 (p) REVERT: S 194 ARG cc_start: 0.7526 (tpp80) cc_final: 0.7305 (mmm-85) REVERT: S 205 GLU cc_start: 0.8509 (tt0) cc_final: 0.8221 (tt0) REVERT: g 11 ARG cc_start: 0.8242 (mmt180) cc_final: 0.7666 (mtm110) REVERT: g 132 ARG cc_start: 0.8812 (ttp80) cc_final: 0.8439 (tmm-80) REVERT: g 152 TYR cc_start: 0.8196 (m-80) cc_final: 0.7894 (m-80) REVERT: h 23 GLU cc_start: 0.9331 (mm-30) cc_final: 0.8933 (mt-10) REVERT: h 79 MET cc_start: 0.7786 (ptp) cc_final: 0.6741 (tpt) REVERT: h 102 GLN cc_start: 0.8609 (mm-40) cc_final: 0.8399 (mm-40) REVERT: h 159 LYS cc_start: 0.8903 (mttm) cc_final: 0.7964 (tmtt) REVERT: h 171 LYS cc_start: 0.8529 (mtpt) cc_final: 0.8226 (mttp) REVERT: h 181 ASP cc_start: 0.8359 (m-30) cc_final: 0.8143 (t0) REVERT: h 186 ASP cc_start: 0.8813 (m-30) cc_final: 0.8584 (m-30) REVERT: i 41 ASP cc_start: 0.8985 (p0) cc_final: 0.8331 (p0) REVERT: i 44 LEU cc_start: 0.9131 (tp) cc_final: 0.8911 (tp) REVERT: i 109 GLN cc_start: 0.7912 (pt0) cc_final: 0.7645 (pt0) REVERT: i 149 GLN cc_start: 0.8474 (tt0) cc_final: 0.7597 (tm-30) REVERT: i 223 THR cc_start: 0.9670 (m) cc_final: 0.9386 (m) REVERT: j 8 THR cc_start: 0.8879 (m) cc_final: 0.8311 (p) REVERT: j 92 GLN cc_start: 0.8688 (tp40) cc_final: 0.8033 (tp40) REVERT: k 32 LYS cc_start: 0.8487 (mtmm) cc_final: 0.8024 (mttm) REVERT: k 78 MET cc_start: 0.8452 (ptp) cc_final: 0.7798 (ptp) REVERT: k 107 MET cc_start: 0.8072 (ttm) cc_final: 0.7633 (ttt) REVERT: k 117 SER cc_start: 0.8805 (m) cc_final: 0.8424 (p) REVERT: k 196 LYS cc_start: 0.8893 (ttpt) cc_final: 0.8590 (ttmt) REVERT: l 179 PHE cc_start: 0.8871 (m-10) cc_final: 0.8486 (m-80) REVERT: m 150 MET cc_start: 0.8225 (tmm) cc_final: 0.7990 (tmm) REVERT: m 202 ASP cc_start: 0.8198 (p0) cc_final: 0.7987 (p0) REVERT: n 39 ASP cc_start: 0.8873 (m-30) cc_final: 0.8279 (p0) REVERT: n 140 ASP cc_start: 0.8457 (m-30) cc_final: 0.8111 (m-30) REVERT: n 167 ASP cc_start: 0.8732 (t0) cc_final: 0.8394 (t0) REVERT: o 22 GLU cc_start: 0.8769 (tp30) cc_final: 0.8378 (mm-30) REVERT: o 30 ASN cc_start: 0.8232 (t0) cc_final: 0.7824 (t0) REVERT: o 82 MET cc_start: 0.8654 (mtt) cc_final: 0.8261 (mtt) REVERT: o 114 TYR cc_start: 0.8519 (m-80) cc_final: 0.8240 (m-10) REVERT: o 121 LYS cc_start: 0.8990 (ttmt) cc_final: 0.8517 (tttp) REVERT: o 127 MET cc_start: 0.7858 (mtp) cc_final: 0.7601 (ttp) REVERT: p 183 MET cc_start: 0.8317 (mmm) cc_final: 0.7735 (mmm) REVERT: p 204 MET cc_start: 0.8473 (mmm) cc_final: 0.7955 (mmm) REVERT: q 162 LYS cc_start: 0.8653 (mtpt) cc_final: 0.8329 (ttmm) REVERT: q 165 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8108 (tm-30) REVERT: q 166 GLU cc_start: 0.9314 (tm-30) cc_final: 0.9045 (tm-30) REVERT: r 191 ASN cc_start: 0.7850 (t0) cc_final: 0.7559 (t0) REVERT: s 83 MET cc_start: 0.8539 (mtp) cc_final: 0.7986 (mtp) REVERT: s 184 GLU cc_start: 0.8466 (mm-30) cc_final: 0.7857 (mt-10) REVERT: t 43 MET cc_start: 0.8757 (ttp) cc_final: 0.7642 (tmm) REVERT: t 98 SER cc_start: 0.9290 (t) cc_final: 0.9052 (p) REVERT: t 110 MET cc_start: 0.7888 (mtm) cc_final: 0.7568 (mpp) REVERT: t 117 ASP cc_start: 0.8952 (t0) cc_final: 0.8714 (t0) REVERT: t 173 MET cc_start: 0.8733 (mmm) cc_final: 0.8529 (mmm) outliers start: 391 outliers final: 178 residues processed: 1702 average time/residue: 0.9265 time to fit residues: 2749.1574 Evaluate side-chains 1333 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1130 time to evaluate : 9.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 172 ASP Chi-restraints excluded: chain U residue 355 ASN Chi-restraints excluded: chain U residue 358 ASP Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 520 MET Chi-restraints excluded: chain U residue 602 LEU Chi-restraints excluded: chain U residue 605 VAL Chi-restraints excluded: chain U residue 683 VAL Chi-restraints excluded: chain U residue 685 GLN Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 261 TYR Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 495 ARG Chi-restraints excluded: chain W residue 45 GLU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 74 CYS Chi-restraints excluded: chain W residue 82 LEU Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 171 VAL Chi-restraints excluded: chain W residue 173 THR Chi-restraints excluded: chain W residue 179 LYS Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 387 ASP Chi-restraints excluded: chain W residue 402 ILE Chi-restraints excluded: chain X residue 200 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 257 CYS Chi-restraints excluded: chain X residue 282 ARG Chi-restraints excluded: chain Y residue 17 LEU Chi-restraints excluded: chain Y residue 107 LYS Chi-restraints excluded: chain Y residue 287 LEU Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 336 ARG Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 28 LYS Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 142 GLU Chi-restraints excluded: chain Z residue 152 SER Chi-restraints excluded: chain Z residue 192 THR Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 243 GLN Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 186 LYS Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain c residue 38 LEU Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 107 MET Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 278 GLN Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 91 GLU Chi-restraints excluded: chain d residue 94 TYR Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 120 GLU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 171 LEU Chi-restraints excluded: chain d residue 181 CYS Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 471 LEU Chi-restraints excluded: chain f residue 552 ASP Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 785 ARG Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 241 ILE Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 400 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 416 VAL Chi-restraints excluded: chain B residue 61 LYS Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 365 PHE Chi-restraints excluded: chain B residue 416 ASN Chi-restraints excluded: chain C residue 88 LYS Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 338 LEU Chi-restraints excluded: chain C residue 384 GLU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 357 GLU Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain D residue 404 LYS Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 123 SER Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 170 SER Chi-restraints excluded: chain F residue 198 LEU Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain G residue 10 ASP Chi-restraints excluded: chain G residue 30 LYS Chi-restraints excluded: chain G residue 34 GLN Chi-restraints excluded: chain G residue 214 GLU Chi-restraints excluded: chain H residue 4 ARG Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 29 VAL Chi-restraints excluded: chain H residue 35 SER Chi-restraints excluded: chain H residue 50 LYS Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 212 ILE Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 74 CYS Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 11 SER Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 197 SER Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 148 CYS Chi-restraints excluded: chain L residue 161 ILE Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 177 GLU Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 17 ASP Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain T residue 215 ILE Chi-restraints excluded: chain g residue 13 ILE Chi-restraints excluded: chain g residue 210 PHE Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 240 HIS Chi-restraints excluded: chain j residue 26 VAL Chi-restraints excluded: chain j residue 85 ASN Chi-restraints excluded: chain k residue 23 GLN Chi-restraints excluded: chain l residue 12 VAL Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 177 GLU Chi-restraints excluded: chain m residue 186 CYS Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain o residue 43 CYS Chi-restraints excluded: chain p residue 75 GLU Chi-restraints excluded: chain p residue 77 LYS Chi-restraints excluded: chain q residue 27 GLN Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain s residue 68 ILE Chi-restraints excluded: chain s residue 148 LEU Chi-restraints excluded: chain t residue 45 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 664 optimal weight: 0.9980 chunk 371 optimal weight: 10.0000 chunk 995 optimal weight: 2.9990 chunk 814 optimal weight: 2.9990 chunk 329 optimal weight: 5.9990 chunk 1198 optimal weight: 7.9990 chunk 1294 optimal weight: 8.9990 chunk 1067 optimal weight: 3.9990 chunk 1188 optimal weight: 1.9990 chunk 408 optimal weight: 30.0000 chunk 961 optimal weight: 4.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 247 GLN V 257 ASN ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 198 ASN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 21 GLN Y 291 HIS Y 381 GLN Z 72 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 231 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 273 HIS Z 277 ASN ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 10 GLN a 18 GLN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 137 ASN ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 269 GLN d 15 ASN d 102 ASN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 649 HIS A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 HIS ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 171 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 222 HIS ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 262 ASN ** F 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 434 ASN ** F 436 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 96 GLN H 166 ASN K 23 GLN ** L 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 40 GLN P 173 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 29 GLN g 92 GLN h 112 GLN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 215 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 106 GLN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 168 GLN t 81 HIS Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7450 moved from start: 0.3682 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 105521 Z= 0.232 Angle : 0.687 13.829 142757 Z= 0.353 Chirality : 0.044 0.262 16246 Planarity : 0.005 0.083 18462 Dihedral : 7.401 136.588 14806 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 13.48 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.97 % Favored : 91.91 % Rotamer: Outliers : 3.41 % Allowed : 13.62 % Favored : 82.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.04 (0.07), residues: 13243 helix: -0.44 (0.07), residues: 5953 sheet: -0.95 (0.12), residues: 1902 loop : -2.52 (0.08), residues: 5388 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP r 184 HIS 0.022 0.001 HIS Y 291 PHE 0.051 0.002 PHE a 63 TYR 0.031 0.001 TYR Z 138 ARG 0.008 0.000 ARG a 178 *********************** 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 1605 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 1230 time to evaluate : 9.593 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: U 148 LYS cc_start: 0.7489 (mtmt) cc_final: 0.7070 (mmtm) REVERT: U 247 GLN cc_start: 0.5957 (mm110) cc_final: 0.5126 (tt0) REVERT: U 333 MET cc_start: 0.5966 (pmm) cc_final: 0.5559 (pmm) REVERT: U 520 MET cc_start: 0.6323 (mmm) cc_final: 0.5917 (mpp) REVERT: U 554 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8653 (tt) REVERT: U 583 MET cc_start: 0.7989 (mmm) cc_final: 0.7761 (mmp) REVERT: U 654 MET cc_start: 0.8711 (tpt) cc_final: 0.8417 (tpt) REVERT: U 748 LEU cc_start: 0.9109 (mp) cc_final: 0.8778 (mt) REVERT: U 912 ILE cc_start: 0.6709 (OUTLIER) cc_final: 0.6311 (pp) REVERT: V 176 MET cc_start: 0.8173 (tpt) cc_final: 0.7852 (tpp) REVERT: V 491 VAL cc_start: 0.9058 (t) cc_final: 0.8847 (t) REVERT: V 494 MET cc_start: 0.8071 (tmm) cc_final: 0.7870 (tmm) REVERT: W 3 ASP cc_start: 0.8303 (p0) cc_final: 0.7698 (t70) REVERT: W 10 ASP cc_start: 0.8660 (t0) cc_final: 0.8344 (m-30) REVERT: W 16 MET cc_start: 0.6589 (mmt) cc_final: 0.5779 (tpt) REVERT: W 174 TYR cc_start: 0.7449 (m-80) cc_final: 0.6681 (m-80) REVERT: W 451 MET cc_start: 0.8083 (tmm) cc_final: 0.7688 (ppp) REVERT: X 112 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8554 (tt0) REVERT: X 163 LYS cc_start: 0.8026 (tppt) cc_final: 0.7791 (mmtt) REVERT: X 198 ASN cc_start: 0.7418 (t0) cc_final: 0.7153 (t0) REVERT: X 212 MET cc_start: 0.8534 (ttm) cc_final: 0.8134 (tpp) REVERT: X 224 ASP cc_start: 0.7717 (t0) cc_final: 0.7179 (m-30) REVERT: X 233 TYR cc_start: 0.8945 (t80) cc_final: 0.8580 (t80) REVERT: X 237 GLU cc_start: 0.9088 (mm-30) cc_final: 0.8710 (mm-30) REVERT: X 278 ARG cc_start: 0.8871 (tpt90) cc_final: 0.8516 (tpt-90) REVERT: X 296 ASN cc_start: 0.8329 (t0) cc_final: 0.8109 (m-40) REVERT: X 416 ASN cc_start: 0.8908 (m-40) cc_final: 0.7990 (t0) REVERT: Y 26 LEU cc_start: 0.8514 (tp) cc_final: 0.8149 (tp) REVERT: Y 82 LYS cc_start: 0.8190 (pttt) cc_final: 0.7987 (ttmm) REVERT: Y 104 MET cc_start: 0.8926 (ptp) cc_final: 0.8091 (tpt) REVERT: Y 111 LEU cc_start: 0.9183 (mt) cc_final: 0.8904 (tt) REVERT: Y 193 ASP cc_start: 0.8149 (t0) cc_final: 0.7304 (t0) REVERT: Y 238 GLU cc_start: 0.8584 (tm-30) cc_final: 0.8307 (tm-30) REVERT: Y 336 ARG cc_start: 0.9153 (OUTLIER) cc_final: 0.8841 (mtp-110) REVERT: Z 92 VAL cc_start: 0.7974 (OUTLIER) cc_final: 0.7732 (p) REVERT: Z 115 TYR cc_start: 0.8784 (m-80) cc_final: 0.8424 (m-80) REVERT: Z 129 LYS cc_start: 0.7906 (tppt) cc_final: 0.7346 (tptp) REVERT: Z 204 LYS cc_start: 0.7935 (mptt) cc_final: 0.7565 (mttt) REVERT: Z 288 LYS cc_start: 0.7811 (mmpt) cc_final: 0.7545 (tmtt) REVERT: a 161 LYS cc_start: 0.9121 (mmmt) cc_final: 0.8912 (mmmt) REVERT: a 193 GLN cc_start: 0.7319 (OUTLIER) cc_final: 0.6744 (mp10) REVERT: b 46 GLU cc_start: 0.8566 (mp0) cc_final: 0.7967 (tm-30) REVERT: b 76 HIS cc_start: 0.8047 (m90) cc_final: 0.7703 (m-70) REVERT: b 80 PRO cc_start: 0.7198 (Cg_endo) cc_final: 0.6895 (Cg_exo) REVERT: b 90 ILE cc_start: 0.7261 (OUTLIER) cc_final: 0.6836 (tt) REVERT: b 135 LYS cc_start: 0.9310 (ttpt) cc_final: 0.9060 (tptt) REVERT: c 57 MET cc_start: 0.9459 (mtm) cc_final: 0.9179 (mtm) REVERT: c 71 ASP cc_start: 0.8299 (t0) cc_final: 0.8002 (t0) REVERT: c 97 ASP cc_start: 0.8475 (OUTLIER) cc_final: 0.8261 (p0) REVERT: c 175 ARG cc_start: 0.7448 (mtp85) cc_final: 0.6955 (mmm-85) REVERT: c 208 ARG cc_start: 0.7772 (mtp85) cc_final: 0.7004 (mtp-110) REVERT: c 270 LEU cc_start: 0.8761 (mm) cc_final: 0.8037 (mm) REVERT: c 273 LYS cc_start: 0.8589 (OUTLIER) cc_final: 0.8235 (mtmt) REVERT: c 286 GLU cc_start: 0.8934 (tp30) cc_final: 0.8711 (tm-30) REVERT: c 303 MET cc_start: 0.8115 (ttp) cc_final: 0.7867 (ttp) REVERT: d 19 CYS cc_start: 0.7870 (m) cc_final: 0.7642 (p) REVERT: d 94 TYR cc_start: 0.8339 (OUTLIER) cc_final: 0.8024 (p90) REVERT: e 1 MET cc_start: 0.1831 (pmt) cc_final: 0.0942 (mmt) REVERT: e 67 MET cc_start: 0.6679 (ppp) cc_final: 0.6058 (ppp) REVERT: f 1 MET cc_start: 0.2728 (mpp) cc_final: 0.2282 (ptm) REVERT: f 31 LYS cc_start: 0.3418 (ttmt) cc_final: 0.3179 (ttpp) REVERT: f 33 ARG cc_start: 0.5125 (mmp-170) cc_final: 0.4728 (ttp80) REVERT: f 143 ARG cc_start: 0.1928 (ttp-110) cc_final: 0.1691 (mtt180) REVERT: f 196 MET cc_start: 0.0911 (mtm) cc_final: 0.0657 (mtt) REVERT: f 270 LEU cc_start: 0.3812 (OUTLIER) cc_final: 0.3558 (mp) REVERT: f 294 MET cc_start: 0.2765 (tpt) cc_final: 0.2553 (ttp) REVERT: f 340 MET cc_start: -0.0006 (tmt) cc_final: -0.1749 (mmt) REVERT: f 416 MET cc_start: -0.1285 (tpp) cc_final: -0.1500 (tpp) REVERT: f 471 LEU cc_start: 0.4199 (OUTLIER) cc_final: 0.3522 (tt) REVERT: f 608 LYS cc_start: -0.2156 (tmmt) cc_final: -0.2512 (tptt) REVERT: f 646 MET cc_start: 0.0958 (tpt) cc_final: 0.0732 (tpt) REVERT: f 680 ARG cc_start: 0.2504 (mtt180) cc_final: 0.1476 (mtt180) REVERT: f 835 GLU cc_start: 0.0051 (pp20) cc_final: -0.0257 (pp20) REVERT: f 838 ARG cc_start: 0.1061 (OUTLIER) cc_final: -0.0931 (tpt170) REVERT: f 840 LEU cc_start: 0.2928 (OUTLIER) cc_final: 0.2710 (pp) REVERT: A 138 MET cc_start: 0.7820 (ttp) cc_final: 0.6999 (ttp) REVERT: A 262 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8796 (mm-30) REVERT: A 299 MET cc_start: 0.8788 (tmm) cc_final: 0.8402 (tmm) REVERT: A 384 GLU cc_start: 0.8254 (mt-10) cc_final: 0.7955 (mt-10) REVERT: B 130 GLU cc_start: 0.9017 (pm20) cc_final: 0.8572 (pm20) REVERT: B 142 ASP cc_start: 0.8632 (OUTLIER) cc_final: 0.8418 (p0) REVERT: B 254 GLU cc_start: 0.8724 (pt0) cc_final: 0.8428 (pt0) REVERT: B 288 ASP cc_start: 0.8727 (p0) cc_final: 0.8443 (p0) REVERT: B 316 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.8131 (mp) REVERT: B 385 MET cc_start: 0.8015 (mmm) cc_final: 0.7761 (mmm) REVERT: B 405 MET cc_start: 0.8744 (mmm) cc_final: 0.8346 (mmt) REVERT: B 420 LYS cc_start: 0.8141 (mmmt) cc_final: 0.7524 (tttp) REVERT: C 20 LEU cc_start: 0.6419 (OUTLIER) cc_final: 0.6183 (pp) REVERT: C 21 ARG cc_start: 0.7211 (mmp-170) cc_final: 0.6653 (ptp-170) REVERT: C 293 MET cc_start: 0.8856 (OUTLIER) cc_final: 0.8622 (ttm) REVERT: D 141 ASP cc_start: 0.8318 (t70) cc_final: 0.7966 (t0) REVERT: D 152 MET cc_start: 0.8024 (tpt) cc_final: 0.7632 (tpt) REVERT: D 163 MET cc_start: 0.8864 (tpp) cc_final: 0.8470 (mmt) REVERT: D 338 ARG cc_start: 0.8690 (OUTLIER) cc_final: 0.8408 (ptp-110) REVERT: D 384 MET cc_start: 0.8727 (mmm) cc_final: 0.8504 (mmt) REVERT: D 399 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.8443 (t80) REVERT: E 50 LEU cc_start: 0.8304 (OUTLIER) cc_final: 0.7853 (mp) REVERT: E 66 GLU cc_start: 0.8223 (tp30) cc_final: 0.7929 (tp30) REVERT: E 102 MET cc_start: 0.8647 (mtp) cc_final: 0.8424 (mtp) REVERT: E 108 MET cc_start: 0.8478 (mmt) cc_final: 0.8171 (mmm) REVERT: E 234 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7563 (mp0) REVERT: E 347 CYS cc_start: 0.8720 (m) cc_final: 0.8490 (m) REVERT: E 379 LYS cc_start: 0.9229 (tttt) cc_final: 0.8835 (tppt) REVERT: F 121 CYS cc_start: 0.8284 (m) cc_final: 0.7593 (m) REVERT: F 175 MET cc_start: 0.9200 (mtt) cc_final: 0.8602 (mtt) REVERT: F 196 GLN cc_start: 0.8122 (tt0) cc_final: 0.7836 (pp30) REVERT: F 206 MET cc_start: 0.9123 (tmm) cc_final: 0.8752 (mtm) REVERT: F 266 LYS cc_start: 0.8515 (ttmp) cc_final: 0.8205 (tptm) REVERT: F 270 ASP cc_start: 0.8675 (t0) cc_final: 0.8398 (t0) REVERT: F 353 GLU cc_start: 0.7432 (pp20) cc_final: 0.6924 (tm-30) REVERT: G 58 ASP cc_start: 0.7924 (m-30) cc_final: 0.7429 (p0) REVERT: G 75 ASN cc_start: 0.8030 (m-40) cc_final: 0.7384 (t0) REVERT: G 80 MET cc_start: 0.8497 (mmp) cc_final: 0.7659 (mmp) REVERT: G 83 MET cc_start: 0.7672 (ptp) cc_final: 0.7401 (ptm) REVERT: G 138 MET cc_start: 0.8305 (OUTLIER) cc_final: 0.7884 (tpp) REVERT: G 150 GLN cc_start: 0.7799 (pt0) cc_final: 0.7178 (pm20) REVERT: G 172 GLN cc_start: 0.7205 (tt0) cc_final: 0.6836 (tt0) REVERT: G 180 GLU cc_start: 0.8852 (tm-30) cc_final: 0.8592 (tm-30) REVERT: G 214 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7186 (pm20) REVERT: H 12 THR cc_start: 0.9270 (p) cc_final: 0.8961 (t) REVERT: H 50 LYS cc_start: 0.7451 (OUTLIER) cc_final: 0.6783 (ptpt) REVERT: H 51 LYS cc_start: 0.9006 (mtpp) cc_final: 0.8022 (mmtm) REVERT: H 64 LYS cc_start: 0.7697 (mmtp) cc_final: 0.7364 (mmmm) REVERT: H 103 GLU cc_start: 0.8655 (tt0) cc_final: 0.8401 (mt-10) REVERT: H 120 GLU cc_start: 0.8996 (OUTLIER) cc_final: 0.8735 (pt0) REVERT: H 121 TYR cc_start: 0.6444 (t80) cc_final: 0.6137 (t80) REVERT: I 6 ASP cc_start: 0.8788 (t70) cc_final: 0.8560 (t70) REVERT: I 89 GLU cc_start: 0.8695 (tp30) cc_final: 0.8236 (tp30) REVERT: I 90 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8643 (pt) REVERT: J 20 GLU cc_start: 0.8916 (mt-10) cc_final: 0.8476 (mp0) REVERT: J 93 SER cc_start: 0.8532 (m) cc_final: 0.8179 (p) REVERT: J 148 ASP cc_start: 0.8456 (OUTLIER) cc_final: 0.8156 (t0) REVERT: J 211 MET cc_start: 0.8003 (OUTLIER) cc_final: 0.7463 (mtp) REVERT: K 12 VAL cc_start: 0.8704 (m) cc_final: 0.8336 (t) REVERT: K 25 GLU cc_start: 0.7268 (tp30) cc_final: 0.6588 (tp30) REVERT: K 95 GLU cc_start: 0.8702 (tp30) cc_final: 0.8416 (tp30) REVERT: K 107 MET cc_start: 0.8216 (ttm) cc_final: 0.7904 (ttp) REVERT: K 157 ASP cc_start: 0.8043 (t0) cc_final: 0.7286 (t70) REVERT: K 216 GLU cc_start: 0.8865 (pm20) cc_final: 0.8115 (pm20) REVERT: L 122 ARG cc_start: 0.8283 (mmt90) cc_final: 0.8068 (mmm-85) REVERT: L 153 TYR cc_start: 0.9060 (p90) cc_final: 0.8606 (p90) REVERT: L 159 MET cc_start: 0.8686 (tpp) cc_final: 0.8296 (tpp) REVERT: L 227 ASP cc_start: 0.8354 (OUTLIER) cc_final: 0.8078 (t0) REVERT: M 49 VAL cc_start: 0.9007 (t) cc_final: 0.8655 (p) REVERT: M 67 PHE cc_start: 0.8851 (m-10) cc_final: 0.8597 (m-10) REVERT: M 106 ILE cc_start: 0.8949 (tt) cc_final: 0.8662 (tt) REVERT: M 136 MET cc_start: 0.8789 (mtp) cc_final: 0.7999 (mtm) REVERT: M 163 CYS cc_start: 0.8443 (t) cc_final: 0.7304 (p) REVERT: M 202 ASP cc_start: 0.7414 (p0) cc_final: 0.6608 (p0) REVERT: N 4 MET cc_start: 0.8429 (ttt) cc_final: 0.8126 (ttm) REVERT: N 164 MET cc_start: 0.8115 (mtp) cc_final: 0.7689 (mtp) REVERT: O 22 GLU cc_start: 0.8157 (tp30) cc_final: 0.7889 (tm-30) REVERT: O 30 ASN cc_start: 0.9296 (t0) cc_final: 0.8893 (t0) REVERT: P 4 MET cc_start: 0.9415 (mmp) cc_final: 0.9183 (mmp) REVERT: P 78 GLU cc_start: 0.8261 (mt-10) cc_final: 0.7749 (mt-10) REVERT: P 89 SER cc_start: 0.8971 (m) cc_final: 0.8583 (t) REVERT: P 106 GLU cc_start: 0.8628 (mt-10) cc_final: 0.7974 (mp0) REVERT: P 131 MET cc_start: 0.7169 (mmm) cc_final: 0.6892 (mmm) REVERT: P 165 GLU cc_start: 0.8078 (mm-30) cc_final: 0.7849 (tp30) REVERT: P 204 MET cc_start: 0.8932 (mmm) cc_final: 0.8600 (mmp) REVERT: Q 165 GLU cc_start: 0.8547 (mt-10) cc_final: 0.8124 (mt-10) REVERT: R 86 MET cc_start: 0.8059 (mtm) cc_final: 0.7594 (ptp) REVERT: R 115 ASP cc_start: 0.8392 (m-30) cc_final: 0.8162 (m-30) REVERT: R 117 GLU cc_start: 0.8360 (mp0) cc_final: 0.7911 (mp0) REVERT: R 148 GLU cc_start: 0.8383 (mm-30) cc_final: 0.7612 (mp0) REVERT: R 151 GLN cc_start: 0.8497 (mt0) cc_final: 0.8146 (mt0) REVERT: S 162 GLU cc_start: 0.8157 (pm20) cc_final: 0.7874 (pm20) REVERT: S 189 THR cc_start: 0.8365 (m) cc_final: 0.8103 (p) REVERT: T 103 MET cc_start: 0.9050 (mmm) cc_final: 0.8753 (mmm) REVERT: T 173 MET cc_start: 0.8629 (mmm) cc_final: 0.8291 (mmm) REVERT: g 11 ARG cc_start: 0.8138 (mmt180) cc_final: 0.7583 (mtm110) REVERT: g 80 MET cc_start: 0.8904 (mmm) cc_final: 0.8672 (mmm) REVERT: g 132 ARG cc_start: 0.8871 (ttp80) cc_final: 0.8558 (ttp80) REVERT: h 23 GLU cc_start: 0.9347 (mm-30) cc_final: 0.8735 (mt-10) REVERT: h 49 GLU cc_start: 0.8845 (tm-30) cc_final: 0.8469 (tp30) REVERT: h 79 MET cc_start: 0.7569 (ptp) cc_final: 0.6542 (tpt) REVERT: h 159 LYS cc_start: 0.8882 (mttm) cc_final: 0.8008 (tmtt) REVERT: h 171 LYS cc_start: 0.8548 (mtpt) cc_final: 0.8226 (mttp) REVERT: i 41 ASP cc_start: 0.8976 (p0) cc_final: 0.8358 (p0) REVERT: i 108 GLU cc_start: 0.8187 (tm-30) cc_final: 0.7785 (tm-30) REVERT: j 8 THR cc_start: 0.8703 (m) cc_final: 0.8155 (p) REVERT: j 154 HIS cc_start: 0.7017 (OUTLIER) cc_final: 0.6253 (t70) REVERT: j 215 GLN cc_start: 0.7541 (OUTLIER) cc_final: 0.7103 (mp10) REVERT: k 32 LYS cc_start: 0.8466 (mtmm) cc_final: 0.7939 (mttm) REVERT: k 78 MET cc_start: 0.8461 (ptp) cc_final: 0.7879 (ptp) REVERT: k 107 MET cc_start: 0.8070 (ttm) cc_final: 0.7627 (ttt) REVERT: k 117 SER cc_start: 0.8839 (m) cc_final: 0.8390 (p) REVERT: k 196 LYS cc_start: 0.8951 (ttpt) cc_final: 0.8654 (ttmm) REVERT: k 203 LYS cc_start: 0.9344 (tttp) cc_final: 0.8940 (tppt) REVERT: l 94 ASP cc_start: 0.8019 (p0) cc_final: 0.7709 (p0) REVERT: m 150 MET cc_start: 0.8244 (tmm) cc_final: 0.7676 (tmm) REVERT: m 177 GLU cc_start: 0.8953 (OUTLIER) cc_final: 0.8625 (mp0) REVERT: n 39 ASP cc_start: 0.8806 (m-30) cc_final: 0.8280 (p0) REVERT: n 95 MET cc_start: 0.8728 (mtp) cc_final: 0.8443 (mtp) REVERT: n 140 ASP cc_start: 0.8487 (m-30) cc_final: 0.8131 (m-30) REVERT: o 22 GLU cc_start: 0.8884 (tp30) cc_final: 0.8478 (mm-30) REVERT: o 30 ASN cc_start: 0.8235 (t0) cc_final: 0.7770 (t0) REVERT: o 64 GLU cc_start: 0.8764 (tt0) cc_final: 0.8410 (tm-30) REVERT: o 82 MET cc_start: 0.8663 (mtt) cc_final: 0.8286 (mtt) REVERT: o 114 TYR cc_start: 0.8467 (m-80) cc_final: 0.8073 (m-80) REVERT: o 121 LYS cc_start: 0.8968 (ttmt) cc_final: 0.8624 (ttmm) REVERT: o 127 MET cc_start: 0.7852 (OUTLIER) cc_final: 0.7432 (ttp) REVERT: p 146 MET cc_start: 0.8232 (OUTLIER) cc_final: 0.8012 (mtt) REVERT: p 183 MET cc_start: 0.8230 (mmm) cc_final: 0.7284 (mmm) REVERT: q 2 GLU cc_start: 0.8083 (pm20) cc_final: 0.7849 (pm20) REVERT: q 35 MET cc_start: 0.8349 (OUTLIER) cc_final: 0.8072 (mtt) REVERT: q 62 LYS cc_start: 0.8588 (mmmt) cc_final: 0.8152 (tttm) REVERT: q 158 GLU cc_start: 0.8379 (mp0) cc_final: 0.8146 (mp0) REVERT: q 162 LYS cc_start: 0.8598 (mtpt) cc_final: 0.8340 (ttmm) REVERT: q 165 GLU cc_start: 0.8526 (mt-10) cc_final: 0.8167 (tm-30) REVERT: q 166 GLU cc_start: 0.9330 (tm-30) cc_final: 0.9010 (tm-30) REVERT: r 191 ASN cc_start: 0.7797 (t0) cc_final: 0.7558 (t0) REVERT: s 107 TYR cc_start: 0.7466 (m-10) cc_final: 0.7129 (m-10) REVERT: s 184 GLU cc_start: 0.8467 (mm-30) cc_final: 0.8079 (mt-10) REVERT: t 43 MET cc_start: 0.8711 (ttp) cc_final: 0.7637 (tmm) REVERT: t 59 ASP cc_start: 0.9080 (m-30) cc_final: 0.8731 (m-30) REVERT: t 98 SER cc_start: 0.9338 (t) cc_final: 0.9088 (p) REVERT: t 110 MET cc_start: 0.7804 (mtm) cc_final: 0.7189 (mpp) REVERT: t 117 ASP cc_start: 0.8932 (t0) cc_final: 0.8642 (t0) outliers start: 375 outliers final: 189 residues processed: 1516 average time/residue: 0.9005 time to fit residues: 2380.7366 Evaluate side-chains 1300 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 1077 time to evaluate : 9.503 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 172 ASP Chi-restraints excluded: chain U residue 358 ASP Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 437 TYR Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 554 LEU Chi-restraints excluded: chain U residue 602 LEU Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain U residue 912 ILE Chi-restraints excluded: chain V residue 94 VAL Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 326 GLN Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain W residue 45 GLU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 74 CYS Chi-restraints excluded: chain W residue 118 LEU Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 171 VAL Chi-restraints excluded: chain W residue 173 THR Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 387 ASP Chi-restraints excluded: chain W residue 402 ILE Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 94 ASP Chi-restraints excluded: chain X residue 134 VAL Chi-restraints excluded: chain X residue 200 ILE Chi-restraints excluded: chain Y residue 37 VAL Chi-restraints excluded: chain Y residue 283 LYS Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 296 VAL Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 336 ARG Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 142 GLU Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 243 GLN Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain a residue 128 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 186 LYS Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 205 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain b residue 94 HIS Chi-restraints excluded: chain b residue 141 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain c residue 107 MET Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 266 THR Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain c residue 278 GLN Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 94 TYR Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 181 CYS Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 246 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 270 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 471 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 775 THR Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain f residue 840 LEU Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 61 LYS Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 269 GLU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 316 LEU Chi-restraints excluded: chain B residue 365 PHE Chi-restraints excluded: chain B residue 416 ASN Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 129 ASN Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 293 MET Chi-restraints excluded: chain C residue 351 MET Chi-restraints excluded: chain C residue 384 GLU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 213 THR Chi-restraints excluded: chain D residue 338 ARG Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 357 GLU Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 123 SER Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 170 SER Chi-restraints excluded: chain F residue 198 LEU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain G residue 30 LYS Chi-restraints excluded: chain G residue 34 GLN Chi-restraints excluded: chain G residue 138 MET Chi-restraints excluded: chain G residue 214 GLU Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 29 VAL Chi-restraints excluded: chain H residue 50 LYS Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 74 CYS Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 95 ARG Chi-restraints excluded: chain J residue 102 VAL Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 35 SER Chi-restraints excluded: chain K residue 205 VAL Chi-restraints excluded: chain L residue 12 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 156 CYS Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 177 GLU Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain Q residue 18 ASP Chi-restraints excluded: chain Q residue 39 SER Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 17 ASP Chi-restraints excluded: chain R residue 114 VAL Chi-restraints excluded: chain R residue 136 TYR Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain T residue 215 ILE Chi-restraints excluded: chain g residue 13 ILE Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 72 MET Chi-restraints excluded: chain i residue 117 ILE Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 176 LYS Chi-restraints excluded: chain i residue 207 SER Chi-restraints excluded: chain j residue 26 VAL Chi-restraints excluded: chain j residue 119 THR Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain j residue 215 GLN Chi-restraints excluded: chain k residue 23 GLN Chi-restraints excluded: chain l residue 12 VAL Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 177 GLU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain o residue 43 CYS Chi-restraints excluded: chain o residue 127 MET Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 75 GLU Chi-restraints excluded: chain p residue 77 LYS Chi-restraints excluded: chain p residue 146 MET Chi-restraints excluded: chain q residue 27 GLN Chi-restraints excluded: chain q residue 35 MET Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain s residue 68 ILE Chi-restraints excluded: chain t residue 45 VAL Chi-restraints excluded: chain t residue 167 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1183 optimal weight: 6.9990 chunk 900 optimal weight: 7.9990 chunk 621 optimal weight: 0.5980 chunk 132 optimal weight: 1.9990 chunk 571 optimal weight: 0.7980 chunk 804 optimal weight: 8.9990 chunk 1202 optimal weight: 2.9990 chunk 1273 optimal weight: 8.9990 chunk 628 optimal weight: 10.0000 chunk 1139 optimal weight: 0.9990 chunk 343 optimal weight: 0.9990 overall best weight: 1.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 247 GLN V 257 ASN ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 264 GLN ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 243 GLN ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 169 HIS ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 ASN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN f 43 GLN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 241 ASN ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 279 GLN ** D 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 307 GLN F 321 GLN H 96 GLN H 166 ASN I 53 HIS I 166 ASN K 214 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 185 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 27 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7431 moved from start: 0.4053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.083 105521 Z= 0.170 Angle : 0.645 14.900 142757 Z= 0.327 Chirality : 0.043 0.296 16246 Planarity : 0.004 0.081 18462 Dihedral : 6.853 130.984 14772 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 12.30 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.62 % Favored : 92.27 % Rotamer: Outliers : 2.91 % Allowed : 14.99 % Favored : 82.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.56 (0.07), residues: 13243 helix: 0.03 (0.07), residues: 5956 sheet: -0.62 (0.12), residues: 1879 loop : -2.41 (0.08), residues: 5408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP m 215 HIS 0.018 0.001 HIS Y 291 PHE 0.048 0.001 PHE a 63 TYR 0.040 0.001 TYR W 273 ARG 0.010 0.000 ARG F 308 *********************** 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 1532 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1212 time to evaluate : 9.652 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: U 247 GLN cc_start: 0.5898 (mm110) cc_final: 0.5153 (tt0) REVERT: U 333 MET cc_start: 0.5939 (pmm) cc_final: 0.5636 (pmm) REVERT: U 520 MET cc_start: 0.6301 (mmm) cc_final: 0.5829 (mpp) REVERT: U 554 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8815 (tt) REVERT: U 603 LEU cc_start: 0.9596 (OUTLIER) cc_final: 0.9336 (tp) REVERT: U 748 LEU cc_start: 0.9102 (mp) cc_final: 0.8661 (mt) REVERT: U 912 ILE cc_start: 0.6869 (OUTLIER) cc_final: 0.6398 (pp) REVERT: V 175 MET cc_start: 0.6826 (ptp) cc_final: 0.5184 (ptp) REVERT: V 179 LYS cc_start: 0.9531 (mtmm) cc_final: 0.9283 (mttm) REVERT: V 180 ARG cc_start: 0.9154 (mmm-85) cc_final: 0.8897 (mmm-85) REVERT: V 309 MET cc_start: 0.8854 (mmm) cc_final: 0.8646 (mmm) REVERT: V 494 MET cc_start: 0.7873 (tmm) cc_final: 0.7517 (tmm) REVERT: W 3 ASP cc_start: 0.8275 (p0) cc_final: 0.7635 (t70) REVERT: W 10 ASP cc_start: 0.8575 (t0) cc_final: 0.8271 (m-30) REVERT: W 16 MET cc_start: 0.6878 (mmt) cc_final: 0.6062 (tpt) REVERT: W 81 ASP cc_start: 0.8411 (t0) cc_final: 0.7582 (p0) REVERT: W 174 TYR cc_start: 0.7549 (m-80) cc_final: 0.6916 (m-80) REVERT: W 315 MET cc_start: 0.7738 (mmm) cc_final: 0.7536 (mmm) REVERT: W 451 MET cc_start: 0.8037 (tmm) cc_final: 0.7700 (ppp) REVERT: X 98 ASP cc_start: 0.7093 (m-30) cc_final: 0.6556 (p0) REVERT: X 112 GLU cc_start: 0.8916 (mt-10) cc_final: 0.8572 (tt0) REVERT: X 198 ASN cc_start: 0.7488 (t0) cc_final: 0.6892 (t0) REVERT: X 212 MET cc_start: 0.8494 (ttm) cc_final: 0.8093 (tpp) REVERT: X 224 ASP cc_start: 0.7591 (t0) cc_final: 0.6938 (m-30) REVERT: X 233 TYR cc_start: 0.8959 (t80) cc_final: 0.8615 (t80) REVERT: X 237 GLU cc_start: 0.9063 (mm-30) cc_final: 0.8657 (mm-30) REVERT: X 253 TYR cc_start: 0.7156 (m-80) cc_final: 0.6860 (m-80) REVERT: X 278 ARG cc_start: 0.8876 (tpt90) cc_final: 0.8396 (ttt180) REVERT: X 296 ASN cc_start: 0.8298 (t0) cc_final: 0.8077 (m-40) REVERT: X 416 ASN cc_start: 0.8919 (m-40) cc_final: 0.8054 (t0) REVERT: Y 26 LEU cc_start: 0.8586 (tp) cc_final: 0.8260 (tp) REVERT: Y 48 ASN cc_start: 0.5534 (OUTLIER) cc_final: 0.5207 (t0) REVERT: Y 104 MET cc_start: 0.8963 (ptp) cc_final: 0.8059 (tpt) REVERT: Y 105 MET cc_start: 0.7593 (tmm) cc_final: 0.7371 (tmm) REVERT: Y 111 LEU cc_start: 0.9202 (mt) cc_final: 0.8896 (tt) REVERT: Y 193 ASP cc_start: 0.8237 (t0) cc_final: 0.7403 (t0) REVERT: Y 225 TYR cc_start: 0.9139 (m-10) cc_final: 0.8917 (m-10) REVERT: Y 238 GLU cc_start: 0.8602 (tm-30) cc_final: 0.8281 (tm-30) REVERT: Z 34 ARG cc_start: 0.6107 (ttp-170) cc_final: 0.5534 (tmm-80) REVERT: Z 92 VAL cc_start: 0.7876 (OUTLIER) cc_final: 0.7629 (p) REVERT: Z 115 TYR cc_start: 0.8851 (m-80) cc_final: 0.8576 (m-80) REVERT: Z 129 LYS cc_start: 0.7812 (tppt) cc_final: 0.7178 (tptp) REVERT: Z 194 GLN cc_start: 0.9366 (mm-40) cc_final: 0.8443 (mp10) REVERT: Z 204 LYS cc_start: 0.8093 (mptt) cc_final: 0.7385 (mtmt) REVERT: Z 224 HIS cc_start: 0.8487 (m-70) cc_final: 0.8183 (m90) REVERT: Z 239 ASP cc_start: 0.6565 (t0) cc_final: 0.4675 (t0) REVERT: a 98 GLU cc_start: 0.8600 (OUTLIER) cc_final: 0.8177 (pp20) REVERT: a 154 ARG cc_start: 0.9203 (mmp-170) cc_final: 0.8471 (mtm110) REVERT: a 161 LYS cc_start: 0.9140 (mmmt) cc_final: 0.8915 (mmmt) REVERT: a 193 GLN cc_start: 0.7493 (OUTLIER) cc_final: 0.7124 (mp10) REVERT: a 238 TYR cc_start: 0.7987 (m-80) cc_final: 0.7764 (m-80) REVERT: a 268 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.8583 (mm) REVERT: b 1 MET cc_start: 0.7217 (pmm) cc_final: 0.6842 (pmm) REVERT: b 46 GLU cc_start: 0.8564 (mp0) cc_final: 0.8100 (tm-30) REVERT: b 67 ASP cc_start: 0.5288 (OUTLIER) cc_final: 0.5022 (p0) REVERT: b 76 HIS cc_start: 0.8036 (m90) cc_final: 0.7675 (m-70) REVERT: b 80 PRO cc_start: 0.7228 (Cg_endo) cc_final: 0.6928 (Cg_exo) REVERT: b 90 ILE cc_start: 0.7443 (OUTLIER) cc_final: 0.7106 (tt) REVERT: b 135 LYS cc_start: 0.9231 (ttpt) cc_final: 0.8876 (tptt) REVERT: c 57 MET cc_start: 0.9445 (mtm) cc_final: 0.9050 (mtm) REVERT: c 71 ASP cc_start: 0.8269 (t0) cc_final: 0.7782 (t0) REVERT: c 208 ARG cc_start: 0.7714 (mtp85) cc_final: 0.7461 (mtp85) REVERT: c 216 MET cc_start: 0.8920 (ttm) cc_final: 0.8358 (tpp) REVERT: c 273 LYS cc_start: 0.8775 (OUTLIER) cc_final: 0.8494 (mtmt) REVERT: c 278 GLN cc_start: 0.8652 (OUTLIER) cc_final: 0.8291 (tm-30) REVERT: c 286 GLU cc_start: 0.8956 (tp30) cc_final: 0.8739 (tm-30) REVERT: d 94 TYR cc_start: 0.8348 (OUTLIER) cc_final: 0.8019 (p90) REVERT: d 255 MET cc_start: 0.8390 (tmm) cc_final: 0.8184 (tmm) REVERT: e 1 MET cc_start: 0.1813 (pmt) cc_final: 0.0964 (mmt) REVERT: e 49 GLU cc_start: 0.8597 (tp30) cc_final: 0.8181 (tp30) REVERT: f 1 MET cc_start: 0.2478 (mpp) cc_final: 0.2110 (ptm) REVERT: f 149 GLU cc_start: 0.5309 (tp30) cc_final: 0.5048 (mt-10) REVERT: f 294 MET cc_start: 0.2029 (tpt) cc_final: 0.1633 (ttp) REVERT: f 297 MET cc_start: -0.0885 (ptp) cc_final: -0.1132 (ptp) REVERT: f 340 MET cc_start: 0.0011 (tmt) cc_final: -0.1864 (ptp) REVERT: f 416 MET cc_start: -0.1071 (tpp) cc_final: -0.1298 (tpp) REVERT: f 471 LEU cc_start: 0.3947 (OUTLIER) cc_final: 0.3452 (tt) REVERT: f 477 MET cc_start: 0.2913 (mmm) cc_final: 0.2502 (mmm) REVERT: f 680 ARG cc_start: 0.2197 (mtt180) cc_final: 0.1139 (mtt180) REVERT: f 825 MET cc_start: -0.1625 (ptp) cc_final: -0.3569 (mmm) REVERT: f 838 ARG cc_start: 0.0745 (OUTLIER) cc_final: -0.1135 (tpt170) REVERT: A 138 MET cc_start: 0.7872 (ttp) cc_final: 0.6998 (ttp) REVERT: A 262 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8793 (mm-30) REVERT: A 292 ASP cc_start: 0.7856 (t70) cc_final: 0.7349 (t70) REVERT: A 299 MET cc_start: 0.8795 (tmm) cc_final: 0.8403 (tmm) REVERT: A 312 ARG cc_start: 0.8499 (OUTLIER) cc_final: 0.7403 (ptt-90) REVERT: A 384 GLU cc_start: 0.8376 (mt-10) cc_final: 0.8056 (mt-10) REVERT: A 394 MET cc_start: 0.9127 (mmt) cc_final: 0.8684 (mmm) REVERT: B 130 GLU cc_start: 0.9026 (pm20) cc_final: 0.8531 (pm20) REVERT: B 142 ASP cc_start: 0.8692 (OUTLIER) cc_final: 0.8441 (p0) REVERT: B 164 MET cc_start: 0.7855 (tmm) cc_final: 0.7576 (tmm) REVERT: B 254 GLU cc_start: 0.8672 (pt0) cc_final: 0.8356 (pt0) REVERT: B 288 ASP cc_start: 0.8723 (p0) cc_final: 0.8386 (p0) REVERT: B 405 MET cc_start: 0.8914 (mmm) cc_final: 0.8399 (mmt) REVERT: B 420 LYS cc_start: 0.8168 (mmmt) cc_final: 0.7573 (tttp) REVERT: C 391 MET cc_start: 0.7710 (mmm) cc_final: 0.5693 (tmm) REVERT: D 141 ASP cc_start: 0.8312 (t70) cc_final: 0.8041 (t0) REVERT: D 163 MET cc_start: 0.8864 (tpp) cc_final: 0.8459 (mmt) REVERT: D 332 GLU cc_start: 0.8362 (OUTLIER) cc_final: 0.7860 (tm-30) REVERT: D 338 ARG cc_start: 0.8724 (OUTLIER) cc_final: 0.8425 (ptp-110) REVERT: D 399 PHE cc_start: 0.8759 (OUTLIER) cc_final: 0.8420 (t80) REVERT: E 50 LEU cc_start: 0.8226 (OUTLIER) cc_final: 0.7720 (mp) REVERT: E 66 GLU cc_start: 0.8179 (tp30) cc_final: 0.7890 (tp30) REVERT: E 234 GLU cc_start: 0.8150 (mm-30) cc_final: 0.7613 (mp0) REVERT: E 277 MET cc_start: 0.7967 (mtt) cc_final: 0.7640 (mtm) REVERT: E 347 CYS cc_start: 0.8690 (m) cc_final: 0.8471 (m) REVERT: E 355 ILE cc_start: 0.8228 (OUTLIER) cc_final: 0.7963 (mt) REVERT: E 379 LYS cc_start: 0.9216 (tttt) cc_final: 0.8830 (tppt) REVERT: F 121 CYS cc_start: 0.8492 (m) cc_final: 0.7848 (m) REVERT: F 196 GLN cc_start: 0.8113 (tt0) cc_final: 0.7763 (pp30) REVERT: F 255 GLN cc_start: 0.8920 (tp40) cc_final: 0.8569 (tp40) REVERT: F 266 LYS cc_start: 0.8528 (ttmp) cc_final: 0.8215 (tptm) REVERT: F 270 ASP cc_start: 0.8714 (t0) cc_final: 0.8400 (t0) REVERT: F 353 GLU cc_start: 0.7410 (pp20) cc_final: 0.6873 (tm-30) REVERT: G 58 ASP cc_start: 0.7908 (m-30) cc_final: 0.7467 (p0) REVERT: G 75 ASN cc_start: 0.8011 (m-40) cc_final: 0.7396 (t0) REVERT: G 80 MET cc_start: 0.8510 (mmp) cc_final: 0.7765 (mmp) REVERT: G 83 MET cc_start: 0.7207 (ptp) cc_final: 0.6648 (ptm) REVERT: G 138 MET cc_start: 0.8297 (OUTLIER) cc_final: 0.7870 (tpp) REVERT: G 150 GLN cc_start: 0.7742 (pt0) cc_final: 0.7097 (pm20) REVERT: G 172 GLN cc_start: 0.7336 (tt0) cc_final: 0.6982 (tt0) REVERT: G 180 GLU cc_start: 0.9004 (tm-30) cc_final: 0.8717 (tm-30) REVERT: G 193 GLN cc_start: 0.8877 (mt0) cc_final: 0.8474 (mt0) REVERT: H 12 THR cc_start: 0.9286 (p) cc_final: 0.8996 (m) REVERT: H 51 LYS cc_start: 0.8971 (mtpp) cc_final: 0.7941 (mmtm) REVERT: H 64 LYS cc_start: 0.7696 (mmtp) cc_final: 0.7387 (mmmm) REVERT: H 70 LYS cc_start: 0.9310 (OUTLIER) cc_final: 0.9086 (ttmm) REVERT: H 87 VAL cc_start: 0.7689 (t) cc_final: 0.7485 (t) REVERT: H 103 GLU cc_start: 0.8519 (tt0) cc_final: 0.8004 (mt-10) REVERT: H 120 GLU cc_start: 0.9016 (OUTLIER) cc_final: 0.8739 (pt0) REVERT: H 121 TYR cc_start: 0.6474 (t80) cc_final: 0.6069 (t80) REVERT: H 209 GLU cc_start: 0.7801 (tp30) cc_final: 0.7266 (tp30) REVERT: I 6 ASP cc_start: 0.8793 (t70) cc_final: 0.8585 (t70) REVERT: I 57 ASP cc_start: 0.7631 (m-30) cc_final: 0.7386 (m-30) REVERT: I 72 MET cc_start: 0.6000 (mtp) cc_final: 0.5478 (mtp) REVERT: I 89 GLU cc_start: 0.8637 (tp30) cc_final: 0.8149 (tp30) REVERT: I 90 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8604 (pt) REVERT: J 56 GLU cc_start: 0.8151 (pm20) cc_final: 0.7418 (tm-30) REVERT: J 93 SER cc_start: 0.8322 (m) cc_final: 0.7937 (p) REVERT: J 105 GLU cc_start: 0.8308 (tm-30) cc_final: 0.7992 (tm-30) REVERT: J 146 GLN cc_start: 0.8518 (tm-30) cc_final: 0.7522 (tm-30) REVERT: J 148 ASP cc_start: 0.8541 (OUTLIER) cc_final: 0.8323 (t0) REVERT: J 211 MET cc_start: 0.8025 (OUTLIER) cc_final: 0.7504 (mtp) REVERT: J 224 GLU cc_start: 0.9056 (mp0) cc_final: 0.8471 (mp0) REVERT: K 12 VAL cc_start: 0.8762 (m) cc_final: 0.8414 (t) REVERT: K 25 GLU cc_start: 0.6893 (tp30) cc_final: 0.6456 (tp30) REVERT: K 71 ASP cc_start: 0.8072 (t0) cc_final: 0.7626 (t0) REVERT: K 95 GLU cc_start: 0.8665 (tp30) cc_final: 0.8264 (tp30) REVERT: K 157 ASP cc_start: 0.7959 (t0) cc_final: 0.7173 (t0) REVERT: K 216 GLU cc_start: 0.8764 (pm20) cc_final: 0.8467 (pm20) REVERT: L 24 TYR cc_start: 0.8651 (m-80) cc_final: 0.8248 (m-80) REVERT: L 123 TYR cc_start: 0.8079 (t80) cc_final: 0.7608 (t80) REVERT: L 153 TYR cc_start: 0.9076 (p90) cc_final: 0.8641 (p90) REVERT: L 159 MET cc_start: 0.8666 (tpp) cc_final: 0.7950 (tpp) REVERT: L 227 ASP cc_start: 0.8339 (OUTLIER) cc_final: 0.8102 (t0) REVERT: M 67 PHE cc_start: 0.8835 (m-10) cc_final: 0.8248 (m-10) REVERT: M 106 ILE cc_start: 0.8949 (tt) cc_final: 0.8671 (tt) REVERT: M 117 MET cc_start: 0.8938 (mmp) cc_final: 0.8628 (mmm) REVERT: M 136 MET cc_start: 0.8715 (mtp) cc_final: 0.7906 (mtm) REVERT: M 163 CYS cc_start: 0.8444 (t) cc_final: 0.7306 (p) REVERT: M 202 ASP cc_start: 0.7553 (p0) cc_final: 0.6773 (p0) REVERT: N 4 MET cc_start: 0.8442 (ttt) cc_final: 0.8211 (ttm) REVERT: N 98 ILE cc_start: 0.8895 (mm) cc_final: 0.8404 (tp) REVERT: N 164 MET cc_start: 0.8094 (mtp) cc_final: 0.7657 (mtp) REVERT: O 22 GLU cc_start: 0.8314 (tp30) cc_final: 0.8009 (tm-30) REVERT: O 30 ASN cc_start: 0.9204 (t0) cc_final: 0.8773 (t0) REVERT: P 4 MET cc_start: 0.9397 (mmp) cc_final: 0.9162 (mmp) REVERT: P 34 MET cc_start: 0.8402 (tmm) cc_final: 0.8062 (tmm) REVERT: P 78 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.7890 (mt-10) REVERT: P 106 GLU cc_start: 0.8614 (mt-10) cc_final: 0.7992 (mp0) REVERT: P 131 MET cc_start: 0.7141 (mmm) cc_final: 0.6872 (mmm) REVERT: P 165 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7853 (tp30) REVERT: P 204 MET cc_start: 0.8920 (mmm) cc_final: 0.8583 (mmp) REVERT: Q 3 TYR cc_start: 0.8065 (t80) cc_final: 0.7858 (t80) REVERT: Q 165 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8145 (mt-10) REVERT: R 115 ASP cc_start: 0.8434 (m-30) cc_final: 0.8199 (m-30) REVERT: R 117 GLU cc_start: 0.8389 (mp0) cc_final: 0.7901 (mp0) REVERT: R 147 LEU cc_start: 0.9415 (mp) cc_final: 0.9142 (mp) REVERT: R 148 GLU cc_start: 0.8417 (mm-30) cc_final: 0.7569 (mp0) REVERT: R 151 GLN cc_start: 0.8479 (mt0) cc_final: 0.8163 (mt0) REVERT: R 154 ASP cc_start: 0.7984 (m-30) cc_final: 0.7701 (t0) REVERT: S 18 GLU cc_start: 0.7977 (tm-30) cc_final: 0.7619 (tm-30) REVERT: S 162 GLU cc_start: 0.8265 (pm20) cc_final: 0.8003 (pm20) REVERT: S 189 THR cc_start: 0.8308 (m) cc_final: 0.8093 (p) REVERT: S 194 ARG cc_start: 0.7485 (tpp80) cc_final: 0.7055 (tpp80) REVERT: S 205 GLU cc_start: 0.8586 (tt0) cc_final: 0.8239 (tt0) REVERT: T 173 MET cc_start: 0.8567 (mmm) cc_final: 0.8144 (mmt) REVERT: g 11 ARG cc_start: 0.8127 (mmt180) cc_final: 0.7584 (mtm110) REVERT: g 90 GLN cc_start: 0.9240 (tt0) cc_final: 0.8979 (tt0) REVERT: g 131 MET cc_start: 0.8565 (mpp) cc_final: 0.8126 (mpp) REVERT: g 132 ARG cc_start: 0.8766 (ttp80) cc_final: 0.8519 (tmm-80) REVERT: h 49 GLU cc_start: 0.8801 (tm-30) cc_final: 0.8333 (tp30) REVERT: h 79 MET cc_start: 0.7399 (ptp) cc_final: 0.6509 (tpt) REVERT: h 159 LYS cc_start: 0.8860 (mttm) cc_final: 0.8037 (tmtt) REVERT: h 171 LYS cc_start: 0.8520 (mtpt) cc_final: 0.8151 (mttp) REVERT: i 41 ASP cc_start: 0.8993 (p0) cc_final: 0.8413 (p0) REVERT: i 108 GLU cc_start: 0.8135 (tm-30) cc_final: 0.7829 (tm-30) REVERT: i 207 SER cc_start: 0.8865 (OUTLIER) cc_final: 0.8567 (p) REVERT: j 154 HIS cc_start: 0.6921 (OUTLIER) cc_final: 0.6175 (t70) REVERT: k 32 LYS cc_start: 0.8587 (mtmm) cc_final: 0.8122 (mttm) REVERT: k 78 MET cc_start: 0.8534 (ptp) cc_final: 0.8156 (ptm) REVERT: k 107 MET cc_start: 0.8075 (ttm) cc_final: 0.7629 (ttt) REVERT: k 117 SER cc_start: 0.8795 (m) cc_final: 0.8337 (p) REVERT: k 157 ASP cc_start: 0.7328 (t0) cc_final: 0.6963 (t0) REVERT: k 196 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8611 (ttmm) REVERT: k 203 LYS cc_start: 0.9312 (tttp) cc_final: 0.8871 (tppt) REVERT: k 206 MET cc_start: 0.8280 (ptp) cc_final: 0.7974 (ptp) REVERT: l 94 ASP cc_start: 0.7993 (p0) cc_final: 0.7787 (p0) REVERT: m 150 MET cc_start: 0.8265 (tmm) cc_final: 0.7682 (tmm) REVERT: m 177 GLU cc_start: 0.9007 (OUTLIER) cc_final: 0.8724 (mp0) REVERT: n 39 ASP cc_start: 0.8866 (m-30) cc_final: 0.8311 (p0) REVERT: n 95 MET cc_start: 0.8691 (mtp) cc_final: 0.8416 (mtp) REVERT: n 140 ASP cc_start: 0.8458 (m-30) cc_final: 0.8106 (m-30) REVERT: o 22 GLU cc_start: 0.8860 (tp30) cc_final: 0.8554 (tm-30) REVERT: o 30 ASN cc_start: 0.8259 (t0) cc_final: 0.7742 (t0) REVERT: o 64 GLU cc_start: 0.8663 (tt0) cc_final: 0.8360 (tm-30) REVERT: o 82 MET cc_start: 0.8639 (mtt) cc_final: 0.8268 (mtt) REVERT: o 114 TYR cc_start: 0.8416 (m-80) cc_final: 0.8005 (m-80) REVERT: o 121 LYS cc_start: 0.8965 (ttmt) cc_final: 0.8469 (tttp) REVERT: o 127 MET cc_start: 0.7759 (OUTLIER) cc_final: 0.7386 (ttp) REVERT: o 135 MET cc_start: 0.8304 (tpp) cc_final: 0.7782 (tpp) REVERT: p 144 GLU cc_start: 0.7823 (mp0) cc_final: 0.7615 (mp0) REVERT: p 183 MET cc_start: 0.8223 (mmm) cc_final: 0.7094 (mmm) REVERT: q 2 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7653 (mp0) REVERT: q 62 LYS cc_start: 0.8529 (mmmt) cc_final: 0.8095 (tttm) REVERT: q 162 LYS cc_start: 0.8570 (mtpt) cc_final: 0.8346 (ttmm) REVERT: q 165 GLU cc_start: 0.8490 (mt-10) cc_final: 0.8152 (tm-30) REVERT: q 166 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9099 (tm-30) REVERT: r 191 ASN cc_start: 0.7706 (t0) cc_final: 0.7473 (t0) REVERT: s 184 GLU cc_start: 0.8433 (mm-30) cc_final: 0.7843 (mt-10) REVERT: t 43 MET cc_start: 0.8461 (ttp) cc_final: 0.7671 (tmm) REVERT: t 59 ASP cc_start: 0.8908 (m-30) cc_final: 0.8450 (m-30) REVERT: t 98 SER cc_start: 0.9330 (t) cc_final: 0.9077 (p) REVERT: t 110 MET cc_start: 0.7687 (mtm) cc_final: 0.7474 (mpp) REVERT: t 117 ASP cc_start: 0.8945 (t0) cc_final: 0.8633 (t0) outliers start: 320 outliers final: 176 residues processed: 1455 average time/residue: 0.9057 time to fit residues: 2294.3751 Evaluate side-chains 1276 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 1065 time to evaluate : 9.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 172 ASP Chi-restraints excluded: chain U residue 184 CYS Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 437 TYR Chi-restraints excluded: chain U residue 554 LEU Chi-restraints excluded: chain U residue 556 MET Chi-restraints excluded: chain U residue 602 LEU Chi-restraints excluded: chain U residue 603 LEU Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain U residue 683 VAL Chi-restraints excluded: chain U residue 685 GLN Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain U residue 912 ILE Chi-restraints excluded: chain V residue 94 VAL Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 326 GLN Chi-restraints excluded: chain W residue 46 THR Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 130 MET Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 173 THR Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 402 ILE Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 94 ASP Chi-restraints excluded: chain X residue 134 VAL Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 147 ASP Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain a residue 128 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 268 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 67 ASP Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain b residue 94 HIS Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 78 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain c residue 278 GLN Chi-restraints excluded: chain c residue 308 VAL Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 94 TYR Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 181 CYS Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 216 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 471 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 269 GLU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 365 PHE Chi-restraints excluded: chain B residue 416 ASN Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 332 GLU Chi-restraints excluded: chain D residue 338 ARG Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 123 SER Chi-restraints excluded: chain E residue 143 ARG Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 170 SER Chi-restraints excluded: chain F residue 198 LEU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain G residue 30 LYS Chi-restraints excluded: chain G residue 138 MET Chi-restraints excluded: chain H residue 4 ARG Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 70 LYS Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 74 CYS Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 164 ILE Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 102 VAL Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 35 SER Chi-restraints excluded: chain K residue 205 VAL Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 177 GLU Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain P residue 78 GLU Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 35 ILE Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain R residue 136 TYR Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain T residue 75 GLU Chi-restraints excluded: chain T residue 127 MET Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain g residue 13 ILE Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 50 ILE Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 72 MET Chi-restraints excluded: chain i residue 117 ILE Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 176 LYS Chi-restraints excluded: chain i residue 207 SER Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain l residue 12 VAL Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain m residue 177 GLU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain o residue 127 MET Chi-restraints excluded: chain p residue 77 LYS Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain q residue 27 GLN Chi-restraints excluded: chain q residue 70 ARG Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain s residue 148 LEU Chi-restraints excluded: chain t residue 45 VAL Chi-restraints excluded: chain t residue 192 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1060 optimal weight: 9.9990 chunk 722 optimal weight: 0.1980 chunk 18 optimal weight: 0.2980 chunk 947 optimal weight: 8.9990 chunk 525 optimal weight: 8.9990 chunk 1086 optimal weight: 20.0000 chunk 879 optimal weight: 5.9990 chunk 1 optimal weight: 7.9990 chunk 650 optimal weight: 0.9980 chunk 1142 optimal weight: 8.9990 chunk 321 optimal weight: 30.0000 overall best weight: 3.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 247 GLN ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 102 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 128 ASN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 81 ASN B 314 ASN ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 196 GLN G 33 ASN H 166 ASN I 166 ASN L 4 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 157 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN T 89 HIS g 34 GLN ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 112 GLN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 GLN ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 152 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 185 ASN m 32 ASN n 77 HIS ** o 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 168 GLN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7472 moved from start: 0.4378 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 105521 Z= 0.247 Angle : 0.657 14.585 142757 Z= 0.334 Chirality : 0.044 0.289 16246 Planarity : 0.004 0.075 18462 Dihedral : 6.654 130.193 14748 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 12.98 Ramachandran Plot: Outliers : 0.11 % Allowed : 8.16 % Favored : 91.73 % Rotamer: Outliers : 3.53 % Allowed : 15.18 % Favored : 81.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.35 (0.07), residues: 13243 helix: 0.23 (0.07), residues: 6000 sheet: -0.58 (0.12), residues: 1903 loop : -2.35 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP X 225 HIS 0.010 0.001 HIS Z 22 PHE 0.041 0.002 PHE a 63 TYR 0.040 0.001 TYR W 273 ARG 0.012 0.000 ARG Y 297 *********************** 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 1463 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 389 poor density : 1074 time to evaluate : 9.773 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 188 MET cc_start: 0.8540 (tpt) cc_final: 0.8251 (tpt) REVERT: U 247 GLN cc_start: 0.5960 (mm110) cc_final: 0.5144 (tt0) REVERT: U 333 MET cc_start: 0.6126 (pmm) cc_final: 0.5832 (pmm) REVERT: U 520 MET cc_start: 0.6454 (mmm) cc_final: 0.4815 (mtp) REVERT: U 584 TYR cc_start: 0.8634 (OUTLIER) cc_final: 0.8297 (m-10) REVERT: U 603 LEU cc_start: 0.9612 (OUTLIER) cc_final: 0.9368 (tp) REVERT: U 654 MET cc_start: 0.8686 (tpt) cc_final: 0.8192 (tpp) REVERT: U 748 LEU cc_start: 0.9154 (mp) cc_final: 0.8745 (mt) REVERT: U 912 ILE cc_start: 0.6877 (OUTLIER) cc_final: 0.6364 (pp) REVERT: V 175 MET cc_start: 0.6672 (ptp) cc_final: 0.6337 (ptp) REVERT: V 176 MET cc_start: 0.8071 (tpp) cc_final: 0.7847 (tpp) REVERT: V 210 CYS cc_start: 0.8410 (OUTLIER) cc_final: 0.7768 (p) REVERT: V 494 MET cc_start: 0.7631 (tmm) cc_final: 0.7163 (tmm) REVERT: W 3 ASP cc_start: 0.8225 (p0) cc_final: 0.7590 (t70) REVERT: W 16 MET cc_start: 0.6875 (mmt) cc_final: 0.6077 (tpt) REVERT: W 45 GLU cc_start: 0.7522 (OUTLIER) cc_final: 0.7101 (pm20) REVERT: W 60 MET cc_start: 0.7653 (ptt) cc_final: 0.7364 (ptt) REVERT: W 148 THR cc_start: 0.7099 (OUTLIER) cc_final: 0.6886 (t) REVERT: W 173 THR cc_start: 0.5401 (OUTLIER) cc_final: 0.4388 (p) REVERT: W 174 TYR cc_start: 0.7523 (m-80) cc_final: 0.6645 (m-80) REVERT: W 230 MET cc_start: 0.9105 (tpp) cc_final: 0.8657 (tpp) REVERT: W 387 ASP cc_start: 0.8982 (OUTLIER) cc_final: 0.8218 (p0) REVERT: X 198 ASN cc_start: 0.7707 (t0) cc_final: 0.6994 (t0) REVERT: X 212 MET cc_start: 0.8563 (ttm) cc_final: 0.8114 (tpp) REVERT: X 224 ASP cc_start: 0.7611 (t0) cc_final: 0.6941 (m-30) REVERT: X 233 TYR cc_start: 0.8955 (t80) cc_final: 0.8618 (t80) REVERT: X 237 GLU cc_start: 0.9145 (mm-30) cc_final: 0.8726 (mm-30) REVERT: X 278 ARG cc_start: 0.8928 (tpt90) cc_final: 0.8488 (ttt180) REVERT: X 296 ASN cc_start: 0.8449 (t0) cc_final: 0.8148 (m-40) REVERT: X 416 ASN cc_start: 0.8857 (m-40) cc_final: 0.8127 (t0) REVERT: Y 26 LEU cc_start: 0.8706 (tp) cc_final: 0.8340 (tp) REVERT: Y 104 MET cc_start: 0.9111 (ptp) cc_final: 0.7953 (tpt) REVERT: Y 105 MET cc_start: 0.7502 (tmm) cc_final: 0.7068 (ttm) REVERT: Y 111 LEU cc_start: 0.9229 (mt) cc_final: 0.8963 (tt) REVERT: Y 193 ASP cc_start: 0.8400 (t0) cc_final: 0.7541 (t0) REVERT: Y 211 TYR cc_start: 0.6040 (p90) cc_final: 0.5473 (p90) REVERT: Y 231 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8552 (pp) REVERT: Y 238 GLU cc_start: 0.8626 (tm-30) cc_final: 0.8275 (tm-30) REVERT: Z 34 ARG cc_start: 0.6312 (OUTLIER) cc_final: 0.5690 (tmm-80) REVERT: Z 78 MET cc_start: 0.8611 (tpt) cc_final: 0.8005 (tpp) REVERT: Z 81 MET cc_start: 0.8924 (mtm) cc_final: 0.8101 (mtm) REVERT: Z 92 VAL cc_start: 0.8134 (OUTLIER) cc_final: 0.7920 (p) REVERT: Z 115 TYR cc_start: 0.8903 (m-80) cc_final: 0.8620 (m-80) REVERT: Z 129 LYS cc_start: 0.7811 (tppt) cc_final: 0.7506 (tptp) REVERT: Z 288 LYS cc_start: 0.7864 (mmmt) cc_final: 0.7619 (tmtt) REVERT: a 98 GLU cc_start: 0.8645 (OUTLIER) cc_final: 0.8206 (pp20) REVERT: a 193 GLN cc_start: 0.7435 (OUTLIER) cc_final: 0.7005 (mp10) REVERT: a 238 TYR cc_start: 0.7981 (m-80) cc_final: 0.7720 (m-10) REVERT: b 67 ASP cc_start: 0.5291 (OUTLIER) cc_final: 0.5045 (p0) REVERT: b 76 HIS cc_start: 0.8026 (m90) cc_final: 0.7680 (m-70) REVERT: b 80 PRO cc_start: 0.7319 (Cg_endo) cc_final: 0.7031 (Cg_exo) REVERT: b 90 ILE cc_start: 0.7319 (OUTLIER) cc_final: 0.7000 (tt) REVERT: b 135 LYS cc_start: 0.9189 (ttpt) cc_final: 0.8838 (tptt) REVERT: c 57 MET cc_start: 0.9500 (mtm) cc_final: 0.9277 (mtm) REVERT: c 71 ASP cc_start: 0.8673 (t0) cc_final: 0.8223 (t70) REVERT: c 167 MET cc_start: 0.7280 (tpp) cc_final: 0.7070 (tpp) REVERT: c 216 MET cc_start: 0.8920 (ttm) cc_final: 0.8430 (tpp) REVERT: c 273 LYS cc_start: 0.8824 (OUTLIER) cc_final: 0.8462 (mtmt) REVERT: c 278 GLN cc_start: 0.8616 (OUTLIER) cc_final: 0.8284 (pp30) REVERT: d 1 MET cc_start: 0.5148 (tpt) cc_final: 0.4872 (tmm) REVERT: d 255 MET cc_start: 0.8283 (tmm) cc_final: 0.8025 (tmm) REVERT: e 1 MET cc_start: 0.1539 (pmt) cc_final: 0.0706 (mmt) REVERT: e 49 GLU cc_start: 0.8503 (tp30) cc_final: 0.7989 (tp30) REVERT: f 1 MET cc_start: 0.2461 (mpp) cc_final: 0.2135 (ptm) REVERT: f 26 GLU cc_start: 0.0485 (OUTLIER) cc_final: 0.0273 (tt0) REVERT: f 131 MET cc_start: 0.3459 (tmm) cc_final: 0.3130 (tmm) REVERT: f 140 LEU cc_start: 0.3276 (OUTLIER) cc_final: 0.2730 (mt) REVERT: f 149 GLU cc_start: 0.5220 (tp30) cc_final: 0.4968 (mt-10) REVERT: f 294 MET cc_start: 0.2026 (tpt) cc_final: 0.1677 (ttp) REVERT: f 340 MET cc_start: -0.0182 (tmt) cc_final: -0.1717 (ptp) REVERT: f 416 MET cc_start: -0.0914 (tpp) cc_final: -0.1139 (tpp) REVERT: f 471 LEU cc_start: 0.4421 (OUTLIER) cc_final: 0.3965 (tt) REVERT: f 477 MET cc_start: 0.2734 (mmm) cc_final: 0.2334 (mmm) REVERT: f 680 ARG cc_start: 0.2434 (mtt180) cc_final: 0.1302 (mtt180) REVERT: f 838 ARG cc_start: 0.0768 (OUTLIER) cc_final: -0.1118 (tpt170) REVERT: A 138 MET cc_start: 0.7970 (ttp) cc_final: 0.7133 (ttp) REVERT: A 262 GLU cc_start: 0.9040 (mm-30) cc_final: 0.8781 (mm-30) REVERT: A 299 MET cc_start: 0.8779 (tmm) cc_final: 0.8356 (tmm) REVERT: A 384 GLU cc_start: 0.8327 (mt-10) cc_final: 0.7999 (mt-10) REVERT: A 411 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8010 (tm-30) REVERT: B 130 GLU cc_start: 0.8976 (pm20) cc_final: 0.8423 (pm20) REVERT: B 142 ASP cc_start: 0.8734 (OUTLIER) cc_final: 0.8483 (p0) REVERT: B 164 MET cc_start: 0.7753 (tmm) cc_final: 0.6943 (ppp) REVERT: B 254 GLU cc_start: 0.8718 (pt0) cc_final: 0.8488 (pt0) REVERT: B 288 ASP cc_start: 0.8744 (p0) cc_final: 0.8513 (p0) REVERT: B 405 MET cc_start: 0.9004 (mmm) cc_final: 0.8536 (mmm) REVERT: B 420 LYS cc_start: 0.8247 (mmmt) cc_final: 0.7938 (tttp) REVERT: C 214 VAL cc_start: 0.8641 (OUTLIER) cc_final: 0.8401 (m) REVERT: D 141 ASP cc_start: 0.8317 (t70) cc_final: 0.8041 (t0) REVERT: D 153 MET cc_start: 0.7795 (tpp) cc_final: 0.7498 (tpp) REVERT: D 338 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.8414 (ptp-110) REVERT: D 399 PHE cc_start: 0.8747 (OUTLIER) cc_final: 0.8417 (t80) REVERT: E 50 LEU cc_start: 0.8240 (OUTLIER) cc_final: 0.7687 (mp) REVERT: E 66 GLU cc_start: 0.8299 (tp30) cc_final: 0.7980 (tp30) REVERT: E 234 GLU cc_start: 0.8208 (mm-30) cc_final: 0.7699 (mp0) REVERT: E 277 MET cc_start: 0.7978 (mtt) cc_final: 0.7666 (mtm) REVERT: E 347 CYS cc_start: 0.8667 (m) cc_final: 0.8449 (m) REVERT: E 352 MET cc_start: 0.9261 (tpp) cc_final: 0.9025 (mmm) REVERT: E 379 LYS cc_start: 0.9215 (tttt) cc_final: 0.8841 (tppt) REVERT: F 121 CYS cc_start: 0.8337 (m) cc_final: 0.7618 (m) REVERT: F 175 MET cc_start: 0.9062 (mtt) cc_final: 0.8834 (mtm) REVERT: F 196 GLN cc_start: 0.8265 (tt0) cc_final: 0.7761 (pp30) REVERT: F 255 GLN cc_start: 0.8938 (tp40) cc_final: 0.8576 (tp40) REVERT: F 266 LYS cc_start: 0.8639 (ttmp) cc_final: 0.8262 (tptm) REVERT: F 342 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8807 (tt) REVERT: F 353 GLU cc_start: 0.7551 (pp20) cc_final: 0.6954 (tm-30) REVERT: G 58 ASP cc_start: 0.7956 (m-30) cc_final: 0.7625 (p0) REVERT: G 75 ASN cc_start: 0.8039 (m-40) cc_final: 0.7396 (t0) REVERT: G 83 MET cc_start: 0.7415 (ptp) cc_final: 0.6783 (ptm) REVERT: G 150 GLN cc_start: 0.7742 (pt0) cc_final: 0.7145 (pm20) REVERT: G 172 GLN cc_start: 0.7212 (tt0) cc_final: 0.6810 (tt0) REVERT: G 180 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8752 (tm-30) REVERT: H 50 LYS cc_start: 0.7484 (OUTLIER) cc_final: 0.6926 (ptpt) REVERT: H 64 LYS cc_start: 0.7742 (mmtp) cc_final: 0.7365 (mmmm) REVERT: H 103 GLU cc_start: 0.8579 (tt0) cc_final: 0.8084 (mt-10) REVERT: H 120 GLU cc_start: 0.9045 (OUTLIER) cc_final: 0.8762 (pt0) REVERT: H 121 TYR cc_start: 0.6456 (t80) cc_final: 0.5935 (t80) REVERT: I 6 ASP cc_start: 0.8845 (t70) cc_final: 0.8552 (t70) REVERT: I 57 ASP cc_start: 0.7592 (m-30) cc_final: 0.7383 (m-30) REVERT: I 89 GLU cc_start: 0.8627 (tp30) cc_final: 0.8146 (tp30) REVERT: I 90 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8605 (pt) REVERT: J 93 SER cc_start: 0.8391 (m) cc_final: 0.8073 (p) REVERT: J 105 GLU cc_start: 0.8474 (tm-30) cc_final: 0.8196 (tm-30) REVERT: J 148 ASP cc_start: 0.8608 (OUTLIER) cc_final: 0.8328 (t0) REVERT: J 211 MET cc_start: 0.8111 (OUTLIER) cc_final: 0.7766 (mtp) REVERT: J 224 GLU cc_start: 0.9071 (mp0) cc_final: 0.8434 (mp0) REVERT: K 25 GLU cc_start: 0.7163 (tp30) cc_final: 0.6818 (tp30) REVERT: K 71 ASP cc_start: 0.8122 (t0) cc_final: 0.7601 (t0) REVERT: K 95 GLU cc_start: 0.8697 (tp30) cc_final: 0.8121 (tp30) REVERT: K 157 ASP cc_start: 0.8136 (t0) cc_final: 0.7242 (t70) REVERT: K 216 GLU cc_start: 0.8821 (pm20) cc_final: 0.8286 (pm20) REVERT: L 24 TYR cc_start: 0.8754 (m-80) cc_final: 0.8527 (m-80) REVERT: L 180 MET cc_start: 0.9418 (mmm) cc_final: 0.8896 (mmm) REVERT: L 227 ASP cc_start: 0.8361 (OUTLIER) cc_final: 0.8122 (t0) REVERT: M 67 PHE cc_start: 0.8860 (m-10) cc_final: 0.8248 (m-10) REVERT: M 106 ILE cc_start: 0.9002 (tt) cc_final: 0.8730 (tt) REVERT: M 117 MET cc_start: 0.8968 (mmp) cc_final: 0.8643 (mmm) REVERT: M 136 MET cc_start: 0.8848 (mtp) cc_final: 0.8126 (mtm) REVERT: M 163 CYS cc_start: 0.8434 (t) cc_final: 0.7369 (p) REVERT: M 202 ASP cc_start: 0.7584 (p0) cc_final: 0.6807 (p0) REVERT: N 4 MET cc_start: 0.8547 (ttt) cc_final: 0.8339 (ttm) REVERT: N 164 MET cc_start: 0.8108 (mtp) cc_final: 0.7682 (mtp) REVERT: O 22 GLU cc_start: 0.8414 (tp30) cc_final: 0.7845 (tm-30) REVERT: O 30 ASN cc_start: 0.9226 (t0) cc_final: 0.8730 (t0) REVERT: P 34 MET cc_start: 0.8447 (tmm) cc_final: 0.8183 (tmm) REVERT: P 78 GLU cc_start: 0.8518 (mt-10) cc_final: 0.7981 (mt-10) REVERT: P 97 GLU cc_start: 0.7157 (mt-10) cc_final: 0.6800 (mt-10) REVERT: P 106 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8078 (mp0) REVERT: P 131 MET cc_start: 0.7065 (mmm) cc_final: 0.6784 (mmm) REVERT: P 165 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7957 (tp30) REVERT: P 204 MET cc_start: 0.8946 (mmm) cc_final: 0.8557 (mmp) REVERT: Q 3 TYR cc_start: 0.8206 (t80) cc_final: 0.7923 (t80) REVERT: Q 165 GLU cc_start: 0.8608 (mt-10) cc_final: 0.8173 (mt-10) REVERT: R 115 ASP cc_start: 0.8398 (m-30) cc_final: 0.8035 (m-30) REVERT: R 117 GLU cc_start: 0.8419 (mp0) cc_final: 0.7958 (mp0) REVERT: R 148 GLU cc_start: 0.8445 (mm-30) cc_final: 0.7613 (mp0) REVERT: R 151 GLN cc_start: 0.8514 (mt0) cc_final: 0.8161 (mt0) REVERT: S 18 GLU cc_start: 0.8088 (tm-30) cc_final: 0.7729 (tm-30) REVERT: S 162 GLU cc_start: 0.8320 (pm20) cc_final: 0.8055 (pm20) REVERT: T 103 MET cc_start: 0.9034 (mmm) cc_final: 0.8798 (mmm) REVERT: T 173 MET cc_start: 0.8659 (mmm) cc_final: 0.8242 (mmt) REVERT: g 11 ARG cc_start: 0.8189 (mmt180) cc_final: 0.7643 (mtm110) REVERT: g 131 MET cc_start: 0.8588 (mpp) cc_final: 0.8163 (mpp) REVERT: g 132 ARG cc_start: 0.8758 (ttp80) cc_final: 0.8470 (tmm-80) REVERT: h 49 GLU cc_start: 0.8746 (tm-30) cc_final: 0.8208 (tp30) REVERT: h 79 MET cc_start: 0.7437 (ptp) cc_final: 0.6530 (tpt) REVERT: h 159 LYS cc_start: 0.8880 (mttm) cc_final: 0.8067 (tmtt) REVERT: h 171 LYS cc_start: 0.8581 (mtpt) cc_final: 0.8212 (mttp) REVERT: i 41 ASP cc_start: 0.8831 (p0) cc_final: 0.8329 (p0) REVERT: i 108 GLU cc_start: 0.8291 (tm-30) cc_final: 0.7981 (tm-30) REVERT: i 175 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8946 (mm) REVERT: j 92 GLN cc_start: 0.8630 (tp40) cc_final: 0.7934 (tp40) REVERT: j 118 TYR cc_start: 0.8134 (OUTLIER) cc_final: 0.7667 (t80) REVERT: j 154 HIS cc_start: 0.7016 (OUTLIER) cc_final: 0.6226 (t70) REVERT: k 18 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.8126 (mm-30) REVERT: k 32 LYS cc_start: 0.8576 (mtmm) cc_final: 0.8110 (mttm) REVERT: k 78 MET cc_start: 0.8563 (ptp) cc_final: 0.8037 (ptp) REVERT: k 107 MET cc_start: 0.8092 (ttm) cc_final: 0.7640 (ttt) REVERT: k 156 MET cc_start: 0.9314 (tmm) cc_final: 0.8503 (tmm) REVERT: k 165 CYS cc_start: 0.8214 (m) cc_final: 0.7743 (t) REVERT: k 196 LYS cc_start: 0.8983 (ttpt) cc_final: 0.8644 (ttmm) REVERT: k 203 LYS cc_start: 0.9373 (tttp) cc_final: 0.8966 (tppt) REVERT: m 150 MET cc_start: 0.8314 (tmm) cc_final: 0.7752 (tmm) REVERT: m 177 GLU cc_start: 0.8954 (OUTLIER) cc_final: 0.8508 (mp0) REVERT: n 32 ASP cc_start: 0.8440 (p0) cc_final: 0.7365 (t0) REVERT: n 39 ASP cc_start: 0.8768 (m-30) cc_final: 0.8216 (p0) REVERT: n 95 MET cc_start: 0.8732 (mtp) cc_final: 0.8473 (mtp) REVERT: n 140 ASP cc_start: 0.8358 (m-30) cc_final: 0.7944 (m-30) REVERT: o 22 GLU cc_start: 0.8885 (tp30) cc_final: 0.8572 (tm-30) REVERT: o 30 ASN cc_start: 0.8257 (t0) cc_final: 0.7724 (t0) REVERT: o 64 GLU cc_start: 0.8810 (tt0) cc_final: 0.8520 (tm-30) REVERT: o 82 MET cc_start: 0.8670 (mtt) cc_final: 0.8290 (mtt) REVERT: o 114 TYR cc_start: 0.8399 (m-80) cc_final: 0.7954 (m-80) REVERT: o 121 LYS cc_start: 0.8971 (ttmt) cc_final: 0.8537 (tttp) REVERT: o 127 MET cc_start: 0.7915 (OUTLIER) cc_final: 0.7511 (ttp) REVERT: o 135 MET cc_start: 0.8364 (tpp) cc_final: 0.7761 (tpp) REVERT: p 144 GLU cc_start: 0.7810 (mp0) cc_final: 0.7511 (mp0) REVERT: p 183 MET cc_start: 0.8327 (mmm) cc_final: 0.7631 (mmt) REVERT: p 204 MET cc_start: 0.8769 (mmm) cc_final: 0.8099 (mmm) REVERT: q 2 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7650 (mp0) REVERT: q 35 MET cc_start: 0.8451 (OUTLIER) cc_final: 0.8222 (mtt) REVERT: q 158 GLU cc_start: 0.8333 (mp0) cc_final: 0.8070 (mp0) REVERT: q 165 GLU cc_start: 0.8537 (mt-10) cc_final: 0.8173 (tm-30) REVERT: q 166 GLU cc_start: 0.9405 (tm-30) cc_final: 0.9083 (tm-30) REVERT: s 184 GLU cc_start: 0.8507 (mm-30) cc_final: 0.7891 (mt-10) REVERT: t 43 MET cc_start: 0.8717 (ttp) cc_final: 0.7657 (tmm) REVERT: t 59 ASP cc_start: 0.8916 (m-30) cc_final: 0.8433 (m-30) REVERT: t 110 MET cc_start: 0.7739 (mtm) cc_final: 0.7453 (mpp) REVERT: t 117 ASP cc_start: 0.8937 (t0) cc_final: 0.8598 (t0) REVERT: t 214 MET cc_start: 0.7721 (mtt) cc_final: 0.7236 (tmm) outliers start: 389 outliers final: 242 residues processed: 1374 average time/residue: 0.9048 time to fit residues: 2184.4506 Evaluate side-chains 1293 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 283 poor density : 1010 time to evaluate : 9.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 172 ASP Chi-restraints excluded: chain U residue 184 CYS Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 410 VAL Chi-restraints excluded: chain U residue 437 TYR Chi-restraints excluded: chain U residue 584 TYR Chi-restraints excluded: chain U residue 602 LEU Chi-restraints excluded: chain U residue 603 LEU Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain U residue 683 VAL Chi-restraints excluded: chain U residue 685 GLN Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain U residue 912 ILE Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 210 CYS Chi-restraints excluded: chain V residue 222 ASP Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 254 LEU Chi-restraints excluded: chain V residue 302 TYR Chi-restraints excluded: chain V residue 326 GLN Chi-restraints excluded: chain V residue 350 GLN Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 403 ILE Chi-restraints excluded: chain W residue 45 GLU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 74 CYS Chi-restraints excluded: chain W residue 118 LEU Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 173 THR Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 387 ASP Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 45 VAL Chi-restraints excluded: chain X residue 94 ASP Chi-restraints excluded: chain X residue 134 VAL Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 200 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 257 CYS Chi-restraints excluded: chain X residue 261 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain Y residue 37 VAL Chi-restraints excluded: chain Y residue 112 CYS Chi-restraints excluded: chain Y residue 231 LEU Chi-restraints excluded: chain Y residue 277 VAL Chi-restraints excluded: chain Y residue 283 LYS Chi-restraints excluded: chain Y residue 286 TRP Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 34 ARG Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 144 VAL Chi-restraints excluded: chain Z residue 145 HIS Chi-restraints excluded: chain Z residue 147 ASP Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 121 LEU Chi-restraints excluded: chain a residue 128 LEU Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 67 ASP Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain b residue 94 HIS Chi-restraints excluded: chain b residue 141 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 78 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 266 THR Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain c residue 278 GLN Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 42 LYS Chi-restraints excluded: chain d residue 49 ILE Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 85 TYR Chi-restraints excluded: chain d residue 94 TYR Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 181 CYS Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 216 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 471 LEU Chi-restraints excluded: chain f residue 686 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain f residue 862 ILE Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 269 GLU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 365 PHE Chi-restraints excluded: chain B residue 416 ASN Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 129 ASN Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 213 THR Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 338 ARG Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 123 SER Chi-restraints excluded: chain E residue 135 ILE Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 170 SER Chi-restraints excluded: chain F residue 198 LEU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain G residue 10 ASP Chi-restraints excluded: chain G residue 30 LYS Chi-restraints excluded: chain H residue 4 ARG Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 29 VAL Chi-restraints excluded: chain H residue 50 LYS Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain H residue 206 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 74 CYS Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 164 ILE Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 102 VAL Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 35 SER Chi-restraints excluded: chain K residue 79 SER Chi-restraints excluded: chain K residue 205 VAL Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 12 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 156 CYS Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 177 GLU Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 127 ILE Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain Q residue 18 ASP Chi-restraints excluded: chain Q residue 39 SER Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 88 LEU Chi-restraints excluded: chain Q residue 100 VAL Chi-restraints excluded: chain Q residue 102 LEU Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain R residue 136 TYR Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 127 MET Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain g residue 13 ILE Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 50 ILE Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain h residue 44 VAL Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain i residue 6 ASP Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 72 MET Chi-restraints excluded: chain i residue 117 ILE Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 175 LEU Chi-restraints excluded: chain i residue 176 LYS Chi-restraints excluded: chain i residue 207 SER Chi-restraints excluded: chain j residue 26 VAL Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain k residue 18 GLU Chi-restraints excluded: chain k residue 23 GLN Chi-restraints excluded: chain l residue 12 VAL Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain m residue 177 GLU Chi-restraints excluded: chain m residue 186 CYS Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain o residue 43 CYS Chi-restraints excluded: chain o residue 127 MET Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 75 GLU Chi-restraints excluded: chain p residue 77 LYS Chi-restraints excluded: chain p residue 106 GLU Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain q residue 35 MET Chi-restraints excluded: chain q residue 70 ARG Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain s residue 148 LEU Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 45 VAL Chi-restraints excluded: chain t residue 167 ASP Chi-restraints excluded: chain t residue 192 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 428 optimal weight: 0.0000 chunk 1146 optimal weight: 0.9990 chunk 251 optimal weight: 40.0000 chunk 747 optimal weight: 0.3980 chunk 314 optimal weight: 9.9990 chunk 1274 optimal weight: 8.9990 chunk 1057 optimal weight: 20.0000 chunk 589 optimal weight: 1.9990 chunk 105 optimal weight: 8.9990 chunk 421 optimal weight: 0.9980 chunk 668 optimal weight: 40.0000 overall best weight: 0.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 777 HIS ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 84 ASN ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 36 ASN ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 254 GLN H 166 ASN I 166 ASN L 4 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 GLN ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 185 ASN ** o 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 27 GLN q 168 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7443 moved from start: 0.4578 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.059 105521 Z= 0.159 Angle : 0.628 15.092 142757 Z= 0.316 Chirality : 0.043 0.290 16246 Planarity : 0.004 0.072 18462 Dihedral : 6.426 125.049 14748 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 12.09 Ramachandran Plot: Outliers : 0.10 % Allowed : 7.59 % Favored : 92.31 % Rotamer: Outliers : 2.99 % Allowed : 16.05 % Favored : 80.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.13 (0.07), residues: 13243 helix: 0.43 (0.07), residues: 6019 sheet: -0.45 (0.12), residues: 1902 loop : -2.27 (0.08), residues: 5322 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP X 225 HIS 0.009 0.001 HIS Z 22 PHE 0.036 0.001 PHE a 63 TYR 0.037 0.001 TYR W 273 ARG 0.009 0.000 ARG h 113 *********************** 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 1473 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1144 time to evaluate : 9.690 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: U 188 MET cc_start: 0.8423 (tpt) cc_final: 0.8074 (tpt) REVERT: U 247 GLN cc_start: 0.5934 (mm110) cc_final: 0.5274 (tt0) REVERT: U 333 MET cc_start: 0.6152 (pmm) cc_final: 0.5862 (pmm) REVERT: U 520 MET cc_start: 0.6417 (mmm) cc_final: 0.4894 (mtp) REVERT: U 584 TYR cc_start: 0.8530 (OUTLIER) cc_final: 0.8086 (m-10) REVERT: U 654 MET cc_start: 0.8758 (tpt) cc_final: 0.8254 (tpp) REVERT: U 748 LEU cc_start: 0.9165 (mp) cc_final: 0.8767 (mt) REVERT: U 912 ILE cc_start: 0.6920 (OUTLIER) cc_final: 0.6568 (tt) REVERT: V 176 MET cc_start: 0.7870 (tpp) cc_final: 0.7639 (tpp) REVERT: V 180 ARG cc_start: 0.9182 (mmm160) cc_final: 0.8804 (mmm-85) REVERT: V 210 CYS cc_start: 0.8399 (OUTLIER) cc_final: 0.7794 (p) REVERT: V 494 MET cc_start: 0.7600 (tmm) cc_final: 0.7155 (tmm) REVERT: W 3 ASP cc_start: 0.8145 (p0) cc_final: 0.7505 (t0) REVERT: W 16 MET cc_start: 0.6843 (mmt) cc_final: 0.5842 (tpt) REVERT: W 45 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7151 (pm20) REVERT: W 60 MET cc_start: 0.7538 (ptt) cc_final: 0.7288 (ptt) REVERT: W 73 MET cc_start: 0.7056 (OUTLIER) cc_final: 0.6839 (mpp) REVERT: W 148 THR cc_start: 0.7162 (OUTLIER) cc_final: 0.6953 (t) REVERT: W 174 TYR cc_start: 0.7237 (m-80) cc_final: 0.6685 (m-80) REVERT: W 193 CYS cc_start: 0.8334 (m) cc_final: 0.7984 (t) REVERT: W 230 MET cc_start: 0.9081 (tpp) cc_final: 0.8667 (tpp) REVERT: W 451 MET cc_start: 0.8123 (tmm) cc_final: 0.7565 (ppp) REVERT: X 143 TYR cc_start: 0.7557 (t80) cc_final: 0.7247 (t80) REVERT: X 160 MET cc_start: 0.6241 (ptm) cc_final: 0.5916 (ptm) REVERT: X 198 ASN cc_start: 0.7674 (t0) cc_final: 0.7004 (t0) REVERT: X 224 ASP cc_start: 0.7336 (t0) cc_final: 0.6703 (m-30) REVERT: X 225 TRP cc_start: 0.7555 (m-10) cc_final: 0.7307 (m-10) REVERT: X 233 TYR cc_start: 0.8914 (t80) cc_final: 0.8559 (t80) REVERT: X 237 GLU cc_start: 0.9146 (mm-30) cc_final: 0.8712 (mm-30) REVERT: X 278 ARG cc_start: 0.8909 (tpt90) cc_final: 0.8438 (ttt180) REVERT: X 296 ASN cc_start: 0.8432 (t0) cc_final: 0.8137 (m-40) REVERT: X 416 ASN cc_start: 0.8998 (m-40) cc_final: 0.8140 (t0) REVERT: Y 26 LEU cc_start: 0.8685 (tp) cc_final: 0.8317 (tp) REVERT: Y 48 ASN cc_start: 0.6459 (OUTLIER) cc_final: 0.5710 (t0) REVERT: Y 104 MET cc_start: 0.9152 (ptp) cc_final: 0.8897 (ppp) REVERT: Y 111 LEU cc_start: 0.9238 (mt) cc_final: 0.9033 (tt) REVERT: Y 193 ASP cc_start: 0.8414 (t0) cc_final: 0.7584 (t0) REVERT: Y 238 GLU cc_start: 0.8659 (tm-30) cc_final: 0.8419 (tm-30) REVERT: Z 34 ARG cc_start: 0.6315 (ttp-170) cc_final: 0.5983 (tmm-80) REVERT: Z 92 VAL cc_start: 0.8019 (OUTLIER) cc_final: 0.7812 (p) REVERT: Z 115 TYR cc_start: 0.8931 (m-80) cc_final: 0.8683 (m-80) REVERT: Z 129 LYS cc_start: 0.7901 (tppt) cc_final: 0.7491 (tptp) REVERT: Z 288 LYS cc_start: 0.7764 (mmmt) cc_final: 0.7523 (tmtt) REVERT: a 87 MET cc_start: 0.6980 (ptt) cc_final: 0.6555 (ppp) REVERT: a 98 GLU cc_start: 0.8604 (OUTLIER) cc_final: 0.8226 (pp20) REVERT: a 193 GLN cc_start: 0.7597 (OUTLIER) cc_final: 0.7217 (mp10) REVERT: a 268 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8646 (mm) REVERT: b 67 ASP cc_start: 0.5250 (OUTLIER) cc_final: 0.4990 (p0) REVERT: b 70 ARG cc_start: 0.8125 (mmm-85) cc_final: 0.7511 (mmm-85) REVERT: b 76 HIS cc_start: 0.8008 (m90) cc_final: 0.7656 (m-70) REVERT: b 90 ILE cc_start: 0.7401 (OUTLIER) cc_final: 0.6986 (tt) REVERT: b 135 LYS cc_start: 0.9202 (ttpt) cc_final: 0.8886 (tptt) REVERT: c 57 MET cc_start: 0.9418 (mtm) cc_final: 0.9013 (mtm) REVERT: c 71 ASP cc_start: 0.8748 (t0) cc_final: 0.8275 (t70) REVERT: c 175 ARG cc_start: 0.7541 (mtp85) cc_final: 0.7163 (mmm-85) REVERT: c 216 MET cc_start: 0.8915 (ttm) cc_final: 0.8380 (tpp) REVERT: c 273 LYS cc_start: 0.8750 (OUTLIER) cc_final: 0.8474 (mtmt) REVERT: c 278 GLN cc_start: 0.8609 (OUTLIER) cc_final: 0.8302 (pp30) REVERT: d 9 TRP cc_start: 0.6717 (OUTLIER) cc_final: 0.5428 (p-90) REVERT: d 65 ARG cc_start: 0.8523 (tpt90) cc_final: 0.8242 (tpt90) REVERT: d 67 ASP cc_start: 0.7475 (t0) cc_final: 0.7083 (p0) REVERT: d 94 TYR cc_start: 0.8288 (OUTLIER) cc_final: 0.8000 (p90) REVERT: d 255 MET cc_start: 0.8294 (tmm) cc_final: 0.8023 (tmm) REVERT: e 1 MET cc_start: 0.1954 (pmt) cc_final: 0.0930 (mmt) REVERT: e 49 GLU cc_start: 0.8494 (tp30) cc_final: 0.8023 (tp30) REVERT: f 1 MET cc_start: 0.2459 (mpp) cc_final: 0.2131 (ptm) REVERT: f 131 MET cc_start: 0.3408 (tmm) cc_final: 0.2940 (tmm) REVERT: f 140 LEU cc_start: 0.3292 (OUTLIER) cc_final: 0.2924 (mt) REVERT: f 149 GLU cc_start: 0.4759 (tp30) cc_final: 0.4478 (mt-10) REVERT: f 294 MET cc_start: 0.2015 (tpt) cc_final: 0.1674 (tpp) REVERT: f 340 MET cc_start: -0.0017 (tmt) cc_final: -0.1828 (ptp) REVERT: f 416 MET cc_start: -0.0934 (tpp) cc_final: -0.1146 (tpp) REVERT: f 471 LEU cc_start: 0.4093 (OUTLIER) cc_final: 0.3748 (tt) REVERT: f 477 MET cc_start: 0.3096 (mmm) cc_final: 0.2781 (mmm) REVERT: f 680 ARG cc_start: 0.2110 (mtt180) cc_final: 0.1045 (mtt180) REVERT: f 825 MET cc_start: -0.1864 (ptp) cc_final: -0.2209 (ptt) REVERT: f 838 ARG cc_start: 0.0862 (OUTLIER) cc_final: -0.1018 (tpt170) REVERT: A 138 MET cc_start: 0.7937 (ttp) cc_final: 0.7140 (ttp) REVERT: A 262 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8762 (mm-30) REVERT: A 299 MET cc_start: 0.8858 (tmm) cc_final: 0.8535 (tmm) REVERT: A 312 ARG cc_start: 0.8342 (OUTLIER) cc_final: 0.7618 (ptt-90) REVERT: A 384 GLU cc_start: 0.8267 (mt-10) cc_final: 0.7938 (mt-10) REVERT: A 411 GLU cc_start: 0.8874 (mm-30) cc_final: 0.8070 (tm-30) REVERT: B 130 GLU cc_start: 0.8926 (pm20) cc_final: 0.8355 (pm20) REVERT: B 142 ASP cc_start: 0.8670 (OUTLIER) cc_final: 0.8405 (p0) REVERT: B 164 MET cc_start: 0.7701 (tmm) cc_final: 0.7014 (ppp) REVERT: B 254 GLU cc_start: 0.8674 (pt0) cc_final: 0.8162 (pt0) REVERT: B 288 ASP cc_start: 0.8734 (p0) cc_final: 0.8449 (p0) REVERT: B 405 MET cc_start: 0.8980 (mmm) cc_final: 0.8515 (mmm) REVERT: B 420 LYS cc_start: 0.8245 (mmmt) cc_final: 0.7665 (tttp) REVERT: C 24 TYR cc_start: 0.6874 (t80) cc_final: 0.6492 (t80) REVERT: C 127 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8785 (pp) REVERT: C 391 MET cc_start: 0.7514 (mmm) cc_final: 0.5739 (tmm) REVERT: D 73 LEU cc_start: 0.9402 (OUTLIER) cc_final: 0.9194 (tt) REVERT: D 141 ASP cc_start: 0.8287 (t70) cc_final: 0.7959 (t0) REVERT: D 338 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.8416 (ptp-110) REVERT: D 399 PHE cc_start: 0.8735 (OUTLIER) cc_final: 0.8429 (t80) REVERT: E 50 LEU cc_start: 0.8154 (OUTLIER) cc_final: 0.7708 (mt) REVERT: E 66 GLU cc_start: 0.8200 (tp30) cc_final: 0.7924 (tp30) REVERT: E 143 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.7862 (tmm-80) REVERT: E 144 GLU cc_start: 0.7681 (OUTLIER) cc_final: 0.7391 (mp0) REVERT: E 234 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7667 (mp0) REVERT: E 277 MET cc_start: 0.7871 (mtt) cc_final: 0.7511 (mtm) REVERT: E 347 CYS cc_start: 0.8675 (m) cc_final: 0.8429 (m) REVERT: E 352 MET cc_start: 0.9199 (tpp) cc_final: 0.8985 (mmm) REVERT: E 379 LYS cc_start: 0.9122 (tttt) cc_final: 0.8854 (tppt) REVERT: F 121 CYS cc_start: 0.8405 (m) cc_final: 0.7784 (m) REVERT: F 196 GLN cc_start: 0.8128 (tt0) cc_final: 0.7765 (pp30) REVERT: F 206 MET cc_start: 0.8546 (mtm) cc_final: 0.8247 (mtt) REVERT: F 255 GLN cc_start: 0.8966 (tp40) cc_final: 0.8630 (tp40) REVERT: F 266 LYS cc_start: 0.8615 (ttmp) cc_final: 0.8246 (tptm) REVERT: F 270 ASP cc_start: 0.8649 (t0) cc_final: 0.8396 (t0) REVERT: F 342 LEU cc_start: 0.9110 (pp) cc_final: 0.8805 (tt) REVERT: F 353 GLU cc_start: 0.7491 (pp20) cc_final: 0.6877 (tm-30) REVERT: G 58 ASP cc_start: 0.7912 (m-30) cc_final: 0.7609 (p0) REVERT: G 75 ASN cc_start: 0.8009 (m-40) cc_final: 0.7388 (t0) REVERT: G 83 MET cc_start: 0.7288 (ptp) cc_final: 0.6800 (ptm) REVERT: G 144 ASP cc_start: 0.8723 (m-30) cc_final: 0.8036 (m-30) REVERT: G 150 GLN cc_start: 0.7755 (pt0) cc_final: 0.7338 (pt0) REVERT: G 172 GLN cc_start: 0.7277 (tt0) cc_final: 0.6908 (tt0) REVERT: G 180 GLU cc_start: 0.9064 (tm-30) cc_final: 0.8749 (tm-30) REVERT: H 50 LYS cc_start: 0.7443 (OUTLIER) cc_final: 0.6573 (ptpt) REVERT: H 51 LYS cc_start: 0.8914 (mtpp) cc_final: 0.7802 (mmtm) REVERT: H 64 LYS cc_start: 0.7648 (mmtp) cc_final: 0.7366 (mmmm) REVERT: H 70 LYS cc_start: 0.9296 (OUTLIER) cc_final: 0.9013 (ttmm) REVERT: H 87 VAL cc_start: 0.7891 (t) cc_final: 0.7667 (t) REVERT: H 103 GLU cc_start: 0.8546 (tt0) cc_final: 0.8030 (mt-10) REVERT: H 120 GLU cc_start: 0.9047 (OUTLIER) cc_final: 0.8764 (pt0) REVERT: H 121 TYR cc_start: 0.6226 (t80) cc_final: 0.5656 (t80) REVERT: I 6 ASP cc_start: 0.8860 (t70) cc_final: 0.8601 (t70) REVERT: I 89 GLU cc_start: 0.8659 (tp30) cc_final: 0.8161 (tp30) REVERT: I 90 LEU cc_start: 0.8828 (OUTLIER) cc_final: 0.8582 (pt) REVERT: J 56 GLU cc_start: 0.7989 (pm20) cc_final: 0.7318 (tm-30) REVERT: J 93 SER cc_start: 0.8205 (m) cc_final: 0.7766 (p) REVERT: J 148 ASP cc_start: 0.8612 (OUTLIER) cc_final: 0.8333 (t0) REVERT: J 211 MET cc_start: 0.8083 (OUTLIER) cc_final: 0.7802 (mtp) REVERT: K 25 GLU cc_start: 0.7133 (tp30) cc_final: 0.6538 (tp30) REVERT: K 29 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7825 (mm-30) REVERT: K 71 ASP cc_start: 0.8205 (t0) cc_final: 0.7582 (t0) REVERT: K 95 GLU cc_start: 0.8645 (tp30) cc_final: 0.8077 (tp30) REVERT: K 107 MET cc_start: 0.7171 (ttm) cc_final: 0.5798 (ttm) REVERT: K 157 ASP cc_start: 0.8103 (t0) cc_final: 0.7487 (t0) REVERT: K 216 GLU cc_start: 0.8796 (pm20) cc_final: 0.8523 (pm20) REVERT: L 6 TYR cc_start: 0.8845 (m-80) cc_final: 0.8326 (m-80) REVERT: L 153 TYR cc_start: 0.9038 (p90) cc_final: 0.8530 (p90) REVERT: L 159 MET cc_start: 0.8728 (tpp) cc_final: 0.8060 (tpp) REVERT: L 180 MET cc_start: 0.9381 (mmm) cc_final: 0.8935 (tpt) REVERT: L 227 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.8169 (t0) REVERT: M 67 PHE cc_start: 0.8823 (m-10) cc_final: 0.8160 (m-10) REVERT: M 202 ASP cc_start: 0.7607 (p0) cc_final: 0.6796 (p0) REVERT: N 95 MET cc_start: 0.7830 (mmm) cc_final: 0.7624 (mmm) REVERT: N 98 ILE cc_start: 0.8838 (mm) cc_final: 0.8390 (tp) REVERT: N 104 ASP cc_start: 0.8523 (t70) cc_final: 0.8043 (t70) REVERT: N 164 MET cc_start: 0.8090 (mtp) cc_final: 0.7640 (mtp) REVERT: O 22 GLU cc_start: 0.8395 (tp30) cc_final: 0.7828 (tm-30) REVERT: O 30 ASN cc_start: 0.9219 (t0) cc_final: 0.8717 (t0) REVERT: O 68 LEU cc_start: 0.8700 (tp) cc_final: 0.8438 (tp) REVERT: O 148 GLU cc_start: 0.7325 (pm20) cc_final: 0.6923 (pp20) REVERT: P 34 MET cc_start: 0.8375 (tmm) cc_final: 0.7992 (tmm) REVERT: P 78 GLU cc_start: 0.8549 (OUTLIER) cc_final: 0.8033 (mt-10) REVERT: P 106 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8053 (mp0) REVERT: P 165 GLU cc_start: 0.8168 (mm-30) cc_final: 0.7946 (tp30) REVERT: P 204 MET cc_start: 0.8941 (mmm) cc_final: 0.8565 (mmp) REVERT: Q 3 TYR cc_start: 0.8159 (t80) cc_final: 0.7839 (t80) REVERT: Q 165 GLU cc_start: 0.8665 (mt-10) cc_final: 0.8376 (mt-10) REVERT: Q 166 GLU cc_start: 0.8719 (tm-30) cc_final: 0.8318 (tp30) REVERT: R 117 GLU cc_start: 0.8442 (mp0) cc_final: 0.7934 (mp0) REVERT: R 148 GLU cc_start: 0.8409 (mm-30) cc_final: 0.7531 (mp0) REVERT: R 151 GLN cc_start: 0.8466 (mt0) cc_final: 0.8135 (mt0) REVERT: R 154 ASP cc_start: 0.8032 (m-30) cc_final: 0.7721 (t0) REVERT: S 18 GLU cc_start: 0.8048 (tm-30) cc_final: 0.7706 (tm-30) REVERT: S 162 GLU cc_start: 0.8356 (pm20) cc_final: 0.8120 (pm20) REVERT: T 5 MET cc_start: 0.9161 (mmm) cc_final: 0.8910 (mmm) REVERT: T 103 MET cc_start: 0.9078 (mmm) cc_final: 0.8804 (mmm) REVERT: T 119 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7671 (pm20) REVERT: T 173 MET cc_start: 0.8707 (mmm) cc_final: 0.8269 (mmt) REVERT: g 11 ARG cc_start: 0.8166 (mmt180) cc_final: 0.7638 (mtm110) REVERT: g 131 MET cc_start: 0.8604 (mpp) cc_final: 0.8077 (mpp) REVERT: g 132 ARG cc_start: 0.8726 (ttp80) cc_final: 0.8470 (tmm-80) REVERT: h 49 GLU cc_start: 0.8738 (tm-30) cc_final: 0.8198 (tp30) REVERT: h 79 MET cc_start: 0.7316 (ptp) cc_final: 0.6496 (tpt) REVERT: h 123 GLN cc_start: 0.7667 (tt0) cc_final: 0.7348 (tt0) REVERT: h 159 LYS cc_start: 0.8848 (mttm) cc_final: 0.8047 (tmtt) REVERT: h 171 LYS cc_start: 0.8577 (mtpt) cc_final: 0.8281 (mttp) REVERT: i 41 ASP cc_start: 0.8888 (p0) cc_final: 0.8441 (p0) REVERT: i 108 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7814 (tm-30) REVERT: i 175 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8959 (mm) REVERT: i 207 SER cc_start: 0.8903 (OUTLIER) cc_final: 0.8608 (p) REVERT: j 92 GLN cc_start: 0.8585 (tp40) cc_final: 0.7792 (tp40) REVERT: j 154 HIS cc_start: 0.6896 (OUTLIER) cc_final: 0.6097 (t70) REVERT: k 32 LYS cc_start: 0.8623 (mtmm) cc_final: 0.8174 (mttm) REVERT: k 78 MET cc_start: 0.8534 (ptp) cc_final: 0.7985 (ptp) REVERT: k 91 LYS cc_start: 0.9515 (tptt) cc_final: 0.9155 (tptp) REVERT: k 107 MET cc_start: 0.8169 (ttm) cc_final: 0.7774 (ttt) REVERT: k 117 SER cc_start: 0.8704 (m) cc_final: 0.8230 (p) REVERT: k 156 MET cc_start: 0.9240 (tmm) cc_final: 0.8299 (tmm) REVERT: k 165 CYS cc_start: 0.8095 (m) cc_final: 0.7732 (t) REVERT: k 196 LYS cc_start: 0.8989 (ttpt) cc_final: 0.8617 (ttmm) REVERT: k 203 LYS cc_start: 0.9369 (tttp) cc_final: 0.8957 (tppt) REVERT: l 94 ASP cc_start: 0.8012 (p0) cc_final: 0.7792 (p0) REVERT: l 228 ASP cc_start: 0.6618 (OUTLIER) cc_final: 0.6144 (p0) REVERT: m 135 PHE cc_start: 0.8102 (p90) cc_final: 0.7731 (p90) REVERT: m 150 MET cc_start: 0.8293 (tmm) cc_final: 0.7647 (tmm) REVERT: m 177 GLU cc_start: 0.9018 (OUTLIER) cc_final: 0.8752 (mp0) REVERT: n 39 ASP cc_start: 0.8743 (m-30) cc_final: 0.8204 (p0) REVERT: n 95 MET cc_start: 0.8802 (mtp) cc_final: 0.8554 (mtp) REVERT: n 140 ASP cc_start: 0.8403 (m-30) cc_final: 0.8056 (m-30) REVERT: o 22 GLU cc_start: 0.8869 (tp30) cc_final: 0.8546 (tm-30) REVERT: o 30 ASN cc_start: 0.8245 (t0) cc_final: 0.7683 (t0) REVERT: o 64 GLU cc_start: 0.8791 (tt0) cc_final: 0.8439 (tm-30) REVERT: o 82 MET cc_start: 0.8658 (mtt) cc_final: 0.8285 (mtt) REVERT: o 114 TYR cc_start: 0.8366 (m-80) cc_final: 0.7915 (m-80) REVERT: o 121 LYS cc_start: 0.8951 (ttmt) cc_final: 0.8515 (tttp) REVERT: o 127 MET cc_start: 0.7758 (OUTLIER) cc_final: 0.7398 (ttp) REVERT: o 135 MET cc_start: 0.8338 (tpp) cc_final: 0.7737 (tpp) REVERT: p 144 GLU cc_start: 0.7813 (mp0) cc_final: 0.7548 (mp0) REVERT: p 183 MET cc_start: 0.8223 (mmm) cc_final: 0.7532 (mmt) REVERT: p 204 MET cc_start: 0.8823 (mmm) cc_final: 0.8127 (mmm) REVERT: q 2 GLU cc_start: 0.8137 (OUTLIER) cc_final: 0.7664 (mp0) REVERT: q 158 GLU cc_start: 0.8368 (mp0) cc_final: 0.8059 (mp0) REVERT: q 165 GLU cc_start: 0.8449 (mt-10) cc_final: 0.8124 (tm-30) REVERT: r 36 GLU cc_start: 0.8593 (mt-10) cc_final: 0.8280 (mt-10) REVERT: s 74 MET cc_start: 0.8811 (mtt) cc_final: 0.8603 (mtt) REVERT: s 184 GLU cc_start: 0.8456 (mm-30) cc_final: 0.7877 (mt-10) REVERT: t 5 MET cc_start: 0.8929 (mmm) cc_final: 0.8370 (mmm) REVERT: t 43 MET cc_start: 0.8554 (ttp) cc_final: 0.7613 (tmm) REVERT: t 59 ASP cc_start: 0.8813 (m-30) cc_final: 0.8300 (m-30) REVERT: t 110 MET cc_start: 0.7635 (mtm) cc_final: 0.7398 (mpp) REVERT: t 214 MET cc_start: 0.7639 (mtt) cc_final: 0.7185 (tmm) outliers start: 329 outliers final: 193 residues processed: 1391 average time/residue: 0.9143 time to fit residues: 2228.4028 Evaluate side-chains 1276 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1038 time to evaluate : 9.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 410 VAL Chi-restraints excluded: chain U residue 437 TYR Chi-restraints excluded: chain U residue 465 LEU Chi-restraints excluded: chain U residue 584 TYR Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain U residue 683 VAL Chi-restraints excluded: chain U residue 685 GLN Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain U residue 912 ILE Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 210 CYS Chi-restraints excluded: chain V residue 222 ASP Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 302 TYR Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 403 ILE Chi-restraints excluded: chain V residue 437 ILE Chi-restraints excluded: chain W residue 45 GLU Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 118 LEU Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 402 ILE Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 45 VAL Chi-restraints excluded: chain X residue 94 ASP Chi-restraints excluded: chain X residue 110 CYS Chi-restraints excluded: chain X residue 134 VAL Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 286 TRP Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 101 LEU Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 144 VAL Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain a residue 128 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 268 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 67 ASP Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain b residue 94 HIS Chi-restraints excluded: chain b residue 141 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 78 SER Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain c residue 278 GLN Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 85 TYR Chi-restraints excluded: chain d residue 94 TYR Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 181 CYS Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 471 LEU Chi-restraints excluded: chain f residue 686 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 269 GLU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 365 PHE Chi-restraints excluded: chain B residue 416 ASN Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 280 LEU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 73 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 213 THR Chi-restraints excluded: chain D residue 338 ARG Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 123 SER Chi-restraints excluded: chain E residue 143 ARG Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 170 SER Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 50 LYS Chi-restraints excluded: chain H residue 70 LYS Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain H residue 206 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 74 CYS Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 164 ILE Chi-restraints excluded: chain I residue 166 ASN Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 102 VAL Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 35 SER Chi-restraints excluded: chain K residue 79 SER Chi-restraints excluded: chain K residue 205 VAL Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 4 ASN Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 72 ILE Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 177 GLU Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 127 ILE Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain P residue 78 GLU Chi-restraints excluded: chain Q residue 100 VAL Chi-restraints excluded: chain Q residue 102 LEU Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain R residue 136 TYR Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 119 GLU Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain g residue 13 ILE Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 50 ILE Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 72 MET Chi-restraints excluded: chain i residue 117 ILE Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 175 LEU Chi-restraints excluded: chain i residue 207 SER Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain l residue 12 VAL Chi-restraints excluded: chain l residue 108 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain l residue 228 ASP Chi-restraints excluded: chain m residue 177 GLU Chi-restraints excluded: chain m residue 186 CYS Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 43 CYS Chi-restraints excluded: chain o residue 127 MET Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 75 GLU Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain q residue 70 ARG Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 101 ASN Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain r residue 100 MET Chi-restraints excluded: chain s residue 148 LEU Chi-restraints excluded: chain t residue 192 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1228 optimal weight: 0.4980 chunk 143 optimal weight: 6.9990 chunk 726 optimal weight: 10.0000 chunk 930 optimal weight: 0.8980 chunk 720 optimal weight: 5.9990 chunk 1072 optimal weight: 10.0000 chunk 711 optimal weight: 8.9990 chunk 1269 optimal weight: 6.9990 chunk 794 optimal weight: 0.8980 chunk 773 optimal weight: 3.9990 chunk 586 optimal weight: 6.9990 overall best weight: 2.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 777 HIS ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 170 GLN X 213 GLN ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 166 ASN ** I 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN L 4 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 165 ASN ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 92 GLN ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 185 ASN m 32 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 29 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7476 moved from start: 0.4814 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 105521 Z= 0.213 Angle : 0.644 15.109 142757 Z= 0.324 Chirality : 0.043 0.291 16246 Planarity : 0.004 0.071 18462 Dihedral : 6.345 124.218 14742 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 12.71 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.97 % Favored : 91.93 % Rotamer: Outliers : 3.02 % Allowed : 16.51 % Favored : 80.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.00 (0.07), residues: 13243 helix: 0.55 (0.07), residues: 6041 sheet: -0.38 (0.12), residues: 1903 loop : -2.22 (0.08), residues: 5299 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP X 225 HIS 0.009 0.001 HIS Z 22 PHE 0.039 0.001 PHE a 63 TYR 0.034 0.001 TYR W 273 ARG 0.013 0.000 ARG W 94 *********************** 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 1398 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1065 time to evaluate : 9.880 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: U 188 MET cc_start: 0.8410 (tpt) cc_final: 0.8037 (tpt) REVERT: U 247 GLN cc_start: 0.5864 (mm110) cc_final: 0.5143 (tt0) REVERT: U 333 MET cc_start: 0.6308 (pmm) cc_final: 0.5997 (pmm) REVERT: U 520 MET cc_start: 0.6815 (mmm) cc_final: 0.5323 (mtp) REVERT: U 584 TYR cc_start: 0.8554 (OUTLIER) cc_final: 0.8114 (m-10) REVERT: U 654 MET cc_start: 0.8661 (tpt) cc_final: 0.8328 (tpt) REVERT: U 748 LEU cc_start: 0.9157 (mp) cc_final: 0.8847 (mt) REVERT: U 912 ILE cc_start: 0.6925 (OUTLIER) cc_final: 0.6566 (tt) REVERT: V 176 MET cc_start: 0.7713 (tpp) cc_final: 0.7489 (tpp) REVERT: V 210 CYS cc_start: 0.8307 (OUTLIER) cc_final: 0.7828 (p) REVERT: V 350 GLN cc_start: 0.8502 (OUTLIER) cc_final: 0.8260 (mp10) REVERT: V 494 MET cc_start: 0.7595 (tmm) cc_final: 0.7104 (tmm) REVERT: W 3 ASP cc_start: 0.8027 (p0) cc_final: 0.7295 (t70) REVERT: W 16 MET cc_start: 0.6944 (mmt) cc_final: 0.5967 (tpt) REVERT: W 45 GLU cc_start: 0.7183 (OUTLIER) cc_final: 0.6741 (pm20) REVERT: W 73 MET cc_start: 0.7081 (OUTLIER) cc_final: 0.6793 (mpp) REVERT: W 148 THR cc_start: 0.7174 (OUTLIER) cc_final: 0.6954 (t) REVERT: W 174 TYR cc_start: 0.7146 (m-80) cc_final: 0.6655 (m-80) REVERT: W 193 CYS cc_start: 0.8376 (m) cc_final: 0.8103 (t) REVERT: W 387 ASP cc_start: 0.9017 (OUTLIER) cc_final: 0.8065 (p0) REVERT: W 451 MET cc_start: 0.8058 (tmm) cc_final: 0.7570 (ppp) REVERT: X 198 ASN cc_start: 0.7893 (t0) cc_final: 0.7194 (t0) REVERT: X 212 MET cc_start: 0.8484 (ttm) cc_final: 0.7999 (tpp) REVERT: X 224 ASP cc_start: 0.7312 (t0) cc_final: 0.6714 (m-30) REVERT: X 233 TYR cc_start: 0.8905 (t80) cc_final: 0.8540 (t80) REVERT: X 237 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8711 (mm-30) REVERT: X 257 CYS cc_start: 0.8735 (t) cc_final: 0.8060 (p) REVERT: X 278 ARG cc_start: 0.8947 (tpt90) cc_final: 0.8538 (ttt180) REVERT: X 296 ASN cc_start: 0.8482 (t0) cc_final: 0.8125 (m-40) REVERT: X 329 ASN cc_start: 0.7839 (t0) cc_final: 0.7406 (t0) REVERT: X 416 ASN cc_start: 0.9049 (m-40) cc_final: 0.8183 (t0) REVERT: Y 26 LEU cc_start: 0.8707 (tp) cc_final: 0.8348 (tp) REVERT: Y 193 ASP cc_start: 0.8544 (t0) cc_final: 0.7724 (t0) REVERT: Y 199 GLU cc_start: 0.9023 (tp30) cc_final: 0.8621 (tp30) REVERT: Y 225 TYR cc_start: 0.9123 (m-10) cc_final: 0.8916 (m-10) REVERT: Y 238 GLU cc_start: 0.8715 (tm-30) cc_final: 0.8441 (tm-30) REVERT: Z 34 ARG cc_start: 0.6412 (ttp-170) cc_final: 0.6006 (tmm-80) REVERT: Z 73 ASP cc_start: 0.8495 (m-30) cc_final: 0.8240 (m-30) REVERT: Z 115 TYR cc_start: 0.8948 (m-80) cc_final: 0.8681 (m-80) REVERT: Z 129 LYS cc_start: 0.7909 (tppt) cc_final: 0.7472 (tptp) REVERT: Z 256 GLN cc_start: 0.8047 (OUTLIER) cc_final: 0.6737 (mm-40) REVERT: Z 288 LYS cc_start: 0.7740 (mmmt) cc_final: 0.7495 (tmtt) REVERT: a 98 GLU cc_start: 0.8645 (OUTLIER) cc_final: 0.8258 (pp20) REVERT: a 193 GLN cc_start: 0.7623 (OUTLIER) cc_final: 0.7212 (mp10) REVERT: a 238 TYR cc_start: 0.7866 (m-80) cc_final: 0.7640 (m-80) REVERT: a 268 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8645 (mm) REVERT: b 67 ASP cc_start: 0.5328 (OUTLIER) cc_final: 0.4969 (p0) REVERT: b 70 ARG cc_start: 0.8146 (mmm-85) cc_final: 0.7518 (mmm-85) REVERT: b 76 HIS cc_start: 0.8111 (m90) cc_final: 0.7756 (m-70) REVERT: b 90 ILE cc_start: 0.7413 (OUTLIER) cc_final: 0.7060 (tt) REVERT: b 135 LYS cc_start: 0.9196 (ttpt) cc_final: 0.8864 (tptt) REVERT: c 57 MET cc_start: 0.9375 (mtm) cc_final: 0.9146 (mtm) REVERT: c 71 ASP cc_start: 0.8778 (t0) cc_final: 0.8301 (t70) REVERT: c 216 MET cc_start: 0.8923 (ttm) cc_final: 0.8379 (tpp) REVERT: d 9 TRP cc_start: 0.6736 (OUTLIER) cc_final: 0.5192 (p-90) REVERT: d 67 ASP cc_start: 0.7496 (t0) cc_final: 0.7146 (p0) REVERT: d 255 MET cc_start: 0.8293 (tmm) cc_final: 0.8015 (tmm) REVERT: e 1 MET cc_start: 0.1537 (pmt) cc_final: 0.0531 (mmt) REVERT: e 49 GLU cc_start: 0.8521 (tp30) cc_final: 0.7991 (tp30) REVERT: f 1 MET cc_start: 0.2613 (mpp) cc_final: 0.2201 (ptm) REVERT: f 131 MET cc_start: 0.3191 (tmm) cc_final: 0.2666 (tmm) REVERT: f 140 LEU cc_start: 0.3444 (OUTLIER) cc_final: 0.3037 (mt) REVERT: f 294 MET cc_start: 0.1962 (tpt) cc_final: 0.1651 (tpp) REVERT: f 340 MET cc_start: -0.0013 (tmt) cc_final: -0.1821 (ptp) REVERT: f 416 MET cc_start: -0.0878 (tpp) cc_final: -0.1182 (tpp) REVERT: f 471 LEU cc_start: 0.3990 (OUTLIER) cc_final: 0.3746 (tt) REVERT: f 477 MET cc_start: 0.2923 (mmm) cc_final: 0.2614 (mmm) REVERT: f 524 MET cc_start: -0.1054 (mtt) cc_final: -0.1682 (mtm) REVERT: f 680 ARG cc_start: 0.2353 (mtt180) cc_final: 0.1184 (mtt180) REVERT: f 825 MET cc_start: -0.1429 (ptp) cc_final: -0.1962 (ptm) REVERT: f 838 ARG cc_start: 0.1002 (OUTLIER) cc_final: -0.0862 (tpt170) REVERT: A 95 VAL cc_start: 0.8153 (OUTLIER) cc_final: 0.7882 (t) REVERT: A 138 MET cc_start: 0.8004 (ttp) cc_final: 0.7228 (ttp) REVERT: A 262 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8755 (mm-30) REVERT: A 299 MET cc_start: 0.8809 (tmm) cc_final: 0.8391 (tmm) REVERT: A 384 GLU cc_start: 0.8265 (mt-10) cc_final: 0.7934 (mt-10) REVERT: A 411 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8074 (tm-30) REVERT: B 130 GLU cc_start: 0.8870 (pm20) cc_final: 0.8395 (pm20) REVERT: B 132 TYR cc_start: 0.8629 (t80) cc_final: 0.8264 (t80) REVERT: B 142 ASP cc_start: 0.8727 (OUTLIER) cc_final: 0.8424 (p0) REVERT: B 164 MET cc_start: 0.7837 (tmm) cc_final: 0.7144 (ppp) REVERT: B 254 GLU cc_start: 0.8435 (pt0) cc_final: 0.7997 (pt0) REVERT: B 288 ASP cc_start: 0.8749 (p0) cc_final: 0.8511 (p0) REVERT: B 405 MET cc_start: 0.8912 (mmm) cc_final: 0.8579 (mmt) REVERT: C 24 TYR cc_start: 0.7215 (t80) cc_final: 0.6803 (t80) REVERT: C 127 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8796 (pp) REVERT: C 281 ASP cc_start: 0.8956 (t70) cc_final: 0.8752 (t0) REVERT: C 391 MET cc_start: 0.7586 (mmm) cc_final: 0.5853 (tmm) REVERT: D 141 ASP cc_start: 0.8269 (t70) cc_final: 0.7993 (t0) REVERT: D 153 MET cc_start: 0.7661 (tpp) cc_final: 0.7438 (tpp) REVERT: D 399 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.8370 (t80) REVERT: E 50 LEU cc_start: 0.8219 (OUTLIER) cc_final: 0.7687 (mt) REVERT: E 66 GLU cc_start: 0.8273 (tp30) cc_final: 0.7987 (tp30) REVERT: E 143 ARG cc_start: 0.8622 (OUTLIER) cc_final: 0.7868 (tmm-80) REVERT: E 144 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7416 (mp0) REVERT: E 234 GLU cc_start: 0.8196 (mm-30) cc_final: 0.7681 (mp0) REVERT: E 347 CYS cc_start: 0.8727 (m) cc_final: 0.8493 (m) REVERT: E 352 MET cc_start: 0.9201 (tpp) cc_final: 0.9000 (mmm) REVERT: E 379 LYS cc_start: 0.9167 (tttt) cc_final: 0.8905 (tppt) REVERT: F 121 CYS cc_start: 0.8303 (m) cc_final: 0.7609 (m) REVERT: F 196 GLN cc_start: 0.8173 (tt0) cc_final: 0.7783 (pp30) REVERT: F 206 MET cc_start: 0.8682 (mtm) cc_final: 0.8377 (mtm) REVERT: F 255 GLN cc_start: 0.8968 (tp40) cc_final: 0.8672 (tp40) REVERT: F 266 LYS cc_start: 0.8683 (ttmp) cc_final: 0.8298 (tptm) REVERT: F 270 ASP cc_start: 0.8688 (t0) cc_final: 0.8429 (t0) REVERT: F 342 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8936 (tt) REVERT: F 353 GLU cc_start: 0.7675 (pp20) cc_final: 0.7121 (tm-30) REVERT: G 58 ASP cc_start: 0.7990 (m-30) cc_final: 0.7661 (p0) REVERT: G 75 ASN cc_start: 0.7997 (m-40) cc_final: 0.7376 (t0) REVERT: G 83 MET cc_start: 0.7370 (ptp) cc_final: 0.6893 (ptm) REVERT: G 144 ASP cc_start: 0.8763 (m-30) cc_final: 0.8092 (m-30) REVERT: G 150 GLN cc_start: 0.7771 (pt0) cc_final: 0.7359 (pt0) REVERT: G 172 GLN cc_start: 0.7221 (tt0) cc_final: 0.6810 (tt0) REVERT: G 180 GLU cc_start: 0.9084 (tm-30) cc_final: 0.8772 (tm-30) REVERT: H 50 LYS cc_start: 0.7438 (OUTLIER) cc_final: 0.6486 (ptpt) REVERT: H 51 LYS cc_start: 0.8872 (mtpp) cc_final: 0.7790 (mmtm) REVERT: H 64 LYS cc_start: 0.7744 (mmtp) cc_final: 0.7278 (mmmm) REVERT: H 70 LYS cc_start: 0.9292 (OUTLIER) cc_final: 0.9036 (ttmm) REVERT: H 103 GLU cc_start: 0.8575 (tt0) cc_final: 0.8096 (mt-10) REVERT: H 120 GLU cc_start: 0.9061 (OUTLIER) cc_final: 0.8764 (pt0) REVERT: H 121 TYR cc_start: 0.6446 (t80) cc_final: 0.5758 (t80) REVERT: I 89 GLU cc_start: 0.8627 (tp30) cc_final: 0.8035 (tp30) REVERT: I 90 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8594 (pt) REVERT: J 93 SER cc_start: 0.8381 (m) cc_final: 0.8101 (p) REVERT: J 148 ASP cc_start: 0.8366 (OUTLIER) cc_final: 0.7845 (t0) REVERT: J 211 MET cc_start: 0.8141 (OUTLIER) cc_final: 0.7892 (mtp) REVERT: K 25 GLU cc_start: 0.7342 (tp30) cc_final: 0.6730 (tp30) REVERT: K 29 GLU cc_start: 0.8161 (mm-30) cc_final: 0.7881 (mm-30) REVERT: K 71 ASP cc_start: 0.8296 (t0) cc_final: 0.7648 (t0) REVERT: K 95 GLU cc_start: 0.8686 (tp30) cc_final: 0.8106 (tp30) REVERT: K 107 MET cc_start: 0.7332 (ttm) cc_final: 0.6192 (ttm) REVERT: K 157 ASP cc_start: 0.8145 (t0) cc_final: 0.7586 (t0) REVERT: K 216 GLU cc_start: 0.8859 (pm20) cc_final: 0.8208 (pm20) REVERT: L 7 ASP cc_start: 0.8233 (t0) cc_final: 0.7733 (p0) REVERT: L 24 TYR cc_start: 0.8820 (m-80) cc_final: 0.8570 (m-80) REVERT: L 56 LEU cc_start: 0.8103 (OUTLIER) cc_final: 0.7657 (pp) REVERT: L 88 MET cc_start: 0.8761 (mmm) cc_final: 0.8547 (mmm) REVERT: L 153 TYR cc_start: 0.9034 (p90) cc_final: 0.8534 (p90) REVERT: L 180 MET cc_start: 0.9378 (mmm) cc_final: 0.8951 (mmp) REVERT: L 227 ASP cc_start: 0.8409 (OUTLIER) cc_final: 0.8187 (t0) REVERT: M 202 ASP cc_start: 0.7817 (p0) cc_final: 0.7044 (p0) REVERT: N 95 MET cc_start: 0.7920 (mmm) cc_final: 0.7690 (mmm) REVERT: N 98 ILE cc_start: 0.8999 (mm) cc_final: 0.8528 (tp) REVERT: N 104 ASP cc_start: 0.8625 (t70) cc_final: 0.8143 (t70) REVERT: N 164 MET cc_start: 0.8095 (mtp) cc_final: 0.7639 (mtp) REVERT: O 22 GLU cc_start: 0.8428 (tp30) cc_final: 0.7893 (tm-30) REVERT: O 30 ASN cc_start: 0.9169 (t0) cc_final: 0.8613 (t0) REVERT: P 34 MET cc_start: 0.8360 (tmm) cc_final: 0.8010 (tmm) REVERT: P 78 GLU cc_start: 0.8660 (mt-10) cc_final: 0.8057 (mt-10) REVERT: P 97 GLU cc_start: 0.7060 (mt-10) cc_final: 0.6742 (mt-10) REVERT: P 106 GLU cc_start: 0.8743 (mt-10) cc_final: 0.8166 (mp0) REVERT: P 165 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7989 (tp30) REVERT: P 204 MET cc_start: 0.8922 (mmm) cc_final: 0.8495 (mmp) REVERT: Q 3 TYR cc_start: 0.8357 (t80) cc_final: 0.7986 (t80) REVERT: Q 58 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8345 (mm-30) REVERT: Q 165 GLU cc_start: 0.8691 (mt-10) cc_final: 0.8410 (mt-10) REVERT: R 117 GLU cc_start: 0.8501 (mp0) cc_final: 0.8000 (mp0) REVERT: R 148 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7611 (mp0) REVERT: R 151 GLN cc_start: 0.8476 (mt0) cc_final: 0.8186 (mp10) REVERT: R 154 ASP cc_start: 0.8130 (m-30) cc_final: 0.7783 (t0) REVERT: S 18 GLU cc_start: 0.8121 (tm-30) cc_final: 0.7783 (tm-30) REVERT: S 162 GLU cc_start: 0.8390 (pm20) cc_final: 0.8155 (pm20) REVERT: T 119 GLU cc_start: 0.8104 (OUTLIER) cc_final: 0.7726 (pm20) REVERT: T 173 MET cc_start: 0.8718 (mmm) cc_final: 0.8273 (mmt) REVERT: g 11 ARG cc_start: 0.8225 (mmt180) cc_final: 0.7654 (mtm110) REVERT: g 131 MET cc_start: 0.8585 (mpp) cc_final: 0.8125 (mpp) REVERT: g 132 ARG cc_start: 0.8692 (ttp80) cc_final: 0.8317 (tmm-80) REVERT: h 49 GLU cc_start: 0.8731 (tm-30) cc_final: 0.8224 (tp30) REVERT: h 79 MET cc_start: 0.7488 (ptp) cc_final: 0.6567 (tpt) REVERT: h 123 GLN cc_start: 0.7674 (tt0) cc_final: 0.7411 (tt0) REVERT: h 159 LYS cc_start: 0.8827 (mttm) cc_final: 0.8041 (tmtt) REVERT: h 171 LYS cc_start: 0.8539 (mtpt) cc_final: 0.8207 (mttp) REVERT: i 41 ASP cc_start: 0.8801 (p0) cc_final: 0.8380 (p0) REVERT: i 108 GLU cc_start: 0.8344 (tm-30) cc_final: 0.7991 (tm-30) REVERT: i 175 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8951 (mm) REVERT: j 92 GLN cc_start: 0.8651 (tp-100) cc_final: 0.8026 (tp40) REVERT: j 154 HIS cc_start: 0.6992 (OUTLIER) cc_final: 0.6187 (t70) REVERT: k 32 LYS cc_start: 0.8577 (mtmm) cc_final: 0.8146 (mttm) REVERT: k 78 MET cc_start: 0.8559 (ptp) cc_final: 0.8006 (ptp) REVERT: k 91 LYS cc_start: 0.9509 (tptt) cc_final: 0.9152 (tptp) REVERT: k 107 MET cc_start: 0.8162 (ttm) cc_final: 0.7781 (ttt) REVERT: k 156 MET cc_start: 0.9251 (tmm) cc_final: 0.8321 (tmm) REVERT: k 165 CYS cc_start: 0.8208 (m) cc_final: 0.7847 (t) REVERT: k 196 LYS cc_start: 0.9020 (ttpt) cc_final: 0.8650 (ttmm) REVERT: k 203 LYS cc_start: 0.9374 (tttp) cc_final: 0.8953 (tppt) REVERT: k 206 MET cc_start: 0.8463 (ptp) cc_final: 0.8243 (ptp) REVERT: l 228 ASP cc_start: 0.6659 (OUTLIER) cc_final: 0.6170 (p0) REVERT: m 75 MET cc_start: 0.8282 (ttp) cc_final: 0.8061 (ttp) REVERT: m 150 MET cc_start: 0.8320 (tmm) cc_final: 0.7788 (tmm) REVERT: m 177 GLU cc_start: 0.8967 (OUTLIER) cc_final: 0.8621 (mp0) REVERT: n 32 ASP cc_start: 0.8217 (p0) cc_final: 0.7253 (t0) REVERT: n 39 ASP cc_start: 0.8783 (m-30) cc_final: 0.8235 (p0) REVERT: n 95 MET cc_start: 0.8838 (mtp) cc_final: 0.8627 (mtp) REVERT: o 22 GLU cc_start: 0.8884 (tp30) cc_final: 0.8551 (tm-30) REVERT: o 30 ASN cc_start: 0.8244 (t0) cc_final: 0.7681 (t0) REVERT: o 64 GLU cc_start: 0.8772 (tt0) cc_final: 0.8414 (tm-30) REVERT: o 82 MET cc_start: 0.8732 (mtt) cc_final: 0.8374 (mtt) REVERT: o 114 TYR cc_start: 0.8269 (m-80) cc_final: 0.7786 (m-80) REVERT: o 121 LYS cc_start: 0.8894 (ttmt) cc_final: 0.8264 (tttp) REVERT: o 127 MET cc_start: 0.7902 (OUTLIER) cc_final: 0.7514 (ttp) REVERT: p 45 MET cc_start: 0.8532 (mmm) cc_final: 0.8112 (mmp) REVERT: p 144 GLU cc_start: 0.7834 (mp0) cc_final: 0.7421 (mp0) REVERT: p 171 MET cc_start: 0.9247 (mmm) cc_final: 0.8814 (mmm) REVERT: p 183 MET cc_start: 0.8290 (mmm) cc_final: 0.7545 (mmt) REVERT: p 204 MET cc_start: 0.8789 (mmm) cc_final: 0.8068 (mmm) REVERT: q 2 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7780 (mp0) REVERT: q 158 GLU cc_start: 0.8371 (mp0) cc_final: 0.8044 (mp0) REVERT: q 165 GLU cc_start: 0.8511 (mt-10) cc_final: 0.8127 (tm-30) REVERT: s 184 GLU cc_start: 0.8444 (mm-30) cc_final: 0.7899 (mt-10) REVERT: t 5 MET cc_start: 0.8991 (mmm) cc_final: 0.8334 (mmm) REVERT: t 43 MET cc_start: 0.8637 (ttp) cc_final: 0.7646 (tmm) REVERT: t 59 ASP cc_start: 0.8865 (m-30) cc_final: 0.8377 (m-30) REVERT: t 110 MET cc_start: 0.7841 (mtm) cc_final: 0.7543 (mpp) REVERT: t 214 MET cc_start: 0.7586 (mtt) cc_final: 0.7153 (tmm) outliers start: 333 outliers final: 216 residues processed: 1328 average time/residue: 0.9010 time to fit residues: 2099.0352 Evaluate side-chains 1272 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 1015 time to evaluate : 9.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 172 ASP Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 410 VAL Chi-restraints excluded: chain U residue 437 TYR Chi-restraints excluded: chain U residue 584 TYR Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain U residue 683 VAL Chi-restraints excluded: chain U residue 685 GLN Chi-restraints excluded: chain U residue 777 HIS Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain U residue 912 ILE Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 210 CYS Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 302 TYR Chi-restraints excluded: chain V residue 347 GLN Chi-restraints excluded: chain V residue 350 GLN Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 403 ILE Chi-restraints excluded: chain V residue 437 ILE Chi-restraints excluded: chain W residue 45 GLU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 74 CYS Chi-restraints excluded: chain W residue 118 LEU Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 387 ASP Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 110 CYS Chi-restraints excluded: chain X residue 134 VAL Chi-restraints excluded: chain X residue 151 SER Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 261 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 277 VAL Chi-restraints excluded: chain Y residue 286 TRP Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 127 LYS Chi-restraints excluded: chain Z residue 144 VAL Chi-restraints excluded: chain Z residue 145 HIS Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 256 GLN Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain a residue 113 LEU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 268 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 39 SER Chi-restraints excluded: chain b residue 67 ASP Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain b residue 94 HIS Chi-restraints excluded: chain b residue 141 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 78 SER Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 266 THR Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 42 LYS Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 85 TYR Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 216 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 471 LEU Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 269 GLU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain B residue 365 PHE Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 280 LEU Chi-restraints excluded: chain C residue 329 LEU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 73 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 213 THR Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 83 CYS Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 123 SER Chi-restraints excluded: chain E residue 143 ARG Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 151 LEU Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 170 SER Chi-restraints excluded: chain F residue 198 LEU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain G residue 231 THR Chi-restraints excluded: chain H residue 4 ARG Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 50 LYS Chi-restraints excluded: chain H residue 70 LYS Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain H residue 206 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 74 CYS Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 164 ILE Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 102 VAL Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 35 SER Chi-restraints excluded: chain K residue 79 SER Chi-restraints excluded: chain K residue 205 VAL Chi-restraints excluded: chain L residue 4 ASN Chi-restraints excluded: chain L residue 12 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 56 LEU Chi-restraints excluded: chain L residue 72 ILE Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain L residue 227 ASP Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 177 GLU Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain N residue 127 ILE Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain P residue 158 MET Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 88 LEU Chi-restraints excluded: chain Q residue 100 VAL Chi-restraints excluded: chain Q residue 102 LEU Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain R residue 136 TYR Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 119 GLU Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain g residue 13 ILE Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 50 ILE Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain h residue 44 VAL Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 72 MET Chi-restraints excluded: chain i residue 117 ILE Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 175 LEU Chi-restraints excluded: chain i residue 176 LYS Chi-restraints excluded: chain i residue 207 SER Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain l residue 12 VAL Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain l residue 228 ASP Chi-restraints excluded: chain m residue 177 GLU Chi-restraints excluded: chain m residue 186 CYS Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 17 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 43 CYS Chi-restraints excluded: chain o residue 127 MET Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 75 GLU Chi-restraints excluded: chain p residue 106 GLU Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain r residue 100 MET Chi-restraints excluded: chain s residue 148 LEU Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 45 VAL Chi-restraints excluded: chain t residue 167 ASP Chi-restraints excluded: chain t residue 192 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 785 optimal weight: 0.9990 chunk 506 optimal weight: 1.9990 chunk 758 optimal weight: 2.9990 chunk 382 optimal weight: 6.9990 chunk 249 optimal weight: 6.9990 chunk 245 optimal weight: 9.9990 chunk 807 optimal weight: 1.9990 chunk 864 optimal weight: 0.5980 chunk 627 optimal weight: 0.0980 chunk 118 optimal weight: 0.0370 chunk 997 optimal weight: 9.9990 overall best weight: 0.7462 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 777 HIS ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 400 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 170 GLN Y 48 ASN Y 291 HIS ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 212 ASN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 172 HIS c 283 HIS ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 171 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 166 ASN K 214 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 185 ASN m 32 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7448 moved from start: 0.4947 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.077 105521 Z= 0.158 Angle : 0.629 15.684 142757 Z= 0.314 Chirality : 0.042 0.285 16246 Planarity : 0.004 0.071 18462 Dihedral : 6.177 120.349 14740 Min Nonbonded Distance : 1.939 Molprobity Statistics. All-atom Clashscore : 11.95 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.45 % Favored : 92.46 % Rotamer: Outliers : 2.53 % Allowed : 17.21 % Favored : 80.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.08), residues: 13243 helix: 0.66 (0.07), residues: 6028 sheet: -0.25 (0.12), residues: 1882 loop : -2.18 (0.08), residues: 5333 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP X 225 HIS 0.009 0.001 HIS U 777 PHE 0.040 0.001 PHE a 63 TYR 0.031 0.001 TYR W 273 ARG 0.013 0.000 ARG i 249 *********************** 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 1385 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 1106 time to evaluate : 9.772 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 247 GLN cc_start: 0.6035 (mm110) cc_final: 0.5382 (tt0) REVERT: U 520 MET cc_start: 0.6795 (mmm) cc_final: 0.5385 (mtp) REVERT: U 532 MET cc_start: 0.8269 (mpp) cc_final: 0.7856 (mpp) REVERT: U 584 TYR cc_start: 0.8461 (OUTLIER) cc_final: 0.8146 (m-10) REVERT: U 654 MET cc_start: 0.8718 (tpt) cc_final: 0.8311 (tpt) REVERT: U 748 LEU cc_start: 0.9162 (mp) cc_final: 0.8859 (mt) REVERT: U 912 ILE cc_start: 0.6815 (OUTLIER) cc_final: 0.6445 (tt) REVERT: V 176 MET cc_start: 0.7825 (tpp) cc_final: 0.7529 (tpp) REVERT: V 179 LYS cc_start: 0.9164 (mtmt) cc_final: 0.8885 (ptpp) REVERT: V 180 ARG cc_start: 0.9286 (mmm160) cc_final: 0.8882 (mmm160) REVERT: V 210 CYS cc_start: 0.8286 (OUTLIER) cc_final: 0.7851 (p) REVERT: V 266 GLN cc_start: 0.6495 (OUTLIER) cc_final: 0.6169 (pm20) REVERT: V 350 GLN cc_start: 0.8436 (OUTLIER) cc_final: 0.8193 (mp10) REVERT: V 494 MET cc_start: 0.7751 (tmm) cc_final: 0.7210 (tmm) REVERT: W 3 ASP cc_start: 0.8150 (p0) cc_final: 0.7392 (t70) REVERT: W 16 MET cc_start: 0.6672 (mmt) cc_final: 0.5724 (tpt) REVERT: W 20 TYR cc_start: 0.6937 (t80) cc_final: 0.6544 (p90) REVERT: W 45 GLU cc_start: 0.7085 (OUTLIER) cc_final: 0.6688 (pm20) REVERT: W 73 MET cc_start: 0.6959 (OUTLIER) cc_final: 0.6696 (mpp) REVERT: W 148 THR cc_start: 0.7425 (OUTLIER) cc_final: 0.7139 (t) REVERT: W 174 TYR cc_start: 0.7090 (m-80) cc_final: 0.6575 (m-80) REVERT: W 193 CYS cc_start: 0.8283 (m) cc_final: 0.7980 (t) REVERT: W 230 MET cc_start: 0.9147 (tpp) cc_final: 0.8767 (tmm) REVERT: W 305 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.7907 (mm) REVERT: W 451 MET cc_start: 0.8010 (tmm) cc_final: 0.7563 (ppp) REVERT: X 160 MET cc_start: 0.5454 (ptm) cc_final: 0.5090 (ptm) REVERT: X 198 ASN cc_start: 0.7734 (t0) cc_final: 0.7020 (t0) REVERT: X 212 MET cc_start: 0.8553 (ttm) cc_final: 0.8096 (tpp) REVERT: X 224 ASP cc_start: 0.7211 (t0) cc_final: 0.6822 (t0) REVERT: X 233 TYR cc_start: 0.8905 (t80) cc_final: 0.8522 (t80) REVERT: X 237 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8700 (mm-30) REVERT: X 254 MET cc_start: 0.8752 (ptt) cc_final: 0.8037 (ptt) REVERT: X 257 CYS cc_start: 0.8589 (t) cc_final: 0.7907 (p) REVERT: X 278 ARG cc_start: 0.8938 (tpt90) cc_final: 0.8554 (ttt180) REVERT: X 296 ASN cc_start: 0.8466 (t0) cc_final: 0.8127 (m-40) REVERT: X 416 ASN cc_start: 0.9018 (m-40) cc_final: 0.8280 (t0) REVERT: Y 26 LEU cc_start: 0.8678 (tp) cc_final: 0.8315 (tp) REVERT: Y 193 ASP cc_start: 0.8514 (t0) cc_final: 0.7699 (t0) REVERT: Y 225 TYR cc_start: 0.9081 (m-10) cc_final: 0.8857 (m-10) REVERT: Y 238 GLU cc_start: 0.8670 (tm-30) cc_final: 0.8453 (tm-30) REVERT: Z 34 ARG cc_start: 0.6317 (ttp-170) cc_final: 0.6100 (tmm-80) REVERT: Z 73 ASP cc_start: 0.8470 (m-30) cc_final: 0.8190 (m-30) REVERT: Z 78 MET cc_start: 0.8866 (tpt) cc_final: 0.8364 (tpp) REVERT: Z 115 TYR cc_start: 0.8955 (m-80) cc_final: 0.8710 (m-80) REVERT: Z 288 LYS cc_start: 0.7702 (mmmt) cc_final: 0.7471 (tmtt) REVERT: a 98 GLU cc_start: 0.8632 (OUTLIER) cc_final: 0.8237 (pp20) REVERT: a 154 ARG cc_start: 0.9105 (mmp-170) cc_final: 0.8433 (mtm110) REVERT: a 193 GLN cc_start: 0.7621 (OUTLIER) cc_final: 0.7252 (mp10) REVERT: a 238 TYR cc_start: 0.7866 (m-80) cc_final: 0.7604 (m-10) REVERT: a 268 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8649 (mm) REVERT: b 70 ARG cc_start: 0.8135 (mmm-85) cc_final: 0.7537 (mmm-85) REVERT: b 76 HIS cc_start: 0.8101 (m90) cc_final: 0.7742 (m-70) REVERT: b 90 ILE cc_start: 0.7403 (OUTLIER) cc_final: 0.7039 (tt) REVERT: b 135 LYS cc_start: 0.9184 (ttpt) cc_final: 0.8880 (tptt) REVERT: c 57 MET cc_start: 0.9280 (mtm) cc_final: 0.8904 (mtm) REVERT: c 60 GLU cc_start: 0.7600 (tm-30) cc_final: 0.7377 (tm-30) REVERT: c 71 ASP cc_start: 0.8815 (t0) cc_final: 0.8348 (t70) REVERT: c 160 PHE cc_start: 0.8591 (m-80) cc_final: 0.8233 (m-10) REVERT: c 216 MET cc_start: 0.8851 (ttm) cc_final: 0.8216 (tpp) REVERT: d 1 MET cc_start: 0.7393 (ppp) cc_final: 0.6968 (tpt) REVERT: d 9 TRP cc_start: 0.6533 (OUTLIER) cc_final: 0.5149 (p-90) REVERT: d 65 ARG cc_start: 0.8577 (tpt90) cc_final: 0.8240 (tpt90) REVERT: d 67 ASP cc_start: 0.7420 (t0) cc_final: 0.7097 (p0) REVERT: d 255 MET cc_start: 0.8254 (tmm) cc_final: 0.7957 (tmm) REVERT: e 1 MET cc_start: 0.1707 (pmt) cc_final: 0.0781 (mmt) REVERT: e 49 GLU cc_start: 0.8576 (tp30) cc_final: 0.8075 (tp30) REVERT: f 1 MET cc_start: 0.2424 (mpp) cc_final: 0.2032 (ptm) REVERT: f 131 MET cc_start: 0.3267 (tmm) cc_final: 0.2818 (tmm) REVERT: f 140 LEU cc_start: 0.3471 (OUTLIER) cc_final: 0.3183 (mm) REVERT: f 294 MET cc_start: 0.2092 (tpt) cc_final: 0.1732 (tpp) REVERT: f 340 MET cc_start: -0.0751 (tmt) cc_final: -0.2597 (ptp) REVERT: f 416 MET cc_start: -0.0824 (tpp) cc_final: -0.1151 (tpp) REVERT: f 477 MET cc_start: 0.3214 (mmm) cc_final: 0.2940 (mmm) REVERT: f 524 MET cc_start: -0.1122 (mtt) cc_final: -0.1707 (mtm) REVERT: f 615 ILE cc_start: 0.2874 (mm) cc_final: 0.2667 (mm) REVERT: f 680 ARG cc_start: 0.2237 (mtt180) cc_final: 0.1132 (mtt180) REVERT: f 838 ARG cc_start: 0.0880 (OUTLIER) cc_final: -0.0919 (tpt170) REVERT: A 95 VAL cc_start: 0.8015 (OUTLIER) cc_final: 0.7770 (t) REVERT: A 138 MET cc_start: 0.8061 (ttp) cc_final: 0.7292 (ttp) REVERT: A 262 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8746 (mm-30) REVERT: A 299 MET cc_start: 0.8883 (tmm) cc_final: 0.8464 (tmm) REVERT: A 312 ARG cc_start: 0.8452 (OUTLIER) cc_final: 0.7784 (ptt-90) REVERT: A 384 GLU cc_start: 0.8249 (mt-10) cc_final: 0.7920 (mt-10) REVERT: A 411 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8140 (tm-30) REVERT: B 130 GLU cc_start: 0.8860 (pm20) cc_final: 0.8394 (pm20) REVERT: B 132 TYR cc_start: 0.8547 (t80) cc_final: 0.8213 (t80) REVERT: B 164 MET cc_start: 0.7782 (tmm) cc_final: 0.7113 (ppp) REVERT: B 210 TYR cc_start: 0.8778 (m-80) cc_final: 0.8151 (m-80) REVERT: B 254 GLU cc_start: 0.8463 (pt0) cc_final: 0.8127 (pt0) REVERT: B 288 ASP cc_start: 0.8738 (p0) cc_final: 0.8445 (p0) REVERT: C 72 TYR cc_start: 0.7632 (m-80) cc_final: 0.7258 (m-80) REVERT: C 127 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8815 (pp) REVERT: C 391 MET cc_start: 0.7530 (mmm) cc_final: 0.5879 (tmm) REVERT: D 141 ASP cc_start: 0.8289 (t70) cc_final: 0.8073 (t0) REVERT: D 153 MET cc_start: 0.7394 (tpp) cc_final: 0.7094 (tpp) REVERT: D 399 PHE cc_start: 0.8725 (OUTLIER) cc_final: 0.8411 (t80) REVERT: E 50 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7697 (mt) REVERT: E 66 GLU cc_start: 0.8182 (tp30) cc_final: 0.7902 (tp30) REVERT: E 143 ARG cc_start: 0.8587 (OUTLIER) cc_final: 0.7830 (tmm-80) REVERT: E 144 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7524 (mp0) REVERT: E 234 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7679 (mp0) REVERT: E 347 CYS cc_start: 0.8718 (m) cc_final: 0.8495 (m) REVERT: E 352 MET cc_start: 0.9167 (tpp) cc_final: 0.8957 (mmm) REVERT: E 379 LYS cc_start: 0.9160 (tttt) cc_final: 0.8911 (tppt) REVERT: F 121 CYS cc_start: 0.8389 (m) cc_final: 0.7781 (m) REVERT: F 196 GLN cc_start: 0.8151 (tt0) cc_final: 0.7740 (pp30) REVERT: F 206 MET cc_start: 0.8721 (mtm) cc_final: 0.8415 (mtm) REVERT: F 255 GLN cc_start: 0.8960 (tp40) cc_final: 0.8707 (tp40) REVERT: F 266 LYS cc_start: 0.8661 (ttmp) cc_final: 0.8251 (tptm) REVERT: F 270 ASP cc_start: 0.8652 (t0) cc_final: 0.8355 (t0) REVERT: F 342 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8933 (tt) REVERT: F 353 GLU cc_start: 0.7694 (pp20) cc_final: 0.7151 (tm-30) REVERT: G 11 ARG cc_start: 0.8182 (mtp85) cc_final: 0.7760 (mtm180) REVERT: G 58 ASP cc_start: 0.7940 (m-30) cc_final: 0.7682 (p0) REVERT: G 75 ASN cc_start: 0.7971 (m-40) cc_final: 0.7358 (t0) REVERT: G 83 MET cc_start: 0.7224 (ptp) cc_final: 0.6679 (ptm) REVERT: G 93 ARG cc_start: 0.8655 (tpp80) cc_final: 0.8277 (tpp80) REVERT: G 138 MET cc_start: 0.8645 (tpt) cc_final: 0.8169 (tpt) REVERT: G 144 ASP cc_start: 0.8787 (m-30) cc_final: 0.8058 (m-30) REVERT: G 150 GLN cc_start: 0.7724 (pt0) cc_final: 0.7280 (pt0) REVERT: G 172 GLN cc_start: 0.7077 (tt0) cc_final: 0.6708 (tt0) REVERT: G 180 GLU cc_start: 0.9104 (tm-30) cc_final: 0.8786 (tm-30) REVERT: H 50 LYS cc_start: 0.7420 (OUTLIER) cc_final: 0.6449 (ptpt) REVERT: H 51 LYS cc_start: 0.8851 (mtpp) cc_final: 0.7769 (mmtm) REVERT: H 64 LYS cc_start: 0.7668 (mmtp) cc_final: 0.7313 (mmmm) REVERT: H 103 GLU cc_start: 0.8582 (tt0) cc_final: 0.8056 (mt-10) REVERT: H 120 GLU cc_start: 0.9046 (OUTLIER) cc_final: 0.8746 (pt0) REVERT: I 6 ASP cc_start: 0.8895 (t70) cc_final: 0.8598 (t70) REVERT: I 89 GLU cc_start: 0.8607 (tp30) cc_final: 0.7995 (tp30) REVERT: I 90 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8581 (pt) REVERT: J 56 GLU cc_start: 0.7999 (pm20) cc_final: 0.7329 (tm-30) REVERT: J 93 SER cc_start: 0.8232 (m) cc_final: 0.7898 (p) REVERT: J 105 GLU cc_start: 0.8444 (tm-30) cc_final: 0.8128 (tm-30) REVERT: J 148 ASP cc_start: 0.8397 (OUTLIER) cc_final: 0.7862 (t0) REVERT: J 211 MET cc_start: 0.8045 (OUTLIER) cc_final: 0.7799 (mtp) REVERT: J 224 GLU cc_start: 0.9057 (mp0) cc_final: 0.8318 (mp0) REVERT: K 25 GLU cc_start: 0.7321 (tp30) cc_final: 0.6689 (tp30) REVERT: K 29 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7916 (mm-30) REVERT: K 71 ASP cc_start: 0.8344 (t0) cc_final: 0.7682 (t0) REVERT: K 95 GLU cc_start: 0.8652 (tp30) cc_final: 0.8091 (tp30) REVERT: K 107 MET cc_start: 0.7188 (ttm) cc_final: 0.5900 (ttm) REVERT: K 157 ASP cc_start: 0.8140 (t0) cc_final: 0.7609 (t0) REVERT: K 216 GLU cc_start: 0.8828 (pm20) cc_final: 0.8177 (pm20) REVERT: L 6 TYR cc_start: 0.8931 (m-80) cc_final: 0.8421 (m-80) REVERT: L 7 ASP cc_start: 0.8294 (t0) cc_final: 0.7886 (p0) REVERT: L 24 TYR cc_start: 0.8766 (m-80) cc_final: 0.8557 (m-80) REVERT: L 56 LEU cc_start: 0.8246 (OUTLIER) cc_final: 0.7778 (pp) REVERT: L 88 MET cc_start: 0.8776 (mmm) cc_final: 0.8535 (mmm) REVERT: L 153 TYR cc_start: 0.9035 (p90) cc_final: 0.8512 (p90) REVERT: L 180 MET cc_start: 0.9350 (mmm) cc_final: 0.8905 (tpt) REVERT: M 202 ASP cc_start: 0.7910 (p0) cc_final: 0.7124 (p0) REVERT: N 95 MET cc_start: 0.8006 (mmm) cc_final: 0.7771 (mmm) REVERT: N 98 ILE cc_start: 0.8922 (mm) cc_final: 0.8486 (tp) REVERT: N 164 MET cc_start: 0.8068 (mtp) cc_final: 0.7612 (mtp) REVERT: O 30 ASN cc_start: 0.9169 (t0) cc_final: 0.8607 (t0) REVERT: O 68 LEU cc_start: 0.8699 (tp) cc_final: 0.8407 (tp) REVERT: O 148 GLU cc_start: 0.7209 (pm20) cc_final: 0.6976 (pp20) REVERT: P 4 MET cc_start: 0.9333 (mmm) cc_final: 0.9068 (mmp) REVERT: P 34 MET cc_start: 0.8370 (tmm) cc_final: 0.8053 (tmm) REVERT: P 78 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.7884 (mt-10) REVERT: P 97 GLU cc_start: 0.6993 (mt-10) cc_final: 0.6647 (mt-10) REVERT: P 106 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8151 (mp0) REVERT: P 165 GLU cc_start: 0.8211 (mm-30) cc_final: 0.7987 (tp30) REVERT: P 204 MET cc_start: 0.8911 (mmm) cc_final: 0.8500 (mmp) REVERT: Q 3 TYR cc_start: 0.8218 (t80) cc_final: 0.8018 (t80) REVERT: Q 165 GLU cc_start: 0.8679 (mt-10) cc_final: 0.8384 (mt-10) REVERT: Q 166 GLU cc_start: 0.8711 (tm-30) cc_final: 0.8391 (tp30) REVERT: R 117 GLU cc_start: 0.8516 (mp0) cc_final: 0.8099 (mp0) REVERT: R 148 GLU cc_start: 0.8465 (mm-30) cc_final: 0.7607 (mp0) REVERT: R 151 GLN cc_start: 0.8569 (mt0) cc_final: 0.8192 (mt0) REVERT: R 154 ASP cc_start: 0.8040 (m-30) cc_final: 0.7729 (t0) REVERT: S 18 GLU cc_start: 0.8093 (tm-30) cc_final: 0.7784 (tm-30) REVERT: S 162 GLU cc_start: 0.8394 (pm20) cc_final: 0.7806 (pp20) REVERT: S 205 GLU cc_start: 0.8719 (OUTLIER) cc_final: 0.8365 (mm-30) REVERT: T 5 MET cc_start: 0.9101 (mmm) cc_final: 0.8867 (mmm) REVERT: T 43 MET cc_start: 0.7824 (mtp) cc_final: 0.7555 (ttt) REVERT: T 119 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7832 (pm20) REVERT: T 173 MET cc_start: 0.8694 (mmm) cc_final: 0.8293 (mmt) REVERT: g 11 ARG cc_start: 0.8201 (mmt180) cc_final: 0.7679 (mtm110) REVERT: g 131 MET cc_start: 0.8422 (mpp) cc_final: 0.8088 (mpp) REVERT: g 132 ARG cc_start: 0.8651 (ttp80) cc_final: 0.8288 (tmm-80) REVERT: h 49 GLU cc_start: 0.8722 (tm-30) cc_final: 0.8213 (tp30) REVERT: h 79 MET cc_start: 0.7231 (ptp) cc_final: 0.6189 (tpt) REVERT: h 123 GLN cc_start: 0.7802 (tt0) cc_final: 0.7563 (tt0) REVERT: h 159 LYS cc_start: 0.8700 (mttm) cc_final: 0.7942 (tmtt) REVERT: h 171 LYS cc_start: 0.8535 (mtpt) cc_final: 0.8207 (mttp) REVERT: i 41 ASP cc_start: 0.8696 (p0) cc_final: 0.8398 (p0) REVERT: i 108 GLU cc_start: 0.8293 (tm-30) cc_final: 0.7922 (tm-30) REVERT: i 175 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8963 (mm) REVERT: i 207 SER cc_start: 0.8897 (OUTLIER) cc_final: 0.8597 (p) REVERT: j 21 TYR cc_start: 0.8860 (m-10) cc_final: 0.8527 (m-80) REVERT: j 92 GLN cc_start: 0.8644 (tp-100) cc_final: 0.8274 (tp40) REVERT: j 154 HIS cc_start: 0.6893 (OUTLIER) cc_final: 0.6069 (t70) REVERT: k 32 LYS cc_start: 0.8656 (mtmm) cc_final: 0.8245 (mttm) REVERT: k 78 MET cc_start: 0.8440 (ptp) cc_final: 0.7906 (ptp) REVERT: k 91 LYS cc_start: 0.9489 (tptt) cc_final: 0.9157 (tptp) REVERT: k 107 MET cc_start: 0.7927 (ttm) cc_final: 0.7573 (ttt) REVERT: k 156 MET cc_start: 0.9245 (tmm) cc_final: 0.8271 (tmm) REVERT: k 165 CYS cc_start: 0.7873 (m) cc_final: 0.7665 (t) REVERT: k 196 LYS cc_start: 0.9014 (ttpt) cc_final: 0.8642 (ttmm) REVERT: k 203 LYS cc_start: 0.9361 (tttp) cc_final: 0.8945 (tppt) REVERT: l 94 ASP cc_start: 0.7967 (p0) cc_final: 0.7726 (p0) REVERT: l 225 ASP cc_start: 0.7972 (p0) cc_final: 0.7167 (t0) REVERT: l 228 ASP cc_start: 0.6671 (OUTLIER) cc_final: 0.6177 (p0) REVERT: m 150 MET cc_start: 0.8297 (tmm) cc_final: 0.7774 (tmm) REVERT: n 39 ASP cc_start: 0.8795 (m-30) cc_final: 0.8279 (p0) REVERT: n 95 MET cc_start: 0.8799 (mtp) cc_final: 0.8596 (mtp) REVERT: n 106 GLN cc_start: 0.8356 (tm130) cc_final: 0.8136 (tm-30) REVERT: n 164 MET cc_start: 0.7777 (mtp) cc_final: 0.7356 (mtp) REVERT: o 22 GLU cc_start: 0.8883 (tp30) cc_final: 0.8579 (tm-30) REVERT: o 30 ASN cc_start: 0.8239 (t0) cc_final: 0.7676 (t0) REVERT: o 64 GLU cc_start: 0.8744 (tt0) cc_final: 0.8290 (tm-30) REVERT: o 82 MET cc_start: 0.8716 (mtt) cc_final: 0.8365 (mtt) REVERT: o 114 TYR cc_start: 0.8325 (m-80) cc_final: 0.7856 (m-80) REVERT: o 121 LYS cc_start: 0.8905 (ttmt) cc_final: 0.8281 (tttp) REVERT: o 127 MET cc_start: 0.7755 (OUTLIER) cc_final: 0.7403 (ttp) REVERT: o 135 MET cc_start: 0.8317 (tpp) cc_final: 0.7861 (tpp) REVERT: p 45 MET cc_start: 0.8558 (mmm) cc_final: 0.8136 (mmp) REVERT: p 144 GLU cc_start: 0.7871 (mp0) cc_final: 0.7427 (mp0) REVERT: p 171 MET cc_start: 0.9256 (mmm) cc_final: 0.8807 (mmm) REVERT: p 183 MET cc_start: 0.8081 (mmm) cc_final: 0.7013 (mmm) REVERT: q 2 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7779 (mp0) REVERT: q 58 GLU cc_start: 0.8422 (tt0) cc_final: 0.8175 (tt0) REVERT: q 158 GLU cc_start: 0.8460 (mp0) cc_final: 0.8223 (mp0) REVERT: q 165 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8122 (tm-30) REVERT: s 184 GLU cc_start: 0.8381 (mm-30) cc_final: 0.7890 (mt-10) REVERT: t 5 MET cc_start: 0.8986 (mmm) cc_final: 0.8213 (mmm) REVERT: t 43 MET cc_start: 0.8564 (ttp) cc_final: 0.7588 (tmm) REVERT: t 59 ASP cc_start: 0.8767 (m-30) cc_final: 0.8266 (m-30) REVERT: t 110 MET cc_start: 0.7762 (mtm) cc_final: 0.7503 (mpp) REVERT: t 214 MET cc_start: 0.7800 (mtt) cc_final: 0.7312 (tmm) outliers start: 279 outliers final: 187 residues processed: 1327 average time/residue: 0.9174 time to fit residues: 2135.0321 Evaluate side-chains 1263 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 1037 time to evaluate : 9.598 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 172 ASP Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 410 VAL Chi-restraints excluded: chain U residue 437 TYR Chi-restraints excluded: chain U residue 465 LEU Chi-restraints excluded: chain U residue 521 LEU Chi-restraints excluded: chain U residue 584 TYR Chi-restraints excluded: chain U residue 683 VAL Chi-restraints excluded: chain U residue 685 GLN Chi-restraints excluded: chain U residue 777 HIS Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain U residue 912 ILE Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 210 CYS Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 266 GLN Chi-restraints excluded: chain V residue 302 TYR Chi-restraints excluded: chain V residue 347 GLN Chi-restraints excluded: chain V residue 350 GLN Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 403 ILE Chi-restraints excluded: chain V residue 437 ILE Chi-restraints excluded: chain W residue 45 GLU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 118 LEU Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 414 ASN Chi-restraints excluded: chain X residue 94 ASP Chi-restraints excluded: chain X residue 110 CYS Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 261 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 286 TRP Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 82 PHE Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 144 VAL Chi-restraints excluded: chain Z residue 145 HIS Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 268 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain b residue 94 HIS Chi-restraints excluded: chain b residue 141 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 266 THR Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 42 LYS Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 85 TYR Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 727 PHE Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 395 PHE Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 269 GLU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 329 LEU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 73 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 213 THR Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain E residue 48 LYS Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 83 CYS Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 123 SER Chi-restraints excluded: chain E residue 143 ARG Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 50 LYS Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain H residue 206 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 102 VAL Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 35 SER Chi-restraints excluded: chain K residue 79 SER Chi-restraints excluded: chain K residue 205 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 56 LEU Chi-restraints excluded: chain L residue 72 ILE Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 127 ILE Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain P residue 75 GLU Chi-restraints excluded: chain P residue 78 GLU Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 100 VAL Chi-restraints excluded: chain Q residue 102 LEU Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain R residue 136 TYR Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 12 ILE Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 119 GLU Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 50 ILE Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 117 ILE Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 175 LEU Chi-restraints excluded: chain i residue 207 SER Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain l residue 12 VAL Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain l residue 228 ASP Chi-restraints excluded: chain m residue 186 CYS Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 17 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 98 ILE Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 43 CYS Chi-restraints excluded: chain o residue 127 MET Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 75 GLU Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain q residue 70 ARG Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain r residue 100 MET Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 45 VAL Chi-restraints excluded: chain t residue 192 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1154 optimal weight: 8.9990 chunk 1216 optimal weight: 0.3980 chunk 1109 optimal weight: 2.9990 chunk 1182 optimal weight: 3.9990 chunk 1215 optimal weight: 10.0000 chunk 711 optimal weight: 0.3980 chunk 515 optimal weight: 0.9990 chunk 928 optimal weight: 0.7980 chunk 363 optimal weight: 3.9990 chunk 1068 optimal weight: 0.8980 chunk 1118 optimal weight: 3.9990 overall best weight: 0.6982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 777 HIS ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 170 GLN Y 48 ASN ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 56 ASN ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 171 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 75 ASN F 130 GLN H 166 ASN K 214 ASN L 4 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 185 ASN m 32 ASN m 120 HIS ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7442 moved from start: 0.5076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.063 105521 Z= 0.156 Angle : 0.636 18.588 142757 Z= 0.314 Chirality : 0.042 0.351 16246 Planarity : 0.004 0.073 18462 Dihedral : 6.051 119.795 14738 Min Nonbonded Distance : 1.924 Molprobity Statistics. All-atom Clashscore : 11.88 Ramachandran Plot: Outliers : 0.08 % Allowed : 7.47 % Favored : 92.45 % Rotamer: Outliers : 2.17 % Allowed : 17.95 % Favored : 79.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.76 (0.08), residues: 13243 helix: 0.73 (0.07), residues: 6041 sheet: -0.16 (0.12), residues: 1895 loop : -2.13 (0.08), residues: 5307 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.001 TRP X 225 HIS 0.023 0.001 HIS U 777 PHE 0.042 0.001 PHE a 63 TYR 0.028 0.001 TYR j 21 ARG 0.008 0.000 ARG h 113 *********************** 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 1327 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1088 time to evaluate : 9.728 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: U 188 MET cc_start: 0.8247 (tpt) cc_final: 0.7266 (tpt) REVERT: U 247 GLN cc_start: 0.6241 (mm110) cc_final: 0.5614 (tt0) REVERT: U 520 MET cc_start: 0.6800 (mmm) cc_final: 0.5385 (mtp) REVERT: U 532 MET cc_start: 0.8403 (mpp) cc_final: 0.7901 (mpp) REVERT: U 654 MET cc_start: 0.8722 (tpt) cc_final: 0.8315 (tpt) REVERT: U 695 MET cc_start: 0.7559 (ttp) cc_final: 0.7166 (ttp) REVERT: U 748 LEU cc_start: 0.9135 (mp) cc_final: 0.8827 (mt) REVERT: U 912 ILE cc_start: 0.6717 (OUTLIER) cc_final: 0.6312 (tt) REVERT: V 175 MET cc_start: 0.6742 (ptp) cc_final: 0.6290 (ptp) REVERT: V 180 ARG cc_start: 0.9272 (mmm160) cc_final: 0.8894 (mmm160) REVERT: V 210 CYS cc_start: 0.8270 (OUTLIER) cc_final: 0.7791 (p) REVERT: V 266 GLN cc_start: 0.6442 (OUTLIER) cc_final: 0.6123 (pm20) REVERT: V 350 GLN cc_start: 0.8469 (OUTLIER) cc_final: 0.8215 (mp10) REVERT: V 494 MET cc_start: 0.7709 (tmm) cc_final: 0.7182 (tmm) REVERT: W 3 ASP cc_start: 0.8152 (p0) cc_final: 0.7440 (t70) REVERT: W 16 MET cc_start: 0.6615 (mmt) cc_final: 0.5833 (tpt) REVERT: W 20 TYR cc_start: 0.7061 (t80) cc_final: 0.6660 (p90) REVERT: W 45 GLU cc_start: 0.7077 (OUTLIER) cc_final: 0.6631 (pm20) REVERT: W 73 MET cc_start: 0.6934 (OUTLIER) cc_final: 0.6681 (mpp) REVERT: W 148 THR cc_start: 0.7521 (OUTLIER) cc_final: 0.7177 (t) REVERT: W 174 TYR cc_start: 0.6960 (m-80) cc_final: 0.6571 (m-80) REVERT: W 193 CYS cc_start: 0.8342 (m) cc_final: 0.8059 (t) REVERT: W 229 LEU cc_start: 0.8548 (mp) cc_final: 0.7807 (tp) REVERT: W 230 MET cc_start: 0.9168 (tpp) cc_final: 0.8822 (tmm) REVERT: W 451 MET cc_start: 0.8003 (tmm) cc_final: 0.7585 (ppp) REVERT: X 160 MET cc_start: 0.5266 (ptm) cc_final: 0.4914 (ptm) REVERT: X 198 ASN cc_start: 0.7772 (t0) cc_final: 0.7040 (t0) REVERT: X 212 MET cc_start: 0.8569 (ttm) cc_final: 0.8133 (tpp) REVERT: X 224 ASP cc_start: 0.7077 (t0) cc_final: 0.6191 (m-30) REVERT: X 233 TYR cc_start: 0.8908 (t80) cc_final: 0.8521 (t80) REVERT: X 237 GLU cc_start: 0.9156 (mm-30) cc_final: 0.8699 (mm-30) REVERT: X 254 MET cc_start: 0.8903 (ptt) cc_final: 0.8186 (ptt) REVERT: X 257 CYS cc_start: 0.8612 (t) cc_final: 0.7899 (p) REVERT: X 278 ARG cc_start: 0.8931 (tpt90) cc_final: 0.8557 (ttt180) REVERT: X 296 ASN cc_start: 0.8453 (t0) cc_final: 0.8121 (m-40) REVERT: X 407 MET cc_start: 0.8909 (mmm) cc_final: 0.8705 (mmm) REVERT: X 416 ASN cc_start: 0.9066 (m-40) cc_final: 0.8328 (t0) REVERT: Y 26 LEU cc_start: 0.8682 (tp) cc_final: 0.8326 (tp) REVERT: Y 130 LYS cc_start: 0.5931 (ttpt) cc_final: 0.5657 (ttpt) REVERT: Y 193 ASP cc_start: 0.8539 (t0) cc_final: 0.7717 (t0) REVERT: Y 199 GLU cc_start: 0.8943 (tp30) cc_final: 0.8714 (tp30) REVERT: Y 238 GLU cc_start: 0.8658 (tm-30) cc_final: 0.8435 (tm-30) REVERT: Z 34 ARG cc_start: 0.6210 (ttp-170) cc_final: 0.5900 (tmm-80) REVERT: Z 73 ASP cc_start: 0.8505 (m-30) cc_final: 0.8199 (m-30) REVERT: Z 78 MET cc_start: 0.8870 (tpt) cc_final: 0.8471 (tpp) REVERT: Z 115 TYR cc_start: 0.8981 (m-80) cc_final: 0.8748 (m-80) REVERT: Z 194 GLN cc_start: 0.9609 (mm-40) cc_final: 0.8578 (mp10) REVERT: Z 288 LYS cc_start: 0.7768 (mmmt) cc_final: 0.7545 (tmtt) REVERT: a 98 GLU cc_start: 0.8603 (OUTLIER) cc_final: 0.8214 (pp20) REVERT: a 193 GLN cc_start: 0.7545 (OUTLIER) cc_final: 0.7184 (mp10) REVERT: a 238 TYR cc_start: 0.7881 (m-80) cc_final: 0.7604 (m-10) REVERT: a 268 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8645 (mm) REVERT: b 70 ARG cc_start: 0.8057 (mmm-85) cc_final: 0.7483 (mmm-85) REVERT: b 76 HIS cc_start: 0.8094 (m90) cc_final: 0.7736 (m-70) REVERT: b 90 ILE cc_start: 0.7399 (OUTLIER) cc_final: 0.7055 (tt) REVERT: b 135 LYS cc_start: 0.9189 (ttpt) cc_final: 0.8865 (tptp) REVERT: c 26 ASP cc_start: 0.8108 (p0) cc_final: 0.7259 (m-30) REVERT: c 57 MET cc_start: 0.9247 (mtm) cc_final: 0.8915 (mtm) REVERT: c 71 ASP cc_start: 0.8857 (t0) cc_final: 0.8209 (t0) REVERT: c 160 PHE cc_start: 0.8474 (m-80) cc_final: 0.8143 (m-80) REVERT: c 167 MET cc_start: 0.7952 (tpp) cc_final: 0.7635 (tpp) REVERT: c 216 MET cc_start: 0.8809 (ttm) cc_final: 0.8151 (tpp) REVERT: c 256 ASN cc_start: 0.8318 (t0) cc_final: 0.7897 (t0) REVERT: d 1 MET cc_start: 0.7418 (ppp) cc_final: 0.6926 (tpt) REVERT: d 9 TRP cc_start: 0.6531 (OUTLIER) cc_final: 0.5107 (p-90) REVERT: d 65 ARG cc_start: 0.8473 (tpt90) cc_final: 0.8192 (tpt90) REVERT: d 67 ASP cc_start: 0.7390 (t0) cc_final: 0.7124 (p0) REVERT: d 255 MET cc_start: 0.8217 (tmm) cc_final: 0.7927 (tmm) REVERT: e 1 MET cc_start: 0.1551 (pmt) cc_final: 0.0540 (mmm) REVERT: f 1 MET cc_start: 0.2432 (mpp) cc_final: 0.2042 (ptm) REVERT: f 131 MET cc_start: 0.3504 (tmm) cc_final: 0.3132 (tmm) REVERT: f 140 LEU cc_start: 0.3521 (OUTLIER) cc_final: 0.3090 (mt) REVERT: f 226 TYR cc_start: 0.0454 (p90) cc_final: 0.0136 (p90) REVERT: f 331 LEU cc_start: 0.5183 (tt) cc_final: 0.4923 (mp) REVERT: f 340 MET cc_start: -0.0606 (tmt) cc_final: -0.2602 (ptp) REVERT: f 416 MET cc_start: -0.0830 (tpp) cc_final: -0.1106 (tpp) REVERT: f 680 ARG cc_start: 0.2013 (mtt180) cc_final: 0.1015 (mtt180) REVERT: f 838 ARG cc_start: 0.0963 (OUTLIER) cc_final: -0.0763 (tpt170) REVERT: A 95 VAL cc_start: 0.8020 (OUTLIER) cc_final: 0.7778 (t) REVERT: A 138 MET cc_start: 0.8095 (ttp) cc_final: 0.7349 (ttp) REVERT: A 262 GLU cc_start: 0.8997 (mm-30) cc_final: 0.8742 (mm-30) REVERT: A 299 MET cc_start: 0.8900 (tmm) cc_final: 0.8488 (tmm) REVERT: A 312 ARG cc_start: 0.8430 (OUTLIER) cc_final: 0.7502 (ptt-90) REVERT: A 384 GLU cc_start: 0.8233 (mt-10) cc_final: 0.7908 (mt-10) REVERT: A 411 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8170 (tm-30) REVERT: B 130 GLU cc_start: 0.8866 (pm20) cc_final: 0.8351 (pm20) REVERT: B 132 TYR cc_start: 0.8526 (t80) cc_final: 0.8217 (t80) REVERT: B 164 MET cc_start: 0.7776 (tmm) cc_final: 0.7136 (ppp) REVERT: B 254 GLU cc_start: 0.8438 (pt0) cc_final: 0.8125 (pt0) REVERT: B 288 ASP cc_start: 0.8712 (p0) cc_final: 0.8393 (p0) REVERT: B 405 MET cc_start: 0.8856 (mmm) cc_final: 0.8530 (mmt) REVERT: C 72 TYR cc_start: 0.7640 (m-80) cc_final: 0.7256 (m-80) REVERT: C 127 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8785 (pp) REVERT: C 150 MET cc_start: 0.8822 (OUTLIER) cc_final: 0.8472 (pmm) REVERT: C 391 MET cc_start: 0.7415 (mmm) cc_final: 0.5770 (tmm) REVERT: D 141 ASP cc_start: 0.8208 (t70) cc_final: 0.7791 (t0) REVERT: D 153 MET cc_start: 0.7684 (tpp) cc_final: 0.7467 (tpp) REVERT: D 399 PHE cc_start: 0.8627 (OUTLIER) cc_final: 0.8256 (t80) REVERT: E 50 LEU cc_start: 0.8155 (OUTLIER) cc_final: 0.7740 (mt) REVERT: E 66 GLU cc_start: 0.8190 (tp30) cc_final: 0.7902 (tp30) REVERT: E 102 MET cc_start: 0.8738 (mtp) cc_final: 0.8498 (mtp) REVERT: E 118 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8715 (tm) REVERT: E 143 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.7811 (tmm-80) REVERT: E 144 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7473 (mp0) REVERT: E 234 GLU cc_start: 0.8178 (mm-30) cc_final: 0.7691 (mp0) REVERT: E 347 CYS cc_start: 0.8603 (m) cc_final: 0.8401 (m) REVERT: E 352 MET cc_start: 0.9133 (tpp) cc_final: 0.8756 (mmm) REVERT: E 355 ILE cc_start: 0.7914 (OUTLIER) cc_final: 0.7518 (mt) REVERT: E 379 LYS cc_start: 0.9163 (tttt) cc_final: 0.8873 (tppp) REVERT: F 121 CYS cc_start: 0.8369 (m) cc_final: 0.7779 (m) REVERT: F 196 GLN cc_start: 0.8149 (tt0) cc_final: 0.7740 (pp30) REVERT: F 206 MET cc_start: 0.8759 (mtm) cc_final: 0.8477 (mtm) REVERT: F 255 GLN cc_start: 0.9008 (tp40) cc_final: 0.8762 (tp40) REVERT: F 266 LYS cc_start: 0.8667 (ttmp) cc_final: 0.8254 (tptm) REVERT: F 270 ASP cc_start: 0.8667 (t0) cc_final: 0.8397 (t0) REVERT: F 342 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8942 (tt) REVERT: F 353 GLU cc_start: 0.7649 (pp20) cc_final: 0.7130 (tm-30) REVERT: G 11 ARG cc_start: 0.8184 (mtp85) cc_final: 0.7746 (mtm180) REVERT: G 58 ASP cc_start: 0.7907 (m-30) cc_final: 0.7659 (p0) REVERT: G 75 ASN cc_start: 0.7943 (m-40) cc_final: 0.7348 (t0) REVERT: G 83 MET cc_start: 0.7149 (ptp) cc_final: 0.6648 (ptm) REVERT: G 93 ARG cc_start: 0.8627 (tpp80) cc_final: 0.8313 (tpp80) REVERT: G 138 MET cc_start: 0.8739 (tpt) cc_final: 0.8280 (tpt) REVERT: G 144 ASP cc_start: 0.8796 (m-30) cc_final: 0.8045 (m-30) REVERT: G 150 GLN cc_start: 0.7701 (pt0) cc_final: 0.7243 (pt0) REVERT: G 172 GLN cc_start: 0.7048 (tt0) cc_final: 0.6686 (tt0) REVERT: G 180 GLU cc_start: 0.9114 (tm-30) cc_final: 0.8790 (tm-30) REVERT: H 50 LYS cc_start: 0.7552 (OUTLIER) cc_final: 0.6668 (ptpt) REVERT: H 51 LYS cc_start: 0.8844 (mtpp) cc_final: 0.7756 (mmtm) REVERT: H 103 GLU cc_start: 0.8558 (tt0) cc_final: 0.8144 (mt-10) REVERT: H 120 GLU cc_start: 0.8983 (OUTLIER) cc_final: 0.8669 (pt0) REVERT: I 6 ASP cc_start: 0.8890 (t70) cc_final: 0.8585 (t70) REVERT: I 89 GLU cc_start: 0.8646 (tp30) cc_final: 0.8032 (tp30) REVERT: I 90 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8582 (pt) REVERT: I 98 LEU cc_start: 0.8527 (tt) cc_final: 0.8272 (tt) REVERT: J 56 GLU cc_start: 0.8062 (pm20) cc_final: 0.7396 (tm-30) REVERT: J 105 GLU cc_start: 0.8430 (tm-30) cc_final: 0.8110 (tm-30) REVERT: J 148 ASP cc_start: 0.8445 (OUTLIER) cc_final: 0.7862 (t0) REVERT: J 175 ASN cc_start: 0.8985 (t0) cc_final: 0.8402 (p0) REVERT: J 211 MET cc_start: 0.8144 (OUTLIER) cc_final: 0.7901 (mtp) REVERT: J 224 GLU cc_start: 0.9085 (mp0) cc_final: 0.8412 (mp0) REVERT: K 25 GLU cc_start: 0.7324 (tp30) cc_final: 0.6657 (tp30) REVERT: K 29 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7910 (mm-30) REVERT: K 71 ASP cc_start: 0.8375 (t0) cc_final: 0.7699 (t0) REVERT: K 95 GLU cc_start: 0.8650 (tp30) cc_final: 0.8085 (tp30) REVERT: K 107 MET cc_start: 0.7124 (ttm) cc_final: 0.5860 (ttm) REVERT: K 157 ASP cc_start: 0.8041 (t0) cc_final: 0.7540 (t0) REVERT: K 216 GLU cc_start: 0.8848 (pm20) cc_final: 0.8188 (pm20) REVERT: L 24 TYR cc_start: 0.8780 (m-80) cc_final: 0.8299 (m-80) REVERT: L 88 MET cc_start: 0.8808 (mmm) cc_final: 0.8556 (mmm) REVERT: L 153 TYR cc_start: 0.9003 (p90) cc_final: 0.8413 (p90) REVERT: L 180 MET cc_start: 0.9338 (mmm) cc_final: 0.8896 (tpt) REVERT: M 93 GLU cc_start: 0.8774 (tm-30) cc_final: 0.8536 (tm-30) REVERT: M 184 MET cc_start: 0.8539 (mtm) cc_final: 0.8098 (mtm) REVERT: M 202 ASP cc_start: 0.7815 (p0) cc_final: 0.7125 (p0) REVERT: M 212 GLU cc_start: 0.8118 (tt0) cc_final: 0.7880 (mt-10) REVERT: N 95 MET cc_start: 0.8027 (mmm) cc_final: 0.7774 (mmm) REVERT: N 98 ILE cc_start: 0.8933 (mm) cc_final: 0.8469 (tp) REVERT: N 104 ASP cc_start: 0.8308 (t0) cc_final: 0.7610 (t0) REVERT: N 164 MET cc_start: 0.8069 (mtp) cc_final: 0.7584 (mtp) REVERT: O 30 ASN cc_start: 0.9167 (t0) cc_final: 0.8650 (t0) REVERT: O 68 LEU cc_start: 0.8696 (tp) cc_final: 0.8404 (tp) REVERT: O 148 GLU cc_start: 0.7195 (pm20) cc_final: 0.6554 (pp20) REVERT: P 34 MET cc_start: 0.8352 (tmm) cc_final: 0.8042 (tmm) REVERT: P 78 GLU cc_start: 0.8477 (OUTLIER) cc_final: 0.7887 (mt-10) REVERT: P 97 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6676 (mt-10) REVERT: P 106 GLU cc_start: 0.8698 (mt-10) cc_final: 0.8112 (mp0) REVERT: P 131 MET cc_start: 0.7083 (mmm) cc_final: 0.6859 (mmm) REVERT: P 165 GLU cc_start: 0.8206 (mm-30) cc_final: 0.7986 (tp30) REVERT: P 204 MET cc_start: 0.8891 (mmm) cc_final: 0.8501 (mmp) REVERT: Q 3 TYR cc_start: 0.8349 (t80) cc_final: 0.7866 (t80) REVERT: Q 165 GLU cc_start: 0.8680 (mt-10) cc_final: 0.8389 (mt-10) REVERT: R 117 GLU cc_start: 0.8517 (mp0) cc_final: 0.8115 (mp0) REVERT: R 154 ASP cc_start: 0.8040 (m-30) cc_final: 0.7727 (t0) REVERT: R 164 THR cc_start: 0.9454 (p) cc_final: 0.9231 (p) REVERT: S 18 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7785 (tm-30) REVERT: S 162 GLU cc_start: 0.8479 (pm20) cc_final: 0.7793 (pp20) REVERT: T 5 MET cc_start: 0.9051 (mmm) cc_final: 0.8838 (mmm) REVERT: T 43 MET cc_start: 0.7466 (mtp) cc_final: 0.7171 (ttt) REVERT: T 173 MET cc_start: 0.8705 (mmm) cc_final: 0.8299 (mmt) REVERT: g 11 ARG cc_start: 0.8157 (mmt180) cc_final: 0.7701 (mtm110) REVERT: g 131 MET cc_start: 0.8412 (mpp) cc_final: 0.8115 (mpp) REVERT: g 132 ARG cc_start: 0.8652 (ttp80) cc_final: 0.8278 (tmm-80) REVERT: h 49 GLU cc_start: 0.8717 (tm-30) cc_final: 0.8210 (tp30) REVERT: h 79 MET cc_start: 0.7128 (ptp) cc_final: 0.6165 (tpt) REVERT: h 123 GLN cc_start: 0.7731 (tt0) cc_final: 0.7493 (tt0) REVERT: h 159 LYS cc_start: 0.8710 (mttm) cc_final: 0.7938 (tmtt) REVERT: h 171 LYS cc_start: 0.8537 (mtpt) cc_final: 0.8198 (mttp) REVERT: i 41 ASP cc_start: 0.8682 (p0) cc_final: 0.8415 (p0) REVERT: i 108 GLU cc_start: 0.8283 (tm-30) cc_final: 0.7905 (tm-30) REVERT: i 175 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8967 (mm) REVERT: i 207 SER cc_start: 0.8902 (OUTLIER) cc_final: 0.8606 (p) REVERT: j 21 TYR cc_start: 0.8896 (m-10) cc_final: 0.8524 (m-80) REVERT: j 92 GLN cc_start: 0.8624 (tp-100) cc_final: 0.8048 (tp40) REVERT: j 154 HIS cc_start: 0.6799 (OUTLIER) cc_final: 0.6026 (t70) REVERT: k 32 LYS cc_start: 0.8657 (mtmm) cc_final: 0.8209 (mttm) REVERT: k 78 MET cc_start: 0.8447 (ptp) cc_final: 0.7906 (ptp) REVERT: k 107 MET cc_start: 0.7790 (ttm) cc_final: 0.7530 (ttt) REVERT: k 156 MET cc_start: 0.9238 (tmm) cc_final: 0.8260 (tmm) REVERT: k 196 LYS cc_start: 0.9016 (ttpt) cc_final: 0.8671 (ttmm) REVERT: k 203 LYS cc_start: 0.9203 (tttp) cc_final: 0.8795 (tppt) REVERT: k 206 MET cc_start: 0.8530 (ptp) cc_final: 0.8288 (ptp) REVERT: l 94 ASP cc_start: 0.7935 (p0) cc_final: 0.7674 (p0) REVERT: l 225 ASP cc_start: 0.7988 (p0) cc_final: 0.7070 (t0) REVERT: l 228 ASP cc_start: 0.6691 (OUTLIER) cc_final: 0.6169 (p0) REVERT: m 150 MET cc_start: 0.8311 (tmm) cc_final: 0.7788 (tmm) REVERT: m 212 GLU cc_start: 0.8191 (mt-10) cc_final: 0.7447 (mp0) REVERT: n 39 ASP cc_start: 0.8788 (m-30) cc_final: 0.8283 (p0) REVERT: n 106 GLN cc_start: 0.8359 (tm130) cc_final: 0.8136 (tm-30) REVERT: n 164 MET cc_start: 0.7777 (mtp) cc_final: 0.7396 (mtp) REVERT: o 22 GLU cc_start: 0.8882 (tp30) cc_final: 0.8583 (tm-30) REVERT: o 30 ASN cc_start: 0.8230 (t0) cc_final: 0.7663 (t0) REVERT: o 64 GLU cc_start: 0.8704 (tt0) cc_final: 0.8259 (tm-30) REVERT: o 82 MET cc_start: 0.8716 (mtt) cc_final: 0.8361 (mtt) REVERT: o 114 TYR cc_start: 0.8296 (m-80) cc_final: 0.7824 (m-80) REVERT: o 121 LYS cc_start: 0.8900 (ttmt) cc_final: 0.8475 (ttmm) REVERT: o 127 MET cc_start: 0.7751 (OUTLIER) cc_final: 0.7431 (ttp) REVERT: o 135 MET cc_start: 0.8291 (tpp) cc_final: 0.7814 (tpp) REVERT: p 34 MET cc_start: 0.8619 (ppp) cc_final: 0.8114 (tmm) REVERT: p 45 MET cc_start: 0.8555 (mmm) cc_final: 0.8140 (mmp) REVERT: p 144 GLU cc_start: 0.7814 (mp0) cc_final: 0.7497 (mp0) REVERT: p 171 MET cc_start: 0.9255 (mmm) cc_final: 0.8802 (mmm) REVERT: p 183 MET cc_start: 0.8139 (mmm) cc_final: 0.7171 (mmm) REVERT: q 2 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7789 (mp0) REVERT: q 158 GLU cc_start: 0.8466 (mp0) cc_final: 0.8250 (mp0) REVERT: q 165 GLU cc_start: 0.8387 (mt-10) cc_final: 0.8114 (tm-30) REVERT: s 31 GLU cc_start: 0.8676 (pp20) cc_final: 0.8132 (pp20) REVERT: s 184 GLU cc_start: 0.8528 (mm-30) cc_final: 0.7891 (mt-10) REVERT: t 5 MET cc_start: 0.8994 (mmm) cc_final: 0.8242 (mmm) REVERT: t 43 MET cc_start: 0.8482 (ttp) cc_final: 0.7579 (tmm) REVERT: t 59 ASP cc_start: 0.8788 (m-30) cc_final: 0.8308 (m-30) REVERT: t 110 MET cc_start: 0.7746 (mtm) cc_final: 0.7486 (mpp) REVERT: t 214 MET cc_start: 0.7668 (mtt) cc_final: 0.7289 (tmm) outliers start: 239 outliers final: 182 residues processed: 1270 average time/residue: 0.8977 time to fit residues: 2001.6321 Evaluate side-chains 1261 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 1042 time to evaluate : 9.641 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 172 ASP Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 410 VAL Chi-restraints excluded: chain U residue 437 TYR Chi-restraints excluded: chain U residue 465 LEU Chi-restraints excluded: chain U residue 521 LEU Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain U residue 683 VAL Chi-restraints excluded: chain U residue 685 GLN Chi-restraints excluded: chain U residue 777 HIS Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain U residue 912 ILE Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 210 CYS Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 266 GLN Chi-restraints excluded: chain V residue 302 TYR Chi-restraints excluded: chain V residue 347 GLN Chi-restraints excluded: chain V residue 350 GLN Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 437 ILE Chi-restraints excluded: chain W residue 45 GLU Chi-restraints excluded: chain W residue 53 GLN Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 118 LEU Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 414 ASN Chi-restraints excluded: chain X residue 94 ASP Chi-restraints excluded: chain X residue 110 CYS Chi-restraints excluded: chain X residue 134 VAL Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 261 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 277 VAL Chi-restraints excluded: chain Y residue 286 TRP Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 82 PHE Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 144 VAL Chi-restraints excluded: chain Z residue 145 HIS Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain Z residue 240 VAL Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 268 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain b residue 94 HIS Chi-restraints excluded: chain b residue 141 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 266 THR Chi-restraints excluded: chain c residue 300 LEU Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 42 LYS Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 85 TYR Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 395 PHE Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 269 GLU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain C residue 127 LEU Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 329 LEU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 73 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 213 THR Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain E residue 48 LYS Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 83 CYS Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 143 ARG Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 198 LEU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 50 LYS Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain H residue 206 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 164 ILE Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 102 VAL Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 211 MET Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 35 SER Chi-restraints excluded: chain K residue 205 VAL Chi-restraints excluded: chain L residue 4 ASN Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 72 ILE Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 127 ILE Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 78 GLU Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 100 VAL Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain R residue 136 TYR Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain g residue 50 ILE Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 117 ILE Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 175 LEU Chi-restraints excluded: chain i residue 207 SER Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain l residue 228 ASP Chi-restraints excluded: chain m residue 186 CYS Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 17 ASP Chi-restraints excluded: chain n residue 38 HIS Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 127 MET Chi-restraints excluded: chain p residue 75 GLU Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain r residue 100 MET Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 45 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 1178 optimal weight: 0.5980 chunk 776 optimal weight: 9.9990 chunk 1250 optimal weight: 6.9990 chunk 763 optimal weight: 5.9990 chunk 593 optimal weight: 5.9990 chunk 869 optimal weight: 7.9990 chunk 1312 optimal weight: 5.9990 chunk 1207 optimal weight: 0.9980 chunk 1044 optimal weight: 5.9990 chunk 108 optimal weight: 4.9990 chunk 807 optimal weight: 2.9990 overall best weight: 3.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 670 ASN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 56 ASN b 142 ASN ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 428 GLN f 677 HIS f 766 GLN A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 171 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 434 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 166 ASN K 214 ASN L 4 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 32 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7490 moved from start: 0.5243 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 105521 Z= 0.248 Angle : 0.677 18.262 142757 Z= 0.338 Chirality : 0.044 0.304 16246 Planarity : 0.004 0.076 18462 Dihedral : 6.126 122.703 14738 Min Nonbonded Distance : 1.845 Molprobity Statistics. All-atom Clashscore : 13.25 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.23 % Favored : 91.69 % Rotamer: Outliers : 2.27 % Allowed : 18.12 % Favored : 79.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.76 (0.08), residues: 13243 helix: 0.74 (0.07), residues: 6058 sheet: -0.24 (0.12), residues: 1916 loop : -2.12 (0.08), residues: 5269 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP c 225 HIS 0.011 0.001 HIS U 777 PHE 0.044 0.002 PHE U 778 TYR 0.044 0.001 TYR L 6 ARG 0.009 0.000 ARG W 94 ********************** 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 1284 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 250 poor density : 1034 time to evaluate : 9.791 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 188 MET cc_start: 0.8242 (tpt) cc_final: 0.7328 (tpt) REVERT: U 233 LEU cc_start: 0.7017 (tt) cc_final: 0.6661 (mt) REVERT: U 247 GLN cc_start: 0.5902 (mm110) cc_final: 0.5279 (tt0) REVERT: U 520 MET cc_start: 0.7012 (mmm) cc_final: 0.5732 (mtp) REVERT: U 532 MET cc_start: 0.8411 (mpp) cc_final: 0.7898 (mpp) REVERT: U 556 MET cc_start: 0.7722 (tpp) cc_final: 0.7457 (tmm) REVERT: U 654 MET cc_start: 0.8804 (tpt) cc_final: 0.8437 (tpt) REVERT: U 748 LEU cc_start: 0.9178 (mp) cc_final: 0.8789 (mt) REVERT: U 912 ILE cc_start: 0.6383 (OUTLIER) cc_final: 0.6001 (tt) REVERT: V 180 ARG cc_start: 0.9268 (mmm160) cc_final: 0.8802 (mmp80) REVERT: V 210 CYS cc_start: 0.8235 (OUTLIER) cc_final: 0.7802 (p) REVERT: V 266 GLN cc_start: 0.6802 (OUTLIER) cc_final: 0.6369 (pm20) REVERT: V 350 GLN cc_start: 0.8522 (OUTLIER) cc_final: 0.8292 (mp10) REVERT: V 494 MET cc_start: 0.7813 (tmm) cc_final: 0.7203 (tmm) REVERT: W 3 ASP cc_start: 0.8164 (p0) cc_final: 0.7294 (t70) REVERT: W 16 MET cc_start: 0.6655 (mmt) cc_final: 0.5881 (tpt) REVERT: W 20 TYR cc_start: 0.7125 (t80) cc_final: 0.6647 (p90) REVERT: W 45 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6480 (pm20) REVERT: W 73 MET cc_start: 0.7118 (OUTLIER) cc_final: 0.6843 (mpp) REVERT: W 148 THR cc_start: 0.7345 (OUTLIER) cc_final: 0.7094 (t) REVERT: W 174 TYR cc_start: 0.7165 (m-80) cc_final: 0.6670 (m-80) REVERT: W 193 CYS cc_start: 0.8320 (m) cc_final: 0.8100 (t) REVERT: W 214 PHE cc_start: 0.7284 (m-10) cc_final: 0.7071 (m-80) REVERT: W 229 LEU cc_start: 0.8647 (mp) cc_final: 0.7798 (tp) REVERT: W 230 MET cc_start: 0.9245 (tpp) cc_final: 0.8950 (tmm) REVERT: W 305 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.7891 (mm) REVERT: W 451 MET cc_start: 0.8162 (tmm) cc_final: 0.7703 (ppp) REVERT: X 198 ASN cc_start: 0.8043 (t0) cc_final: 0.7312 (t0) REVERT: X 212 MET cc_start: 0.8617 (ttm) cc_final: 0.8173 (tpp) REVERT: X 224 ASP cc_start: 0.6950 (t0) cc_final: 0.6188 (m-30) REVERT: X 233 TYR cc_start: 0.8915 (t80) cc_final: 0.8541 (t80) REVERT: X 237 GLU cc_start: 0.9165 (mm-30) cc_final: 0.8688 (mm-30) REVERT: X 241 SER cc_start: 0.7473 (m) cc_final: 0.7253 (p) REVERT: X 254 MET cc_start: 0.8927 (ptt) cc_final: 0.8259 (ptt) REVERT: X 257 CYS cc_start: 0.8637 (t) cc_final: 0.7823 (p) REVERT: X 260 MET cc_start: 0.7433 (OUTLIER) cc_final: 0.6987 (ppp) REVERT: X 278 ARG cc_start: 0.8979 (tpt90) cc_final: 0.8635 (ttt180) REVERT: X 296 ASN cc_start: 0.8527 (t0) cc_final: 0.8154 (m-40) REVERT: X 416 ASN cc_start: 0.9061 (m-40) cc_final: 0.8510 (t0) REVERT: Y 26 LEU cc_start: 0.8733 (tp) cc_final: 0.8384 (tp) REVERT: Y 193 ASP cc_start: 0.8715 (t0) cc_final: 0.7899 (t0) REVERT: Y 238 GLU cc_start: 0.8690 (tm-30) cc_final: 0.8397 (tm-30) REVERT: Z 34 ARG cc_start: 0.6249 (ttp-170) cc_final: 0.5951 (tmm-80) REVERT: Z 73 ASP cc_start: 0.8581 (m-30) cc_final: 0.8297 (m-30) REVERT: Z 78 MET cc_start: 0.8914 (tpt) cc_final: 0.8607 (tpp) REVERT: Z 115 TYR cc_start: 0.8957 (m-80) cc_final: 0.8697 (m-80) REVERT: Z 256 GLN cc_start: 0.8141 (OUTLIER) cc_final: 0.6899 (mm-40) REVERT: Z 288 LYS cc_start: 0.7652 (mmmt) cc_final: 0.7450 (tmtt) REVERT: a 98 GLU cc_start: 0.8643 (OUTLIER) cc_final: 0.8228 (pp20) REVERT: a 193 GLN cc_start: 0.7490 (OUTLIER) cc_final: 0.7102 (mp10) REVERT: a 238 TYR cc_start: 0.7919 (m-80) cc_final: 0.7638 (m-10) REVERT: a 268 LEU cc_start: 0.8868 (OUTLIER) cc_final: 0.8643 (mm) REVERT: b 70 ARG cc_start: 0.8123 (mmm-85) cc_final: 0.7540 (mmm-85) REVERT: b 76 HIS cc_start: 0.8195 (m90) cc_final: 0.7836 (m-70) REVERT: b 90 ILE cc_start: 0.7534 (OUTLIER) cc_final: 0.7177 (tt) REVERT: b 135 LYS cc_start: 0.9119 (ttpt) cc_final: 0.8879 (tptp) REVERT: c 71 ASP cc_start: 0.8841 (t0) cc_final: 0.8464 (t70) REVERT: c 167 MET cc_start: 0.8010 (tpp) cc_final: 0.7695 (tpp) REVERT: c 216 MET cc_start: 0.8875 (ttm) cc_final: 0.8328 (tpp) REVERT: d 9 TRP cc_start: 0.6659 (OUTLIER) cc_final: 0.5098 (p-90) REVERT: d 67 ASP cc_start: 0.7514 (t0) cc_final: 0.7174 (p0) REVERT: d 255 MET cc_start: 0.8201 (tmm) cc_final: 0.7919 (tmm) REVERT: e 1 MET cc_start: 0.1518 (pmt) cc_final: 0.0640 (mmt) REVERT: e 49 GLU cc_start: 0.8654 (tp30) cc_final: 0.8111 (tm-30) REVERT: f 1 MET cc_start: 0.2489 (mpp) cc_final: 0.2054 (ptm) REVERT: f 131 MET cc_start: 0.3476 (tmm) cc_final: 0.3120 (tmm) REVERT: f 140 LEU cc_start: 0.3840 (OUTLIER) cc_final: 0.3466 (mt) REVERT: f 196 MET cc_start: -0.0718 (mtm) cc_final: -0.2524 (tpt) REVERT: f 226 TYR cc_start: -0.0002 (p90) cc_final: -0.0215 (p90) REVERT: f 294 MET cc_start: 0.1777 (ttt) cc_final: 0.1495 (mtm) REVERT: f 331 LEU cc_start: 0.5240 (tt) cc_final: 0.4968 (mp) REVERT: f 340 MET cc_start: -0.0502 (tmt) cc_final: -0.2586 (ptp) REVERT: f 416 MET cc_start: -0.0839 (tpp) cc_final: -0.1155 (tpp) REVERT: f 680 ARG cc_start: 0.2075 (mtt180) cc_final: 0.1025 (mtt180) REVERT: f 825 MET cc_start: -0.0216 (ptp) cc_final: -0.0904 (ptt) REVERT: f 838 ARG cc_start: 0.1148 (OUTLIER) cc_final: -0.0648 (tpt170) REVERT: A 95 VAL cc_start: 0.8220 (OUTLIER) cc_final: 0.7973 (t) REVERT: A 138 MET cc_start: 0.8174 (ttp) cc_final: 0.7453 (ttp) REVERT: A 233 THR cc_start: 0.8314 (t) cc_final: 0.8057 (t) REVERT: A 262 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8753 (mm-30) REVERT: A 299 MET cc_start: 0.8828 (tmm) cc_final: 0.8391 (tmm) REVERT: A 384 GLU cc_start: 0.8258 (mt-10) cc_final: 0.7945 (mt-10) REVERT: B 132 TYR cc_start: 0.8568 (t80) cc_final: 0.8236 (t80) REVERT: B 164 MET cc_start: 0.7817 (tmm) cc_final: 0.7175 (ppp) REVERT: B 254 GLU cc_start: 0.8545 (pt0) cc_final: 0.8215 (pt0) REVERT: B 288 ASP cc_start: 0.8772 (p0) cc_final: 0.8441 (p0) REVERT: B 405 MET cc_start: 0.8821 (mmm) cc_final: 0.8407 (mmt) REVERT: C 138 MET cc_start: 0.8601 (mpp) cc_final: 0.8323 (mpp) REVERT: C 150 MET cc_start: 0.8793 (OUTLIER) cc_final: 0.8270 (pmm) REVERT: C 391 MET cc_start: 0.7531 (mmm) cc_final: 0.5862 (tmm) REVERT: D 141 ASP cc_start: 0.8281 (t70) cc_final: 0.7965 (t0) REVERT: D 399 PHE cc_start: 0.8673 (OUTLIER) cc_final: 0.8290 (t80) REVERT: E 50 LEU cc_start: 0.8227 (OUTLIER) cc_final: 0.7724 (mt) REVERT: E 66 GLU cc_start: 0.8157 (tp30) cc_final: 0.7851 (tp30) REVERT: E 143 ARG cc_start: 0.8604 (OUTLIER) cc_final: 0.7802 (tmm-80) REVERT: E 144 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7409 (mp0) REVERT: E 234 GLU cc_start: 0.8358 (mm-30) cc_final: 0.7763 (mp0) REVERT: E 277 MET cc_start: 0.8082 (mmt) cc_final: 0.7764 (mmp) REVERT: E 347 CYS cc_start: 0.8629 (m) cc_final: 0.8423 (m) REVERT: E 352 MET cc_start: 0.9180 (tpp) cc_final: 0.8917 (mmm) REVERT: E 379 LYS cc_start: 0.9167 (tttt) cc_final: 0.8872 (tppp) REVERT: F 121 CYS cc_start: 0.8304 (m) cc_final: 0.7629 (m) REVERT: F 206 MET cc_start: 0.8707 (mtm) cc_final: 0.8422 (mtm) REVERT: F 255 GLN cc_start: 0.8981 (tp40) cc_final: 0.8722 (tp40) REVERT: F 266 LYS cc_start: 0.8549 (ttmp) cc_final: 0.8151 (tptm) REVERT: F 270 ASP cc_start: 0.8717 (t0) cc_final: 0.8464 (t0) REVERT: F 353 GLU cc_start: 0.7758 (pp20) cc_final: 0.7266 (tm-30) REVERT: G 11 ARG cc_start: 0.8205 (mtp85) cc_final: 0.7790 (mtm180) REVERT: G 58 ASP cc_start: 0.7902 (m-30) cc_final: 0.7669 (p0) REVERT: G 75 ASN cc_start: 0.7920 (m-40) cc_final: 0.7463 (t0) REVERT: G 83 MET cc_start: 0.7430 (ptp) cc_final: 0.6920 (ptm) REVERT: G 93 ARG cc_start: 0.8665 (tpp80) cc_final: 0.8333 (tpp80) REVERT: G 144 ASP cc_start: 0.8815 (m-30) cc_final: 0.8182 (m-30) REVERT: G 150 GLN cc_start: 0.7729 (pt0) cc_final: 0.7253 (pt0) REVERT: G 172 GLN cc_start: 0.7180 (tt0) cc_final: 0.6813 (tt0) REVERT: G 180 GLU cc_start: 0.9120 (tm-30) cc_final: 0.8805 (tm-30) REVERT: H 50 LYS cc_start: 0.7429 (OUTLIER) cc_final: 0.6451 (ptpt) REVERT: H 51 LYS cc_start: 0.8870 (mtpp) cc_final: 0.7738 (mmtp) REVERT: H 103 GLU cc_start: 0.8590 (tt0) cc_final: 0.8078 (mt-10) REVERT: I 89 GLU cc_start: 0.8671 (tp30) cc_final: 0.8161 (tp30) REVERT: I 90 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8583 (pt) REVERT: J 118 TYR cc_start: 0.8666 (OUTLIER) cc_final: 0.7346 (t80) REVERT: J 148 ASP cc_start: 0.8449 (OUTLIER) cc_final: 0.7853 (t0) REVERT: J 224 GLU cc_start: 0.9029 (mp0) cc_final: 0.8279 (mp0) REVERT: K 29 GLU cc_start: 0.8210 (mm-30) cc_final: 0.7987 (mm-30) REVERT: K 71 ASP cc_start: 0.8412 (t0) cc_final: 0.7813 (m-30) REVERT: K 95 GLU cc_start: 0.8709 (tp30) cc_final: 0.8173 (tp30) REVERT: K 107 MET cc_start: 0.7285 (ttm) cc_final: 0.6422 (ttp) REVERT: K 157 ASP cc_start: 0.8108 (t0) cc_final: 0.7632 (t0) REVERT: K 216 GLU cc_start: 0.8901 (pm20) cc_final: 0.8276 (pm20) REVERT: L 7 ASP cc_start: 0.8552 (t0) cc_final: 0.8131 (p0) REVERT: L 56 LEU cc_start: 0.8162 (OUTLIER) cc_final: 0.7761 (pp) REVERT: L 72 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8300 (pp) REVERT: L 153 TYR cc_start: 0.9034 (p90) cc_final: 0.8577 (p90) REVERT: L 180 MET cc_start: 0.9353 (mmm) cc_final: 0.8912 (mmp) REVERT: M 93 GLU cc_start: 0.8703 (tm-30) cc_final: 0.8465 (tm-30) REVERT: M 202 ASP cc_start: 0.7942 (p0) cc_final: 0.7174 (p0) REVERT: M 212 GLU cc_start: 0.8264 (tt0) cc_final: 0.7962 (mt-10) REVERT: N 95 MET cc_start: 0.8073 (mmm) cc_final: 0.7819 (mmm) REVERT: N 164 MET cc_start: 0.8152 (mtp) cc_final: 0.7673 (mtp) REVERT: P 4 MET cc_start: 0.9462 (mmp) cc_final: 0.9192 (mmp) REVERT: P 34 MET cc_start: 0.8320 (tmm) cc_final: 0.7960 (tmm) REVERT: P 78 GLU cc_start: 0.8528 (OUTLIER) cc_final: 0.7842 (mt-10) REVERT: P 97 GLU cc_start: 0.7284 (mt-10) cc_final: 0.7014 (mt-10) REVERT: P 106 GLU cc_start: 0.8860 (mt-10) cc_final: 0.8208 (mp0) REVERT: P 131 MET cc_start: 0.7081 (mmm) cc_final: 0.6880 (mmm) REVERT: P 165 GLU cc_start: 0.8324 (mm-30) cc_final: 0.8076 (tp30) REVERT: P 204 MET cc_start: 0.8912 (mmm) cc_final: 0.8498 (mmp) REVERT: Q 165 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8419 (mt-10) REVERT: R 117 GLU cc_start: 0.8543 (mp0) cc_final: 0.8046 (mp0) REVERT: R 148 GLU cc_start: 0.8468 (mm-30) cc_final: 0.7692 (mp0) REVERT: R 151 GLN cc_start: 0.8585 (mt0) cc_final: 0.8245 (mp10) REVERT: S 18 GLU cc_start: 0.8172 (tm-30) cc_final: 0.7837 (tm-30) REVERT: T 3 ASN cc_start: 0.8505 (m-40) cc_final: 0.7997 (p0) REVERT: T 5 MET cc_start: 0.9090 (mmm) cc_final: 0.8811 (mmm) REVERT: T 43 MET cc_start: 0.7656 (mtp) cc_final: 0.7293 (ttt) REVERT: T 110 MET cc_start: 0.8889 (ptp) cc_final: 0.8599 (mtm) REVERT: T 119 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7956 (pm20) REVERT: T 173 MET cc_start: 0.8722 (mmm) cc_final: 0.8274 (mmt) REVERT: g 11 ARG cc_start: 0.8263 (mmt180) cc_final: 0.7722 (mtm110) REVERT: g 131 MET cc_start: 0.8544 (mpp) cc_final: 0.8137 (mpp) REVERT: g 132 ARG cc_start: 0.8745 (ttp80) cc_final: 0.8347 (tmm-80) REVERT: h 49 GLU cc_start: 0.8711 (tm-30) cc_final: 0.8223 (tp30) REVERT: h 79 MET cc_start: 0.7257 (ptp) cc_final: 0.6183 (tpt) REVERT: h 123 GLN cc_start: 0.7578 (tt0) cc_final: 0.7317 (tt0) REVERT: h 159 LYS cc_start: 0.8773 (mttm) cc_final: 0.7976 (tmtt) REVERT: h 171 LYS cc_start: 0.8552 (mtpt) cc_final: 0.8191 (mttp) REVERT: i 41 ASP cc_start: 0.8718 (p0) cc_final: 0.8436 (p0) REVERT: i 108 GLU cc_start: 0.8414 (tm-30) cc_final: 0.8045 (tm-30) REVERT: i 175 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8951 (mm) REVERT: j 21 TYR cc_start: 0.8931 (m-10) cc_final: 0.8531 (m-80) REVERT: j 92 GLN cc_start: 0.8712 (tp-100) cc_final: 0.8219 (tp40) REVERT: j 154 HIS cc_start: 0.7059 (OUTLIER) cc_final: 0.6222 (t70) REVERT: k 32 LYS cc_start: 0.8586 (mtmm) cc_final: 0.8134 (mttm) REVERT: k 78 MET cc_start: 0.8474 (ptp) cc_final: 0.8028 (ptm) REVERT: k 107 MET cc_start: 0.7844 (ttm) cc_final: 0.7571 (ttt) REVERT: k 156 MET cc_start: 0.9255 (tmm) cc_final: 0.8283 (tmm) REVERT: k 196 LYS cc_start: 0.9016 (ttpt) cc_final: 0.8621 (ttmm) REVERT: k 203 LYS cc_start: 0.9142 (tttp) cc_final: 0.8736 (tppt) REVERT: k 206 MET cc_start: 0.8515 (ptp) cc_final: 0.8277 (ptp) REVERT: l 94 ASP cc_start: 0.7989 (p0) cc_final: 0.7723 (p0) REVERT: l 176 MET cc_start: 0.8929 (tpt) cc_final: 0.8692 (tpt) REVERT: l 228 ASP cc_start: 0.6828 (OUTLIER) cc_final: 0.6324 (p0) REVERT: m 150 MET cc_start: 0.8392 (tmm) cc_final: 0.7852 (tmm) REVERT: n 32 ASP cc_start: 0.8309 (p0) cc_final: 0.7658 (t0) REVERT: n 39 ASP cc_start: 0.8819 (m-30) cc_final: 0.8303 (p0) REVERT: n 106 GLN cc_start: 0.8344 (tm130) cc_final: 0.8125 (tm-30) REVERT: o 22 GLU cc_start: 0.8912 (tp30) cc_final: 0.8582 (tm-30) REVERT: o 30 ASN cc_start: 0.8282 (t0) cc_final: 0.7715 (t0) REVERT: o 64 GLU cc_start: 0.8771 (tt0) cc_final: 0.8346 (tm-30) REVERT: o 82 MET cc_start: 0.8757 (mtt) cc_final: 0.8387 (mtt) REVERT: o 114 TYR cc_start: 0.8242 (m-80) cc_final: 0.7745 (m-80) REVERT: o 121 LYS cc_start: 0.8876 (ttmt) cc_final: 0.8471 (tttp) REVERT: o 127 MET cc_start: 0.7956 (OUTLIER) cc_final: 0.7555 (ttp) REVERT: o 135 MET cc_start: 0.8302 (tpp) cc_final: 0.7804 (tpp) REVERT: p 45 MET cc_start: 0.8541 (mmm) cc_final: 0.8134 (mmp) REVERT: p 88 MET cc_start: 0.8816 (tmm) cc_final: 0.8288 (tmm) REVERT: p 144 GLU cc_start: 0.8031 (mp0) cc_final: 0.7551 (mp0) REVERT: p 171 MET cc_start: 0.9235 (mmm) cc_final: 0.8802 (mmm) REVERT: p 183 MET cc_start: 0.8340 (mmm) cc_final: 0.7283 (mmm) REVERT: q 2 GLU cc_start: 0.8227 (OUTLIER) cc_final: 0.7798 (mp0) REVERT: q 58 GLU cc_start: 0.8407 (tt0) cc_final: 0.7942 (tm-30) REVERT: q 158 GLU cc_start: 0.8489 (mp0) cc_final: 0.8279 (mp0) REVERT: q 165 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8151 (tm-30) REVERT: s 184 GLU cc_start: 0.8468 (mm-30) cc_final: 0.8196 (mt-10) REVERT: t 5 MET cc_start: 0.9031 (mmm) cc_final: 0.8106 (mmm) REVERT: t 50 MET cc_start: 0.8234 (ptt) cc_final: 0.8018 (ptt) REVERT: t 59 ASP cc_start: 0.8798 (m-30) cc_final: 0.8242 (m-30) REVERT: t 110 MET cc_start: 0.7907 (OUTLIER) cc_final: 0.7578 (mpp) REVERT: t 214 MET cc_start: 0.7797 (mtt) cc_final: 0.7298 (tmm) outliers start: 250 outliers final: 190 residues processed: 1230 average time/residue: 0.8942 time to fit residues: 1935.9821 Evaluate side-chains 1227 residues out of total 11390 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1000 time to evaluate : 9.632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 172 ASP Chi-restraints excluded: chain U residue 364 VAL Chi-restraints excluded: chain U residue 410 VAL Chi-restraints excluded: chain U residue 437 TYR Chi-restraints excluded: chain U residue 521 LEU Chi-restraints excluded: chain U residue 656 LEU Chi-restraints excluded: chain U residue 683 VAL Chi-restraints excluded: chain U residue 685 GLN Chi-restraints excluded: chain U residue 777 HIS Chi-restraints excluded: chain U residue 885 MET Chi-restraints excluded: chain U residue 908 ILE Chi-restraints excluded: chain U residue 912 ILE Chi-restraints excluded: chain V residue 105 SER Chi-restraints excluded: chain V residue 140 ASP Chi-restraints excluded: chain V residue 167 LEU Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 210 CYS Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 266 GLN Chi-restraints excluded: chain V residue 347 GLN Chi-restraints excluded: chain V residue 350 GLN Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 437 ILE Chi-restraints excluded: chain W residue 45 GLU Chi-restraints excluded: chain W residue 54 THR Chi-restraints excluded: chain W residue 73 MET Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 118 LEU Chi-restraints excluded: chain W residue 137 TYR Chi-restraints excluded: chain W residue 148 THR Chi-restraints excluded: chain W residue 177 MET Chi-restraints excluded: chain W residue 305 LEU Chi-restraints excluded: chain W residue 343 SER Chi-restraints excluded: chain W residue 384 LEU Chi-restraints excluded: chain W residue 414 ASN Chi-restraints excluded: chain X residue 94 ASP Chi-restraints excluded: chain X residue 110 CYS Chi-restraints excluded: chain X residue 134 VAL Chi-restraints excluded: chain X residue 151 SER Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 260 MET Chi-restraints excluded: chain X residue 261 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain Y residue 249 VAL Chi-restraints excluded: chain Y residue 277 VAL Chi-restraints excluded: chain Y residue 286 TRP Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 319 MET Chi-restraints excluded: chain Y residue 377 LEU Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 82 PHE Chi-restraints excluded: chain Z residue 105 ASP Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 144 VAL Chi-restraints excluded: chain Z residue 145 HIS Chi-restraints excluded: chain Z residue 193 ASN Chi-restraints excluded: chain Z residue 205 LEU Chi-restraints excluded: chain Z residue 214 LYS Chi-restraints excluded: chain Z residue 240 VAL Chi-restraints excluded: chain Z residue 256 GLN Chi-restraints excluded: chain Z residue 279 LYS Chi-restraints excluded: chain a residue 81 LEU Chi-restraints excluded: chain a residue 98 GLU Chi-restraints excluded: chain a residue 151 VAL Chi-restraints excluded: chain a residue 165 THR Chi-restraints excluded: chain a residue 193 GLN Chi-restraints excluded: chain a residue 268 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 8 VAL Chi-restraints excluded: chain b residue 90 ILE Chi-restraints excluded: chain b residue 94 HIS Chi-restraints excluded: chain b residue 141 ILE Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 196 LEU Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 266 THR Chi-restraints excluded: chain d residue 9 TRP Chi-restraints excluded: chain d residue 42 LYS Chi-restraints excluded: chain d residue 63 ILE Chi-restraints excluded: chain d residue 85 TYR Chi-restraints excluded: chain d residue 112 VAL Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 173 THR Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain e residue 43 TRP Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 128 VAL Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 344 VAL Chi-restraints excluded: chain f residue 715 HIS Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 773 LYS Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 838 ARG Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 312 ARG Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 430 MET Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 269 GLU Chi-restraints excluded: chain B residue 277 HIS Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 231 VAL Chi-restraints excluded: chain C residue 329 LEU Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 73 LEU Chi-restraints excluded: chain D residue 139 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 213 THR Chi-restraints excluded: chain D residue 353 ASN Chi-restraints excluded: chain D residue 399 PHE Chi-restraints excluded: chain E residue 48 LYS Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain E residue 118 LEU Chi-restraints excluded: chain E residue 143 ARG Chi-restraints excluded: chain E residue 144 GLU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 198 LEU Chi-restraints excluded: chain F residue 225 MET Chi-restraints excluded: chain F residue 240 CYS Chi-restraints excluded: chain F residue 282 ILE Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain G residue 10 ASP Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 50 LYS Chi-restraints excluded: chain H residue 74 LEU Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 74 CYS Chi-restraints excluded: chain I residue 76 VAL Chi-restraints excluded: chain I residue 90 LEU Chi-restraints excluded: chain I residue 92 LEU Chi-restraints excluded: chain I residue 164 ILE Chi-restraints excluded: chain I residue 226 ARG Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 70 CYS Chi-restraints excluded: chain J residue 102 VAL Chi-restraints excluded: chain J residue 113 SER Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 148 ASP Chi-restraints excluded: chain J residue 205 ASN Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 20 ARG Chi-restraints excluded: chain K residue 35 SER Chi-restraints excluded: chain K residue 205 VAL Chi-restraints excluded: chain L residue 4 ASN Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 56 LEU Chi-restraints excluded: chain L residue 72 ILE Chi-restraints excluded: chain L residue 205 LEU Chi-restraints excluded: chain M residue 40 ARG Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 188 ASP Chi-restraints excluded: chain N residue 127 ILE Chi-restraints excluded: chain N residue 142 THR Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 78 GLU Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 39 SER Chi-restraints excluded: chain Q residue 100 VAL Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 150 THR Chi-restraints excluded: chain R residue 3 THR Chi-restraints excluded: chain R residue 17 ASP Chi-restraints excluded: chain R residue 121 ILE Chi-restraints excluded: chain R residue 136 TYR Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 21 VAL Chi-restraints excluded: chain T residue 119 GLU Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain g residue 50 ILE Chi-restraints excluded: chain g residue 150 GLN Chi-restraints excluded: chain h residue 46 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 71 ASP Chi-restraints excluded: chain i residue 117 ILE Chi-restraints excluded: chain i residue 166 ASN Chi-restraints excluded: chain i residue 175 LEU Chi-restraints excluded: chain i residue 176 LYS Chi-restraints excluded: chain i residue 207 SER Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain j residue 220 LEU Chi-restraints excluded: chain l residue 205 LEU Chi-restraints excluded: chain l residue 206 THR Chi-restraints excluded: chain l residue 228 ASP Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 186 CYS Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 99 ILE Chi-restraints excluded: chain n residue 173 VAL Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 127 MET Chi-restraints excluded: chain p residue 75 GLU Chi-restraints excluded: chain p residue 77 LYS Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain q residue 88 LEU Chi-restraints excluded: chain q residue 121 LEU Chi-restraints excluded: chain r residue 21 THR Chi-restraints excluded: chain r residue 100 MET Chi-restraints excluded: chain s residue 164 VAL Chi-restraints excluded: chain t residue 45 VAL Chi-restraints excluded: chain t residue 110 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1317 random chunks: chunk 640 optimal weight: 4.9990 chunk 829 optimal weight: 5.9990 chunk 1112 optimal weight: 0.3980 chunk 320 optimal weight: 8.9990 chunk 963 optimal weight: 6.9990 chunk 154 optimal weight: 8.9990 chunk 290 optimal weight: 9.9990 chunk 1046 optimal weight: 5.9990 chunk 437 optimal weight: 10.0000 chunk 1074 optimal weight: 5.9990 chunk 132 optimal weight: 5.9990 overall best weight: 4.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 670 ASN U 734 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 41 GLN ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 346 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 105 HIS ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 88 GLN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 750 GLN A 165 GLN ** A 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 171 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 65 GLN ** F 434 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 436 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 123 GLN I 166 ASN J 120 GLN K 214 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 175 ASN T 185 ASN ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 GLN ** k 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 43 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 32 ASN ** q 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3755 r_free = 0.3755 target = 0.096251 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.068712 restraints weight = 341164.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.070667 restraints weight = 165167.039| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3253 r_free = 0.3253 target = 0.070848 restraints weight = 106017.431| |-----------------------------------------------------------------------------| r_work (final): 0.3229 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3229 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3229 r_free = 0.3229 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3229 r_free = 0.3229 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 5 | |-----------------------------------------------------------------------------| r_final: 0.3229 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8302 moved from start: 0.5531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.105 105521 Z= 0.332 Angle : 0.730 18.500 142757 Z= 0.369 Chirality : 0.045 0.309 16246 Planarity : 0.005 0.080 18462 Dihedral : 6.361 122.176 14736 Min Nonbonded Distance : 1.848 Molprobity Statistics. All-atom Clashscore : 14.63 Ramachandran Plot: Outliers : 0.08 % Allowed : 8.73 % Favored : 91.19 % Rotamer: Outliers : 2.35 % Allowed : 18.17 % Favored : 79.48 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.07), residues: 13243 helix: 0.60 (0.07), residues: 6046 sheet: -0.32 (0.12), residues: 1905 loop : -2.20 (0.08), residues: 5292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP X 225 HIS 0.010 0.001 HIS U 777 PHE 0.043 0.002 PHE a 63 TYR 0.065 0.002 TYR L 6 ARG 0.013 0.001 ARG W 94 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33745.80 seconds wall clock time: 589 minutes 3.07 seconds (35343.07 seconds total)