Starting phenix.real_space_refine on Thu Mar 21 11:37:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msk_9222/03_2024/6msk_9222_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msk_9222/03_2024/6msk_9222.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msk_9222/03_2024/6msk_9222.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msk_9222/03_2024/6msk_9222.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msk_9222/03_2024/6msk_9222_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msk_9222/03_2024/6msk_9222_updated.pdb" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 14 5.49 5 Mg 5 5.21 5 S 607 5.16 5 C 66429 2.51 5 N 18087 2.21 5 O 20079 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 616": "NH1" <-> "NH2" Residue "V ARG 236": "NH1" <-> "NH2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 355": "NH1" <-> "NH2" Residue "V ARG 397": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "NH1" <-> "NH2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 137": "NH1" <-> "NH2" Residue "Y ARG 176": "NH1" <-> "NH2" Residue "Y ARG 177": "NH1" <-> "NH2" Residue "Y ARG 267": "NH1" <-> "NH2" Residue "Y ARG 297": "NH1" <-> "NH2" Residue "Y ARG 300": "NH1" <-> "NH2" Residue "Y ARG 312": "NH1" <-> "NH2" Residue "Y ARG 342": "NH1" <-> "NH2" Residue "Y ARG 358": "NH1" <-> "NH2" Residue "Y ARG 379": "NH1" <-> "NH2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "Z TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 267": "NH1" <-> "NH2" Residue "a TYR 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 196": "NH1" <-> "NH2" Residue "a ARG 226": "NH1" <-> "NH2" Residue "a ARG 270": "NH1" <-> "NH2" Residue "a ARG 284": "NH1" <-> "NH2" Residue "a ARG 289": "NH1" <-> "NH2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "c TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 52": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 111": "NH1" <-> "NH2" Residue "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 23": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 32": "NH1" <-> "NH2" Residue "B ARG 249": "NH1" <-> "NH2" Residue "B ARG 303": "NH1" <-> "NH2" Residue "B ARG 307": "NH1" <-> "NH2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 201": "NH1" <-> "NH2" Residue "C ARG 258": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "D ARG 326": "NH1" <-> "NH2" Residue "D TYR 417": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 113": "NH1" <-> "NH2" Residue "E ARG 161": "NH1" <-> "NH2" Residue "E ARG 185": "NH1" <-> "NH2" Residue "E ARG 241": "NH1" <-> "NH2" Residue "E ARG 251": "NH1" <-> "NH2" Residue "E ARG 255": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F GLU 299": "OE1" <-> "OE2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 347": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "G ARG 11": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "K ARG 10": "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 TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "N ARG 166": "NH1" <-> "NH2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 182": "NH1" <-> "NH2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "h ARG 4": "NH1" <-> "NH2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "n ARG 166": "NH1" <-> "NH2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 182": "NH1" <-> "NH2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 105222 Number of models: 1 Model: "" Number of chains: 53 Chain: "U" Number of atoms: 6828 Number of conformers: 1 Conformer: "" Number of residues, atoms: 872, 6828 Classifications: {'peptide': 872} Link IDs: {'PTRANS': 31, 'TRANS': 840} Chain breaks: 1 Chain: "V" Number of atoms: 3852 Number of conformers: 1 Conformer: "" Number of residues, atoms: 480, 3852 Classifications: {'peptide': 480} Link IDs: {'PTRANS': 22, 'TRANS': 457} Chain: "W" Number of atoms: 3703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3703 Classifications: {'peptide': 456} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 446} Chain: "X" Number of atoms: 3009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3009 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 368} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2281 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 9, 'TRANS': 276} Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 2260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2260 Classifications: {'peptide': 287} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 275} Chain: "d" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2116 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 245} Chain: "e" Number of atoms: 334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 334 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 38} Chain breaks: 1 Chain: "f" Number of atoms: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'CIS': 3, 'PCIS': 1, 'PTRANS': 33, 'TRANS': 851} Chain: "A" Number of atoms: 3229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 413, 3229 Classifications: {'peptide': 413} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 23, 'TRANS': 389} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "B" Number of atoms: 3207 Number of conformers: 1 Conformer: "" Number of residues, atoms: 411, 3207 Classifications: {'peptide': 411} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 21, 'TRANS': 389} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 23 Chain: "C" Number of atoms: 3105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 396, 3105 Classifications: {'peptide': 396} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 379} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 9 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: 3040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3040 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 17, 'TRANS': 361} Chain: "E" Number of atoms: 3097 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 3097 Classifications: {'peptide': 389} Link IDs: {'PTRANS': 19, 'TRANS': 369} Chain: "F" Number of atoms: 3098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 395, 3098 Classifications: {'peptide': 395} Modifications used: {'COO': 1} Link IDs: {'CIS': 2, 'PTRANS': 17, 'TRANS': 375} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "v" Number of atoms: 180 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 180 Classifications: {'peptide': 36} Incomplete info: {'truncation_to_alanine': 36} Link IDs: {'TRANS': 35} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 108 Unresolved non-hydrogen dihedrals: 36 Planarities with less than four sites: {'UNK:plan-1': 36} Unresolved non-hydrogen planarities: 36 Chain: "G" Number of atoms: 1820 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1820 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'CIS': 2, 'PTRANS': 8, 'TRANS': 228} 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: 1692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1692 Classifications: {'peptide': 230} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 218} Unresolved non-hydrogen bonds: 105 Unresolved non-hydrogen angles: 131 Unresolved non-hydrogen dihedrals: 91 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: 1895 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1895 Classifications: {'peptide': 248} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'CIS': 3, 'PTRANS': 5, 'TRANS': 239} 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: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1729 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'CIS': 2, 'PTRANS': 7, 'TRANS': 218} Chain breaks: 1 Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "L" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "M" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "N" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "O" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1585 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "Q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "R" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "g" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "h" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "i" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "j" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1704 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 223 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 82 Chain: "k" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "l" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "m" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "n" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "o" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "p" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1585 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "r" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "s" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "t" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 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: 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: "D" 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} Chain: "F" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 12 residue: pdb=" N ALA X 359 " occ=0.50 ... (3 atoms not shown) pdb=" CB ALA X 359 " occ=0.50 residue: pdb=" N GLN X 380 " occ=0.50 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.50 residue: pdb=" N GLY Z 30 " occ=0.38 ... (2 atoms not shown) pdb=" O GLY Z 30 " occ=0.38 residue: pdb=" N ILE b 90 " occ=0.46 ... (6 atoms not shown) pdb=" CD1 ILE b 90 " occ=0.46 residue: pdb=" N SER b 115 " occ=0.70 ... (4 atoms not shown) pdb=" OG SER b 115 " occ=0.70 residue: pdb=" N ILE b 140 " occ=0.39 ... (6 atoms not shown) pdb=" CD1 ILE b 140 " occ=0.39 residue: pdb=" N VAL b 173 " occ=0.89 ... (5 atoms not shown) pdb=" CG2 VAL b 173 " occ=0.89 residue: pdb=" N GLY b 191 " occ=0.50 ... (2 atoms not shown) pdb=" O GLY b 191 " occ=0.50 residue: pdb=" N ILE d 63 " occ=0.78 ... (6 atoms not shown) pdb=" CD1 ILE d 63 " occ=0.78 residue: pdb=" N SER d 70 " occ=0.95 ... (4 atoms not shown) pdb=" OG SER d 70 " occ=0.95 residue: pdb=" N MET d 95 " occ=0.66 ... (6 atoms not shown) pdb=" CE MET d 95 " occ=0.66 residue: pdb=" N MET d 144 " occ=0.52 ... (6 atoms not shown) pdb=" CE MET d 144 " occ=0.52 Time building chain proxies: 41.26, per 1000 atoms: 0.39 Number of scatterers: 105222 At special positions: 0 Unit cell: (331.54, 193.855, 214.405, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 S 607 16.00 P 14 15.00 Mg 5 11.99 O 20079 8.00 N 18087 7.00 C 66429 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS U 633 " - pdb=" SG CYS U 659 " distance=2.03 Simple disulfide: pdb=" SG CYS A 236 " - pdb=" SG CYS A 270 " distance=2.04 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.03 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.10 Conformation dependent library (CDL) restraints added in 15.9 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 113 " 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25262 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: 483 helices and 83 sheets defined 54.7% alpha, 13.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 50.25 Creating SS restraints... Processing helix chain 'U' and resid 7 through 14 removed outlier: 4.396A pdb=" N LEU U 11 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU U 14 " --> pdb=" O SER U 10 " (cutoff:3.500A) Processing helix chain 'U' and resid 16 through 35 removed outlier: 3.571A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N PHE U 22 " --> pdb=" O GLN U 18 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS U 26 " --> pdb=" O PHE U 22 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL U 30 " --> pdb=" O LYS U 26 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N ASN U 32 " --> pdb=" O ASN U 28 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N ASP U 33 " --> pdb=" O ALA U 29 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TRP U 35 " --> pdb=" O VAL U 31 " (cutoff:3.500A) Processing helix chain 'U' and resid 36 through 42 removed outlier: 4.407A pdb=" N GLU U 40 " --> pdb=" O ALA U 36 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N SER U 41 " --> pdb=" O GLU U 37 " (cutoff:3.500A) Processing helix chain 'U' and resid 43 through 51 removed outlier: 3.545A pdb=" N GLU U 50 " --> pdb=" O GLU U 46 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP U 51 " --> pdb=" O VAL U 47 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 Processing helix chain 'U' and resid 73 through 85 removed outlier: 4.436A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 92 removed outlier: 4.458A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N ASP U 92 " --> pdb=" O PHE U 88 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 119 removed outlier: 3.765A pdb=" N GLU U 98 " --> pdb=" O SER U 94 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE U 100 " --> pdb=" O TYR U 96 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL U 113 " --> pdb=" O THR U 109 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASP U 117 " --> pdb=" O VAL U 113 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU U 118 " --> pdb=" O GLU U 114 " (cutoff:3.500A) Proline residue: U 119 - end of helix Processing helix chain 'U' and resid 128 through 145 removed outlier: 3.982A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS U 136 " --> pdb=" O GLY U 132 " (cutoff:3.500A) Processing helix chain 'U' and resid 147 through 158 removed outlier: 3.707A pdb=" N GLY U 152 " --> pdb=" O LYS U 148 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ILE U 153 " --> pdb=" O GLN U 149 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 3.962A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) Processing helix chain 'U' and resid 173 through 187 removed outlier: 4.944A pdb=" N LEU U 177 " --> pdb=" O VAL U 173 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N MET U 185 " --> pdb=" O LEU U 181 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 209 removed outlier: 4.042A pdb=" N ASN U 195 " --> pdb=" O LYS U 191 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N GLU U 209 " --> pdb=" O TYR U 205 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 5.090A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N ILE U 221 " --> pdb=" O CYS U 217 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE U 222 " --> pdb=" O GLN U 218 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 3.772A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP U 240 " --> pdb=" O LEU U 236 " (cutoff:3.500A) Processing helix chain 'U' and resid 241 through 256 removed outlier: 3.899A pdb=" N ALA U 245 " --> pdb=" O ASN U 241 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N TYR U 246 " --> pdb=" O LEU U 242 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N PHE U 250 " --> pdb=" O TYR U 246 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 270 removed outlier: 3.724A pdb=" N LEU U 261 " --> pdb=" O SER U 257 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N SER U 262 " --> pdb=" O GLN U 258 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG U 269 " --> pdb=" O ILE U 265 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N THR U 270 " --> pdb=" O GLN U 266 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 331 Processing helix chain 'U' and resid 332 through 346 removed outlier: 4.316A pdb=" N ASN U 346 " --> pdb=" O LEU U 342 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 360 removed outlier: 4.511A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA U 359 " --> pdb=" O ASN U 355 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N VAL U 360 " --> pdb=" O THR U 356 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.113A pdb=" N ALA U 368 " --> pdb=" O VAL U 364 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 4.949A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) Processing helix chain 'U' and resid 389 through 396 removed outlier: 5.255A pdb=" N LEU U 393 " --> pdb=" O ASN U 389 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ALA U 396 " --> pdb=" O TRP U 392 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 5.421A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ALA U 406 " --> pdb=" O PHE U 402 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N HIS U 412 " --> pdb=" O LEU U 408 " (cutoff:3.500A) Processing helix chain 'U' and resid 416 through 427 removed outlier: 4.223A pdb=" N LEU U 420 " --> pdb=" O GLU U 416 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU U 427 " --> pdb=" O MET U 423 " (cutoff:3.500A) Processing helix chain 'U' and resid 435 through 451 removed outlier: 4.082A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.803A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 486 removed outlier: 3.880A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 504 removed outlier: 3.510A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N ASP U 504 " --> pdb=" O ASN U 500 " (cutoff:3.500A) Processing helix chain 'U' and resid 506 through 521 removed outlier: 4.966A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 537 removed outlier: 3.926A pdb=" N ILE U 529 " --> pdb=" O ASN U 525 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU U 530 " --> pdb=" O ALA U 526 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 4.709A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL U 550 " --> pdb=" O ARG U 546 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 574 removed outlier: 3.519A pdb=" N CYS U 571 " --> pdb=" O ILE U 567 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASP U 573 " --> pdb=" O SER U 569 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N LYS U 574 " --> pdb=" O LEU U 570 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.678A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.558A pdb=" N LEU U 603 " --> pdb=" O ILE U 599 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.863A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE U 625 " --> pdb=" O SER U 621 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 643 removed outlier: 4.487A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 5.276A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SER U 643 " --> pdb=" O LEU U 639 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 661 removed outlier: 3.589A pdb=" N ARG U 649 " --> pdb=" O ASN U 645 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N CYS U 660 " --> pdb=" O LEU U 656 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ALA U 661 " --> pdb=" O GLY U 657 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 678 removed outlier: 6.161A pdb=" N ILE U 669 " --> pdb=" O ASN U 665 " (cutoff:3.500A) Proline residue: U 674 - end of helix removed outlier: 3.638A pdb=" N ASN U 677 " --> pdb=" O GLU U 673 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ASP U 678 " --> pdb=" O PRO U 674 " (cutoff:3.500A) Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.710A pdb=" N ARG U 684 " --> pdb=" O VAL U 680 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 Proline residue: U 704 - end of helix Processing helix chain 'U' and resid 705 through 719 removed outlier: 3.606A pdb=" N PHE U 709 " --> pdb=" O LYS U 705 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 4.265A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ASP U 738 " --> pdb=" O GLN U 734 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 3.524A pdb=" N VAL U 760 " --> pdb=" O HIS U 756 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL U 763 " --> pdb=" O SER U 759 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N PHE U 766 " --> pdb=" O GLY U 762 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 774 through 784 removed outlier: 5.239A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 774 through 784' Processing helix chain 'U' and resid 835 through 851 removed outlier: 3.600A pdb=" N LYS U 841 " --> pdb=" O ALA U 837 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LYS U 849 " --> pdb=" O GLU U 845 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU U 850 " --> pdb=" O LYS U 846 " (cutoff:3.500A) Processing helix chain 'U' and resid 863 through 872 removed outlier: 3.622A pdb=" N LYS U 867 " --> pdb=" O GLU U 863 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LYS U 868 " --> pdb=" O GLU U 864 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N LYS U 869 " --> pdb=" O LYS U 865 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N GLU U 870 " --> pdb=" O GLU U 866 " (cutoff:3.500A) Proline residue: U 871 - end of helix No H-bonds generated for 'chain 'U' and resid 863 through 872' Processing helix chain 'U' and resid 885 through 890 removed outlier: 3.841A pdb=" N LEU U 889 " --> pdb=" O MET U 885 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 885 through 890' Processing helix chain 'V' and resid 20 through 53 removed outlier: 4.180A pdb=" N GLN V 24 " --> pdb=" O GLY V 20 " (cutoff:3.500A) Proline residue: V 26 - end of helix Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 3.723A pdb=" N GLU V 36 " --> pdb=" O PRO V 32 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N MET V 37 " --> pdb=" O GLN V 33 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 72 removed outlier: 4.663A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 95 removed outlier: 4.446A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix removed outlier: 5.017A pdb=" N LEU V 95 " --> pdb=" O PRO V 91 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 121 removed outlier: 3.609A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 141 removed outlier: 3.798A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) Proline residue: V 138 - end of helix removed outlier: 3.813A pdb=" N THR V 141 " --> pdb=" O GLU V 137 " (cutoff:3.500A) Processing helix chain 'V' and resid 147 through 165 Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix Processing helix chain 'V' and resid 169 through 193 removed outlier: 6.899A pdb=" N ILE V 173 " --> pdb=" O LEU V 169 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 222 removed outlier: 5.231A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N TYR V 211 " --> pdb=" O ALA V 207 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ASP V 222 " --> pdb=" O TYR V 218 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 242 removed outlier: 3.560A pdb=" N ALA V 233 " --> pdb=" O SER V 229 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N LEU V 240 " --> pdb=" O ARG V 236 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG V 241 " --> pdb=" O THR V 237 " (cutoff:3.500A) removed outlier: 6.064A pdb=" N HIS V 242 " --> pdb=" O ALA V 238 " (cutoff:3.500A) Processing helix chain 'V' and resid 245 through 262 removed outlier: 3.692A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N SER V 262 " --> pdb=" O TYR V 258 " (cutoff:3.500A) Processing helix chain 'V' and resid 265 through 272 removed outlier: 4.056A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 6.693A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N LEU V 300 " --> pdb=" O LYS V 296 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 317 removed outlier: 3.657A pdb=" N ALA V 305 " --> pdb=" O GLU V 301 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Proline residue: V 317 - end of helix Processing helix chain 'V' and resid 322 through 340 removed outlier: 6.483A pdb=" N GLN V 326 " --> pdb=" O VAL V 322 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N VAL V 334 " --> pdb=" O LYS V 330 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL V 335 " --> pdb=" O LEU V 331 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 370 removed outlier: 5.165A pdb=" N ARG V 355 " --> pdb=" O PRO V 351 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N SER V 356 " --> pdb=" O SER V 352 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N MET V 358 " --> pdb=" O LYS V 354 " (cutoff:3.500A) Proline residue: V 359 - end of helix removed outlier: 3.509A pdb=" N LEU V 362 " --> pdb=" O MET V 358 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.132A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 Processing helix chain 'V' and resid 393 through 414 removed outlier: 4.067A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE V 403 " --> pdb=" O ARG V 399 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N GLY V 406 " --> pdb=" O VAL V 402 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL V 407 " --> pdb=" O ILE V 403 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.665A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 3.731A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) Processing helix chain 'V' and resid 471 through 494 removed outlier: 3.870A pdb=" N ALA V 475 " --> pdb=" O GLU V 471 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N GLN V 478 " --> pdb=" O LEU V 474 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA V 493 " --> pdb=" O MET V 489 " (cutoff:3.500A) Processing helix chain 'V' and resid 344 through 349 removed outlier: 5.172A pdb=" N GLN V 347 " --> pdb=" O ASP V 344 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N PHE V 348 " --> pdb=" O ARG V 345 " (cutoff:3.500A) Processing helix chain 'W' and resid 2 through 19 removed outlier: 3.855A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N VAL W 18 " --> pdb=" O VAL W 14 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 38 removed outlier: 3.865A pdb=" N VAL W 24 " --> pdb=" O TYR W 20 " (cutoff:3.500A) Proline residue: W 29 - end of helix Processing helix chain 'W' and resid 45 through 64 removed outlier: 3.813A pdb=" N LEU W 50 " --> pdb=" O THR W 46 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU W 51 " --> pdb=" O LEU W 47 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 86 removed outlier: 3.930A pdb=" N LYS W 72 " --> pdb=" O VAL W 68 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYR W 75 " --> pdb=" O VAL W 71 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TRP W 80 " --> pdb=" O GLU W 76 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N LEU W 83 " --> pdb=" O GLU W 79 " (cutoff:3.500A) removed outlier: 5.039A pdb=" N ASN W 84 " --> pdb=" O TRP W 80 " (cutoff:3.500A) Processing helix chain 'W' and resid 97 through 113 removed outlier: 3.839A pdb=" N MET W 104 " --> pdb=" O ALA W 100 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 132 removed outlier: 4.084A pdb=" N ARG W 129 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) Processing helix chain 'W' and resid 141 through 156 removed outlier: 4.674A pdb=" N LEU W 145 " --> pdb=" O GLU W 141 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ALA W 150 " --> pdb=" O THR W 146 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLN W 155 " --> pdb=" O THR W 151 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 176 removed outlier: 4.125A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N VAL W 171 " --> pdb=" O GLN W 167 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N THR W 173 " --> pdb=" O LEU W 169 " (cutoff:3.500A) Processing helix chain 'W' and resid 179 through 197 removed outlier: 4.732A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 211 removed outlier: 4.314A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ASN W 210 " --> pdb=" O SER W 206 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N THR W 211 " --> pdb=" O LYS W 207 " (cutoff:3.500A) Processing helix chain 'W' and resid 215 through 220 removed outlier: 3.607A pdb=" N THR W 219 " --> pdb=" O GLN W 215 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N GLU W 220 " --> pdb=" O GLU W 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 215 through 220' Processing helix chain 'W' and resid 222 through 236 removed outlier: 4.141A pdb=" N TYR W 227 " --> pdb=" O LYS W 223 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N ASN W 228 " --> pdb=" O LEU W 224 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LEU W 229 " --> pdb=" O LYS W 225 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N MET W 230 " --> pdb=" O TYR W 226 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N HIS W 236 " --> pdb=" O GLN W 232 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 258 removed outlier: 4.544A pdb=" N ASP W 252 " --> pdb=" O ARG W 248 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Proline residue: W 254 - end of helix removed outlier: 4.225A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) Processing helix chain 'W' and resid 260 through 277 removed outlier: 4.794A pdb=" N GLN W 264 " --> pdb=" O SER W 260 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 5.246A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA W 277 " --> pdb=" O TYR W 273 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 292 removed outlier: 3.650A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N GLY W 292 " --> pdb=" O HIS W 288 " (cutoff:3.500A) Processing helix chain 'W' and resid 299 through 310 removed outlier: 4.928A pdb=" N LYS W 303 " --> pdb=" O ILE W 299 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N THR W 310 " --> pdb=" O LEU W 306 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 330 removed outlier: 6.359A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) Processing helix chain 'W' and resid 334 through 341 Processing helix chain 'W' and resid 344 through 370 removed outlier: 3.547A pdb=" N GLU W 348 " --> pdb=" O THR W 344 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ARG W 364 " --> pdb=" O GLU W 360 " (cutoff:3.500A) removed outlier: 3.811A 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: 3.569A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASN W 399 " --> pdb=" O ASN W 395 " (cutoff:3.500A) Processing helix chain 'W' and resid 420 through 456 removed outlier: 3.790A pdb=" N LEU W 424 " --> pdb=" O ASP W 420 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TRP W 428 " --> pdb=" O LEU W 424 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER W 429 " --> pdb=" O LEU W 425 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS W 448 " --> pdb=" O HIS W 444 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU W 455 " --> pdb=" O MET W 451 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.521A pdb=" N SER X 49 " --> pdb=" O VAL X 45 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLY X 61 " --> pdb=" O LEU X 57 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 80 removed outlier: 3.769A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N ARG X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 4.108A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N SER X 79 " --> pdb=" O PRO X 75 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N ILE X 80 " --> pdb=" O PHE X 76 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 99 removed outlier: 4.538A pdb=" N ALA X 86 " --> pdb=" O LYS X 82 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N ARG X 87 " --> pdb=" O ALA X 83 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N LEU X 88 " --> pdb=" O LYS X 84 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.701A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.951A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 161 removed outlier: 4.867A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N LYS X 158 " --> pdb=" O LEU X 154 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N LYS X 159 " --> pdb=" O ARG X 155 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N ASP X 161 " --> pdb=" O LEU X 157 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.125A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 199 removed outlier: 3.548A pdb=" N ALA X 186 " --> pdb=" O ASN X 182 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASN X 198 " --> pdb=" O ARG X 194 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) Processing helix chain 'X' and resid 204 through 222 removed outlier: 5.897A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU X 221 " --> pdb=" O ILE X 217 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.981A pdb=" N ALA X 228 " --> pdb=" O ASP X 224 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N TYR X 229 " --> pdb=" O TRP X 225 " (cutoff:3.500A) Processing helix chain 'X' and resid 244 through 262 removed outlier: 4.028A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N SER X 250 " --> pdb=" O LYS X 246 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU X 251 " --> pdb=" O ALA X 247 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR X 253 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ASN X 262 " --> pdb=" O LYS X 258 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 273 removed outlier: 4.184A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY X 273 " --> pdb=" O ALA X 269 " (cutoff:3.500A) Processing helix chain 'X' and resid 274 through 280 removed outlier: 4.080A pdb=" N ARG X 278 " --> pdb=" O LYS X 274 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) Processing helix chain 'X' and resid 281 through 297 removed outlier: 3.800A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.550A pdb=" N TYR X 309 " --> pdb=" O ALA X 305 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ARG X 310 " --> pdb=" O LEU X 306 " (cutoff:3.500A) Processing helix chain 'X' and resid 318 through 340 removed outlier: 3.855A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLU X 332 " --> pdb=" O ASP X 328 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ARG X 337 " --> pdb=" O GLN X 333 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N VAL X 338 " --> pdb=" O ASN X 334 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ILE X 339 " --> pdb=" O LEU X 335 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 removed outlier: 3.844A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.219A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) Processing helix chain 'X' and resid 394 through 422 removed outlier: 3.704A pdb=" N LEU X 401 " --> pdb=" O TYR X 397 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU X 402 " --> pdb=" O GLU X 398 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL X 411 " --> pdb=" O MET X 407 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU X 421 " --> pdb=" O LYS X 417 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N THR X 422 " --> pdb=" O ALA X 418 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 29 removed outlier: 5.731A pdb=" N ASP Y 16 " --> pdb=" O PRO Y 12 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N LEU Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N ARG Y 18 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) Proline residue: Y 29 - end of helix Processing helix chain 'Y' and resid 33 through 48 removed outlier: 4.994A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ARG Y 38 " --> pdb=" O ASP Y 34 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N MET Y 42 " --> pdb=" O ARG Y 38 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA Y 43 " --> pdb=" O ASP Y 39 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N ASP Y 47 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ASN Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) Processing helix chain 'Y' and resid 52 through 60 removed outlier: 4.598A pdb=" N ALA Y 56 " --> pdb=" O PRO Y 52 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 92 removed outlier: 5.754A pdb=" N LEU Y 69 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU Y 84 " --> pdb=" O GLU Y 80 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU Y 87 " --> pdb=" O ARG Y 83 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 114 Processing helix chain 'Y' and resid 116 through 131 removed outlier: 3.890A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 Processing helix chain 'Y' and resid 153 through 166 removed outlier: 3.516A pdb=" N ILE Y 157 " --> pdb=" O ASP Y 153 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 191 removed outlier: 6.093A pdb=" N ASN Y 178 " --> pdb=" O TRP Y 174 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL Y 182 " --> pdb=" O ASN Y 178 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN Y 184 " --> pdb=" O LEU Y 180 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL Y 189 " --> pdb=" O GLY Y 185 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ILE Y 191 " --> pdb=" O TYR Y 187 " (cutoff:3.500A) Processing helix chain 'Y' and resid 194 through 203 removed outlier: 5.002A pdb=" N ALA Y 198 " --> pdb=" O PHE Y 194 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LEU Y 202 " --> pdb=" O ALA Y 198 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ASP Y 203 " --> pdb=" O GLU Y 199 " (cutoff:3.500A) Processing helix chain 'Y' and resid 216 through 231 removed outlier: 3.797A pdb=" N SER Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N MET Y 228 " --> pdb=" O VAL Y 224 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ALA Y 230 " --> pdb=" O VAL Y 226 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU Y 231 " --> pdb=" O SER Y 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 235 through 240 removed outlier: 4.470A pdb=" N LYS Y 239 " --> pdb=" O ASP Y 235 " (cutoff:3.500A) Processing helix chain 'Y' and resid 244 through 254 removed outlier: 4.172A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 266 removed outlier: 4.010A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 285 removed outlier: 3.790A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL Y 277 " --> pdb=" O GLN Y 273 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N LYS Y 284 " --> pdb=" O GLN Y 280 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N ASP Y 285 " --> pdb=" O GLU Y 281 " (cutoff:3.500A) Processing helix chain 'Y' and resid 292 through 310 removed outlier: 4.186A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ARG Y 297 " --> pdb=" O ARG Y 293 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLN Y 306 " --> pdb=" O HIS Y 302 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 322 removed outlier: 3.749A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.922A pdb=" N GLY Y 341 " --> pdb=" O PHE Y 337 " (cutoff:3.500A) Processing helix chain 'Y' and resid 363 through 389 removed outlier: 3.734A pdb=" N LYS Y 371 " --> pdb=" O GLN Y 367 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASP Y 374 " --> pdb=" O ILE Y 370 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS Y 382 " --> pdb=" O ASN Y 378 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ARG Y 385 " --> pdb=" O GLN Y 381 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ILE Y 387 " --> pdb=" O LEU Y 383 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 28 removed outlier: 4.625A pdb=" N LEU Z 16 " --> pdb=" O HIS Z 12 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N LEU Z 17 " --> pdb=" O PRO Z 13 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N LYS Z 28 " --> pdb=" O ASN Z 24 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 removed outlier: 3.750A pdb=" N TYR Z 79 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 5.233A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N CYS Z 116 " --> pdb=" O MET Z 112 " (cutoff:3.500A) Proline residue: Z 117 - end of helix Processing helix chain 'Z' and resid 165 through 177 removed outlier: 6.739A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 187 through 217 removed outlier: 3.670A pdb=" N ILE Z 191 " --> pdb=" O LEU Z 187 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU Z 201 " --> pdb=" O GLY Z 197 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LEU Z 212 " --> pdb=" O ILE Z 208 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU Z 213 " --> pdb=" O ARG Z 209 " (cutoff:3.500A) Processing helix chain 'Z' and resid 226 through 236 removed outlier: 4.848A pdb=" N GLN Z 231 " --> pdb=" O ILE Z 227 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N LEU Z 236 " --> pdb=" O ASP Z 232 " (cutoff:3.500A) Processing helix chain 'Z' and resid 242 through 260 removed outlier: 4.642A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA Z 248 " --> pdb=" O GLU Z 244 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE Z 249 " --> pdb=" O PHE Z 245 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N TYR Z 250 " --> pdb=" O VAL Z 246 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N LEU Z 251 " --> pdb=" O LYS Z 247 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) Processing helix chain 'Z' and resid 262 through 290 removed outlier: 3.667A pdb=" N ARG Z 267 " --> pdb=" O ALA Z 263 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE Z 276 " --> pdb=" O LEU Z 272 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG Z 283 " --> pdb=" O LYS Z 279 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N GLY Z 290 " --> pdb=" O GLU Z 286 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 removed outlier: 4.157A pdb=" N LEU a 8 " --> pdb=" O VAL a 4 " (cutoff:3.500A) Processing helix chain 'a' and resid 17 through 32 removed outlier: 3.592A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 4.821A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) Processing helix chain 'a' and resid 53 through 68 removed outlier: 3.989A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 72 through 88 removed outlier: 4.436A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N THR a 88 " --> pdb=" O VAL a 84 " (cutoff:3.500A) Processing helix chain 'a' and resid 90 through 105 removed outlier: 4.005A pdb=" N LEU a 94 " --> pdb=" O PRO a 90 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL a 104 " --> pdb=" O THR a 100 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 126 removed outlier: 5.242A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LEU a 121 " --> pdb=" O ALA a 117 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ASN a 124 " --> pdb=" O ALA a 120 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE a 125 " --> pdb=" O LEU a 121 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N GLY a 126 " --> pdb=" O LYS a 122 " (cutoff:3.500A) Processing helix chain 'a' and resid 130 through 143 removed outlier: 4.373A pdb=" N VAL a 138 " --> pdb=" O THR a 134 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N ASN a 143 " --> pdb=" O GLU a 139 " (cutoff:3.500A) Processing helix chain 'a' and resid 148 through 164 removed outlier: 6.370A pdb=" N HIS a 152 " --> pdb=" O VAL a 148 " (cutoff:3.500A) removed outlier: 4.655A pdb=" N GLN a 164 " --> pdb=" O SER a 160 " (cutoff:3.500A) Processing helix chain 'a' and resid 168 through 184 removed outlier: 5.422A pdb=" N TYR a 172 " --> pdb=" O ASN a 168 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ASP a 184 " --> pdb=" O LEU a 180 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 5.454A pdb=" N GLU a 195 " --> pdb=" O SER a 191 " (cutoff:3.500A) Processing helix chain 'a' and resid 214 through 220 removed outlier: 6.231A pdb=" N MET a 218 " --> pdb=" O GLY a 214 " (cutoff:3.500A) Proline residue: a 220 - end of helix Processing helix chain 'a' and resid 221 through 227 removed outlier: 5.226A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) Processing helix chain 'a' and resid 230 through 243 removed outlier: 3.996A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) Processing helix chain 'a' and resid 246 through 258 removed outlier: 4.604A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN a 258 " --> pdb=" O ALA a 254 " (cutoff:3.500A) Processing helix chain 'a' and resid 259 through 265 removed outlier: 6.741A pdb=" N ALA a 263 " --> pdb=" O PRO a 259 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) Processing helix chain 'a' and resid 266 through 285 removed outlier: 4.196A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N PHE a 282 " --> pdb=" O MET a 278 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ARG a 284 " --> pdb=" O MET a 280 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 301 removed outlier: 3.802A pdb=" N ILE a 296 " --> pdb=" O THR a 292 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.845A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 4.894A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LYS a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 13 through 18 removed outlier: 4.907A pdb=" N ARG b 17 " --> pdb=" O SER b 13 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASN b 18 " --> pdb=" O GLU b 14 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 13 through 18' Processing helix chain 'b' and resid 24 through 44 removed outlier: 3.602A pdb=" N ASP b 31 " --> pdb=" O GLN b 27 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN b 44 " --> pdb=" O LYS b 40 " (cutoff:3.500A) Processing helix chain 'b' and resid 67 through 76 removed outlier: 4.861A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 100 removed outlier: 4.630A pdb=" N GLY b 89 " --> pdb=" O THR b 85 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 removed outlier: 3.595A pdb=" N LEU b 124 " --> pdb=" O ASN b 120 " (cutoff:3.500A) Processing helix chain 'b' and resid 150 through 162 removed outlier: 3.826A pdb=" N ASN b 161 " --> pdb=" O VAL b 157 " (cutoff:3.500A) Processing helix chain 'b' and resid 180 through 187 removed outlier: 4.704A 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: 3.523A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 3.560A pdb=" N MET c 95 " --> pdb=" O PHE c 91 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLN c 101 " --> pdb=" O ASP c 97 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N GLY c 103 " --> pdb=" O LEU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 3.662A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N THR c 129 " --> pdb=" O VAL c 125 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN c 131 " --> pdb=" O ILE c 127 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N SER c 132 " --> pdb=" O ASN c 128 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N PHE c 133 " --> pdb=" O THR c 129 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 4.024A pdb=" N SER c 150 " --> pdb=" O ASP c 146 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N VAL c 151 " --> pdb=" O PRO c 147 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 146 through 151' Processing helix chain 'c' and resid 164 through 169 removed outlier: 5.424A pdb=" N MET c 168 " --> pdb=" O ASN c 164 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N VAL c 169 " --> pdb=" O ALA c 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 164 through 169' Processing helix chain 'c' and resid 188 through 195 removed outlier: 5.227A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 211 through 223 removed outlier: 7.089A pdb=" N LYS c 215 " --> pdb=" O GLU c 211 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LYS c 223 " --> pdb=" O ASN c 219 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 260 removed outlier: 4.223A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N HIS c 240 " --> pdb=" O GLU c 236 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N VAL c 245 " --> pdb=" O ASN c 241 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N LYS c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA c 258 " --> pdb=" O ASN c 254 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 275 removed outlier: 3.525A pdb=" N ILE c 272 " --> pdb=" O GLU c 268 " (cutoff:3.500A) Processing helix chain 'c' and resid 281 through 310 removed outlier: 4.438A pdb=" N GLU c 285 " --> pdb=" O LYS c 281 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N GLU c 286 " --> pdb=" O ARG c 282 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N VAL c 288 " --> pdb=" O LEU c 284 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASN c 295 " --> pdb=" O LEU c 291 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE c 309 " --> pdb=" O ASP c 305 " (cutoff:3.500A) removed outlier: 5.458A pdb=" N LYS c 310 " --> pdb=" O THR c 306 " (cutoff:3.500A) Processing helix chain 'c' and resid 178 through 183 removed outlier: 5.794A pdb=" N LEU c 181 " --> pdb=" O THR c 178 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N GLY c 182 " --> pdb=" O SER c 179 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N HIS c 183 " --> pdb=" O ASN c 180 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 178 through 183' Processing helix chain 'd' and resid 15 through 34 removed outlier: 5.122A pdb=" N CYS d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LEU d 31 " --> pdb=" O LYS d 27 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N LEU d 33 " --> pdb=" O VAL d 29 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N ASN d 34 " --> pdb=" O LEU d 30 " (cutoff:3.500A) Processing helix chain 'd' and resid 43 through 66 removed outlier: 4.331A pdb=" N GLN d 47 " --> pdb=" O LEU d 43 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.615A pdb=" N GLU d 72 " --> pdb=" O ILE d 68 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 removed outlier: 4.316A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 121 removed outlier: 3.593A pdb=" N HIS d 116 " --> pdb=" O VAL d 112 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N THR d 117 " --> pdb=" O ALA d 113 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) Processing helix chain 'd' and resid 124 through 129 removed outlier: 3.800A pdb=" N THR d 129 " --> pdb=" O LYS d 125 " (cutoff:3.500A) Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 4.073A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 156 removed outlier: 4.232A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N PHE d 152 " --> pdb=" O TYR d 148 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N GLY d 156 " --> pdb=" O PHE d 152 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 184 removed outlier: 4.387A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS d 184 " --> pdb=" O GLY d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 198 Processing helix chain 'd' and resid 204 through 213 Processing helix chain 'd' and resid 238 through 255 removed outlier: 3.771A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N MET d 255 " --> pdb=" O ARG d 251 " (cutoff:3.500A) Processing helix chain 'e' and resid 44 through 52 removed outlier: 4.306A pdb=" N VAL e 48 " --> pdb=" O ASP e 44 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ASP e 51 " --> pdb=" O ASN e 47 " (cutoff:3.500A) Processing helix chain 'e' and resid 63 through 69 removed outlier: 4.697A pdb=" N LYS e 66 " --> pdb=" O HIS e 63 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N MET e 67 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU e 68 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 23 removed outlier: 3.870A 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: 3.793A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N SER f 46 " --> pdb=" O GLU f 42 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU f 47 " --> pdb=" O GLN f 43 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 62 removed outlier: 3.917A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N GLU f 61 " --> pdb=" O GLU f 57 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N ARG f 62 " --> pdb=" O MET f 58 " (cutoff:3.500A) Processing helix chain 'f' and resid 63 through 72 Processing helix chain 'f' and resid 79 through 95 removed outlier: 3.760A pdb=" N ARG f 83 " --> pdb=" O ARG f 79 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 4.751A 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: 4.723A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 6.086A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N TYR f 110 " --> pdb=" O LEU f 106 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 4.778A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) Processing helix chain 'f' and resid 130 through 149 removed outlier: 3.769A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 153 through 173 removed outlier: 3.670A pdb=" N TYR f 158 " --> pdb=" O TRP f 154 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N VAL f 159 " --> pdb=" O GLY f 155 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 191 removed outlier: 4.021A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 3.849A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 209 removed outlier: 4.391A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 227 removed outlier: 6.068A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE f 221 " --> pdb=" O LEU f 217 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 3.901A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.089A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 262 removed outlier: 4.611A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.609A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 283 through 294 removed outlier: 4.036A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 301 through 306 removed outlier: 4.620A pdb=" N LEU f 305 " --> pdb=" O HIS f 301 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N GLU f 306 " --> pdb=" O GLY f 302 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 301 through 306' Processing helix chain 'f' and resid 315 through 334 removed outlier: 4.062A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N VAL f 324 " --> pdb=" O ILE f 320 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N GLN f 325 " --> pdb=" O MET f 321 " (cutoff:3.500A) Processing helix chain 'f' and resid 335 through 340 removed outlier: 3.884A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 359 removed outlier: 4.482A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N HIS f 352 " --> pdb=" O ILE f 348 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N GLU f 354 " --> pdb=" O LYS f 350 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N ASN f 355 " --> pdb=" O THR f 351 " (cutoff:3.500A) removed outlier: 5.591A pdb=" N ASN f 356 " --> pdb=" O HIS f 352 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N ARG f 357 " --> pdb=" O LEU f 353 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE f 358 " --> pdb=" O GLU f 354 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.105A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER f 375 " --> pdb=" O ASN f 371 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.515A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.857A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 434 removed outlier: 3.581A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR f 434 " --> pdb=" O ASP f 430 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.581A pdb=" N LYS f 441 " --> pdb=" O GLU f 437 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU f 446 " --> pdb=" O SER f 442 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.917A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.103A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLY f 486 " --> pdb=" O ILE f 482 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 508 removed outlier: 4.311A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix removed outlier: 4.752A pdb=" N SER f 508 " --> pdb=" O VAL f 504 " (cutoff:3.500A) Processing helix chain 'f' and resid 511 through 527 removed outlier: 3.793A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.150A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.209A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.007A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.145A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.225A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 615 removed outlier: 3.532A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ILE f 615 " --> pdb=" O GLN f 611 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 643 removed outlier: 4.132A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N ALA f 642 " --> pdb=" O ASP f 638 " (cutoff:3.500A) Proline residue: f 643 - end of helix Processing helix chain 'f' and resid 645 through 658 removed outlier: 3.723A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 679 removed outlier: 4.330A pdb=" N LEU f 679 " --> pdb=" O PHE f 675 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 695 Proline residue: f 691 - end of helix Processing helix chain 'f' and resid 702 through 716 removed outlier: 4.748A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N SER f 714 " --> pdb=" O LEU f 710 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N HIS f 715 " --> pdb=" O SER f 711 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N ASP f 716 " --> pdb=" O LYS f 712 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 3.650A pdb=" N ALA f 728 " --> pdb=" O ASN f 724 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N THR f 736 " --> pdb=" O VAL f 732 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 755 removed outlier: 3.967A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ASP f 755 " --> pdb=" O TYR f 751 " (cutoff:3.500A) Processing helix chain 'f' and resid 774 through 786 Proline residue: f 780 - end of helix removed outlier: 5.347A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 794 through 801 removed outlier: 4.423A pdb=" N THR f 798 " --> pdb=" O ALA f 794 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 26 through 36 removed outlier: 3.848A pdb=" N ALA A 31 " --> pdb=" O GLU A 27 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU A 32 " --> pdb=" O GLY A 28 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LEU A 33 " --> pdb=" O ASP A 29 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N LYS A 34 " --> pdb=" O ILE A 30 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N THR A 35 " --> pdb=" O ALA A 31 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR A 36 " --> pdb=" O LEU A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 39 through 64 removed outlier: 5.448A pdb=" N ARG A 43 " --> pdb=" O SER A 39 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N GLN A 44 " --> pdb=" O THR A 40 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLU A 49 " --> pdb=" O ILE A 45 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASN A 60 " --> pdb=" O LEU A 56 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 85 removed outlier: 3.882A pdb=" N ASP A 83 " --> pdb=" O ASP A 79 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS A 84 " --> pdb=" O LEU A 80 " (cutoff:3.500A) Processing helix chain 'A' and resid 86 through 93 removed outlier: 3.505A pdb=" N GLU A 90 " --> pdb=" O THR A 86 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N GLN A 91 " --> pdb=" O LEU A 87 " (cutoff:3.500A) Proline residue: A 92 - end of helix No H-bonds generated for 'chain 'A' and resid 86 through 93' Processing helix chain 'A' and resid 158 through 165 removed outlier: 4.009A pdb=" N THR A 162 " --> pdb=" O ASP A 158 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N MET A 163 " --> pdb=" O PRO A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.468A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.866A 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 192 removed outlier: 3.907A pdb=" N GLU A 185 " --> pdb=" O LYS A 181 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLU A 189 " --> pdb=" O GLU A 185 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 205 removed outlier: 5.046A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.522A pdb=" N CYS A 225 " --> pdb=" O GLY A 221 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA A 226 " --> pdb=" O LYS A 222 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASN A 231 " --> pdb=" O ARG A 227 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR A 233 " --> pdb=" O VAL A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 247 removed outlier: 4.354A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N GLN A 247 " --> pdb=" O SER A 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 241 through 247' Processing helix chain 'A' and resid 251 through 268 removed outlier: 3.580A pdb=" N ARG A 258 " --> pdb=" O ALA A 254 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU A 260 " --> pdb=" O MET A 256 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N MET A 263 " --> pdb=" O GLU A 259 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA A 264 " --> pdb=" O LEU A 260 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ARG A 265 " --> pdb=" O PHE A 261 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR A 266 " --> pdb=" O GLU A 262 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.462A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY A 281 " --> pdb=" O ILE A 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 276 through 281' Processing helix chain 'A' and resid 292 through 307 Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 347 through 360 removed outlier: 5.752A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LYS A 356 " --> pdb=" O THR A 352 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ARG A 360 " --> pdb=" O LYS A 356 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.739A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU A 376 " --> pdb=" O LEU A 372 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N CYS A 377 " --> pdb=" O LEU A 373 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.961A pdb=" N GLY A 393 " --> pdb=" O CYS A 389 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 421 removed outlier: 3.740A pdb=" N PHE A 409 " --> pdb=" O THR A 405 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASN A 414 " --> pdb=" O LEU A 410 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS A 418 " --> pdb=" O ASN A 414 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N SER A 419 " --> pdb=" O LYS A 415 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N TYR A 420 " --> pdb=" O VAL A 416 " (cutoff:3.500A) Processing helix chain 'A' and resid 422 through 429 removed outlier: 5.667A pdb=" N THR A 426 " --> pdb=" O LYS A 422 " (cutoff:3.500A) Proline residue: A 427 - end of helix No H-bonds generated for 'chain 'A' and resid 422 through 429' Processing helix chain 'B' and resid 58 through 85 removed outlier: 3.545A pdb=" N GLU B 66 " --> pdb=" O LEU B 62 " (cutoff:3.500A) Processing helix chain 'B' and resid 94 through 104 removed outlier: 3.881A pdb=" N LYS B 98 " --> pdb=" O GLU B 94 " (cutoff:3.500A) removed outlier: 5.586A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 176 removed outlier: 4.253A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N VAL B 173 " --> pdb=" O PRO B 169 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N MET B 174 " --> pdb=" O LEU B 170 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LYS B 175 " --> pdb=" O VAL B 171 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N VAL B 176 " --> pdb=" O THR B 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 168 through 176' Processing helix chain 'B' and resid 190 through 201 removed outlier: 3.738A pdb=" N GLU B 196 " --> pdb=" O ASN B 192 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE B 197 " --> pdb=" O GLN B 193 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N SER B 200 " --> pdb=" O GLU B 196 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 4.568A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU B 213 " --> pdb=" O GLU B 209 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N MET B 214 " --> pdb=" O TYR B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.511A pdb=" N ALA B 236 " --> pdb=" O LYS B 232 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N THR B 243 " --> pdb=" O VAL B 239 " (cutoff:3.500A) Processing helix chain 'B' and resid 261 through 278 removed outlier: 3.505A pdb=" N LEU B 266 " --> pdb=" O ASP B 262 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N VAL B 267 " --> pdb=" O GLY B 263 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 292 removed outlier: 4.782A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N THR B 292 " --> pdb=" O ASP B 288 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 286 through 292' Processing helix chain 'B' and resid 299 through 317 removed outlier: 3.987A pdb=" N ARG B 303 " --> pdb=" O SER B 299 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N GLU B 304 " --> pdb=" O GLY B 300 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR B 308 " --> pdb=" O GLU B 304 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LEU B 313 " --> pdb=" O MET B 309 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASN B 314 " --> pdb=" O LEU B 310 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.643A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG B 343 " --> pdb=" O PRO B 339 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 338 through 343' Processing helix chain 'B' and resid 357 through 370 removed outlier: 4.064A pdb=" N LYS B 361 " --> pdb=" O ASP B 357 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N LYS B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N SER B 370 " --> pdb=" O GLN B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 385 removed outlier: 4.802A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ILE B 384 " --> pdb=" O LEU B 380 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.553A pdb=" N ILE B 395 " --> pdb=" O SER B 391 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA B 397 " --> pdb=" O ALA B 393 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU B 407 " --> pdb=" O GLY B 403 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 429 removed outlier: 3.683A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU B 424 " --> pdb=" O LYS B 420 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU B 427 " --> pdb=" O LYS B 423 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N LYS B 429 " --> pdb=" O ASN B 425 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 68 removed outlier: 3.657A pdb=" N LYS C 15 " --> pdb=" O LEU C 11 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N ALA C 16 " --> pdb=" O GLU C 12 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER C 18 " --> pdb=" O GLY C 14 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ARG C 21 " --> pdb=" O GLY C 17 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLN C 22 " --> pdb=" O SER C 18 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N TYR C 23 " --> pdb=" O GLY C 19 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N TYR C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU C 29 " --> pdb=" O LEU C 25 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLU C 30 " --> pdb=" O SER C 26 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL C 35 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG C 44 " --> pdb=" O GLN C 40 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU C 52 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU C 58 " --> pdb=" O ALA C 54 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU C 65 " --> pdb=" O GLU C 61 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU C 66 " --> pdb=" O GLU C 62 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N GLU C 68 " --> pdb=" O GLN C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 3.712A pdb=" N VAL C 108 " --> pdb=" O ASP C 104 " (cutoff:3.500A) removed outlier: 5.692A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 104 through 109' Processing helix chain 'C' and resid 134 through 139 removed outlier: 4.674A pdb=" N MET C 138 " --> pdb=" O LEU C 134 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N MET C 139 " --> pdb=" O VAL C 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 134 through 139' Processing helix chain 'C' and resid 154 through 171 removed outlier: 3.744A pdb=" N GLU C 160 " --> pdb=" O LYS C 156 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE C 161 " --> pdb=" O GLN C 157 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N LEU C 167 " --> pdb=" O GLU C 163 " (cutoff:3.500A) Proline residue: C 168 - end of helix Processing helix chain 'C' and resid 172 through 179 Processing helix chain 'C' and resid 195 through 207 removed outlier: 3.930A pdb=" N LEU C 199 " --> pdb=" O GLY C 195 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ALA C 200 " --> pdb=" O LYS C 196 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N HIS C 206 " --> pdb=" O ALA C 202 " (cutoff:3.500A) Processing helix chain 'C' and resid 224 through 242 removed outlier: 6.493A pdb=" N ALA C 228 " --> pdb=" O ILE C 224 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N MET C 230 " --> pdb=" O GLU C 226 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N VAL C 231 " --> pdb=" O GLY C 227 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ARG C 232 " --> pdb=" O ALA C 228 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG C 239 " --> pdb=" O PHE C 235 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLU C 240 " --> pdb=" O VAL C 236 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N HIS C 241 " --> pdb=" O MET C 237 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ALA C 242 " --> pdb=" O ALA C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 266 through 281 removed outlier: 3.945A pdb=" N GLN C 270 " --> pdb=" O ASP C 266 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLU C 275 " --> pdb=" O ARG C 271 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N LEU C 280 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ASP C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 removed outlier: 3.572A pdb=" N LEU C 306 " --> pdb=" O ASP C 302 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N ARG C 307 " --> pdb=" O SER C 303 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 302 through 307' Processing helix chain 'C' and resid 321 through 337 removed outlier: 3.760A pdb=" N ASP C 327 " --> pdb=" O GLU C 323 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N HIS C 332 " --> pdb=" O ILE C 328 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N LYS C 335 " --> pdb=" O ILE C 331 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N MET C 336 " --> pdb=" O HIS C 332 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N ASN C 337 " --> pdb=" O SER C 333 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 351 removed outlier: 3.578A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N MET C 351 " --> pdb=" O ILE C 347 " (cutoff:3.500A) Processing helix chain 'C' and resid 355 through 374 removed outlier: 6.818A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLY C 361 " --> pdb=" O ALA C 357 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALA C 370 " --> pdb=" O ALA C 366 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU C 373 " --> pdb=" O TYR C 369 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 391 removed outlier: 3.831A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 399 through 406 Processing helix chain 'C' and resid 215 through 221 removed outlier: 4.078A pdb=" N GLU C 218 " --> pdb=" O SER C 215 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N LEU C 219 " --> pdb=" O GLY C 216 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N VAL C 220 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N GLN C 221 " --> pdb=" O GLU C 218 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 215 through 221' Processing helix chain 'D' and resid 39 through 83 removed outlier: 3.844A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE D 61 " --> pdb=" O GLN D 57 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS D 70 " --> pdb=" O LYS D 66 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ILE D 82 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 4.750A pdb=" N GLN D 83 " --> pdb=" O VAL D 79 " (cutoff:3.500A) Processing helix chain 'D' and resid 170 through 181 removed outlier: 3.581A pdb=" N ARG D 178 " --> pdb=" O LYS D 174 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA D 180 " --> pdb=" O GLU D 176 " (cutoff:3.500A) Processing helix chain 'D' and resid 182 through 187 removed outlier: 3.568A pdb=" N THR D 186 " --> pdb=" O GLU D 182 " (cutoff:3.500A) Processing helix chain 'D' and resid 188 through 195 removed outlier: 3.503A pdb=" N LYS D 192 " --> pdb=" O PHE D 188 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE D 194 " --> pdb=" O LEU D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 211 through 223 removed outlier: 4.220A pdb=" N LEU D 215 " --> pdb=" O GLY D 211 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N HIS D 221 " --> pdb=" O LYS D 217 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N HIS D 222 " --> pdb=" O ALA D 218 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 258 removed outlier: 3.502A pdb=" N ARG D 245 " --> pdb=" O GLY D 241 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL D 247 " --> pdb=" O GLY D 243 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG D 248 " --> pdb=" O PRO D 244 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU D 256 " --> pdb=" O ARG D 252 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN D 257 " --> pdb=" O LEU D 253 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ALA D 258 " --> pdb=" O ALA D 254 " (cutoff:3.500A) Processing helix chain 'D' and resid 281 through 297 removed outlier: 4.060A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ILE D 288 " --> pdb=" O GLU D 284 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LEU D 289 " --> pdb=" O VAL D 285 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU D 290 " --> pdb=" O GLN D 286 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.703A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG D 323 " --> pdb=" O PRO D 319 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 318 through 323' Processing helix chain 'D' and resid 337 through 353 removed outlier: 6.699A pdb=" N ARG D 342 " --> pdb=" O ARG D 338 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 360 through 367 removed outlier: 4.276A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Proline residue: D 367 - end of helix Processing helix chain 'D' and resid 371 through 390 removed outlier: 3.880A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N GLU D 389 " --> pdb=" O LEU D 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 396 through 408 removed outlier: 4.747A pdb=" N GLU D 400 " --> pdb=" O ALA D 396 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N LYS D 401 " --> pdb=" O LYS D 397 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL D 406 " --> pdb=" O ALA D 402 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 168 removed outlier: 3.572A pdb=" N ASP D 166 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ILE D 167 " --> pdb=" O TYR D 164 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N GLY D 168 " --> pdb=" O ALA D 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 163 through 168' Processing helix chain 'E' and resid 4 through 50 removed outlier: 6.044A pdb=" N ALA E 8 " --> pdb=" O PRO E 4 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU E 9 " --> pdb=" O ARG E 5 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASP E 11 " --> pdb=" O LYS E 7 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG E 13 " --> pdb=" O LEU E 9 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU E 18 " --> pdb=" O LYS E 14 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR E 37 " --> pdb=" O LEU E 33 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS E 38 " --> pdb=" O LYS E 34 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU E 50 " --> pdb=" O ASP E 46 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 4.505A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.439A 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 123 removed outlier: 4.290A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN E 121 " --> pdb=" O PRO E 117 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N MET E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) Processing helix chain 'E' and resid 138 through 154 removed outlier: 4.333A pdb=" N ARG E 143 " --> pdb=" O SER E 139 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU E 145 " --> pdb=" O GLN E 141 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG E 146 " --> pdb=" O ILE E 142 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 155 through 163 removed outlier: 4.589A pdb=" N PHE E 159 " --> pdb=" O ASN E 155 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLN E 160 " --> pdb=" O PRO E 156 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLY E 163 " --> pdb=" O PHE E 159 " (cutoff:3.500A) Processing helix chain 'E' and resid 180 through 190 removed outlier: 4.310A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ARG E 185 " --> pdb=" O THR E 181 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA E 188 " --> pdb=" O ALA E 184 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N SER E 189 " --> pdb=" O ARG E 185 " (cutoff:3.500A) removed outlier: 5.456A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) Processing helix chain 'E' and resid 200 through 205 removed outlier: 6.005A pdb=" N VAL E 204 " --> pdb=" O SER E 200 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N ASP E 205 " --> pdb=" O SER E 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 200 through 205' Processing helix chain 'E' and resid 207 through 223 removed outlier: 3.893A pdb=" N SER E 211 " --> pdb=" O TYR E 207 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARG E 213 " --> pdb=" O GLY E 209 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N MET E 218 " --> pdb=" O LEU E 214 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N PHE E 219 " --> pdb=" O ILE E 215 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N TYR E 221 " --> pdb=" O GLU E 217 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA E 222 " --> pdb=" O MET E 218 " (cutoff:3.500A) Processing helix chain 'E' and resid 251 through 263 removed outlier: 4.121A pdb=" N THR E 256 " --> pdb=" O GLU E 252 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N GLU E 259 " --> pdb=" O ARG E 255 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU E 261 " --> pdb=" O LEU E 257 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN E 262 " --> pdb=" O MET E 258 " (cutoff:3.500A) Processing helix chain 'E' and resid 305 through 319 removed outlier: 6.088A pdb=" N ARG E 309 " --> pdb=" O ASN E 305 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N LEU E 310 " --> pdb=" O GLU E 306 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Proline residue: E 319 - end of helix Processing helix chain 'E' and resid 327 through 335 removed outlier: 3.628A pdb=" N LEU E 334 " --> pdb=" O ALA E 330 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 3.531A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN E 345 " --> pdb=" O ALA E 341 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 381 removed outlier: 4.136A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ARG E 372 " --> pdb=" O MET E 368 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ASP E 376 " --> pdb=" O ARG E 372 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLU E 381 " --> pdb=" O SER E 377 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 35 removed outlier: 4.373A pdb=" N GLU F 32 " --> pdb=" O GLY F 28 " (cutoff:3.500A) Processing helix chain 'F' and resid 38 through 54 removed outlier: 4.072A pdb=" N ILE F 42 " --> pdb=" O THR F 38 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N GLN F 43 " --> pdb=" O GLU F 39 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 85 removed outlier: 5.671A pdb=" N ALA F 68 " --> pdb=" O HIS F 64 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N LYS F 74 " --> pdb=" O LYS F 70 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N GLU F 75 " --> pdb=" O ASP F 71 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ASN F 76 " --> pdb=" O LYS F 72 " (cutoff:3.500A) removed outlier: 5.102A pdb=" N THR F 85 " --> pdb=" O LYS F 81 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.922A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.754A pdb=" N LYS F 173 " --> pdb=" O ASP F 169 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 3.780A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 5.028A 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: 3.652A pdb=" N GLN F 196 " --> pdb=" O ASP F 192 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 5.399A 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: 3.850A pdb=" N GLU F 213 " --> pdb=" O LYS F 209 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLY F 216 " --> pdb=" O PHE F 212 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 244 removed outlier: 3.887A pdb=" N ALA F 239 " --> pdb=" O LEU F 235 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N THR F 244 " --> pdb=" O CYS F 240 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 3.708A pdb=" N LYS F 266 " --> pdb=" O GLY F 262 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ALA F 271 " --> pdb=" O LEU F 267 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS F 278 " --> pdb=" O LEU F 274 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 292 removed outlier: 4.519A pdb=" N ILE F 291 " --> pdb=" O GLU F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 320 removed outlier: 3.768A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N ARG F 308 " --> pdb=" O ARG F 304 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU F 312 " --> pdb=" O ARG F 308 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N PHE F 320 " --> pdb=" O GLN F 316 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 3.643A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) removed outlier: 3.612A 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: 5.809A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER F 370 " --> pdb=" O MET F 366 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 3.868A pdb=" N CYS F 387 " --> pdb=" O GLU F 383 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.597A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLY F 404 " --> pdb=" O CYS F 400 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N MET F 405 " --> pdb=" O VAL F 401 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ALA F 407 " --> pdb=" O ALA F 403 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ARG F 410 " --> pdb=" O ILE F 406 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.570A pdb=" N VAL F 427 " --> pdb=" O GLY F 423 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N GLN F 428 " --> pdb=" O ILE F 424 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.208A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA G 28 " --> pdb=" O GLN G 24 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N PHE G 29 " --> pdb=" O VAL G 25 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 5.707A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 4.716A 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: 3.694A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ALA G 99 " --> pdb=" O ARG G 95 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS G 102 " --> pdb=" O ALA G 98 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 128 removed outlier: 3.912A pdb=" N CYS G 115 " --> pdb=" O VAL G 111 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N LYS G 116 " --> pdb=" O ASP G 112 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ILE G 121 " --> pdb=" O ARG G 117 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 184 removed outlier: 3.734A pdb=" N SER G 177 " --> pdb=" O THR G 173 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N LYS G 184 " --> pdb=" O GLU G 180 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 5.765A pdb=" N THR G 194 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N VAL G 195 " --> pdb=" O PHE G 191 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 3.571A pdb=" N ALA G 243 " --> pdb=" O LEU G 239 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.873A pdb=" N GLU H 23 " --> pdb=" O LEU H 19 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA H 28 " --> pdb=" O TYR H 24 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL H 29 " --> pdb=" O ALA H 25 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 through 101 removed outlier: 4.229A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS H 92 " --> pdb=" O HIS H 88 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N TYR H 97 " --> pdb=" O LEU H 93 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N TYR H 98 " --> pdb=" O ALA H 94 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 123 removed outlier: 3.692A pdb=" N LEU H 110 " --> pdb=" O PRO H 106 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL H 111 " --> pdb=" O THR H 107 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN H 112 " --> pdb=" O ALA H 108 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA H 115 " --> pdb=" O VAL H 111 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N SER H 116 " --> pdb=" O GLN H 112 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TYR H 121 " --> pdb=" O VAL H 117 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N THR H 122 " --> pdb=" O MET H 118 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLN H 123 " --> pdb=" O GLN H 119 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 Processing helix chain 'H' and resid 183 through 199 removed outlier: 3.597A pdb=" N HIS H 189 " --> pdb=" O GLU H 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLU H 197 " --> pdb=" O LEU H 193 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 209 removed outlier: 4.121A pdb=" N ILE H 208 " --> pdb=" O THR H 204 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N GLU H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 204 through 209' Processing helix chain 'H' and resid 222 through 233 removed outlier: 5.996A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 18 through 32 removed outlier: 3.938A pdb=" N ILE I 28 " --> pdb=" O ALA I 24 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N GLY I 32 " --> pdb=" O ILE I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.541A pdb=" N ASN I 84 " --> pdb=" O THR I 80 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASN I 88 " --> pdb=" O ASN I 84 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA I 94 " --> pdb=" O LEU I 90 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ARG I 96 " --> pdb=" O LEU I 92 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 5.929A pdb=" N LEU I 110 " --> pdb=" O PRO I 106 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL I 111 " --> pdb=" O CYS I 107 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLN I 123 " --> pdb=" O GLN I 119 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE I 124 " --> pdb=" O ALA I 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 168 through 179 removed outlier: 4.358A pdb=" N VAL I 172 " --> pdb=" O SER I 168 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N SER I 173 " --> pdb=" O ALA I 169 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 3.609A pdb=" N LEU I 192 " --> pdb=" O SER I 188 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS I 195 " --> pdb=" O ALA I 191 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS I 199 " --> pdb=" O LYS I 195 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 4.187A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.402A 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: 3.520A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS I 239 " --> pdb=" O GLN I 235 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N HIS I 240 " --> pdb=" O LEU I 236 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ALA I 245 " --> pdb=" O GLU I 241 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N ARG I 249 " --> pdb=" O ALA I 245 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N GLU I 250 " --> pdb=" O LYS I 246 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 29 removed outlier: 3.531A pdb=" N ALA J 22 " --> pdb=" O GLN J 18 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLN J 23 " --> pdb=" O VAL J 19 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL J 26 " --> pdb=" O ALA J 22 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LYS J 27 " --> pdb=" O GLN J 23 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N LYS J 28 " --> pdb=" O GLU J 24 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.638A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 121 removed outlier: 3.657A pdb=" N ILE J 107 " --> pdb=" O THR J 103 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N THR J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR J 119 " --> pdb=" O LYS J 115 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLN J 120 " --> pdb=" O GLN J 116 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N SER J 121 " --> pdb=" O ARG J 117 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 3.766A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS J 174 " --> pdb=" O GLU J 170 " (cutoff:3.500A) Processing helix chain 'J' and resid 183 through 198 removed outlier: 4.159A pdb=" N THR J 187 " --> pdb=" O THR J 183 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N GLU J 197 " --> pdb=" O LYS J 193 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 238 removed outlier: 4.844A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU J 233 " --> pdb=" O VAL J 229 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU J 237 " --> pdb=" O GLU J 233 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLU J 238 " --> pdb=" O LYS J 234 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 29 removed outlier: 3.530A pdb=" N ALA j 22 " --> pdb=" O GLN j 18 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLN j 23 " --> pdb=" O VAL j 19 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL j 26 " --> pdb=" O ALA j 22 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LYS j 27 " --> pdb=" O GLN j 23 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N LYS j 28 " --> pdb=" O GLU j 24 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.639A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N VAL j 89 " --> pdb=" O ASN j 85 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 121 removed outlier: 3.658A pdb=" N ILE j 107 " --> pdb=" O THR j 103 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N THR j 108 " --> pdb=" O VAL j 104 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N TYR j 118 " --> pdb=" O LEU j 114 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR j 119 " --> pdb=" O LYS j 115 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLN j 120 " --> pdb=" O GLN j 116 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N SER j 121 " --> pdb=" O ARG j 117 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 3.766A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS j 174 " --> pdb=" O GLU j 170 " (cutoff:3.500A) Processing helix chain 'j' and resid 183 through 198 removed outlier: 4.159A pdb=" N THR j 187 " --> pdb=" O THR j 183 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N GLU j 197 " --> pdb=" O LYS j 193 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N VAL j 198 " --> pdb=" O ALA j 194 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 238 removed outlier: 4.844A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU j 233 " --> pdb=" O VAL j 229 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU j 237 " --> pdb=" O GLU j 233 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLU j 238 " --> pdb=" O LYS j 234 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 35 removed outlier: 3.556A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N TYR K 26 " --> pdb=" O PHE K 22 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ILE K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N SER K 35 " --> pdb=" O ILE K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 81 through 103 removed outlier: 3.537A pdb=" N ALA K 85 " --> pdb=" O LEU K 81 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP K 90 " --> pdb=" O LYS K 86 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N LYS K 91 " --> pdb=" O THR K 87 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N THR K 96 " --> pdb=" O ALA K 92 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 123 removed outlier: 3.913A pdb=" N THR K 113 " --> pdb=" O VAL K 109 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALA K 115 " --> pdb=" O SER K 111 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N PHE K 123 " --> pdb=" O LEU K 119 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.512A pdb=" N SER K 179 " --> pdb=" O GLU K 175 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N SER K 180 " --> pdb=" O GLY K 176 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N TYR K 185 " --> pdb=" O LEU K 181 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.782A pdb=" N LYS K 196 " --> pdb=" O LYS K 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU K 199 " --> pdb=" O ILE K 195 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE K 200 " --> pdb=" O LYS K 196 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.287A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.329A 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 232 through 241 removed outlier: 4.473A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASP K 240 " --> pdb=" O GLU K 236 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ILE K 241 " --> pdb=" O VAL K 237 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 35 removed outlier: 3.768A pdb=" N GLU k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N SER k 35 " --> pdb=" O ILE k 31 " (cutoff:3.500A) Processing helix chain 'k' and resid 81 through 103 removed outlier: 3.562A pdb=" N ALA k 85 " --> pdb=" O LEU k 81 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LYS k 91 " --> pdb=" O THR k 87 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR k 96 " --> pdb=" O ALA k 92 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N HIS k 99 " --> pdb=" O GLU k 95 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 123 removed outlier: 4.062A pdb=" N THR k 113 " --> pdb=" O VAL k 109 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ALA k 115 " --> pdb=" O SER k 111 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ALA k 120 " --> pdb=" O VAL k 116 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N PHE k 123 " --> pdb=" O LEU k 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.527A pdb=" N SER k 179 " --> pdb=" O GLU k 175 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N SER k 180 " --> pdb=" O GLY k 176 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLN k 182 " --> pdb=" O GLN k 178 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N TYR k 185 " --> pdb=" O LEU k 181 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 4.221A pdb=" N LYS k 196 " --> pdb=" O LYS k 192 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE k 200 " --> pdb=" O LYS k 196 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.118A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.229A 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 232 through 241 removed outlier: 4.674A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LYS k 239 " --> pdb=" O GLU k 235 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ILE k 241 " --> pdb=" O VAL k 237 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 32 removed outlier: 3.501A pdb=" N GLU L 23 " --> pdb=" O ILE L 19 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET L 26 " --> pdb=" O ILE L 22 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.504A pdb=" N ARG L 82 " --> pdb=" O THR L 78 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE L 87 " --> pdb=" O LEU L 83 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLU L 91 " --> pdb=" O PHE L 87 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG L 96 " --> pdb=" O CYS L 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 122 removed outlier: 3.533A pdb=" N VAL L 109 " --> pdb=" O VAL L 105 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER L 110 " --> pdb=" O SER L 106 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix Processing helix chain 'L' and resid 164 through 180 removed outlier: 4.522A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR L 171 " --> pdb=" O SER L 167 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 184 through 200 removed outlier: 4.675A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ARG L 193 " --> pdb=" O LYS L 189 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA L 194 " --> pdb=" O HIS L 190 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU L 195 " --> pdb=" O GLY L 191 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ARG L 196 " --> pdb=" O LEU L 192 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Proline residue: L 200 - end of helix Processing helix chain 'L' and resid 228 through 234 removed outlier: 4.454A pdb=" N PHE L 232 " --> pdb=" O ASP L 228 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 9 removed outlier: 4.386A pdb=" N ASN L 8 " --> pdb=" O GLN L 5 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ASP L 9 " --> pdb=" O TYR L 6 " (cutoff:3.500A) Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.500A pdb=" N GLU l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET l 26 " --> pdb=" O ILE l 22 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.504A pdb=" N ARG l 82 " --> pdb=" O THR l 78 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE l 87 " --> pdb=" O LEU l 83 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLU l 91 " --> pdb=" O PHE l 87 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG l 96 " --> pdb=" O CYS l 92 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 122 removed outlier: 3.533A pdb=" N VAL l 109 " --> pdb=" O VAL l 105 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER l 110 " --> pdb=" O SER l 106 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix Processing helix chain 'l' and resid 164 through 180 removed outlier: 4.522A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N TYR l 171 " --> pdb=" O SER l 167 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 184 through 200 removed outlier: 4.677A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ARG l 193 " --> pdb=" O LYS l 189 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA l 194 " --> pdb=" O HIS l 190 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU l 195 " --> pdb=" O GLY l 191 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ARG l 196 " --> pdb=" O LEU l 192 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Proline residue: l 200 - end of helix Processing helix chain 'l' and resid 228 through 234 removed outlier: 4.453A pdb=" N PHE l 232 " --> pdb=" O ASP l 228 " (cutoff:3.500A) Processing helix chain 'l' and resid 4 through 9 removed outlier: 4.385A pdb=" N ASN l 8 " --> pdb=" O GLN l 5 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N ASP l 9 " --> pdb=" O TYR l 6 " (cutoff:3.500A) Processing helix chain 'M' and resid 20 through 34 removed outlier: 3.894A pdb=" N LYS M 28 " --> pdb=" O GLU M 24 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA M 29 " --> pdb=" O TYR M 25 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.607A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 3.514A pdb=" N ASN M 97 " --> pdb=" O GLU M 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.791A pdb=" N ASP M 113 " --> pdb=" O LYS M 109 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N TYR M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 179 removed outlier: 3.642A pdb=" N LYS M 173 " --> pdb=" O ARG M 169 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 201 removed outlier: 4.215A pdb=" N VAL M 190 " --> pdb=" O CYS M 186 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU M 192 " --> pdb=" O ASP M 188 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA M 194 " --> pdb=" O VAL M 190 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LYS M 195 " --> pdb=" O LYS M 191 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 233 removed outlier: 5.035A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU M 233 " --> pdb=" O LYS M 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 228 through 233' Processing helix chain 'M' and resid 234 through 243 removed outlier: 4.225A pdb=" N GLU M 241 " --> pdb=" O LYS M 237 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N SER M 242 " --> pdb=" O TYR M 238 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N LEU M 243 " --> pdb=" O ALA M 239 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.895A pdb=" N LYS m 28 " --> pdb=" O GLU m 24 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA m 29 " --> pdb=" O TYR m 25 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 3.513A pdb=" N ASN m 97 " --> pdb=" O GLU m 93 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 125 removed outlier: 3.791A pdb=" N ASP m 113 " --> pdb=" O LYS m 109 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 179 removed outlier: 3.641A pdb=" N LYS m 173 " --> pdb=" O ARG m 169 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 201 removed outlier: 4.214A pdb=" N VAL m 190 " --> pdb=" O CYS m 186 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU m 192 " --> pdb=" O ASP m 188 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA m 194 " --> pdb=" O VAL m 190 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LYS m 195 " --> pdb=" O LYS m 191 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE m 196 " --> pdb=" O GLU m 192 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 233 removed outlier: 5.035A pdb=" N ARG m 232 " --> pdb=" O PRO m 228 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU m 233 " --> pdb=" O LYS m 229 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 228 through 233' Processing helix chain 'm' and resid 234 through 243 removed outlier: 4.226A pdb=" N GLU m 241 " --> pdb=" O LYS m 237 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N SER m 242 " --> pdb=" O TYR m 238 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N LEU m 243 " --> pdb=" O ALA m 239 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 removed outlier: 3.528A pdb=" N ALA N 54 " --> pdb=" O ALA N 50 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ILE N 68 " --> pdb=" O GLY N 64 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU N 69 " --> pdb=" O PHE N 65 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU N 70 " --> pdb=" O HIS N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 91 removed outlier: 3.555A pdb=" N PHE N 83 " --> pdb=" O ALA N 79 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N MET N 86 " --> pdb=" O LEU N 82 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG N 89 " --> pdb=" O GLU N 85 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.500A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ASP N 140 " --> pdb=" O TYR N 136 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA N 141 " --> pdb=" O GLY N 137 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 removed outlier: 3.717A pdb=" N ALA N 163 " --> pdb=" O ALA N 159 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N ARG N 166 " --> pdb=" O LEU N 162 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ASP N 167 " --> pdb=" O ALA N 163 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 71 removed outlier: 3.528A pdb=" N ALA n 54 " --> pdb=" O ALA n 50 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ILE n 68 " --> pdb=" O GLY n 64 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU n 69 " --> pdb=" O PHE n 65 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU n 70 " --> pdb=" O HIS n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 91 removed outlier: 3.556A pdb=" N PHE n 83 " --> pdb=" O ALA n 79 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N MET n 86 " --> pdb=" O LEU n 82 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ARG n 89 " --> pdb=" O GLU n 85 " (cutoff:3.500A) Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.500A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.381A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ASP n 140 " --> pdb=" O TYR n 136 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA n 141 " --> pdb=" O GLY n 137 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 removed outlier: 3.717A pdb=" N ALA n 163 " --> pdb=" O ALA n 159 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N ARG n 166 " --> pdb=" O LEU n 162 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ASP n 167 " --> pdb=" O ALA n 163 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 71 removed outlier: 3.688A pdb=" N LEU O 58 " --> pdb=" O MET O 54 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER O 60 " --> pdb=" O THR O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.575A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N TYR O 90 " --> pdb=" O MET O 86 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLN O 91 " --> pdb=" O LEU O 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.665A pdb=" N ALA O 136 " --> pdb=" O LEU O 132 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL O 137 " --> pdb=" O ALA O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.709A pdb=" N GLY O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN O 165 " --> pdb=" O ALA O 161 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ASP O 166 " --> pdb=" O GLY O 162 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 removed outlier: 3.689A pdb=" N LEU o 58 " --> pdb=" O MET o 54 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER o 60 " --> pdb=" O THR o 56 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.575A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N TYR o 90 " --> pdb=" O MET o 86 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN o 91 " --> pdb=" O LEU o 87 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.666A pdb=" N ALA o 136 " --> pdb=" O LEU o 132 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL o 137 " --> pdb=" O ALA o 133 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.710A pdb=" N GLY o 162 " --> pdb=" O ALA o 158 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN o 165 " --> pdb=" O ALA o 161 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ASP o 166 " --> pdb=" O GLY o 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 3.585A pdb=" N TYR P 6 " --> pdb=" O SER P 2 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 4.088A 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: 3.628A pdb=" N GLN P 61 " --> pdb=" O ALA P 57 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS P 68 " --> pdb=" O ALA P 64 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS P 77 " --> pdb=" O LEU P 73 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.573A pdb=" N MET P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 3.554A pdb=" N MET P 146 " --> pdb=" O CYS P 142 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLY P 148 " --> pdb=" O GLU P 144 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET P 149 " --> pdb=" O GLN P 145 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.502A pdb=" N ALA P 174 " --> pdb=" O ALA P 170 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 3.585A pdb=" N TYR p 6 " --> pdb=" O SER p 2 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 4.088A 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: 3.628A pdb=" N GLN p 61 " --> pdb=" O ALA p 57 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS p 68 " --> pdb=" O ALA p 64 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS p 77 " --> pdb=" O LEU p 73 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.573A pdb=" N MET p 88 " --> pdb=" O PRO p 84 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 3.553A pdb=" N MET p 146 " --> pdb=" O CYS p 142 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY p 148 " --> pdb=" O GLU p 144 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET p 149 " --> pdb=" O GLN p 145 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.502A pdb=" N ALA p 174 " --> pdb=" O ALA p 170 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 71 removed outlier: 4.248A pdb=" N THR Q 53 " --> pdb=" O GLU Q 49 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASN Q 63 " --> pdb=" O TYR Q 59 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLN Q 65 " --> pdb=" O GLN Q 61 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N LEU Q 66 " --> pdb=" O LYS Q 62 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TYR Q 67 " --> pdb=" O ASN Q 63 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 93 removed outlier: 3.520A pdb=" N THR Q 84 " --> pdb=" O ALA Q 80 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU Q 88 " --> pdb=" O THR Q 84 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.570A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR Q 139 " --> pdb=" O GLY Q 135 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU Q 140 " --> pdb=" O ALA Q 136 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR Q 147 " --> pdb=" O LEU Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.658A pdb=" N VAL Q 157 " --> pdb=" O ARG Q 153 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 49 through 71 removed outlier: 4.247A pdb=" N THR q 53 " --> pdb=" O GLU q 49 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASN q 63 " --> pdb=" O TYR q 59 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLN q 65 " --> pdb=" O GLN q 61 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N LEU q 66 " --> pdb=" O LYS q 62 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N TYR q 67 " --> pdb=" O ASN q 63 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 93 removed outlier: 3.519A pdb=" N THR q 84 " --> pdb=" O ALA q 80 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG q 85 " --> pdb=" O ALA q 81 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU q 88 " --> pdb=" O THR q 84 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.571A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR q 139 " --> pdb=" O GLY q 135 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU q 140 " --> pdb=" O ALA q 136 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR q 147 " --> pdb=" O LEU q 143 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.658A pdb=" N VAL q 157 " --> pdb=" O ARG q 153 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.796A pdb=" N CYS R 52 " --> pdb=" O GLY R 48 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TRP R 55 " --> pdb=" O ASP R 51 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ARG R 64 " --> pdb=" O ALA R 60 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE R 65 " --> pdb=" O ARG R 61 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.719A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.899A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY R 142 " --> pdb=" O VAL R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 removed outlier: 3.512A pdb=" N TYR R 161 " --> pdb=" O ARG R 157 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG R 166 " --> pdb=" O GLN R 162 " (cutoff:3.500A) Processing helix chain 'R' and resid 191 through 200 removed outlier: 3.622A pdb=" N GLU R 197 " --> pdb=" O ALA R 193 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.795A pdb=" N CYS r 52 " --> pdb=" O GLY r 48 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N TRP r 55 " --> pdb=" O ASP r 51 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ARG r 64 " --> pdb=" O ALA r 60 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ILE r 65 " --> pdb=" O ARG r 61 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.719A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.899A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLY r 142 " --> pdb=" O VAL r 138 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 removed outlier: 3.512A pdb=" N TYR r 161 " --> pdb=" O ARG r 157 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG r 166 " --> pdb=" O GLN r 162 " (cutoff:3.500A) Processing helix chain 'r' and resid 191 through 200 removed outlier: 3.622A pdb=" N GLU r 197 " --> pdb=" O ALA r 193 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 80 removed outlier: 3.647A pdb=" N LYS S 66 " --> pdb=" O LEU S 62 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N SER S 78 " --> pdb=" O MET S 74 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.607A pdb=" N ILE S 88 " --> pdb=" O THR S 84 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 removed outlier: 3.712A pdb=" N LEU S 145 " --> pdb=" O ALA S 141 " (cutoff:3.500A) Proline residue: S 147 - end of helix removed outlier: 3.504A pdb=" N ASN S 151 " --> pdb=" O PRO S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.568A pdb=" N ARG S 173 " --> pdb=" O ASP S 169 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE S 179 " --> pdb=" O VAL S 175 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU S 184 " --> pdb=" O ILE S 180 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 80 removed outlier: 3.647A pdb=" N LYS s 66 " --> pdb=" O LEU s 62 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N SER s 78 " --> pdb=" O MET s 74 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.607A pdb=" N ILE s 88 " --> pdb=" O THR s 84 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 removed outlier: 3.712A pdb=" N LEU s 145 " --> pdb=" O ALA s 141 " (cutoff:3.500A) Proline residue: s 147 - end of helix removed outlier: 3.505A pdb=" N ASN s 151 " --> pdb=" O PRO s 147 " (cutoff:3.500A) Processing helix chain 's' and resid 167 through 186 removed outlier: 3.569A pdb=" N ARG s 173 " --> pdb=" O ASP s 169 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE s 179 " --> pdb=" O VAL s 175 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLU s 184 " --> pdb=" O ILE s 180 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.676A pdb=" N ILE T 72 " --> pdb=" O GLY T 68 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.507A pdb=" N THR T 93 " --> pdb=" O HIS T 89 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 158 removed outlier: 4.447A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.779A 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: 3.631A pdb=" N TYR T 177 " --> pdb=" O MET T 173 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR T 178 " --> pdb=" O ARG T 174 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG T 179 " --> pdb=" O VAL T 175 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.595A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 209 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 3.677A pdb=" N ILE t 72 " --> pdb=" O GLY t 68 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.507A pdb=" N THR t 93 " --> pdb=" O HIS t 89 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 158 removed outlier: 4.448A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.779A 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: 3.632A pdb=" N TYR t 177 " --> pdb=" O MET t 173 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR t 178 " --> pdb=" O ARG t 174 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG t 179 " --> pdb=" O VAL t 175 " (cutoff:3.500A) Processing helix chain 't' and resid 209 through 215 removed outlier: 4.595A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.329A 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 'g' and resid 22 through 35 removed outlier: 4.199A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ALA g 28 " --> pdb=" O GLN g 24 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 5.516A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 4.886A 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: 3.646A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG g 93 " --> pdb=" O SER g 89 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ALA g 99 " --> pdb=" O ARG g 95 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TRP g 101 " --> pdb=" O GLU g 97 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LYS g 102 " --> pdb=" O ALA g 98 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 128 removed outlier: 3.504A pdb=" N CYS g 115 " --> pdb=" O VAL g 111 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LYS g 116 " --> pdb=" O ASP g 112 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ARG g 117 " --> pdb=" O MET g 113 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 184 removed outlier: 3.867A pdb=" N SER g 177 " --> pdb=" O THR g 173 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS g 184 " --> pdb=" O GLU g 180 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 5.968A pdb=" N THR g 194 " --> pdb=" O THR g 190 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N VAL g 195 " --> pdb=" O PHE g 191 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR g 204 " --> pdb=" O THR g 200 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N SER g 207 " --> pdb=" O SER g 203 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 3.668A pdb=" N LEU g 242 " --> pdb=" O HIS g 238 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ALA g 243 " --> pdb=" O LEU g 239 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.643A pdb=" N GLU h 23 " --> pdb=" O LEU h 19 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ALA h 28 " --> pdb=" O TYR h 24 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.515A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 80 through 101 removed outlier: 4.165A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN h 96 " --> pdb=" O LYS h 92 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N TYR h 97 " --> pdb=" O LEU h 93 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TYR h 98 " --> pdb=" O ALA h 94 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.549A pdb=" N VAL h 111 " --> pdb=" O THR h 107 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ARG h 113 " --> pdb=" O GLN h 109 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N SER h 116 " --> pdb=" O GLN h 112 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N TYR h 121 " --> pdb=" O VAL h 117 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR h 122 " --> pdb=" O MET h 118 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLN h 123 " --> pdb=" O GLN h 119 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 removed outlier: 3.633A pdb=" N THR h 172 " --> pdb=" O VAL h 168 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.961A pdb=" N HIS h 189 " --> pdb=" O GLU h 185 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N THR h 194 " --> pdb=" O THR h 190 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU h 195 " --> pdb=" O ALA h 191 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLU h 197 " --> pdb=" O LEU h 193 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 209 removed outlier: 3.885A pdb=" N ILE h 208 " --> pdb=" O THR h 204 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N GLU h 209 " --> pdb=" O GLU h 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 204 through 209' Processing helix chain 'h' and resid 222 through 233 removed outlier: 5.979A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing helix chain 'i' and resid 18 through 32 removed outlier: 4.059A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N TYR i 23 " --> pdb=" O TYR i 19 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU i 26 " --> pdb=" O GLU i 22 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE i 28 " --> pdb=" O ALA i 24 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N GLY i 32 " --> pdb=" O ILE i 28 " (cutoff:3.500A) Processing helix chain 'i' and resid 80 through 102 removed outlier: 3.837A pdb=" N ASN i 84 " --> pdb=" O THR i 80 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU i 98 " --> pdb=" O ALA i 94 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 6.080A pdb=" N LEU i 110 " --> pdb=" O PRO i 106 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N VAL i 111 " --> pdb=" O CYS i 107 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLN i 123 " --> pdb=" O GLN i 119 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N PHE i 124 " --> pdb=" O ALA i 120 " (cutoff:3.500A) Processing helix chain 'i' and resid 168 through 179 removed outlier: 4.171A pdb=" N VAL i 172 " --> pdb=" O SER i 168 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER i 173 " --> pdb=" O ALA i 169 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLN i 177 " --> pdb=" O SER i 173 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 3.868A pdb=" N LYS i 199 " --> pdb=" O LYS i 195 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 4.152A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 250 removed outlier: 3.555A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU i 236 " --> pdb=" O GLU i 232 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N HIS i 240 " --> pdb=" O LEU i 236 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU i 244 " --> pdb=" O HIS i 240 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N ALA i 245 " --> pdb=" O GLU i 241 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS i 246 " --> pdb=" O GLU i 242 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ARG i 249 " --> pdb=" O ALA i 245 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLU i 250 " --> pdb=" O LYS i 246 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'U' and resid 786 through 789 removed outlier: 5.344A pdb=" N THR U 786 " --> pdb=" O VAL U 884 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'U' and resid 874 through 879 No H-bonds generated for sheet with id= 2 Processing sheet with id= 3, first strand: chain 'V' and resid 449 through 452 Processing sheet with id= 4, first strand: chain 'X' and resid 376 through 380 Processing sheet with id= 5, first strand: chain 'Y' and resid 345 through 349 removed outlier: 4.181A pdb=" N ASP Y 348 " --> pdb=" O ILE Y 353 " (cutoff:3.500A) removed outlier: 4.424A 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: 4.230A pdb=" N LYS Z 8 " --> pdb=" O LYS Z 46 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA Z 137 " --> pdb=" O VAL Z 158 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N SER Z 160 " --> pdb=" O THR Z 135 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N THR Z 135 " --> pdb=" O SER Z 160 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'Z' and resid 52 through 55 removed outlier: 3.717A pdb=" N ASN Z 52 " --> pdb=" O LEU Z 40 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'a' and resid 320 through 326 removed outlier: 4.242A pdb=" N THR a 334 " --> pdb=" O LYS a 321 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'b' and resid 48 through 54 removed outlier: 4.350A pdb=" N ASN b 48 " --> pdb=" O GLU b 4 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU b 54 " --> pdb=" O VAL b 10 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASP b 11 " --> pdb=" O PHE b 112 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N GLY b 114 " --> pdb=" O ASP b 11 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 65 through 69 removed outlier: 3.513A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N GLU c 29 " --> pdb=" O SER c 202 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'c' and resid 71 through 75 removed outlier: 5.408A pdb=" N MET c 54 " --> pdb=" O MET c 75 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N VAL c 53 " --> pdb=" O SER c 114 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'A' and resid 120 through 123 removed outlier: 3.533A pdb=" N TYR A 111 " --> pdb=" O VAL A 123 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N ILE A 112 " --> pdb=" O ILE A 102 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N VAL A 140 " --> pdb=" O THR A 99 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ILE A 101 " --> pdb=" O MET A 138 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N MET A 138 " --> pdb=" O ILE A 101 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 236 through 240 removed outlier: 4.256A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ASP A 275 " --> pdb=" O VAL A 240 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N CYS A 270 " --> pdb=" O ASN A 314 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS A 316 " --> pdb=" O CYS A 270 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ALA A 320 " --> pdb=" O PHE A 274 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'B' and resid 107 through 111 Processing sheet with id= 15, first strand: chain 'B' and resid 119 through 125 removed outlier: 6.793A pdb=" N ASN B 119 " --> pdb=" O ILE B 135 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N HIS B 131 " --> pdb=" O VAL B 123 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N SER B 129 " --> pdb=" O THR B 125 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 246 through 251 removed outlier: 5.617A pdb=" N THR B 246 " --> pdb=" O PRO B 279 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE B 281 " --> pdb=" O THR B 246 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU B 248 " --> pdb=" O ILE B 281 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA B 330 " --> pdb=" O ILE B 284 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N LYS B 220 " --> pdb=" O VAL B 325 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'C' and resid 71 through 77 removed outlier: 3.776A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N ALA C 115 " --> pdb=" O HIS C 124 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N THR C 122 " --> pdb=" O ARG C 117 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'C' and resid 83 through 88 removed outlier: 8.127A pdb=" N LYS C 83 " --> pdb=" O VAL C 99 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL C 99 " --> pdb=" O LYS C 83 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL C 85 " --> pdb=" O VAL C 97 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL C 97 " --> pdb=" O VAL C 85 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'C' and resid 210 through 214 removed outlier: 3.772A pdb=" N THR C 210 " --> pdb=" O PRO C 243 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA C 294 " --> pdb=" O MET C 248 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N LYS C 184 " --> pdb=" O ILE C 289 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLY C 190 " --> pdb=" O THR C 295 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'D' and resid 102 through 105 removed outlier: 6.851A pdb=" N ILE D 102 " --> pdb=" O LEU D 93 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'D' and resid 225 through 231 removed outlier: 3.731A pdb=" N ALA D 310 " --> pdb=" O ILE D 264 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL D 307 " --> pdb=" O ARG D 200 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'E' and resid 78 through 81 removed outlier: 6.892A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'E' and resid 194 through 199 removed outlier: 6.180A pdb=" N ILE E 229 " --> pdb=" O ASN E 194 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N LEU E 196 " --> pdb=" O ILE E 229 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N PHE E 231 " --> pdb=" O LEU E 196 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'E' and resid 275 through 280 removed outlier: 4.662A pdb=" N CYS E 170 " --> pdb=" O MET E 275 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU E 171 " --> pdb=" O ARG E 297 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N TYR E 173 " --> pdb=" O ILE E 299 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'F' and resid 95 through 98 removed outlier: 4.222A pdb=" N GLU F 95 " --> pdb=" O VAL F 123 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N GLY F 152 " --> pdb=" O LEU F 161 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N LEU F 159 " --> pdb=" O ASN F 154 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'F' and resid 222 through 227 removed outlier: 4.172A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N SER F 281 " --> pdb=" O GLN F 325 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N THR F 247 " --> pdb=" O PRO F 280 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE F 282 " --> pdb=" O THR F 247 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 121 through 126 removed outlier: 4.045A pdb=" N ALA F 122 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.316A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N MET G 80 " --> pdb=" O HIS G 68 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N CYS G 137 " --> pdb=" O THR G 81 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N CYS G 136 " --> pdb=" O PRO G 156 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N MET G 138 " --> pdb=" O CYS G 154 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N VAL G 151 " --> pdb=" O GLY G 162 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N GLY G 162 " --> pdb=" O VAL G 151 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N LYS G 153 " --> pdb=" O TYR G 160 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N TYR G 160 " --> pdb=" O LYS G 153 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N ASP G 155 " --> pdb=" O GLY G 158 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'G' and resid 165 through 169 removed outlier: 3.589A pdb=" N SER G 39 " --> pdb=" O ALA G 168 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.612A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY H 73 " --> pdb=" O CYS H 137 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER H 149 " --> pdb=" O LEU H 134 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N GLN H 148 " --> pdb=" O PHE H 156 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.586A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY H 217 " --> pdb=" O ASN H 214 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'I' and resid 33 through 36 removed outlier: 5.529A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU I 48 " --> pdb=" O THR I 33 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VAL I 224 " --> pdb=" O THR I 217 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N GLU I 219 " --> pdb=" O LYS I 222 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.780A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL I 76 " --> pdb=" O LYS I 64 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU I 135 " --> pdb=" O SER I 75 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N LEU I 134 " --> pdb=" O SER I 150 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLY I 138 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY I 157 " --> pdb=" O GLN I 149 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'J' and resid 62 through 65 removed outlier: 7.016A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N VAL J 134 " --> pdb=" O CYS J 70 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N SER J 130 " --> pdb=" O ALA J 74 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ALA J 131 " --> pdb=" O THR J 147 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG J 143 " --> pdb=" O GLY J 135 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'J' and resid 158 through 162 removed outlier: 3.871A pdb=" N ALA J 32 " --> pdb=" O ILE J 161 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'j' and resid 62 through 65 removed outlier: 7.015A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N VAL j 134 " --> pdb=" O CYS j 70 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N SER j 130 " --> pdb=" O ALA j 74 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ALA j 131 " --> pdb=" O THR j 147 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG j 143 " --> pdb=" O GLY j 135 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.871A pdb=" N ALA j 32 " --> pdb=" O ILE j 161 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'K' and resid 67 through 70 removed outlier: 3.862A pdb=" N VAL K 68 " --> pdb=" O CYS K 76 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY K 144 " --> pdb=" O GLY K 75 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA K 140 " --> pdb=" O SER K 79 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N LEU K 153 " --> pdb=" O CYS K 165 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP K 157 " --> pdb=" O THR K 161 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N THR K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'K' and resid 167 through 171 removed outlier: 5.128A pdb=" N THR K 36 " --> pdb=" O GLU K 51 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'k' and resid 67 through 70 removed outlier: 4.024A pdb=" N VAL k 68 " --> pdb=" O CYS k 76 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N CYS k 76 " --> pdb=" O VAL k 68 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY k 144 " --> pdb=" O GLY k 75 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA k 140 " --> pdb=" O SER k 79 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N LEU k 153 " --> pdb=" O CYS k 165 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASP k 157 " --> pdb=" O THR k 161 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'k' and resid 167 through 171 removed outlier: 5.073A pdb=" N THR k 36 " --> pdb=" O GLU k 51 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'L' and resid 70 through 76 removed outlier: 3.958A pdb=" N LEU L 133 " --> pdb=" O SER L 73 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'L' and resid 158 through 162 removed outlier: 5.278A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL L 215 " --> pdb=" O ALA L 44 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N SER L 211 " --> pdb=" O ALA L 48 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'l' and resid 70 through 76 removed outlier: 3.958A pdb=" N LEU l 133 " --> pdb=" O SER l 73 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'l' and resid 158 through 162 removed outlier: 5.277A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL l 215 " --> pdb=" O ALA l 44 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N SER l 211 " --> pdb=" O ALA l 48 " (cutoff:3.500A) removed outlier: 6.138A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.599A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY M 74 " --> pdb=" O GLY M 138 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLY M 138 " --> pdb=" O GLY M 74 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA M 76 " --> pdb=" O MET M 136 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N MET M 136 " --> pdb=" O ALA M 76 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU M 137 " --> pdb=" O TYR M 149 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'M' and resid 162 through 166 removed outlier: 4.414A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER M 214 " --> pdb=" O PHE M 47 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL M 53 " --> pdb=" O ALA M 208 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N ALA M 208 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'm' and resid 66 through 69 removed outlier: 3.599A pdb=" N MET m 75 " --> pdb=" O PHE m 67 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLY m 74 " --> pdb=" O GLY m 138 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLY m 138 " --> pdb=" O GLY m 74 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ALA m 76 " --> pdb=" O MET m 136 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N MET m 136 " --> pdb=" O ALA m 76 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU m 137 " --> pdb=" O TYR m 149 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'm' and resid 162 through 166 removed outlier: 4.415A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER m 214 " --> pdb=" O PHE m 47 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL m 53 " --> pdb=" O ALA m 208 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N ALA m 208 " --> pdb=" O VAL m 53 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.749A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.226A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.750A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.226A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.431A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 5.997A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL O 103 " --> pdb=" O ASN O 40 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.750A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA O 16 " --> pdb=" O ASP O 174 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N THR O 18 " --> pdb=" O ASN O 172 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N ASN O 172 " --> pdb=" O THR O 18 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.431A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL o 103 " --> pdb=" O ASN o 40 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.750A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA o 16 " --> pdb=" O ASP o 174 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N THR o 18 " --> pdb=" O ASN o 172 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N ASN o 172 " --> pdb=" O THR o 18 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.948A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.735A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP P 25 " --> pdb=" O ALA P 10 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL P 20 " --> pdb=" O ILE P 190 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.948A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.735A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP p 25 " --> pdb=" O ALA p 10 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL p 20 " --> pdb=" O ILE p 190 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'Q' and resid 41 through 48 removed outlier: 6.025A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.909A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HIS Q 132 " --> pdb=" O LEU Q 4 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA Q 16 " --> pdb=" O ILE Q 5 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'q' and resid 41 through 48 removed outlier: 6.024A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'q' and resid 129 through 132 removed outlier: 3.907A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HIS q 132 " --> pdb=" O LEU q 4 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA q 16 " --> pdb=" O ILE q 5 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'R' and resid 34 through 37 removed outlier: 3.524A pdb=" N ILE R 37 " --> pdb=" O LEU R 41 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.507A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER R 18 " --> pdb=" O ALA R 173 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'r' and resid 34 through 37 removed outlier: 3.523A pdb=" N ILE r 37 " --> pdb=" O LEU r 41 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.507A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER r 18 " --> pdb=" O ALA r 173 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'S' and resid 49 through 56 removed outlier: 6.841A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.883A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP S 26 " --> pdb=" O THR S 11 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N THR S 27 " --> pdb=" O ALA S 192 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY S 202 " --> pdb=" O THR S 199 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 's' and resid 49 through 56 removed outlier: 6.841A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 's' and resid 135 through 139 removed outlier: 5.883A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASP s 26 " --> pdb=" O THR s 11 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N THR s 27 " --> pdb=" O ALA s 192 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY s 202 " --> pdb=" O THR s 199 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'T' and resid 42 through 45 removed outlier: 3.541A pdb=" N VAL T 45 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.331A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.266A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL T 20 " --> pdb=" O VAL T 192 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 't' and resid 42 through 45 removed outlier: 3.541A pdb=" N VAL t 45 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 't' and resid 136 through 139 removed outlier: 4.331A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.265A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL t 20 " --> pdb=" O VAL t 192 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.450A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N MET g 80 " --> pdb=" O HIS g 68 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N MET g 138 " --> pdb=" O CYS g 154 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N VAL g 151 " --> pdb=" O PHE g 163 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N TYR g 159 " --> pdb=" O ASP g 155 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.217A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.622A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.529A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLY h 73 " --> pdb=" O CYS h 137 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SER h 133 " --> pdb=" O SER h 77 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER h 149 " --> pdb=" O LEU h 134 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'h' and resid 160 through 164 removed outlier: 5.307A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'i' and resid 33 through 38 removed outlier: 5.121A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE i 37 " --> pdb=" O LEU i 44 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N GLU i 219 " --> pdb=" O LYS i 222 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.851A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N VAL i 76 " --> pdb=" O LYS i 64 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA i 73 " --> pdb=" O ILE i 137 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N LEU i 135 " --> pdb=" O SER i 75 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLY i 157 " --> pdb=" O GLN i 149 " (cutoff:3.500A) 4635 hydrogen bonds defined for protein. 13845 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: 53.28 Time building geometry restraints manager: 34.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.06 - 1.21: 2 1.21 - 1.36: 35448 1.36 - 1.51: 29934 1.51 - 1.66: 40627 1.66 - 1.82: 1013 Bond restraints: 107024 Sorted by residual: bond pdb=" C UNK v 20 " pdb=" O UNK v 20 " ideal model delta sigma weight residual 1.232 1.056 0.176 2.00e-02 2.50e+03 7.77e+01 bond pdb=" C4 ATP B 501 " pdb=" C5 ATP B 501 " ideal model delta sigma weight residual 1.388 1.469 -0.081 1.00e-02 1.00e+04 6.64e+01 bond pdb=" C4 ATP C 501 " pdb=" C5 ATP C 501 " ideal model delta sigma weight residual 1.388 1.469 -0.081 1.00e-02 1.00e+04 6.61e+01 bond pdb=" C4 ATP F 501 " pdb=" C5 ATP F 501 " ideal model delta sigma weight residual 1.388 1.469 -0.081 1.00e-02 1.00e+04 6.50e+01 bond pdb=" C4 ATP A 501 " pdb=" C5 ATP A 501 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.23e+01 ... (remaining 107019 not shown) Histogram of bond angle deviations from ideal: 97.04 - 105.47: 2068 105.47 - 113.91: 60879 113.91 - 122.34: 64860 122.34 - 130.78: 16463 130.78 - 139.21: 463 Bond angle restraints: 144733 Sorted by residual: angle pdb=" PB ATP C 501 " pdb=" O3B ATP C 501 " pdb=" PG ATP C 501 " ideal model delta sigma weight residual 139.87 116.79 23.08 1.00e+00 1.00e+00 5.33e+02 angle pdb=" PB ATP F 501 " pdb=" O3B ATP F 501 " pdb=" PG ATP F 501 " ideal model delta sigma weight residual 139.87 119.26 20.61 1.00e+00 1.00e+00 4.25e+02 angle pdb=" PA ATP C 501 " pdb=" O3A ATP C 501 " pdb=" PB ATP C 501 " ideal model delta sigma weight residual 136.83 117.31 19.52 1.00e+00 1.00e+00 3.81e+02 angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 120.68 19.19 1.00e+00 1.00e+00 3.68e+02 angle pdb=" PB ATP B 501 " pdb=" O3B ATP B 501 " pdb=" PG ATP B 501 " ideal model delta sigma weight residual 139.87 123.26 16.61 1.00e+00 1.00e+00 2.76e+02 ... (remaining 144728 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 20.85: 62423 20.85 - 41.69: 2544 41.69 - 62.54: 213 62.54 - 83.39: 109 83.39 - 104.24: 4 Dihedral angle restraints: 65293 sinusoidal: 26036 harmonic: 39257 Sorted by residual: dihedral pdb=" CA ARG f 807 " pdb=" C ARG f 807 " pdb=" N ASN f 808 " pdb=" CA ASN f 808 " ideal model delta harmonic sigma weight residual -180.00 -114.30 -65.70 0 5.00e+00 4.00e-02 1.73e+02 dihedral pdb=" CA LEU D 335 " pdb=" C LEU D 335 " pdb=" N PRO D 336 " pdb=" CA PRO D 336 " ideal model delta harmonic sigma weight residual 180.00 122.00 58.00 0 5.00e+00 4.00e-02 1.35e+02 dihedral pdb=" CA GLN c 232 " pdb=" C GLN c 232 " pdb=" N ASP c 233 " pdb=" CA ASP c 233 " ideal model delta harmonic sigma weight residual -180.00 -122.13 -57.87 0 5.00e+00 4.00e-02 1.34e+02 ... (remaining 65290 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 14284 0.081 - 0.163: 1988 0.163 - 0.244: 152 0.244 - 0.325: 19 0.325 - 0.407: 9 Chirality restraints: 16452 Sorted by residual: chirality pdb=" CB ILE f 809 " pdb=" CA ILE f 809 " pdb=" CG1 ILE f 809 " pdb=" CG2 ILE f 809 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.41 2.00e-01 2.50e+01 4.14e+00 chirality pdb=" CB ILE i 105 " pdb=" CA ILE i 105 " pdb=" CG1 ILE i 105 " pdb=" CG2 ILE i 105 " both_signs ideal model delta sigma weight residual False 2.64 2.26 0.39 2.00e-01 2.50e+01 3.79e+00 chirality pdb=" CB ILE Y 65 " pdb=" CA ILE Y 65 " pdb=" CG1 ILE Y 65 " pdb=" CG2 ILE Y 65 " both_signs ideal model delta sigma weight residual False 2.64 2.26 0.39 2.00e-01 2.50e+01 3.75e+00 ... (remaining 16449 not shown) Planarity restraints: 18718 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU D 335 " 0.082 5.00e-02 4.00e+02 1.25e-01 2.49e+01 pdb=" N PRO D 336 " -0.216 5.00e-02 4.00e+02 pdb=" CA PRO D 336 " 0.069 5.00e-02 4.00e+02 pdb=" CD PRO D 336 " 0.065 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP f 755 " 0.078 5.00e-02 4.00e+02 1.19e-01 2.28e+01 pdb=" N PRO f 756 " -0.207 5.00e-02 4.00e+02 pdb=" CA PRO f 756 " 0.062 5.00e-02 4.00e+02 pdb=" CD PRO f 756 " 0.066 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO E 166 " -0.071 5.00e-02 4.00e+02 1.07e-01 1.83e+01 pdb=" N PRO E 167 " 0.185 5.00e-02 4.00e+02 pdb=" CA PRO E 167 " -0.055 5.00e-02 4.00e+02 pdb=" CD PRO E 167 " -0.059 5.00e-02 4.00e+02 ... (remaining 18715 not shown) Histogram of nonbonded interaction distances: 1.75 - 2.38: 146 2.38 - 3.01: 49724 3.01 - 3.64: 158033 3.64 - 4.27: 232211 4.27 - 4.90: 375501 Nonbonded interactions: 815615 Sorted by model distance: nonbonded pdb=" OG1 THR A 223 " pdb="MG MG A 502 " model vdw 1.749 2.170 nonbonded pdb=" OG1 THR F 234 " pdb="MG MG F 502 " model vdw 1.752 2.170 nonbonded pdb=" O2B ATP B 501 " pdb="MG MG B 502 " model vdw 1.814 2.170 nonbonded pdb=" OG1 THR D 213 " pdb="MG MG D 502 " model vdw 1.836 2.170 nonbonded pdb=" O2G ATP A 501 " pdb="MG MG A 502 " model vdw 1.847 2.170 ... (remaining 815610 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' and resid 6 through 244) } ncs_group { reference = (chain 'H' and (resid 5 through 195 or (resid 196 and (name N or name CA or name \ C or name O or name CB )) or resid 197 through 234)) selection = (chain 'h' and resid 5 through 234) } ncs_group { reference = chain 'I' selection = (chain 'i' and resid 4 through 251) } ncs_group { reference = chain 'J' selection = chain 'j' } ncs_group { reference = (chain 'K' and ((resid 8 and (name N or name CA or name C or name O or name CB ) \ ) or resid 9 through 241)) selection = chain 'k' } ncs_group { reference = chain 'L' selection = chain 'l' } ncs_group { reference = chain 'M' selection = chain 'm' } ncs_group { reference = chain 'N' selection = chain 'n' } ncs_group { reference = chain 'O' selection = chain 'o' } ncs_group { reference = chain 'P' selection = chain 'p' } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'R' selection = chain 'r' } ncs_group { reference = chain 'S' selection = chain 's' } ncs_group { reference = chain 'T' selection = chain 't' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.490 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.110 Extract box with map and model: 47.210 Check model and map are aligned: 1.190 Set scattering table: 0.800 Process input model: 282.520 Find NCS groups from input model: 6.980 Set up NCS constraints: 1.090 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 351.850 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8394 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.176 107024 Z= 0.308 Angle : 1.053 23.085 144733 Z= 0.585 Chirality : 0.056 0.407 16452 Planarity : 0.007 0.125 18718 Dihedral : 11.595 104.235 40019 Min Nonbonded Distance : 1.749 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.49 % Allowed : 9.35 % Favored : 90.16 % Rotamer: Outliers : 0.68 % Allowed : 4.66 % Favored : 94.66 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.12 % Twisted Proline : 2.97 % Twisted General : 0.42 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.12 (0.05), residues: 13386 helix: -4.02 (0.03), residues: 5718 sheet: -1.50 (0.12), residues: 1824 loop : -3.26 (0.07), residues: 5844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.003 TRP U 770 HIS 0.018 0.002 HIS Z 102 PHE 0.041 0.003 PHE G 163 TYR 0.062 0.002 TYR f 681 ARG 0.012 0.001 ARG f 763 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1635 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 1559 time to evaluate : 9.705 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 188 MET cc_start: 0.9032 (tpp) cc_final: 0.8710 (tpp) REVERT: U 266 GLN cc_start: 0.9780 (tt0) cc_final: 0.9575 (tm-30) REVERT: U 520 MET cc_start: 0.9424 (mmm) cc_final: 0.9158 (tpp) REVERT: V 201 ARG cc_start: 0.9027 (mtt180) cc_final: 0.8427 (ttt-90) REVERT: W 13 ILE cc_start: 0.9025 (pt) cc_final: 0.8799 (pt) REVERT: W 190 MET cc_start: 0.9356 (ptp) cc_final: 0.9005 (ptp) REVERT: X 257 CYS cc_start: 0.7542 (t) cc_final: 0.6830 (t) REVERT: Y 81 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.9141 (tp) REVERT: Z 81 MET cc_start: 0.8876 (mtt) cc_final: 0.8605 (mtp) REVERT: Z 196 HIS cc_start: 0.8780 (p-80) cc_final: 0.8444 (p90) REVERT: Z 228 TYR cc_start: 0.8616 (p90) cc_final: 0.8347 (p90) REVERT: a 248 PHE cc_start: 0.8899 (t80) cc_final: 0.8686 (t80) REVERT: b 7 MET cc_start: 0.9107 (tpt) cc_final: 0.8680 (tpp) REVERT: b 16 MET cc_start: 0.9064 (mmm) cc_final: 0.8802 (mpp) REVERT: b 57 ASP cc_start: 0.8848 (t0) cc_final: 0.8525 (t70) REVERT: c 57 MET cc_start: 0.8736 (ttp) cc_final: 0.8099 (ttp) REVERT: c 70 ILE cc_start: 0.9128 (tt) cc_final: 0.8409 (pt) REVERT: c 71 ASP cc_start: 0.9092 (t0) cc_final: 0.8839 (m-30) REVERT: c 95 MET cc_start: 0.9450 (tpt) cc_final: 0.9117 (tpt) REVERT: d 75 MET cc_start: 0.9174 (tpt) cc_final: 0.8324 (tpt) REVERT: d 144 MET cc_start: 0.8913 (mmp) cc_final: 0.8498 (mtm) REVERT: d 255 MET cc_start: 0.6713 (ttp) cc_final: 0.6410 (ttt) REVERT: f 75 LEU cc_start: 0.4905 (OUTLIER) cc_final: 0.2900 (tt) REVERT: f 77 GLU cc_start: 0.7217 (pp20) cc_final: 0.7003 (pm20) REVERT: f 133 MET cc_start: 0.7917 (tmm) cc_final: 0.7688 (tmm) REVERT: f 160 ARG cc_start: 0.9620 (tmt170) cc_final: 0.9402 (tpt90) REVERT: f 272 LEU cc_start: 0.9258 (mt) cc_final: 0.9013 (mt) REVERT: f 607 LEU cc_start: 0.9539 (mp) cc_final: 0.9308 (pt) REVERT: f 712 LYS cc_start: 0.9347 (mmpt) cc_final: 0.8816 (mppt) REVERT: f 761 MET cc_start: 0.5955 (tpt) cc_final: 0.5734 (tpt) REVERT: f 782 HIS cc_start: 0.7731 (m90) cc_final: 0.7453 (m-70) REVERT: A 318 LEU cc_start: 0.9294 (mt) cc_final: 0.9091 (tp) REVERT: A 347 ASP cc_start: 0.8340 (p0) cc_final: 0.8133 (p0) REVERT: A 430 MET cc_start: 0.8797 (mpp) cc_final: 0.8461 (mpp) REVERT: B 184 TYR cc_start: 0.8928 (m-10) cc_final: 0.8600 (m-80) REVERT: B 270 LEU cc_start: 0.9751 (tp) cc_final: 0.9506 (tt) REVERT: C 37 ASP cc_start: 0.9611 (t0) cc_final: 0.9383 (t0) REVERT: D 294 ASN cc_start: 0.8255 (m-40) cc_final: 0.7903 (t0) REVERT: D 352 MET cc_start: 0.8731 (ttt) cc_final: 0.8458 (tmm) REVERT: E 1 MET cc_start: 0.3577 (pmt) cc_final: 0.2177 (tmm) REVERT: E 102 MET cc_start: 0.9153 (ttt) cc_final: 0.8915 (mmm) REVERT: E 277 MET cc_start: 0.9415 (mmt) cc_final: 0.9026 (mpp) REVERT: E 295 LEU cc_start: 0.8879 (mt) cc_final: 0.8659 (mm) REVERT: G 113 MET cc_start: 0.9213 (mmp) cc_final: 0.8914 (mmm) REVERT: G 155 ASP cc_start: 0.8714 (m-30) cc_final: 0.8350 (m-30) REVERT: G 159 TYR cc_start: 0.8547 (t80) cc_final: 0.7601 (t80) REVERT: I 6 ASP cc_start: 0.8061 (m-30) cc_final: 0.7212 (m-30) REVERT: I 151 ASP cc_start: 0.8790 (m-30) cc_final: 0.8401 (m-30) REVERT: I 212 GLU cc_start: 0.8005 (tm-30) cc_final: 0.7780 (tm-30) REVERT: L 100 ASP cc_start: 0.8946 (t0) cc_final: 0.8700 (t0) REVERT: N 33 LYS cc_start: 0.9308 (mmmt) cc_final: 0.9105 (mttt) REVERT: N 147 MET cc_start: 0.8936 (mtt) cc_final: 0.8654 (mtp) REVERT: O 153 ASN cc_start: 0.9312 (t0) cc_final: 0.9081 (m-40) REVERT: P 146 MET cc_start: 0.8849 (mtm) cc_final: 0.8598 (mtm) REVERT: Q 49 GLU cc_start: 0.8499 (mm-30) cc_final: 0.8298 (mm-30) REVERT: T 5 MET cc_start: 0.8966 (mmt) cc_final: 0.8718 (mmp) REVERT: T 127 MET cc_start: 0.9144 (ttp) cc_final: 0.8875 (ttm) REVERT: T 167 ASP cc_start: 0.9030 (t70) cc_final: 0.8743 (t0) REVERT: g 80 MET cc_start: 0.8783 (mmm) cc_final: 0.8518 (mmm) REVERT: g 144 ASP cc_start: 0.8763 (t0) cc_final: 0.7862 (t0) REVERT: g 147 GLN cc_start: 0.8905 (mm-40) cc_final: 0.8703 (tt0) REVERT: h 74 LEU cc_start: 0.9584 (tt) cc_final: 0.9359 (tt) REVERT: h 79 MET cc_start: 0.8678 (ptp) cc_final: 0.7087 (tpt) REVERT: i 3 ARG cc_start: 0.5657 (ttp-170) cc_final: 0.5169 (tmt170) REVERT: i 151 ASP cc_start: 0.9076 (m-30) cc_final: 0.8771 (m-30) REVERT: i 174 MET cc_start: 0.9207 (ttm) cc_final: 0.8661 (ttm) REVERT: j 71 MET cc_start: 0.8925 (tpp) cc_final: 0.8591 (tpp) REVERT: j 159 ASN cc_start: 0.7814 (t0) cc_final: 0.7541 (m-40) REVERT: k 59 MET cc_start: 0.8706 (ttt) cc_final: 0.8330 (ttp) REVERT: k 78 MET cc_start: 0.9135 (ptp) cc_final: 0.8804 (ppp) REVERT: k 84 ASP cc_start: 0.8979 (m-30) cc_final: 0.8706 (p0) REVERT: k 228 MET cc_start: 0.6168 (mpp) cc_final: 0.5965 (mpp) REVERT: l 26 MET cc_start: 0.8107 (mmt) cc_final: 0.7838 (mmt) REVERT: l 41 LYS cc_start: 0.8816 (mtmm) cc_final: 0.8223 (mttp) REVERT: l 180 MET cc_start: 0.8817 (mmm) cc_final: 0.8166 (tpp) REVERT: n 32 ASP cc_start: 0.8437 (m-30) cc_final: 0.8132 (p0) REVERT: n 90 TYR cc_start: 0.9222 (m-80) cc_final: 0.8949 (m-80) REVERT: n 120 MET cc_start: 0.8968 (ttp) cc_final: 0.8665 (ttt) REVERT: q 68 LYS cc_start: 0.9655 (tptm) cc_final: 0.9361 (tptp) REVERT: q 69 MET cc_start: 0.9165 (mmm) cc_final: 0.8085 (mmm) REVERT: r 67 GLU cc_start: 0.9309 (tt0) cc_final: 0.8994 (tp30) REVERT: r 81 LYS cc_start: 0.9759 (tptt) cc_final: 0.9430 (tppp) REVERT: t 5 MET cc_start: 0.8963 (mmt) cc_final: 0.8660 (mmp) REVERT: t 43 MET cc_start: 0.8943 (ttp) cc_final: 0.8680 (ttm) REVERT: t 64 LYS cc_start: 0.9707 (tttt) cc_final: 0.9426 (ttmm) outliers start: 76 outliers final: 20 residues processed: 1628 average time/residue: 1.0726 time to fit residues: 2920.8985 Evaluate side-chains 860 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 838 time to evaluate : 9.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 47 VAL Chi-restraints excluded: chain U residue 179 TYR Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain Y residue 81 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 217 THR Chi-restraints excluded: chain a residue 145 LEU Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 387 LYS Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 196 LEU Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain F residue 416 THR Chi-restraints excluded: chain K residue 139 VAL Chi-restraints excluded: chain k residue 139 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1125 optimal weight: 20.0000 chunk 1010 optimal weight: 5.9990 chunk 560 optimal weight: 20.0000 chunk 345 optimal weight: 10.0000 chunk 681 optimal weight: 6.9990 chunk 539 optimal weight: 4.9990 chunk 1044 optimal weight: 8.9990 chunk 404 optimal weight: 6.9990 chunk 635 optimal weight: 0.9980 chunk 777 optimal weight: 3.9990 chunk 1210 optimal weight: 8.9990 overall best weight: 4.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 18 GLN ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 89 ASN U 107 HIS ** U 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 596 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 647 HIS U 768 GLN V 62 HIS V 198 GLN V 214 HIS ** V 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 257 ASN V 319 HIS ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 453 HIS V 477 HIS W 170 GLN W 203 GLN W 236 HIS W 264 GLN W 362 ASN W 454 ASN ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 105 GLN X 170 GLN X 329 ASN X 375 HIS Y 48 ASN Y 49 ASN Y 77 ASN Y 136 HIS ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 251 HIS Y 302 HIS Y 344 HIS ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 9 GLN a 86 GLN a 124 ASN a 227 ASN a 249 GLN a 370 GLN b 30 GLN ** b 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 GLN c 130 GLN c 197 ASN c 254 ASN ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 274 ASN c 298 GLN d 15 ASN d 46 GLN ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 63 HIS f 43 GLN f 112 ASN f 118 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 327 ASN ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 396 ASN f 531 ASN f 565 ASN f 619 HIS f 715 HIS f 737 ASN f 757 ASN f 782 HIS f 808 ASN ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 94 GLN A 296 GLN A 353 HIS B 55 HIS B 195 GLN B 207 HIS ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 368 HIS B 425 ASN C 36 ASN C 69 GLN C 90 HIS C 205 HIS C 279 GLN D 222 HIS D 390 ASN D 414 HIS E 121 ASN E 194 ASN E 300 HIS E 339 ASN ** F 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 83 ASN F 218 GLN ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 325 GLN F 369 HIS ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 224 ASN ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN J 116 GLN ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 205 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 152 ASN L 166 GLN M 97 ASN M 221 ASN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 172 ASN S 108 ASN T 81 HIS T 89 HIS ** g 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 123 GLN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 116 GLN ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 205 ASN k 23 GLN k 99 HIS ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 225 ASN l 152 ASN m 97 ASN m 221 ASN n 187 GLN o 172 ASN r 62 GLN t 81 HIS t 89 HIS Total number of N/Q/H flips: 109 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.2578 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 107024 Z= 0.270 Angle : 0.767 12.483 144733 Z= 0.404 Chirality : 0.045 0.248 16452 Planarity : 0.006 0.109 18718 Dihedral : 7.528 105.602 14900 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 13.89 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.89 % Favored : 90.79 % Rotamer: Outliers : 1.92 % Allowed : 9.38 % Favored : 88.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.12 % Twisted Proline : 1.70 % Twisted General : 0.28 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.08 (0.06), residues: 13386 helix: -1.54 (0.06), residues: 5953 sheet: -1.02 (0.12), residues: 1839 loop : -2.91 (0.07), residues: 5594 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP m 215 HIS 0.015 0.001 HIS E 271 PHE 0.021 0.002 PHE K 162 TYR 0.036 0.002 TYR U 813 ARG 0.008 0.001 ARG a 289 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1106 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 891 time to evaluate : 9.714 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: U 137 MET cc_start: 0.9331 (tpp) cc_final: 0.9079 (tpp) REVERT: U 188 MET cc_start: 0.9014 (tpp) cc_final: 0.8758 (tpp) REVERT: U 244 MET cc_start: 0.9093 (mtp) cc_final: 0.8545 (ttt) REVERT: U 351 MET cc_start: 0.8796 (tpt) cc_final: 0.8590 (tpt) REVERT: U 520 MET cc_start: 0.9428 (mmm) cc_final: 0.9147 (tpp) REVERT: V 176 MET cc_start: 0.8852 (mmp) cc_final: 0.8598 (mmm) REVERT: V 201 ARG cc_start: 0.9095 (mtt180) cc_final: 0.8683 (ttt90) REVERT: V 309 MET cc_start: 0.9246 (tpp) cc_final: 0.9015 (tpp) REVERT: V 494 MET cc_start: 0.8774 (tpp) cc_final: 0.8517 (tpp) REVERT: W 378 MET cc_start: 0.9397 (ttp) cc_final: 0.9057 (ptp) REVERT: Z 78 MET cc_start: 0.9125 (tpp) cc_final: 0.8728 (tpp) REVERT: Z 81 MET cc_start: 0.8493 (mtt) cc_final: 0.7708 (mtt) REVERT: Z 121 LEU cc_start: 0.9497 (OUTLIER) cc_final: 0.9185 (tp) REVERT: Z 190 ARG cc_start: 0.9565 (mmm-85) cc_final: 0.9290 (mmt90) REVERT: Z 228 TYR cc_start: 0.8424 (p90) cc_final: 0.7929 (p90) REVERT: a 218 MET cc_start: 0.8050 (mtt) cc_final: 0.7774 (ptp) REVERT: a 280 MET cc_start: 0.8929 (mpp) cc_final: 0.8511 (mpp) REVERT: b 16 MET cc_start: 0.9108 (mmm) cc_final: 0.8873 (mpp) REVERT: b 57 ASP cc_start: 0.8947 (t0) cc_final: 0.8619 (t70) REVERT: c 57 MET cc_start: 0.8986 (ttp) cc_final: 0.8498 (ttp) REVERT: c 71 ASP cc_start: 0.9270 (t0) cc_final: 0.8860 (m-30) REVERT: c 95 MET cc_start: 0.9550 (tpt) cc_final: 0.9095 (tpt) REVERT: c 167 MET cc_start: 0.8275 (mtp) cc_final: 0.8059 (ttp) REVERT: c 303 MET cc_start: 0.9195 (mtm) cc_final: 0.8977 (ptm) REVERT: d 144 MET cc_start: 0.8972 (mmp) cc_final: 0.8635 (mtm) REVERT: f 75 LEU cc_start: 0.4997 (OUTLIER) cc_final: 0.2990 (tt) REVERT: f 77 GLU cc_start: 0.7427 (pp20) cc_final: 0.7168 (pm20) REVERT: f 133 MET cc_start: 0.7879 (tmm) cc_final: 0.7661 (tmm) REVERT: f 140 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8840 (tt) REVERT: f 326 LEU cc_start: 0.9603 (OUTLIER) cc_final: 0.9386 (pp) REVERT: f 477 MET cc_start: 0.6889 (mmm) cc_final: 0.6538 (mmm) REVERT: f 557 TRP cc_start: 0.8756 (m-10) cc_final: 0.8214 (m100) REVERT: f 662 MET cc_start: 0.8855 (mpp) cc_final: 0.8361 (mpp) REVERT: f 714 SER cc_start: 0.9465 (m) cc_final: 0.9100 (t) REVERT: f 751 TYR cc_start: 0.5961 (m-10) cc_final: 0.5502 (m-80) REVERT: A 138 MET cc_start: 0.8390 (ttp) cc_final: 0.7829 (ptm) REVERT: A 256 MET cc_start: 0.8731 (mmp) cc_final: 0.8316 (mmp) REVERT: A 430 MET cc_start: 0.9037 (mpp) cc_final: 0.8712 (mpp) REVERT: B 74 MET cc_start: 0.9235 (mmm) cc_final: 0.8927 (tpt) REVERT: B 107 MET cc_start: 0.9073 (mtp) cc_final: 0.8846 (mmm) REVERT: B 174 MET cc_start: 0.8032 (mtp) cc_final: 0.7668 (mtp) REVERT: C 37 ASP cc_start: 0.9679 (t0) cc_final: 0.9461 (t0) REVERT: C 399 MET cc_start: 0.8412 (ppp) cc_final: 0.8200 (ppp) REVERT: E 1 MET cc_start: 0.4653 (pmt) cc_final: 0.3817 (tmm) REVERT: E 102 MET cc_start: 0.9346 (ttt) cc_final: 0.9036 (mmm) REVERT: E 122 MET cc_start: 0.6772 (mmm) cc_final: 0.4782 (tmm) REVERT: E 232 MET cc_start: 0.5477 (tmm) cc_final: 0.4732 (tmm) REVERT: E 235 ILE cc_start: 0.9239 (tp) cc_final: 0.8880 (tp) REVERT: E 258 MET cc_start: 0.9154 (mmm) cc_final: 0.8882 (mmm) REVERT: I 6 ASP cc_start: 0.7674 (m-30) cc_final: 0.7426 (m-30) REVERT: I 72 MET cc_start: 0.8041 (mtp) cc_final: 0.7614 (mtp) REVERT: K 118 ASN cc_start: 0.9281 (m-40) cc_final: 0.8705 (m110) REVERT: K 206 MET cc_start: 0.8420 (ptp) cc_final: 0.8123 (mtm) REVERT: L 100 ASP cc_start: 0.8912 (t0) cc_final: 0.8707 (t0) REVERT: M 27 MET cc_start: 0.8918 (mmm) cc_final: 0.8585 (mmt) REVERT: N 33 LYS cc_start: 0.9313 (mmmt) cc_final: 0.9073 (mttt) REVERT: N 147 MET cc_start: 0.9063 (mtt) cc_final: 0.8835 (mtp) REVERT: P 146 MET cc_start: 0.9008 (mtm) cc_final: 0.8652 (mtm) REVERT: S 83 MET cc_start: 0.8706 (mtp) cc_final: 0.8393 (mtp) REVERT: S 115 GLU cc_start: 0.8258 (pm20) cc_final: 0.8006 (pm20) REVERT: T 5 MET cc_start: 0.9052 (mmt) cc_final: 0.8769 (mmp) REVERT: T 167 ASP cc_start: 0.9119 (t70) cc_final: 0.8782 (t0) REVERT: g 73 THR cc_start: 0.9385 (OUTLIER) cc_final: 0.9131 (t) REVERT: g 144 ASP cc_start: 0.8618 (t0) cc_final: 0.7704 (t0) REVERT: g 147 GLN cc_start: 0.8947 (mm-40) cc_final: 0.8602 (tt0) REVERT: h 69 THR cc_start: 0.9335 (OUTLIER) cc_final: 0.8981 (p) REVERT: h 79 MET cc_start: 0.8710 (ptp) cc_final: 0.7286 (tpt) REVERT: h 112 GLN cc_start: 0.9006 (mm-40) cc_final: 0.8802 (mt0) REVERT: i 3 ARG cc_start: 0.5676 (ttp-170) cc_final: 0.5160 (tmt170) REVERT: i 25 MET cc_start: 0.9246 (mtt) cc_final: 0.8871 (mmt) REVERT: i 82 ASP cc_start: 0.9098 (t0) cc_final: 0.8854 (t0) REVERT: i 174 MET cc_start: 0.8957 (ttm) cc_final: 0.8684 (ttm) REVERT: j 71 MET cc_start: 0.8662 (tpp) cc_final: 0.8362 (tpp) REVERT: k 84 ASP cc_start: 0.9111 (m-30) cc_final: 0.8829 (m-30) REVERT: m 150 MET cc_start: 0.8643 (tpp) cc_final: 0.8193 (tpp) REVERT: n 119 MET cc_start: 0.8884 (OUTLIER) cc_final: 0.8683 (ptm) REVERT: n 164 MET cc_start: 0.8669 (mtm) cc_final: 0.8434 (ttm) REVERT: p 106 GLU cc_start: 0.8606 (mp0) cc_final: 0.8319 (mp0) REVERT: p 158 MET cc_start: 0.8312 (mtp) cc_final: 0.7988 (mtp) REVERT: q 69 MET cc_start: 0.9250 (mmm) cc_final: 0.8946 (tpp) REVERT: r 67 GLU cc_start: 0.9323 (tt0) cc_final: 0.8971 (tp30) REVERT: r 81 LYS cc_start: 0.9674 (tptt) cc_final: 0.9409 (tppp) REVERT: s 158 MET cc_start: 0.8745 (mtp) cc_final: 0.8515 (mmm) REVERT: t 5 MET cc_start: 0.8942 (mmt) cc_final: 0.8571 (mmp) REVERT: t 50 MET cc_start: 0.8598 (ptt) cc_final: 0.8223 (ptt) REVERT: t 103 MET cc_start: 0.9404 (mmm) cc_final: 0.9161 (mmm) outliers start: 215 outliers final: 93 residues processed: 1067 average time/residue: 0.9279 time to fit residues: 1708.6303 Evaluate side-chains 839 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 739 time to evaluate : 9.832 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 179 TYR Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 230 MET Chi-restraints excluded: chain W residue 387 ASP Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 254 MET Chi-restraints excluded: chain X residue 395 LYS Chi-restraints excluded: chain Y residue 260 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 121 LEU Chi-restraints excluded: chain Z residue 131 LEU Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 258 VAL Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 92 VAL Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain f residue 75 LEU Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 326 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 649 HIS Chi-restraints excluded: chain f residue 674 THR Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 762 VAL Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain A residue 49 GLU Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 55 HIS Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 154 HIS Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 223 ILE Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 351 LYS Chi-restraints excluded: chain E residue 104 THR Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 187 VAL Chi-restraints excluded: chain E residue 196 LEU Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain E residue 296 ASP Chi-restraints excluded: chain E residue 298 LYS Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 326 VAL Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain F residue 416 THR Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 236 ASP Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain K residue 119 LEU Chi-restraints excluded: chain K residue 121 LEU Chi-restraints excluded: chain K residue 139 VAL Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 155 ASN Chi-restraints excluded: chain i residue 199 LYS Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 225 ASN Chi-restraints excluded: chain l residue 140 MET Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 119 MET Chi-restraints excluded: chain o residue 22 GLU Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 672 optimal weight: 5.9990 chunk 375 optimal weight: 0.4980 chunk 1007 optimal weight: 6.9990 chunk 824 optimal weight: 1.9990 chunk 333 optimal weight: 20.0000 chunk 1212 optimal weight: 0.9980 chunk 1310 optimal weight: 20.0000 chunk 1080 optimal weight: 4.9990 chunk 1202 optimal weight: 9.9990 chunk 413 optimal weight: 20.0000 chunk 972 optimal weight: 6.9990 overall best weight: 2.8986 ------------------------------------------------------------------------------- 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 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 596 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 734 GLN ** V 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 487 HIS W 444 HIS ** X 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 96 HIS Z 109 ASN ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 30 GLN ** b 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 650 GLN ** f 757 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 120 HIS ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 270 GLN D 110 ASN ** F 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 325 GLN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 71 ASN P 93 ASN g 75 ASN h 102 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN j 154 HIS k 152 GLN k 155 HIS k 164 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8471 moved from start: 0.3095 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 107024 Z= 0.199 Angle : 0.690 13.498 144733 Z= 0.359 Chirality : 0.044 0.235 16452 Planarity : 0.005 0.108 18718 Dihedral : 7.088 107.359 14883 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 12.89 Ramachandran Plot: Outliers : 0.23 % Allowed : 8.90 % Favored : 90.86 % Rotamer: Outliers : 2.29 % Allowed : 10.56 % Favored : 87.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.49 % Twisted General : 0.18 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.08 (0.07), residues: 13386 helix: -0.42 (0.07), residues: 5934 sheet: -0.72 (0.12), residues: 1881 loop : -2.69 (0.08), residues: 5571 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP Y 174 HIS 0.013 0.001 HIS C 90 PHE 0.037 0.001 PHE V 130 TYR 0.038 0.001 TYR W 174 ARG 0.012 0.000 ARG Z 114 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1041 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 784 time to evaluate : 9.537 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: U 137 MET cc_start: 0.9351 (tpp) cc_final: 0.9055 (tpp) REVERT: U 176 MET cc_start: 0.8107 (ptt) cc_final: 0.7746 (ptt) REVERT: U 188 MET cc_start: 0.8998 (tpp) cc_final: 0.8754 (tpp) REVERT: U 239 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.7670 (pp20) REVERT: U 351 MET cc_start: 0.8858 (tpt) cc_final: 0.8621 (tpt) REVERT: U 520 MET cc_start: 0.9399 (mmm) cc_final: 0.9104 (tpp) REVERT: U 695 MET cc_start: 0.9233 (mtp) cc_final: 0.8669 (ttm) REVERT: V 139 MET cc_start: 0.9106 (ttm) cc_final: 0.8554 (ptp) REVERT: V 176 MET cc_start: 0.8854 (mmp) cc_final: 0.8573 (mmm) REVERT: V 309 MET cc_start: 0.9269 (tpp) cc_final: 0.8942 (tpp) REVERT: V 494 MET cc_start: 0.8839 (tpp) cc_final: 0.8564 (tpp) REVERT: W 1 MET cc_start: 0.7807 (tpp) cc_final: 0.7450 (ttt) REVERT: W 28 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.9171 (mt) REVERT: W 312 MET cc_start: 0.4487 (tpp) cc_final: 0.4219 (tpp) REVERT: X 99 MET cc_start: 0.7419 (OUTLIER) cc_final: 0.6938 (ptt) REVERT: X 160 MET cc_start: 0.7896 (tmm) cc_final: 0.7205 (tmm) REVERT: X 260 MET cc_start: 0.9078 (tpp) cc_final: 0.8676 (mpp) REVERT: Z 78 MET cc_start: 0.9235 (tpp) cc_final: 0.8810 (tpp) REVERT: Z 81 MET cc_start: 0.8478 (mtt) cc_final: 0.7742 (mtt) REVERT: Z 121 LEU cc_start: 0.9452 (OUTLIER) cc_final: 0.9221 (tp) REVERT: Z 190 ARG cc_start: 0.9578 (mmm-85) cc_final: 0.9322 (mmt90) REVERT: Z 228 TYR cc_start: 0.8465 (p90) cc_final: 0.7901 (p90) REVERT: a 218 MET cc_start: 0.8028 (mtt) cc_final: 0.7752 (ptp) REVERT: b 16 MET cc_start: 0.9104 (mmm) cc_final: 0.8765 (mmm) REVERT: b 57 ASP cc_start: 0.8955 (t0) cc_final: 0.8622 (t70) REVERT: b 70 ARG cc_start: 0.9359 (ptp-110) cc_final: 0.9138 (ptp90) REVERT: c 57 MET cc_start: 0.9013 (ttp) cc_final: 0.8630 (ttp) REVERT: c 71 ASP cc_start: 0.9310 (t0) cc_final: 0.8847 (m-30) REVERT: c 95 MET cc_start: 0.9486 (tpt) cc_final: 0.9010 (tpt) REVERT: c 167 MET cc_start: 0.8326 (mtp) cc_final: 0.8056 (ttp) REVERT: c 248 MET cc_start: 0.8815 (mmp) cc_final: 0.8542 (mmm) REVERT: c 303 MET cc_start: 0.9159 (mtm) cc_final: 0.8783 (ptm) REVERT: d 144 MET cc_start: 0.8944 (mmp) cc_final: 0.8706 (mtt) REVERT: f 58 MET cc_start: 0.8633 (tmm) cc_final: 0.8420 (ppp) REVERT: f 133 MET cc_start: 0.7895 (tmm) cc_final: 0.7628 (tmm) REVERT: f 140 LEU cc_start: 0.9111 (OUTLIER) cc_final: 0.8869 (tt) REVERT: f 326 LEU cc_start: 0.9603 (OUTLIER) cc_final: 0.9393 (pp) REVERT: f 416 MET cc_start: 0.8729 (ttt) cc_final: 0.8300 (tmm) REVERT: f 477 MET cc_start: 0.6884 (mmm) cc_final: 0.6557 (mmm) REVERT: f 557 TRP cc_start: 0.8716 (m-10) cc_final: 0.8141 (m100) REVERT: f 712 LYS cc_start: 0.9353 (mmmt) cc_final: 0.9006 (mppt) REVERT: f 714 SER cc_start: 0.9426 (m) cc_final: 0.9166 (t) REVERT: f 744 MET cc_start: 0.8642 (ppp) cc_final: 0.8219 (ppp) REVERT: f 751 TYR cc_start: 0.6464 (m-10) cc_final: 0.6003 (m-10) REVERT: f 757 ASN cc_start: 0.6249 (OUTLIER) cc_final: 0.6006 (m-40) REVERT: f 829 MET cc_start: 0.8879 (tpp) cc_final: 0.8532 (tpp) REVERT: A 138 MET cc_start: 0.8413 (ttp) cc_final: 0.7915 (ptm) REVERT: A 256 MET cc_start: 0.8808 (mmp) cc_final: 0.8489 (mmp) REVERT: A 430 MET cc_start: 0.9025 (mpp) cc_final: 0.8732 (mpp) REVERT: B 74 MET cc_start: 0.9287 (mmm) cc_final: 0.8960 (tpt) REVERT: E 1 MET cc_start: 0.5499 (pmt) cc_final: 0.4915 (tmm) REVERT: E 102 MET cc_start: 0.9344 (ttt) cc_final: 0.9077 (mmm) REVERT: E 108 MET cc_start: 0.8651 (mmp) cc_final: 0.8424 (mmp) REVERT: E 122 MET cc_start: 0.6802 (mmm) cc_final: 0.6402 (mpp) REVERT: E 295 LEU cc_start: 0.9346 (mt) cc_final: 0.8923 (mt) REVERT: F 248 PHE cc_start: 0.8615 (t80) cc_final: 0.8406 (t80) REVERT: F 422 GLU cc_start: 0.8908 (tp30) cc_final: 0.8574 (tp30) REVERT: K 118 ASN cc_start: 0.9286 (m-40) cc_final: 0.8683 (m110) REVERT: L 26 MET cc_start: 0.7546 (mmt) cc_final: 0.7258 (mmt) REVERT: M 27 MET cc_start: 0.8974 (mmm) cc_final: 0.8687 (mmt) REVERT: N 33 LYS cc_start: 0.9289 (mmmt) cc_final: 0.9055 (mttt) REVERT: N 147 MET cc_start: 0.9051 (mtt) cc_final: 0.8826 (mtp) REVERT: Q 38 MET cc_start: 0.9241 (tpp) cc_final: 0.8873 (mmm) REVERT: S 83 MET cc_start: 0.8629 (mtp) cc_final: 0.8357 (mtp) REVERT: T 5 MET cc_start: 0.9101 (mmt) cc_final: 0.8764 (mmp) REVERT: T 167 ASP cc_start: 0.9132 (t70) cc_final: 0.8798 (t0) REVERT: g 73 THR cc_start: 0.9334 (OUTLIER) cc_final: 0.9102 (t) REVERT: g 144 ASP cc_start: 0.8647 (t0) cc_final: 0.8316 (t0) REVERT: h 69 THR cc_start: 0.9356 (OUTLIER) cc_final: 0.8983 (p) REVERT: h 79 MET cc_start: 0.8577 (ptp) cc_final: 0.7279 (tpt) REVERT: h 118 MET cc_start: 0.9433 (ttm) cc_final: 0.9178 (ttm) REVERT: i 3 ARG cc_start: 0.5686 (ttp-170) cc_final: 0.5111 (tmt170) REVERT: i 25 MET cc_start: 0.9229 (mtt) cc_final: 0.8888 (mmt) REVERT: i 82 ASP cc_start: 0.9062 (t0) cc_final: 0.8777 (t0) REVERT: i 174 MET cc_start: 0.8973 (ttm) cc_final: 0.8726 (ttm) REVERT: i 202 ASP cc_start: 0.8672 (m-30) cc_final: 0.7951 (p0) REVERT: j 71 MET cc_start: 0.8624 (tpp) cc_final: 0.8396 (tpp) REVERT: j 159 ASN cc_start: 0.7220 (m110) cc_final: 0.6774 (t0) REVERT: k 84 ASP cc_start: 0.9150 (m-30) cc_final: 0.8915 (m-30) REVERT: k 189 MET cc_start: 0.8791 (mmm) cc_final: 0.8588 (mmm) REVERT: m 150 MET cc_start: 0.8466 (tpp) cc_final: 0.8257 (tpp) REVERT: o 64 GLU cc_start: 0.8871 (tm-30) cc_final: 0.8630 (tm-30) REVERT: p 106 GLU cc_start: 0.8693 (mp0) cc_final: 0.8253 (mp0) REVERT: q 69 MET cc_start: 0.9203 (mmm) cc_final: 0.9002 (tpp) REVERT: r 67 GLU cc_start: 0.9321 (tt0) cc_final: 0.8865 (tp30) REVERT: r 81 LYS cc_start: 0.9687 (tptt) cc_final: 0.9408 (tppp) REVERT: t 5 MET cc_start: 0.8951 (mmt) cc_final: 0.8524 (mmp) REVERT: t 96 MET cc_start: 0.9367 (mmm) cc_final: 0.8700 (mmm) outliers start: 257 outliers final: 112 residues processed: 989 average time/residue: 0.9161 time to fit residues: 1574.1761 Evaluate side-chains 836 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 715 time to evaluate : 9.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 179 TYR Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 134 PHE Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 387 ASP Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 17 LEU Chi-restraints excluded: chain Z residue 121 LEU Chi-restraints excluded: chain Z residue 131 LEU Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 258 VAL Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain b residue 164 ASP Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 59 GLU Chi-restraints excluded: chain e residue 67 MET Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 289 VAL Chi-restraints excluded: chain f residue 326 LEU Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 473 ASN Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 674 THR Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain A residue 49 GLU Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 116 LYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 154 HIS Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 205 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 237 MET Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 110 ASN Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 104 THR Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 326 VAL Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 236 ASP Chi-restraints excluded: chain H residue 8 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain J residue 7 ILE Chi-restraints excluded: chain J residue 121 SER Chi-restraints excluded: chain K residue 121 LEU Chi-restraints excluded: chain K residue 139 VAL Chi-restraints excluded: chain L residue 92 CYS Chi-restraints excluded: chain L residue 185 ASN Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain O residue 63 LEU Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 155 ASN Chi-restraints excluded: chain i residue 199 LYS Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 229 PHE Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain p residue 34 MET Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1198 optimal weight: 0.0870 chunk 911 optimal weight: 5.9990 chunk 629 optimal weight: 3.9990 chunk 134 optimal weight: 5.9990 chunk 578 optimal weight: 7.9990 chunk 814 optimal weight: 8.9990 chunk 1217 optimal weight: 8.9990 chunk 1288 optimal weight: 9.9990 chunk 635 optimal weight: 5.9990 chunk 1153 optimal weight: 6.9990 chunk 347 optimal weight: 6.9990 overall best weight: 4.4166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 149 GLN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 412 HIS U 464 GLN ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 596 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 362 ASN X 292 GLN X 296 ASN ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 109 ASN ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 287 ASN a 332 HIS b 30 GLN b 79 GLN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 241 ASN ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 269 GLN d 47 GLN ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 301 HIS ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 611 GLN f 757 ASN ** f 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 55 HIS ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 HIS ** C 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 64 HIS ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 112 GLN ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 114 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 95 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 178 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8505 moved from start: 0.3573 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 107024 Z= 0.248 Angle : 0.689 12.890 144733 Z= 0.358 Chirality : 0.044 0.321 16452 Planarity : 0.005 0.099 18718 Dihedral : 6.861 108.684 14877 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 14.02 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.14 % Favored : 90.63 % Rotamer: Outliers : 2.50 % Allowed : 11.49 % Favored : 86.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.27 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.07), residues: 13386 helix: 0.16 (0.07), residues: 5954 sheet: -0.64 (0.12), residues: 1896 loop : -2.53 (0.08), residues: 5536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP Y 174 HIS 0.012 0.001 HIS f 876 PHE 0.037 0.002 PHE V 130 TYR 0.038 0.001 TYR W 174 ARG 0.006 0.000 ARG W 123 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1014 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 280 poor density : 734 time to evaluate : 9.524 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 137 MET cc_start: 0.9334 (tpp) cc_final: 0.9082 (tpp) REVERT: U 188 MET cc_start: 0.8984 (tpp) cc_final: 0.8784 (tpp) REVERT: U 239 GLU cc_start: 0.8470 (OUTLIER) cc_final: 0.7826 (pp20) REVERT: U 351 MET cc_start: 0.8909 (tpt) cc_final: 0.8683 (tpt) REVERT: U 520 MET cc_start: 0.9400 (mmm) cc_final: 0.9081 (tpp) REVERT: U 654 MET cc_start: 0.8988 (mmm) cc_final: 0.8596 (mmm) REVERT: U 695 MET cc_start: 0.9217 (mtp) cc_final: 0.8704 (ttm) REVERT: V 176 MET cc_start: 0.8932 (mmp) cc_final: 0.8661 (mmm) REVERT: V 201 ARG cc_start: 0.9101 (mtt180) cc_final: 0.8567 (ttp80) REVERT: V 274 SER cc_start: 0.8499 (m) cc_final: 0.8262 (p) REVERT: V 309 MET cc_start: 0.9334 (tpp) cc_final: 0.9110 (tpp) REVERT: V 494 MET cc_start: 0.8888 (tpp) cc_final: 0.8623 (tpp) REVERT: W 1 MET cc_start: 0.7775 (OUTLIER) cc_final: 0.7464 (ttt) REVERT: W 80 TRP cc_start: 0.7724 (t-100) cc_final: 0.7433 (t-100) REVERT: X 99 MET cc_start: 0.7335 (OUTLIER) cc_final: 0.6993 (ptt) REVERT: X 185 LYS cc_start: 0.9325 (OUTLIER) cc_final: 0.8977 (ttmm) REVERT: Z 78 MET cc_start: 0.9314 (tpp) cc_final: 0.8872 (tpp) REVERT: Z 81 MET cc_start: 0.8476 (mtt) cc_final: 0.7651 (mtt) REVERT: Z 190 ARG cc_start: 0.9586 (mmm-85) cc_final: 0.9336 (mmt90) REVERT: Z 228 TYR cc_start: 0.8439 (p90) cc_final: 0.7853 (p90) REVERT: a 218 MET cc_start: 0.8081 (mtt) cc_final: 0.7812 (ptp) REVERT: b 16 MET cc_start: 0.9110 (mmm) cc_final: 0.8134 (mmm) REVERT: b 57 ASP cc_start: 0.8961 (t0) cc_final: 0.8622 (t70) REVERT: b 70 ARG cc_start: 0.9366 (ptp-110) cc_final: 0.9149 (ptp90) REVERT: b 143 PHE cc_start: 0.7761 (OUTLIER) cc_final: 0.7471 (t80) REVERT: b 145 GLU cc_start: 0.6885 (OUTLIER) cc_final: 0.6507 (pm20) REVERT: c 57 MET cc_start: 0.9041 (ttp) cc_final: 0.8665 (ttp) REVERT: c 71 ASP cc_start: 0.9340 (t0) cc_final: 0.8852 (m-30) REVERT: c 95 MET cc_start: 0.9483 (tpt) cc_final: 0.8994 (tpt) REVERT: c 167 MET cc_start: 0.8349 (mtp) cc_final: 0.8115 (ttp) REVERT: c 248 MET cc_start: 0.8967 (mmp) cc_final: 0.8635 (mmm) REVERT: c 303 MET cc_start: 0.9149 (mtm) cc_final: 0.8704 (ptm) REVERT: e 62 LYS cc_start: 0.9017 (pttm) cc_final: 0.8218 (tppt) REVERT: f 1 MET cc_start: 0.2687 (ttp) cc_final: 0.1871 (tpt) REVERT: f 133 MET cc_start: 0.7947 (tmm) cc_final: 0.7632 (tmm) REVERT: f 140 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8442 (tt) REVERT: f 326 LEU cc_start: 0.9606 (OUTLIER) cc_final: 0.9395 (pp) REVERT: f 485 LEU cc_start: 0.7442 (OUTLIER) cc_final: 0.7124 (mt) REVERT: f 557 TRP cc_start: 0.8799 (m-10) cc_final: 0.8206 (m100) REVERT: f 714 SER cc_start: 0.9513 (m) cc_final: 0.9148 (p) REVERT: f 744 MET cc_start: 0.8593 (ppp) cc_final: 0.8098 (ppp) REVERT: f 829 MET cc_start: 0.8931 (tpp) cc_final: 0.8544 (tpp) REVERT: A 138 MET cc_start: 0.8436 (ttp) cc_final: 0.7921 (ptm) REVERT: A 256 MET cc_start: 0.8714 (mmp) cc_final: 0.8327 (mmp) REVERT: A 430 MET cc_start: 0.9104 (mpp) cc_final: 0.8803 (mpp) REVERT: B 74 MET cc_start: 0.9319 (mmm) cc_final: 0.9008 (tpt) REVERT: C 20 LEU cc_start: 0.6115 (OUTLIER) cc_final: 0.5753 (pp) REVERT: C 399 MET cc_start: 0.8364 (ppp) cc_final: 0.8155 (ppp) REVERT: D 196 ILE cc_start: 0.8797 (OUTLIER) cc_final: 0.8500 (mm) REVERT: E 1 MET cc_start: 0.6065 (pmt) cc_final: 0.5823 (tmm) REVERT: E 102 MET cc_start: 0.9355 (ttt) cc_final: 0.9115 (mmm) REVERT: E 258 MET cc_start: 0.9154 (mmm) cc_final: 0.8748 (mmm) REVERT: F 248 PHE cc_start: 0.8668 (t80) cc_final: 0.8357 (t80) REVERT: F 422 GLU cc_start: 0.8988 (tp30) cc_final: 0.8583 (tp30) REVERT: G 131 MET cc_start: 0.8886 (mmm) cc_final: 0.8153 (mmm) REVERT: K 118 ASN cc_start: 0.9292 (m-40) cc_final: 0.8711 (m110) REVERT: N 32 ASP cc_start: 0.8827 (t0) cc_final: 0.8566 (t0) REVERT: N 33 LYS cc_start: 0.9300 (mmmt) cc_final: 0.9042 (mttt) REVERT: N 147 MET cc_start: 0.9060 (mtt) cc_final: 0.8820 (mtp) REVERT: O 86 MET cc_start: 0.8904 (tmm) cc_final: 0.8650 (tmm) REVERT: Q 38 MET cc_start: 0.9350 (tpp) cc_final: 0.9031 (mmm) REVERT: S 83 MET cc_start: 0.8542 (mtp) cc_final: 0.8292 (mtp) REVERT: T 5 MET cc_start: 0.9104 (mmt) cc_final: 0.8840 (mmp) REVERT: T 167 ASP cc_start: 0.9123 (t70) cc_final: 0.8798 (t0) REVERT: g 73 THR cc_start: 0.9310 (OUTLIER) cc_final: 0.9075 (t) REVERT: h 69 THR cc_start: 0.9382 (OUTLIER) cc_final: 0.9022 (p) REVERT: h 79 MET cc_start: 0.8471 (ptp) cc_final: 0.7406 (tpt) REVERT: h 118 MET cc_start: 0.9443 (ttm) cc_final: 0.9214 (ttm) REVERT: i 3 ARG cc_start: 0.5672 (ttp-170) cc_final: 0.5056 (tmt170) REVERT: i 25 MET cc_start: 0.9252 (mtt) cc_final: 0.8914 (mmt) REVERT: i 82 ASP cc_start: 0.9050 (t0) cc_final: 0.8731 (t0) REVERT: i 174 MET cc_start: 0.8934 (ttm) cc_final: 0.8726 (ttm) REVERT: i 202 ASP cc_start: 0.8654 (m-30) cc_final: 0.7948 (p0) REVERT: j 71 MET cc_start: 0.8588 (tpp) cc_final: 0.8319 (tmm) REVERT: k 84 ASP cc_start: 0.9230 (m-30) cc_final: 0.9028 (m-30) REVERT: n 147 MET cc_start: 0.8422 (mmt) cc_final: 0.8104 (mmt) REVERT: o 64 GLU cc_start: 0.8928 (tm-30) cc_final: 0.8556 (tm-30) REVERT: p 106 GLU cc_start: 0.8792 (mp0) cc_final: 0.8389 (mp0) REVERT: r 67 GLU cc_start: 0.9335 (tt0) cc_final: 0.8847 (tp30) REVERT: r 81 LYS cc_start: 0.9703 (tptt) cc_final: 0.9416 (tppp) REVERT: t 5 MET cc_start: 0.8935 (mmt) cc_final: 0.8620 (mmp) REVERT: t 50 MET cc_start: 0.8526 (ptt) cc_final: 0.8224 (ptt) REVERT: t 96 MET cc_start: 0.9435 (mmm) cc_final: 0.8630 (mmm) outliers start: 280 outliers final: 163 residues processed: 965 average time/residue: 0.8799 time to fit residues: 1485.2080 Evaluate side-chains 863 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 687 time to evaluate : 9.293 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 179 TYR Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain U residue 870 GLU Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 134 PHE Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 164 GLU Chi-restraints excluded: chain V residue 181 TYR Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 46 THR Chi-restraints excluded: chain W residue 230 MET Chi-restraints excluded: chain W residue 387 ASP Chi-restraints excluded: chain W residue 388 GLU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 442 THR Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 185 LYS Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 131 LEU Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 258 VAL Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 92 VAL Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain b residue 143 PHE Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 164 ASP Chi-restraints excluded: chain b residue 185 SER Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain c residue 200 TYR Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 256 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 59 GLU Chi-restraints excluded: chain e residue 67 MET Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 289 VAL Chi-restraints excluded: chain f residue 326 LEU Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 473 ASN Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 615 ILE Chi-restraints excluded: chain f residue 670 MET Chi-restraints excluded: chain f residue 674 THR Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 762 VAL Chi-restraints excluded: chain f residue 803 PHE Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 811 LEU Chi-restraints excluded: chain f residue 870 THR Chi-restraints excluded: chain A residue 49 GLU Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 116 LYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 55 HIS Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 205 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 196 ILE Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 104 THR Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 259 GLU Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 326 VAL Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 338 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 236 ASP Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 168 SER Chi-restraints excluded: chain J residue 7 ILE Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 121 SER Chi-restraints excluded: chain K residue 90 ASP Chi-restraints excluded: chain K residue 121 LEU Chi-restraints excluded: chain K residue 139 VAL Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 92 CYS Chi-restraints excluded: chain L residue 185 ASN Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain O residue 63 LEU Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 29 PHE Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain h residue 181 ASP Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 155 ASN Chi-restraints excluded: chain i residue 199 LYS Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 225 ASN Chi-restraints excluded: chain k residue 229 PHE Chi-restraints excluded: chain l residue 140 MET Chi-restraints excluded: chain m residue 52 LEU Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 14 MET Chi-restraints excluded: chain p residue 34 MET Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 140 LEU Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1073 optimal weight: 6.9990 chunk 731 optimal weight: 5.9990 chunk 18 optimal weight: 20.0000 chunk 959 optimal weight: 10.0000 chunk 531 optimal weight: 0.0870 chunk 1099 optimal weight: 20.0000 chunk 890 optimal weight: 9.9990 chunk 1 optimal weight: 10.0000 chunk 657 optimal weight: 8.9990 chunk 1156 optimal weight: 9.9990 chunk 325 optimal weight: 30.0000 overall best weight: 6.4166 ------------------------------------------------------------------------------- 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 207 ASN ** U 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 749 GLN U 754 HIS ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 228 ASN W 362 ASN W 380 GLN ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 178 ASN ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 243 GLN ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 30 GLN b 48 ASN b 137 ASN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 298 GLN ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 757 ASN ** f 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 815 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 304 ASN A 358 HIS B 193 GLN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 298 ASN ** C 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 110 ASN ** D 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 286 GLN ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 110 HIS ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 75 ASN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 205 ASN k 114 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8547 moved from start: 0.3986 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 107024 Z= 0.312 Angle : 0.718 13.122 144733 Z= 0.372 Chirality : 0.045 0.367 16452 Planarity : 0.005 0.127 18718 Dihedral : 6.863 111.710 14877 Min Nonbonded Distance : 1.695 Molprobity Statistics. All-atom Clashscore : 16.02 Ramachandran Plot: Outliers : 0.23 % Allowed : 9.62 % Favored : 90.15 % Rotamer: Outliers : 2.59 % Allowed : 12.30 % Favored : 85.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.27 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.07), residues: 13386 helix: 0.40 (0.07), residues: 5994 sheet: -0.61 (0.12), residues: 1929 loop : -2.49 (0.08), residues: 5463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP Y 174 HIS 0.031 0.001 HIS B 55 PHE 0.028 0.002 PHE V 134 TYR 0.030 0.001 TYR W 174 ARG 0.009 0.001 ARG Y 192 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 988 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 698 time to evaluate : 9.216 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: U 137 MET cc_start: 0.9327 (tpp) cc_final: 0.9057 (tpp) REVERT: U 239 GLU cc_start: 0.8554 (OUTLIER) cc_final: 0.7938 (pp20) REVERT: U 351 MET cc_start: 0.8919 (tpt) cc_final: 0.8709 (tpt) REVERT: U 520 MET cc_start: 0.9408 (mmm) cc_final: 0.8915 (mmm) REVERT: U 654 MET cc_start: 0.8974 (mmm) cc_final: 0.8528 (mmm) REVERT: U 883 ARG cc_start: 0.9028 (OUTLIER) cc_final: 0.8202 (ttt-90) REVERT: V 176 MET cc_start: 0.8945 (mmp) cc_final: 0.8686 (mmm) REVERT: V 274 SER cc_start: 0.8471 (m) cc_final: 0.8262 (p) REVERT: V 309 MET cc_start: 0.9381 (tpp) cc_final: 0.9150 (tpp) REVERT: V 463 MET cc_start: 0.8020 (pmm) cc_final: 0.7749 (pmm) REVERT: V 494 MET cc_start: 0.8912 (tpp) cc_final: 0.8633 (tpp) REVERT: W 1 MET cc_start: 0.7756 (OUTLIER) cc_final: 0.7464 (ttt) REVERT: X 99 MET cc_start: 0.7459 (OUTLIER) cc_final: 0.6995 (ptt) REVERT: X 185 LYS cc_start: 0.9360 (OUTLIER) cc_final: 0.9006 (ttmm) REVERT: Z 78 MET cc_start: 0.9350 (tpp) cc_final: 0.8940 (tpp) REVERT: Z 81 MET cc_start: 0.8504 (mtt) cc_final: 0.7696 (mtt) REVERT: Z 190 ARG cc_start: 0.9586 (mmm-85) cc_final: 0.9311 (mmt90) REVERT: Z 228 TYR cc_start: 0.8424 (p90) cc_final: 0.7825 (p90) REVERT: Z 261 TYR cc_start: 0.8352 (OUTLIER) cc_final: 0.7555 (m-10) REVERT: a 280 MET cc_start: 0.8950 (mpp) cc_final: 0.8686 (mpp) REVERT: b 16 MET cc_start: 0.9110 (mmm) cc_final: 0.7479 (mmp) REVERT: b 18 ASN cc_start: 0.6610 (OUTLIER) cc_final: 0.6081 (p0) REVERT: b 57 ASP cc_start: 0.8885 (t0) cc_final: 0.8550 (t70) REVERT: b 70 ARG cc_start: 0.9371 (ptp-110) cc_final: 0.9150 (ptp90) REVERT: b 107 MET cc_start: 0.8160 (mpp) cc_final: 0.7935 (mpp) REVERT: b 143 PHE cc_start: 0.7766 (OUTLIER) cc_final: 0.7489 (t80) REVERT: b 145 GLU cc_start: 0.6883 (OUTLIER) cc_final: 0.6480 (pm20) REVERT: c 57 MET cc_start: 0.9061 (ttp) cc_final: 0.8487 (ttp) REVERT: c 71 ASP cc_start: 0.9375 (t0) cc_final: 0.8865 (m-30) REVERT: c 95 MET cc_start: 0.9507 (tpt) cc_final: 0.9025 (tpt) REVERT: c 248 MET cc_start: 0.9081 (mmp) cc_final: 0.8688 (mmm) REVERT: c 303 MET cc_start: 0.9137 (mtm) cc_final: 0.8607 (ptm) REVERT: f 1 MET cc_start: 0.3019 (ttp) cc_final: 0.1997 (tpt) REVERT: f 26 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7818 (pm20) REVERT: f 59 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8882 (mm) REVERT: f 89 MET cc_start: 0.8031 (tpp) cc_final: 0.7751 (mmm) REVERT: f 133 MET cc_start: 0.8047 (tmm) cc_final: 0.7847 (tmm) REVERT: f 326 LEU cc_start: 0.9603 (OUTLIER) cc_final: 0.9398 (pp) REVERT: f 340 MET cc_start: 0.8452 (mmm) cc_final: 0.8245 (mmp) REVERT: f 416 MET cc_start: 0.8700 (ttt) cc_final: 0.8270 (tmm) REVERT: f 477 MET cc_start: 0.7344 (mmt) cc_final: 0.6763 (mmm) REVERT: f 485 LEU cc_start: 0.7515 (OUTLIER) cc_final: 0.7198 (mt) REVERT: f 557 TRP cc_start: 0.8815 (m-10) cc_final: 0.8198 (m100) REVERT: f 713 PHE cc_start: 0.9403 (t80) cc_final: 0.8774 (t80) REVERT: f 714 SER cc_start: 0.9505 (m) cc_final: 0.8933 (p) REVERT: f 744 MET cc_start: 0.8571 (ppp) cc_final: 0.8135 (ppp) REVERT: f 829 MET cc_start: 0.8882 (tpp) cc_final: 0.8532 (tpp) REVERT: A 138 MET cc_start: 0.8491 (ttp) cc_final: 0.7955 (ptm) REVERT: A 256 MET cc_start: 0.8781 (mmp) cc_final: 0.8505 (mmp) REVERT: A 430 MET cc_start: 0.9140 (mpp) cc_final: 0.8881 (mpp) REVERT: C 20 LEU cc_start: 0.6293 (OUTLIER) cc_final: 0.5931 (pp) REVERT: C 248 MET cc_start: 0.8648 (mmm) cc_final: 0.8343 (mmm) REVERT: C 399 MET cc_start: 0.8516 (ppp) cc_final: 0.8238 (ppp) REVERT: D 196 ILE cc_start: 0.8813 (OUTLIER) cc_final: 0.8600 (mm) REVERT: D 301 GLN cc_start: 0.7277 (mp10) cc_final: 0.6964 (mp10) REVERT: E 102 MET cc_start: 0.9367 (ttt) cc_final: 0.9146 (mmm) REVERT: E 258 MET cc_start: 0.9172 (mmm) cc_final: 0.8834 (mmm) REVERT: F 248 PHE cc_start: 0.8701 (t80) cc_final: 0.8471 (t80) REVERT: F 259 MET cc_start: 0.7941 (ttm) cc_final: 0.7625 (ttm) REVERT: K 32 LYS cc_start: 0.9099 (mmtm) cc_final: 0.8869 (mptt) REVERT: K 118 ASN cc_start: 0.9336 (m-40) cc_final: 0.8533 (m110) REVERT: K 166 ASP cc_start: 0.8232 (OUTLIER) cc_final: 0.7695 (t0) REVERT: M 27 MET cc_start: 0.8920 (mmm) cc_final: 0.8608 (mmt) REVERT: N 32 ASP cc_start: 0.8814 (t0) cc_final: 0.8565 (t0) REVERT: N 33 LYS cc_start: 0.9268 (mmmt) cc_final: 0.9048 (mttt) REVERT: N 147 MET cc_start: 0.9097 (mtt) cc_final: 0.8865 (mtp) REVERT: O 86 MET cc_start: 0.8957 (tmm) cc_final: 0.8664 (tmm) REVERT: P 183 MET cc_start: 0.8589 (mmm) cc_final: 0.7925 (mmm) REVERT: Q 38 MET cc_start: 0.9310 (tpp) cc_final: 0.9080 (mmm) REVERT: S 83 MET cc_start: 0.8490 (mtp) cc_final: 0.8286 (mtp) REVERT: T 167 ASP cc_start: 0.9129 (t70) cc_final: 0.8815 (t0) REVERT: g 73 THR cc_start: 0.9307 (OUTLIER) cc_final: 0.9060 (t) REVERT: h 69 THR cc_start: 0.9406 (OUTLIER) cc_final: 0.9068 (p) REVERT: h 79 MET cc_start: 0.8462 (ptp) cc_final: 0.7610 (tpt) REVERT: h 112 GLN cc_start: 0.9070 (mt0) cc_final: 0.8738 (mp10) REVERT: h 118 MET cc_start: 0.9459 (ttm) cc_final: 0.9223 (ttm) REVERT: i 3 ARG cc_start: 0.5615 (ttp-170) cc_final: 0.4809 (ttp80) REVERT: i 25 MET cc_start: 0.9273 (mtt) cc_final: 0.8909 (mmt) REVERT: i 72 MET cc_start: 0.8609 (OUTLIER) cc_final: 0.8319 (mtp) REVERT: i 82 ASP cc_start: 0.9078 (t0) cc_final: 0.8755 (t0) REVERT: i 174 MET cc_start: 0.8875 (ttm) cc_final: 0.8664 (ttm) REVERT: i 202 ASP cc_start: 0.8672 (m-30) cc_final: 0.8004 (p0) REVERT: j 71 MET cc_start: 0.8567 (tpp) cc_final: 0.8269 (tmm) REVERT: j 211 MET cc_start: 0.7168 (tpp) cc_final: 0.6862 (tpt) REVERT: m 75 MET cc_start: 0.8846 (mtm) cc_final: 0.8608 (ttm) REVERT: o 64 GLU cc_start: 0.8985 (tm-30) cc_final: 0.8577 (tm-30) REVERT: o 135 MET cc_start: 0.9191 (tpp) cc_final: 0.8965 (tpp) REVERT: o 146 MET cc_start: 0.8162 (mmm) cc_final: 0.7846 (mmm) REVERT: p 106 GLU cc_start: 0.8832 (mp0) cc_final: 0.8384 (mp0) REVERT: r 67 GLU cc_start: 0.9330 (tt0) cc_final: 0.8831 (tp30) REVERT: r 81 LYS cc_start: 0.9714 (tptt) cc_final: 0.9433 (tppp) REVERT: t 5 MET cc_start: 0.8940 (mmt) cc_final: 0.8614 (mmp) REVERT: t 50 MET cc_start: 0.8547 (ptt) cc_final: 0.8248 (ptt) REVERT: t 96 MET cc_start: 0.9414 (mmm) cc_final: 0.8514 (mmm) REVERT: t 110 MET cc_start: 0.8793 (mpp) cc_final: 0.8548 (mpp) outliers start: 290 outliers final: 187 residues processed: 934 average time/residue: 0.8975 time to fit residues: 1467.3256 Evaluate side-chains 873 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 667 time to evaluate : 10.161 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 130 LEU Chi-restraints excluded: chain U residue 179 TYR Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain U residue 883 ARG Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 134 PHE Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 164 GLU Chi-restraints excluded: chain V residue 181 TYR Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 46 THR Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain W residue 388 GLU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 185 LYS Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain X residue 395 LYS Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 252 LYS Chi-restraints excluded: chain Z residue 258 VAL Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain Z residue 261 TYR Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 92 VAL Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 296 ILE Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 143 PHE Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 164 ASP Chi-restraints excluded: chain b residue 185 SER Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 256 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 59 GLU Chi-restraints excluded: chain e residue 67 MET Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 59 LEU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 289 VAL Chi-restraints excluded: chain f residue 298 LEU Chi-restraints excluded: chain f residue 326 LEU Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 407 MET Chi-restraints excluded: chain f residue 473 ASN Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 615 ILE Chi-restraints excluded: chain f residue 670 MET Chi-restraints excluded: chain f residue 674 THR Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 762 VAL Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 803 PHE Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 811 LEU Chi-restraints excluded: chain f residue 870 THR Chi-restraints excluded: chain A residue 49 GLU Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 205 LEU Chi-restraints excluded: chain B residue 235 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 237 MET Chi-restraints excluded: chain C residue 246 ILE Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 196 ILE Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 317 LEU Chi-restraints excluded: chain D residue 351 LYS Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 195 PHE Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 257 LEU Chi-restraints excluded: chain E residue 259 GLU Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 326 VAL Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 338 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 210 PHE Chi-restraints excluded: chain G residue 236 ASP Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 30 HIS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 168 SER Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 121 SER Chi-restraints excluded: chain K residue 9 ASP Chi-restraints excluded: chain K residue 90 ASP Chi-restraints excluded: chain K residue 121 LEU Chi-restraints excluded: chain K residue 139 VAL Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain K residue 166 ASP Chi-restraints excluded: chain L residue 92 CYS Chi-restraints excluded: chain L residue 185 ASN Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain O residue 63 LEU Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain g residue 138 MET Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 72 MET Chi-restraints excluded: chain i residue 199 LYS Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 113 THR Chi-restraints excluded: chain k residue 225 ASN Chi-restraints excluded: chain k residue 229 PHE Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain o residue 150 GLU Chi-restraints excluded: chain o residue 181 ASN Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 14 MET Chi-restraints excluded: chain p residue 34 MET Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 433 optimal weight: 4.9990 chunk 1160 optimal weight: 10.0000 chunk 254 optimal weight: 9.9990 chunk 756 optimal weight: 3.9990 chunk 318 optimal weight: 4.9990 chunk 1289 optimal weight: 4.9990 chunk 1070 optimal weight: 9.9990 chunk 597 optimal weight: 9.9990 chunk 107 optimal weight: 0.1980 chunk 426 optimal weight: 50.0000 chunk 677 optimal weight: 2.9990 overall best weight: 3.4388 ------------------------------------------------------------------------------- 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 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 124 ASN ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 361 HIS W 362 ASN W 380 GLN ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 278 ASN ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 269 GLN ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 611 GLN ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 737 ASN ** f 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 826 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 53 GLN ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 47 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8522 moved from start: 0.4167 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 107024 Z= 0.207 Angle : 0.675 12.521 144733 Z= 0.346 Chirality : 0.044 0.212 16452 Planarity : 0.004 0.120 18718 Dihedral : 6.687 111.058 14877 Min Nonbonded Distance : 1.887 Molprobity Statistics. All-atom Clashscore : 14.37 Ramachandran Plot: Outliers : 0.21 % Allowed : 8.99 % Favored : 90.80 % Rotamer: Outliers : 2.46 % Allowed : 12.83 % Favored : 84.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.27 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.10 (0.07), residues: 13386 helix: 0.61 (0.07), residues: 5990 sheet: -0.54 (0.12), residues: 1906 loop : -2.38 (0.08), residues: 5490 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP M 215 HIS 0.012 0.001 HIS f 876 PHE 0.027 0.001 PHE V 134 TYR 0.044 0.001 TYR W 174 ARG 0.016 0.000 ARG W 123 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 987 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 711 time to evaluate : 9.477 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 185 MET cc_start: 0.9096 (tpt) cc_final: 0.8764 (mmt) REVERT: U 239 GLU cc_start: 0.8545 (OUTLIER) cc_final: 0.7937 (pp20) REVERT: U 351 MET cc_start: 0.8932 (tpt) cc_final: 0.8705 (tpt) REVERT: U 654 MET cc_start: 0.8986 (mmm) cc_final: 0.8522 (mmm) REVERT: U 695 MET cc_start: 0.9126 (mtp) cc_final: 0.8361 (mmm) REVERT: U 883 ARG cc_start: 0.8983 (OUTLIER) cc_final: 0.8082 (tmt170) REVERT: V 176 MET cc_start: 0.8938 (mmp) cc_final: 0.8677 (mmm) REVERT: V 201 ARG cc_start: 0.9110 (mtt180) cc_final: 0.8848 (ttt90) REVERT: V 274 SER cc_start: 0.8476 (m) cc_final: 0.8250 (p) REVERT: V 309 MET cc_start: 0.9372 (tpp) cc_final: 0.9130 (tpp) REVERT: V 463 MET cc_start: 0.7982 (pmm) cc_final: 0.7716 (pmm) REVERT: V 494 MET cc_start: 0.8954 (tpp) cc_final: 0.8708 (tpp) REVERT: W 1 MET cc_start: 0.7733 (OUTLIER) cc_final: 0.7488 (ttt) REVERT: X 99 MET cc_start: 0.7326 (OUTLIER) cc_final: 0.6828 (ptt) REVERT: X 185 LYS cc_start: 0.9315 (OUTLIER) cc_final: 0.8987 (ttmt) REVERT: Z 78 MET cc_start: 0.9344 (tpp) cc_final: 0.9004 (tpp) REVERT: Z 81 MET cc_start: 0.8481 (mtt) cc_final: 0.7814 (mtt) REVERT: Z 228 TYR cc_start: 0.8408 (p90) cc_final: 0.7817 (p90) REVERT: Z 261 TYR cc_start: 0.8268 (OUTLIER) cc_final: 0.7484 (m-10) REVERT: a 218 MET cc_start: 0.8075 (mtt) cc_final: 0.7849 (ptp) REVERT: a 280 MET cc_start: 0.8944 (mpp) cc_final: 0.8603 (mpp) REVERT: b 16 MET cc_start: 0.9075 (mmm) cc_final: 0.7450 (mmp) REVERT: b 18 ASN cc_start: 0.6637 (OUTLIER) cc_final: 0.6225 (p0) REVERT: b 57 ASP cc_start: 0.8894 (t0) cc_final: 0.8562 (t70) REVERT: b 70 ARG cc_start: 0.9365 (ptp-110) cc_final: 0.9159 (ptp90) REVERT: b 107 MET cc_start: 0.8196 (mpp) cc_final: 0.7902 (mpp) REVERT: b 143 PHE cc_start: 0.7748 (OUTLIER) cc_final: 0.7496 (t80) REVERT: b 145 GLU cc_start: 0.6891 (OUTLIER) cc_final: 0.6531 (pm20) REVERT: c 57 MET cc_start: 0.9044 (ttp) cc_final: 0.8502 (ttp) REVERT: c 71 ASP cc_start: 0.9348 (t0) cc_final: 0.8724 (m-30) REVERT: c 95 MET cc_start: 0.9478 (tpt) cc_final: 0.9097 (tpt) REVERT: c 248 MET cc_start: 0.9128 (mmp) cc_final: 0.8730 (mmm) REVERT: c 303 MET cc_start: 0.9119 (mtm) cc_final: 0.8524 (ptm) REVERT: f 1 MET cc_start: 0.2918 (ttp) cc_final: 0.1960 (tpt) REVERT: f 26 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7748 (pm20) REVERT: f 59 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8873 (mm) REVERT: f 77 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7423 (pm20) REVERT: f 89 MET cc_start: 0.8026 (tpp) cc_final: 0.7638 (mmm) REVERT: f 133 MET cc_start: 0.8005 (tmm) cc_final: 0.7622 (tmm) REVERT: f 326 LEU cc_start: 0.9583 (OUTLIER) cc_final: 0.9376 (pp) REVERT: f 390 LEU cc_start: 0.8217 (mm) cc_final: 0.7870 (tt) REVERT: f 416 MET cc_start: 0.8804 (ttt) cc_final: 0.8420 (tmm) REVERT: f 477 MET cc_start: 0.7338 (mmt) cc_final: 0.6734 (mmm) REVERT: f 485 LEU cc_start: 0.7530 (OUTLIER) cc_final: 0.7207 (mt) REVERT: f 633 GLU cc_start: 0.9326 (tp30) cc_final: 0.9106 (tt0) REVERT: f 713 PHE cc_start: 0.9390 (t80) cc_final: 0.8774 (t80) REVERT: f 714 SER cc_start: 0.9501 (m) cc_final: 0.8890 (p) REVERT: f 744 MET cc_start: 0.8494 (ppp) cc_final: 0.8109 (ppp) REVERT: f 829 MET cc_start: 0.8834 (tpp) cc_final: 0.8536 (tpp) REVERT: A 138 MET cc_start: 0.8495 (ttp) cc_final: 0.8064 (ptm) REVERT: A 157 ILE cc_start: 0.8306 (OUTLIER) cc_final: 0.8088 (tt) REVERT: A 430 MET cc_start: 0.9121 (mpp) cc_final: 0.8861 (mpp) REVERT: B 107 MET cc_start: 0.7945 (tpp) cc_final: 0.7588 (tpp) REVERT: C 307 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.8035 (ptt-90) REVERT: C 399 MET cc_start: 0.8419 (ppp) cc_final: 0.8157 (ppp) REVERT: D 196 ILE cc_start: 0.8812 (OUTLIER) cc_final: 0.8540 (mm) REVERT: E 1 MET cc_start: 0.6298 (tmm) cc_final: 0.5962 (tmm) REVERT: E 87 LEU cc_start: 0.8223 (OUTLIER) cc_final: 0.7938 (mp) REVERT: E 102 MET cc_start: 0.9356 (ttt) cc_final: 0.9112 (mmm) REVERT: E 277 MET cc_start: 0.8997 (tpt) cc_final: 0.8294 (mpp) REVERT: F 248 PHE cc_start: 0.8687 (t80) cc_final: 0.8451 (t80) REVERT: F 422 GLU cc_start: 0.9013 (tp30) cc_final: 0.8637 (tp30) REVERT: G 131 MET cc_start: 0.8894 (mmm) cc_final: 0.8130 (mmm) REVERT: K 32 LYS cc_start: 0.9083 (mmtm) cc_final: 0.8867 (mptt) REVERT: K 118 ASN cc_start: 0.9221 (m-40) cc_final: 0.8985 (m110) REVERT: M 27 MET cc_start: 0.8891 (mmm) cc_final: 0.8464 (mmt) REVERT: M 136 MET cc_start: 0.8735 (OUTLIER) cc_final: 0.8413 (mmt) REVERT: M 150 MET cc_start: 0.8345 (tpp) cc_final: 0.6748 (tpp) REVERT: M 243 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7838 (pp) REVERT: N 32 ASP cc_start: 0.8783 (t0) cc_final: 0.8544 (t0) REVERT: N 33 LYS cc_start: 0.9252 (mmmt) cc_final: 0.9030 (mttt) REVERT: N 147 MET cc_start: 0.9090 (mtt) cc_final: 0.8884 (mtp) REVERT: O 86 MET cc_start: 0.8969 (tmm) cc_final: 0.8652 (tmm) REVERT: P 131 MET cc_start: 0.8245 (mmm) cc_final: 0.8016 (mmm) REVERT: P 183 MET cc_start: 0.8602 (mmm) cc_final: 0.8014 (mmm) REVERT: P 204 MET cc_start: 0.9103 (mmm) cc_final: 0.8485 (mmp) REVERT: Q 49 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7972 (mp0) REVERT: S 83 MET cc_start: 0.8440 (mtp) cc_final: 0.8219 (mtp) REVERT: T 167 ASP cc_start: 0.9122 (t70) cc_final: 0.8789 (t0) REVERT: g 73 THR cc_start: 0.9308 (OUTLIER) cc_final: 0.9069 (t) REVERT: h 69 THR cc_start: 0.9389 (OUTLIER) cc_final: 0.9048 (p) REVERT: h 79 MET cc_start: 0.8450 (ptp) cc_final: 0.7590 (tpt) REVERT: h 112 GLN cc_start: 0.9035 (mt0) cc_final: 0.8718 (mp10) REVERT: h 118 MET cc_start: 0.9465 (ttm) cc_final: 0.9164 (ttm) REVERT: i 3 ARG cc_start: 0.5565 (ttp-170) cc_final: 0.4724 (ttp80) REVERT: i 25 MET cc_start: 0.9259 (mtt) cc_final: 0.8893 (mmt) REVERT: i 82 ASP cc_start: 0.9046 (t0) cc_final: 0.8702 (t0) REVERT: i 174 MET cc_start: 0.8898 (ttm) cc_final: 0.8690 (ttm) REVERT: i 202 ASP cc_start: 0.8644 (m-30) cc_final: 0.7980 (p0) REVERT: j 3 TYR cc_start: 0.4194 (OUTLIER) cc_final: 0.3171 (m-80) REVERT: j 71 MET cc_start: 0.8551 (tpp) cc_final: 0.8255 (tmm) REVERT: j 211 MET cc_start: 0.7213 (tpp) cc_final: 0.6934 (tpt) REVERT: k 59 MET cc_start: 0.8807 (ttt) cc_final: 0.8404 (ttp) REVERT: k 78 MET cc_start: 0.8733 (ppp) cc_final: 0.8427 (ppp) REVERT: k 162 PHE cc_start: 0.6947 (t80) cc_final: 0.6557 (t80) REVERT: k 189 MET cc_start: 0.8834 (mmm) cc_final: 0.8628 (mmm) REVERT: m 40 ARG cc_start: 0.8586 (OUTLIER) cc_final: 0.7923 (ppt-90) REVERT: m 75 MET cc_start: 0.8817 (mtm) cc_final: 0.8573 (ttm) REVERT: n 116 MET cc_start: 0.4598 (mtp) cc_final: 0.3575 (mmm) REVERT: o 64 GLU cc_start: 0.8996 (tm-30) cc_final: 0.8580 (tm-30) REVERT: o 135 MET cc_start: 0.9182 (tpp) cc_final: 0.8962 (tpp) REVERT: o 146 MET cc_start: 0.8010 (mmm) cc_final: 0.7691 (mmm) REVERT: p 106 GLU cc_start: 0.8849 (mp0) cc_final: 0.8398 (mp0) REVERT: r 67 GLU cc_start: 0.9331 (tt0) cc_final: 0.8845 (tp30) REVERT: t 5 MET cc_start: 0.8866 (mmt) cc_final: 0.8480 (mmp) REVERT: t 50 MET cc_start: 0.8552 (ptt) cc_final: 0.8177 (ptt) REVERT: t 110 MET cc_start: 0.8782 (mpp) cc_final: 0.8548 (mpp) REVERT: t 180 ASP cc_start: 0.9006 (t0) cc_final: 0.8699 (t0) outliers start: 276 outliers final: 166 residues processed: 941 average time/residue: 0.8747 time to fit residues: 1442.8667 Evaluate side-chains 859 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 190 poor density : 669 time to evaluate : 8.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 130 LEU Chi-restraints excluded: chain U residue 179 TYR Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain U residue 883 ARG Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 134 PHE Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 164 GLU Chi-restraints excluded: chain V residue 181 TYR Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 276 PHE Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 230 MET Chi-restraints excluded: chain W residue 387 ASP Chi-restraints excluded: chain W residue 388 GLU Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 185 LYS Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain X residue 395 LYS Chi-restraints excluded: chain Y residue 105 MET Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 131 LEU Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain Z residue 261 TYR Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 92 VAL Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 250 THR Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 143 PHE Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 164 ASP Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 256 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 59 GLU Chi-restraints excluded: chain e residue 67 MET Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 41 LYS Chi-restraints excluded: chain f residue 59 LEU Chi-restraints excluded: chain f residue 77 GLU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 289 VAL Chi-restraints excluded: chain f residue 326 LEU Chi-restraints excluded: chain f residue 381 VAL Chi-restraints excluded: chain f residue 407 MET Chi-restraints excluded: chain f residue 473 ASN Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 674 THR Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 762 VAL Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 803 PHE Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 811 LEU Chi-restraints excluded: chain f residue 870 THR Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 157 ILE Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 243 SER Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain A residue 429 TYR Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 144 LEU Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 205 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 237 MET Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain C residue 307 ARG Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 196 ILE Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 351 LYS Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 195 PHE Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 326 VAL Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 338 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 9 PHE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 8 PHE Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain K residue 9 ASP Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain L residue 92 CYS Chi-restraints excluded: chain L residue 185 ASN Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 243 LEU Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 128 ASN Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 199 LYS Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 84 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 229 PHE Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 52 LEU Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain o residue 157 GLU Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 137 VAL Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain q residue 140 LEU Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1243 optimal weight: 9.9990 chunk 145 optimal weight: 20.0000 chunk 734 optimal weight: 9.9990 chunk 941 optimal weight: 9.9990 chunk 729 optimal weight: 10.0000 chunk 1085 optimal weight: 5.9990 chunk 720 optimal weight: 50.0000 chunk 1284 optimal weight: 10.0000 chunk 804 optimal weight: 0.5980 chunk 783 optimal weight: 5.9990 chunk 593 optimal weight: 0.7980 overall best weight: 4.6786 ------------------------------------------------------------------------------- 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 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 711 GLN ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 757 ASN ** f 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 826 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 337 ASN D 301 GLN ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 109 GLN ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 27 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8542 moved from start: 0.4401 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 107024 Z= 0.252 Angle : 0.699 12.793 144733 Z= 0.357 Chirality : 0.044 0.343 16452 Planarity : 0.004 0.120 18718 Dihedral : 6.622 111.002 14876 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 15.24 Ramachandran Plot: Outliers : 0.22 % Allowed : 9.41 % Favored : 90.37 % Rotamer: Outliers : 2.53 % Allowed : 13.52 % Favored : 83.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.27 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.99 (0.07), residues: 13386 helix: 0.73 (0.07), residues: 5992 sheet: -0.47 (0.12), residues: 1938 loop : -2.36 (0.08), residues: 5456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP c 225 HIS 0.010 0.001 HIS c 115 PHE 0.024 0.001 PHE V 134 TYR 0.038 0.001 TYR W 174 ARG 0.014 0.000 ARG Y 385 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 966 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 283 poor density : 683 time to evaluate : 9.610 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: U 137 MET cc_start: 0.9144 (tpp) cc_final: 0.8925 (tpp) REVERT: U 239 GLU cc_start: 0.8649 (OUTLIER) cc_final: 0.7777 (pp20) REVERT: U 351 MET cc_start: 0.8954 (tpt) cc_final: 0.8732 (tpt) REVERT: U 654 MET cc_start: 0.8997 (mmm) cc_final: 0.8522 (mmm) REVERT: U 695 MET cc_start: 0.9161 (mtp) cc_final: 0.8356 (mmm) REVERT: U 797 MET cc_start: 0.9180 (mpp) cc_final: 0.8948 (mpp) REVERT: U 883 ARG cc_start: 0.8969 (OUTLIER) cc_final: 0.8315 (ttt-90) REVERT: V 176 MET cc_start: 0.8962 (mmp) cc_final: 0.8709 (mmm) REVERT: V 201 ARG cc_start: 0.9115 (mtt180) cc_final: 0.8723 (ttt-90) REVERT: V 274 SER cc_start: 0.8489 (m) cc_final: 0.8269 (p) REVERT: V 309 MET cc_start: 0.9391 (tpp) cc_final: 0.9132 (tpp) REVERT: V 463 MET cc_start: 0.7980 (pmm) cc_final: 0.7717 (pmm) REVERT: V 494 MET cc_start: 0.8916 (tpp) cc_final: 0.8701 (tpp) REVERT: W 1 MET cc_start: 0.7759 (OUTLIER) cc_final: 0.7502 (ttt) REVERT: W 28 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9184 (mt) REVERT: W 315 MET cc_start: 0.4384 (ppp) cc_final: 0.2559 (ptp) REVERT: X 99 MET cc_start: 0.7327 (OUTLIER) cc_final: 0.6839 (ptt) REVERT: X 185 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8991 (ttmt) REVERT: Z 78 MET cc_start: 0.9363 (tpp) cc_final: 0.9073 (tpp) REVERT: Z 81 MET cc_start: 0.8504 (mtt) cc_final: 0.7832 (mtt) REVERT: Z 228 TYR cc_start: 0.8401 (p90) cc_final: 0.7790 (p90) REVERT: Z 261 TYR cc_start: 0.8334 (OUTLIER) cc_final: 0.7542 (m-10) REVERT: a 280 MET cc_start: 0.8840 (mpp) cc_final: 0.8587 (mpp) REVERT: b 16 MET cc_start: 0.9076 (mmm) cc_final: 0.7982 (mmm) REVERT: b 18 ASN cc_start: 0.6428 (OUTLIER) cc_final: 0.6211 (p0) REVERT: b 70 ARG cc_start: 0.9376 (ptp-110) cc_final: 0.9175 (ptp90) REVERT: b 107 MET cc_start: 0.8204 (mpp) cc_final: 0.7945 (mpp) REVERT: b 143 PHE cc_start: 0.7767 (OUTLIER) cc_final: 0.7539 (t80) REVERT: b 145 GLU cc_start: 0.6898 (OUTLIER) cc_final: 0.6585 (pm20) REVERT: c 57 MET cc_start: 0.8991 (ttp) cc_final: 0.8564 (ttp) REVERT: c 71 ASP cc_start: 0.9397 (t0) cc_final: 0.8937 (m-30) REVERT: c 95 MET cc_start: 0.9490 (tpt) cc_final: 0.9114 (tpt) REVERT: c 248 MET cc_start: 0.9159 (mmp) cc_final: 0.8732 (mmm) REVERT: c 303 MET cc_start: 0.9048 (mtm) cc_final: 0.8407 (ptm) REVERT: f 1 MET cc_start: 0.2953 (ttp) cc_final: 0.1914 (tpt) REVERT: f 26 GLU cc_start: 0.8217 (OUTLIER) cc_final: 0.7766 (pm20) REVERT: f 77 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7492 (pm20) REVERT: f 89 MET cc_start: 0.8095 (tpp) cc_final: 0.7852 (mmm) REVERT: f 133 MET cc_start: 0.8058 (tmm) cc_final: 0.7636 (tmm) REVERT: f 326 LEU cc_start: 0.9589 (OUTLIER) cc_final: 0.9239 (pp) REVERT: f 390 LEU cc_start: 0.8244 (mm) cc_final: 0.7913 (tt) REVERT: f 416 MET cc_start: 0.8810 (ttt) cc_final: 0.8389 (tmm) REVERT: f 477 MET cc_start: 0.7325 (mmt) cc_final: 0.6707 (mmm) REVERT: f 485 LEU cc_start: 0.7573 (OUTLIER) cc_final: 0.7242 (mt) REVERT: f 505 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.7986 (ppp) REVERT: f 713 PHE cc_start: 0.9398 (t80) cc_final: 0.8755 (t80) REVERT: f 714 SER cc_start: 0.9505 (m) cc_final: 0.8939 (p) REVERT: f 744 MET cc_start: 0.8503 (ppp) cc_final: 0.8177 (ppp) REVERT: f 751 TYR cc_start: 0.6493 (m-10) cc_final: 0.6208 (m-10) REVERT: f 829 MET cc_start: 0.8829 (tpp) cc_final: 0.8542 (tpp) REVERT: A 138 MET cc_start: 0.8545 (ttp) cc_final: 0.8085 (ptm) REVERT: A 430 MET cc_start: 0.9149 (mpp) cc_final: 0.8888 (mpp) REVERT: B 186 ASP cc_start: 0.9125 (t0) cc_final: 0.8882 (t0) REVERT: B 412 MET cc_start: 0.9386 (tpp) cc_final: 0.9035 (tpp) REVERT: C 307 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.8036 (ptt-90) REVERT: D 196 ILE cc_start: 0.8786 (OUTLIER) cc_final: 0.8525 (mm) REVERT: E 1 MET cc_start: 0.6233 (tmm) cc_final: 0.5806 (tmm) REVERT: E 87 LEU cc_start: 0.8207 (OUTLIER) cc_final: 0.7919 (mp) REVERT: E 102 MET cc_start: 0.9374 (ttt) cc_final: 0.9144 (mmm) REVERT: E 277 MET cc_start: 0.8984 (tpt) cc_final: 0.8282 (mpp) REVERT: F 248 PHE cc_start: 0.8722 (t80) cc_final: 0.8473 (t80) REVERT: G 131 MET cc_start: 0.8896 (mmm) cc_final: 0.8175 (mmm) REVERT: K 32 LYS cc_start: 0.9094 (mmtm) cc_final: 0.8869 (mptt) REVERT: K 118 ASN cc_start: 0.9215 (m-40) cc_final: 0.8650 (m110) REVERT: K 206 MET cc_start: 0.8770 (mmt) cc_final: 0.8511 (mmt) REVERT: M 27 MET cc_start: 0.8916 (mmm) cc_final: 0.8534 (mmt) REVERT: M 136 MET cc_start: 0.8745 (OUTLIER) cc_final: 0.8438 (mmt) REVERT: M 150 MET cc_start: 0.8279 (tpp) cc_final: 0.6876 (tpp) REVERT: M 243 LEU cc_start: 0.8070 (OUTLIER) cc_final: 0.7850 (pp) REVERT: N 32 ASP cc_start: 0.8773 (t0) cc_final: 0.8538 (t0) REVERT: N 33 LYS cc_start: 0.9242 (mmmt) cc_final: 0.9005 (mttt) REVERT: O 86 MET cc_start: 0.8990 (tmm) cc_final: 0.8656 (tmm) REVERT: P 131 MET cc_start: 0.8313 (mmm) cc_final: 0.8074 (mmm) REVERT: Q 69 MET cc_start: 0.8976 (tpp) cc_final: 0.8754 (ttt) REVERT: R 100 MET cc_start: 0.8605 (mtm) cc_final: 0.8366 (mtt) REVERT: S 83 MET cc_start: 0.8492 (mtp) cc_final: 0.8275 (mtp) REVERT: T 5 MET cc_start: 0.9032 (mmt) cc_final: 0.8657 (mmp) REVERT: T 167 ASP cc_start: 0.9117 (t70) cc_final: 0.8790 (t0) REVERT: g 73 THR cc_start: 0.9324 (OUTLIER) cc_final: 0.9073 (t) REVERT: g 83 MET cc_start: 0.8743 (ptp) cc_final: 0.8528 (pmm) REVERT: h 69 THR cc_start: 0.9394 (OUTLIER) cc_final: 0.9057 (p) REVERT: h 79 MET cc_start: 0.8439 (ptp) cc_final: 0.7628 (tpt) REVERT: h 112 GLN cc_start: 0.9032 (mt0) cc_final: 0.8706 (mt0) REVERT: h 118 MET cc_start: 0.9453 (ttm) cc_final: 0.9158 (ttm) REVERT: i 3 ARG cc_start: 0.5518 (ttp-170) cc_final: 0.4609 (ttp80) REVERT: i 25 MET cc_start: 0.9269 (mtt) cc_final: 0.8915 (mmt) REVERT: i 82 ASP cc_start: 0.9062 (t0) cc_final: 0.8720 (t0) REVERT: i 174 MET cc_start: 0.8894 (ttm) cc_final: 0.8690 (ttm) REVERT: i 202 ASP cc_start: 0.8676 (m-30) cc_final: 0.7978 (p0) REVERT: j 3 TYR cc_start: 0.4216 (OUTLIER) cc_final: 0.2966 (m-80) REVERT: j 71 MET cc_start: 0.8562 (tpp) cc_final: 0.8268 (tmm) REVERT: j 211 MET cc_start: 0.7274 (tpp) cc_final: 0.7035 (tpt) REVERT: k 78 MET cc_start: 0.8702 (ppp) cc_final: 0.8415 (ppp) REVERT: k 162 PHE cc_start: 0.6978 (t80) cc_final: 0.6656 (t80) REVERT: l 41 LYS cc_start: 0.8740 (mttp) cc_final: 0.7805 (mtmm) REVERT: l 180 MET cc_start: 0.8812 (mmm) cc_final: 0.8250 (tpp) REVERT: m 40 ARG cc_start: 0.8589 (OUTLIER) cc_final: 0.7916 (ppt-90) REVERT: m 75 MET cc_start: 0.8835 (mtm) cc_final: 0.8609 (ttm) REVERT: o 64 GLU cc_start: 0.9019 (tm-30) cc_final: 0.8588 (tm-30) REVERT: o 135 MET cc_start: 0.9215 (tpp) cc_final: 0.8996 (tpp) REVERT: o 146 MET cc_start: 0.8030 (mmm) cc_final: 0.7696 (mmm) REVERT: p 106 GLU cc_start: 0.8871 (mp0) cc_final: 0.8418 (mp0) REVERT: r 67 GLU cc_start: 0.9333 (tt0) cc_final: 0.8855 (tp30) REVERT: r 81 LYS cc_start: 0.9722 (tptt) cc_final: 0.9412 (tppt) REVERT: t 5 MET cc_start: 0.8888 (mmt) cc_final: 0.8523 (mmp) REVERT: t 50 MET cc_start: 0.8614 (ptt) cc_final: 0.8244 (ptt) REVERT: t 96 MET cc_start: 0.9410 (mmm) cc_final: 0.8679 (mmm) REVERT: t 110 MET cc_start: 0.8775 (mpp) cc_final: 0.8539 (mpp) REVERT: t 127 MET cc_start: 0.8902 (ttm) cc_final: 0.8650 (ttm) REVERT: t 180 ASP cc_start: 0.9005 (t0) cc_final: 0.8706 (t0) outliers start: 283 outliers final: 193 residues processed: 920 average time/residue: 0.8608 time to fit residues: 1390.5217 Evaluate side-chains 881 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 664 time to evaluate : 8.582 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 100 ILE Chi-restraints excluded: chain U residue 130 LEU Chi-restraints excluded: chain U residue 179 TYR Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 239 GLU Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain U residue 883 ARG Chi-restraints excluded: chain U residue 924 LEU Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 134 PHE Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 164 GLU Chi-restraints excluded: chain V residue 181 TYR Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 276 PHE Chi-restraints excluded: chain W residue 1 MET Chi-restraints excluded: chain W residue 28 LEU Chi-restraints excluded: chain W residue 46 THR Chi-restraints excluded: chain W residue 230 MET Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain W residue 388 GLU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 99 MET Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 185 LYS Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain X residue 395 LYS Chi-restraints excluded: chain Y residue 105 MET Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 250 TYR Chi-restraints excluded: chain Z residue 258 VAL Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain Z residue 261 TYR Chi-restraints excluded: chain a residue 92 VAL Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 143 PHE Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 164 ASP Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 256 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 59 GLU Chi-restraints excluded: chain e residue 67 MET Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 77 GLU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 289 VAL Chi-restraints excluded: chain f residue 326 LEU Chi-restraints excluded: chain f residue 473 ASN Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 505 MET Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 615 ILE Chi-restraints excluded: chain f residue 674 THR Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 736 THR Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 762 VAL Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 803 PHE Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 811 LEU Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 870 THR Chi-restraints excluded: chain A residue 49 GLU Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 144 LEU Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 205 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 107 ASP Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 194 THR Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 237 MET Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain C residue 307 ARG Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 196 ILE Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 301 GLN Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 351 LYS Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 195 PHE Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 265 ASP Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 326 VAL Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 338 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 8 PHE Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 7 ILE Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 121 SER Chi-restraints excluded: chain K residue 9 ASP Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain L residue 92 CYS Chi-restraints excluded: chain L residue 185 ASN Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 243 LEU Chi-restraints excluded: chain O residue 63 LEU Chi-restraints excluded: chain O residue 138 PHE Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 199 LYS Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 84 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 225 ASN Chi-restraints excluded: chain k residue 229 PHE Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 52 LEU Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain o residue 157 GLU Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 14 MET Chi-restraints excluded: chain p residue 34 MET Chi-restraints excluded: chain p residue 137 VAL Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 794 optimal weight: 2.9990 chunk 513 optimal weight: 10.0000 chunk 767 optimal weight: 4.9990 chunk 387 optimal weight: 9.9990 chunk 252 optimal weight: 8.9990 chunk 248 optimal weight: 8.9990 chunk 816 optimal weight: 5.9990 chunk 875 optimal weight: 7.9990 chunk 635 optimal weight: 3.9990 chunk 119 optimal weight: 9.9990 chunk 1009 optimal weight: 20.0000 overall best weight: 5.1990 ------------------------------------------------------------------------------- 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 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 213 GLN X 334 ASN ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 109 ASN ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 193 GLN ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 116 HIS ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 786 GLN ** f 826 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 224 ASN ** H 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 224 ASN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 27 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8553 moved from start: 0.4600 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 107024 Z= 0.266 Angle : 0.710 16.396 144733 Z= 0.363 Chirality : 0.044 0.249 16452 Planarity : 0.004 0.120 18718 Dihedral : 6.613 111.861 14876 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 15.80 Ramachandran Plot: Outliers : 0.22 % Allowed : 9.38 % Favored : 90.39 % Rotamer: Outliers : 2.54 % Allowed : 13.79 % Favored : 83.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.27 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.95 (0.07), residues: 13386 helix: 0.78 (0.07), residues: 6003 sheet: -0.47 (0.12), residues: 1933 loop : -2.35 (0.08), residues: 5450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP c 225 HIS 0.011 0.001 HIS c 115 PHE 0.027 0.002 PHE f 330 TYR 0.037 0.001 TYR W 174 ARG 0.012 0.000 ARG Y 192 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 963 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 679 time to evaluate : 8.583 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 137 MET cc_start: 0.9091 (tpp) cc_final: 0.8872 (tpp) REVERT: U 520 MET cc_start: 0.9366 (mmm) cc_final: 0.8854 (mmm) REVERT: U 654 MET cc_start: 0.9022 (mmm) cc_final: 0.8548 (mmm) REVERT: U 695 MET cc_start: 0.9151 (mtp) cc_final: 0.8377 (mmm) REVERT: U 797 MET cc_start: 0.9252 (mpp) cc_final: 0.9027 (mpp) REVERT: U 883 ARG cc_start: 0.8951 (OUTLIER) cc_final: 0.8487 (ttt-90) REVERT: V 176 MET cc_start: 0.8959 (mmp) cc_final: 0.8697 (mmm) REVERT: V 201 ARG cc_start: 0.9133 (mtt180) cc_final: 0.8543 (mtp-110) REVERT: V 274 SER cc_start: 0.8445 (m) cc_final: 0.8231 (p) REVERT: V 309 MET cc_start: 0.9414 (tpp) cc_final: 0.9159 (tpp) REVERT: V 463 MET cc_start: 0.7967 (pmm) cc_final: 0.7705 (pmm) REVERT: V 494 MET cc_start: 0.8890 (tpp) cc_final: 0.8581 (tpt) REVERT: W 28 LEU cc_start: 0.9445 (tt) cc_final: 0.9197 (mt) REVERT: W 315 MET cc_start: 0.4589 (ppp) cc_final: 0.2712 (ptp) REVERT: X 185 LYS cc_start: 0.9345 (OUTLIER) cc_final: 0.9000 (ttmt) REVERT: Z 78 MET cc_start: 0.9359 (tpp) cc_final: 0.9083 (tpp) REVERT: Z 81 MET cc_start: 0.8508 (mtt) cc_final: 0.7834 (mtt) REVERT: Z 228 TYR cc_start: 0.8362 (p90) cc_final: 0.7799 (p90) REVERT: Z 261 TYR cc_start: 0.8398 (OUTLIER) cc_final: 0.7688 (m-10) REVERT: b 16 MET cc_start: 0.9105 (mmm) cc_final: 0.7531 (mmm) REVERT: b 18 ASN cc_start: 0.6286 (OUTLIER) cc_final: 0.6084 (p0) REVERT: b 107 MET cc_start: 0.8192 (mpp) cc_final: 0.7936 (ptp) REVERT: b 145 GLU cc_start: 0.6922 (OUTLIER) cc_final: 0.6613 (pm20) REVERT: c 57 MET cc_start: 0.9009 (ttp) cc_final: 0.8567 (ttp) REVERT: c 71 ASP cc_start: 0.9403 (t0) cc_final: 0.8828 (m-30) REVERT: c 95 MET cc_start: 0.9484 (tpt) cc_final: 0.9102 (tpt) REVERT: c 104 ARG cc_start: 0.7303 (tmm-80) cc_final: 0.6534 (tmm-80) REVERT: c 248 MET cc_start: 0.9158 (mmp) cc_final: 0.8762 (mmm) REVERT: d 255 MET cc_start: 0.7307 (ptt) cc_final: 0.7061 (pmm) REVERT: f 1 MET cc_start: 0.2992 (ttp) cc_final: 0.1925 (tpt) REVERT: f 26 GLU cc_start: 0.8253 (OUTLIER) cc_final: 0.7798 (pm20) REVERT: f 58 MET cc_start: 0.8910 (ppp) cc_final: 0.8470 (ppp) REVERT: f 77 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7508 (pm20) REVERT: f 89 MET cc_start: 0.8145 (tpp) cc_final: 0.7901 (mmm) REVERT: f 133 MET cc_start: 0.8082 (tmm) cc_final: 0.7632 (tmm) REVERT: f 390 LEU cc_start: 0.8254 (mm) cc_final: 0.7918 (tt) REVERT: f 416 MET cc_start: 0.8858 (ttt) cc_final: 0.8457 (tmm) REVERT: f 477 MET cc_start: 0.7285 (mmt) cc_final: 0.6645 (mmm) REVERT: f 485 LEU cc_start: 0.7625 (OUTLIER) cc_final: 0.7303 (mt) REVERT: f 634 LYS cc_start: 0.8761 (mttt) cc_final: 0.8477 (mttm) REVERT: f 713 PHE cc_start: 0.9410 (t80) cc_final: 0.8806 (t80) REVERT: f 714 SER cc_start: 0.9532 (m) cc_final: 0.8945 (p) REVERT: f 744 MET cc_start: 0.8513 (ppp) cc_final: 0.8197 (ppp) REVERT: f 751 TYR cc_start: 0.6591 (m-10) cc_final: 0.6308 (m-10) REVERT: f 829 MET cc_start: 0.8751 (tpp) cc_final: 0.8475 (tpp) REVERT: A 138 MET cc_start: 0.8556 (ttp) cc_final: 0.8076 (ptm) REVERT: A 256 MET cc_start: 0.8679 (mmp) cc_final: 0.8296 (mmp) REVERT: A 430 MET cc_start: 0.9166 (mpp) cc_final: 0.8906 (mpp) REVERT: B 186 ASP cc_start: 0.9125 (t0) cc_final: 0.8879 (t0) REVERT: B 187 ILE cc_start: 0.9544 (pp) cc_final: 0.9264 (mm) REVERT: C 307 ARG cc_start: 0.8502 (OUTLIER) cc_final: 0.8039 (ptt-90) REVERT: E 1 MET cc_start: 0.6281 (tmm) cc_final: 0.5918 (tmm) REVERT: E 87 LEU cc_start: 0.8184 (OUTLIER) cc_final: 0.7854 (mp) REVERT: E 102 MET cc_start: 0.9390 (ttt) cc_final: 0.9155 (mmm) REVERT: E 122 MET cc_start: 0.6916 (mpp) cc_final: 0.5954 (mmm) REVERT: E 231 PHE cc_start: 0.8274 (t80) cc_final: 0.7993 (t80) REVERT: E 277 MET cc_start: 0.9017 (tpt) cc_final: 0.8348 (mpp) REVERT: F 248 PHE cc_start: 0.8740 (t80) cc_final: 0.8479 (t80) REVERT: G 131 MET cc_start: 0.8898 (mmm) cc_final: 0.8215 (mmm) REVERT: K 32 LYS cc_start: 0.9100 (mmtm) cc_final: 0.8869 (mptt) REVERT: K 118 ASN cc_start: 0.9276 (m-40) cc_final: 0.9060 (m110) REVERT: M 27 MET cc_start: 0.8930 (mmm) cc_final: 0.8558 (mmt) REVERT: M 136 MET cc_start: 0.8779 (OUTLIER) cc_final: 0.8516 (mmt) REVERT: M 150 MET cc_start: 0.8081 (tpp) cc_final: 0.6822 (tpp) REVERT: M 243 LEU cc_start: 0.8112 (OUTLIER) cc_final: 0.7907 (pp) REVERT: N 32 ASP cc_start: 0.8759 (t0) cc_final: 0.8533 (t0) REVERT: N 33 LYS cc_start: 0.9239 (mmmt) cc_final: 0.9019 (mttt) REVERT: N 147 MET cc_start: 0.9171 (mtp) cc_final: 0.8954 (mtp) REVERT: O 86 MET cc_start: 0.8997 (tmm) cc_final: 0.8654 (tmm) REVERT: O 135 MET cc_start: 0.9082 (tpp) cc_final: 0.8692 (tpp) REVERT: P 131 MET cc_start: 0.8311 (mmm) cc_final: 0.8061 (mmm) REVERT: Q 38 MET cc_start: 0.9322 (tpp) cc_final: 0.9101 (mmm) REVERT: Q 49 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7969 (mp0) REVERT: Q 69 MET cc_start: 0.8952 (tpp) cc_final: 0.8746 (ttt) REVERT: R 100 MET cc_start: 0.8603 (mtm) cc_final: 0.8367 (mtt) REVERT: S 83 MET cc_start: 0.8488 (mtp) cc_final: 0.8251 (mtp) REVERT: T 167 ASP cc_start: 0.9109 (t70) cc_final: 0.8784 (t0) REVERT: g 73 THR cc_start: 0.9323 (OUTLIER) cc_final: 0.9067 (t) REVERT: h 69 THR cc_start: 0.9390 (OUTLIER) cc_final: 0.9066 (p) REVERT: h 79 MET cc_start: 0.8411 (ptp) cc_final: 0.7685 (tpt) REVERT: h 112 GLN cc_start: 0.9022 (mt0) cc_final: 0.8649 (mp10) REVERT: h 118 MET cc_start: 0.9443 (ttm) cc_final: 0.9130 (ttm) REVERT: h 203 MET cc_start: 0.8830 (mtm) cc_final: 0.8509 (tpp) REVERT: i 3 ARG cc_start: 0.5512 (ttp-170) cc_final: 0.4552 (ttp80) REVERT: i 25 MET cc_start: 0.9274 (mtt) cc_final: 0.8917 (mmt) REVERT: i 82 ASP cc_start: 0.9054 (t0) cc_final: 0.8713 (t0) REVERT: i 202 ASP cc_start: 0.8688 (m-30) cc_final: 0.7993 (p0) REVERT: j 3 TYR cc_start: 0.4147 (OUTLIER) cc_final: 0.2863 (m-80) REVERT: j 71 MET cc_start: 0.8569 (tpp) cc_final: 0.8265 (tmm) REVERT: j 211 MET cc_start: 0.7271 (tpp) cc_final: 0.7055 (tpt) REVERT: k 78 MET cc_start: 0.8713 (ppp) cc_final: 0.8414 (ppp) REVERT: k 162 PHE cc_start: 0.7112 (t80) cc_final: 0.6675 (t80) REVERT: l 41 LYS cc_start: 0.8672 (mttp) cc_final: 0.7556 (mtmm) REVERT: l 180 MET cc_start: 0.8812 (mmm) cc_final: 0.8302 (tpp) REVERT: m 40 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.7835 (ppt-90) REVERT: m 75 MET cc_start: 0.8855 (mtm) cc_final: 0.8623 (ttm) REVERT: m 184 MET cc_start: 0.8781 (mtp) cc_final: 0.8578 (mtm) REVERT: n 147 MET cc_start: 0.8288 (mmt) cc_final: 0.7799 (mmt) REVERT: o 64 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8610 (tm-30) REVERT: o 146 MET cc_start: 0.8075 (mmm) cc_final: 0.7672 (mmm) REVERT: o 147 GLU cc_start: 0.9035 (mm-30) cc_final: 0.8737 (tp30) REVERT: p 106 GLU cc_start: 0.8885 (mp0) cc_final: 0.8413 (mp0) REVERT: r 67 GLU cc_start: 0.9330 (tt0) cc_final: 0.8882 (tp30) REVERT: r 81 LYS cc_start: 0.9727 (tptt) cc_final: 0.9413 (tppt) REVERT: t 5 MET cc_start: 0.8806 (mmt) cc_final: 0.8540 (mmp) REVERT: t 50 MET cc_start: 0.8667 (ptt) cc_final: 0.8411 (ptt) REVERT: t 96 MET cc_start: 0.9406 (mmm) cc_final: 0.8654 (mmm) REVERT: t 110 MET cc_start: 0.8768 (mpp) cc_final: 0.8541 (mpp) REVERT: t 127 MET cc_start: 0.9011 (ttm) cc_final: 0.8783 (ttm) outliers start: 284 outliers final: 203 residues processed: 916 average time/residue: 0.8542 time to fit residues: 1372.5642 Evaluate side-chains 879 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 660 time to evaluate : 9.930 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 100 ILE Chi-restraints excluded: chain U residue 130 LEU Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain U residue 883 ARG Chi-restraints excluded: chain U residue 924 LEU Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 134 PHE Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 164 GLU Chi-restraints excluded: chain V residue 181 TYR Chi-restraints excluded: chain V residue 194 LYS Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 276 PHE Chi-restraints excluded: chain W residue 46 THR Chi-restraints excluded: chain W residue 309 PHE Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain W residue 388 GLU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 185 LYS Chi-restraints excluded: chain X residue 210 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain X residue 395 LYS Chi-restraints excluded: chain Y residue 53 TYR Chi-restraints excluded: chain Y residue 105 MET Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 250 TYR Chi-restraints excluded: chain Z residue 258 VAL Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain Z residue 261 TYR Chi-restraints excluded: chain Z residue 275 LEU Chi-restraints excluded: chain a residue 92 VAL Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 296 ILE Chi-restraints excluded: chain a residue 343 LEU Chi-restraints excluded: chain b residue 18 ASN Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 164 ASP Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain d residue 199 PHE Chi-restraints excluded: chain d residue 256 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 59 GLU Chi-restraints excluded: chain e residue 67 MET Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 77 GLU Chi-restraints excluded: chain f residue 103 TYR Chi-restraints excluded: chain f residue 140 LEU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 289 VAL Chi-restraints excluded: chain f residue 473 ASN Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 615 ILE Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 762 VAL Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 803 PHE Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 818 LEU Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 870 THR Chi-restraints excluded: chain A residue 49 GLU Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 144 LEU Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 205 LEU Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 107 ASP Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 230 MET Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 237 MET Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain C residue 307 ARG Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 302 ASN Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 351 LYS Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 265 ASP Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 326 VAL Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 338 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 9 PHE Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain H residue 8 PHE Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 7 ILE Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 121 SER Chi-restraints excluded: chain K residue 9 ASP Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain L residue 83 LEU Chi-restraints excluded: chain L residue 92 CYS Chi-restraints excluded: chain L residue 185 ASN Chi-restraints excluded: chain M residue 54 LEU Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain M residue 243 LEU Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain O residue 63 LEU Chi-restraints excluded: chain O residue 138 PHE Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain g residue 224 ASN Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain i residue 199 LYS Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 84 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 229 PHE Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 52 LEU Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain o residue 157 GLU Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 14 MET Chi-restraints excluded: chain p residue 137 VAL Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 1168 optimal weight: 1.9990 chunk 1230 optimal weight: 0.5980 chunk 1122 optimal weight: 7.9990 chunk 1197 optimal weight: 1.9990 chunk 720 optimal weight: 50.0000 chunk 521 optimal weight: 5.9990 chunk 940 optimal weight: 8.9990 chunk 367 optimal weight: 7.9990 chunk 1081 optimal weight: 8.9990 chunk 1132 optimal weight: 3.9990 chunk 1193 optimal weight: 6.9990 overall best weight: 2.9188 ------------------------------------------------------------------------------- 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 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 826 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 GLN ** C 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 65 GLN ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 224 ASN ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 173 ASN ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 27 GLN s 108 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8531 moved from start: 0.4687 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 107024 Z= 0.193 Angle : 0.693 14.148 144733 Z= 0.350 Chirality : 0.044 0.235 16452 Planarity : 0.004 0.121 18718 Dihedral : 6.497 111.986 14873 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 14.70 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.05 % Favored : 90.74 % Rotamer: Outliers : 2.16 % Allowed : 14.26 % Favored : 83.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.27 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.84 (0.07), residues: 13386 helix: 0.86 (0.07), residues: 5976 sheet: -0.40 (0.12), residues: 1912 loop : -2.27 (0.08), residues: 5498 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP c 225 HIS 0.009 0.001 HIS c 115 PHE 0.043 0.001 PHE b 143 TYR 0.036 0.001 TYR W 174 ARG 0.011 0.000 ARG N 89 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 933 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 691 time to evaluate : 8.448 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 137 MET cc_start: 0.9105 (tpp) cc_final: 0.8867 (tpp) REVERT: U 351 MET cc_start: 0.8863 (tpt) cc_final: 0.8650 (tpt) REVERT: U 520 MET cc_start: 0.9322 (mmm) cc_final: 0.8782 (mmm) REVERT: U 654 MET cc_start: 0.9014 (mmm) cc_final: 0.8536 (mmm) REVERT: U 695 MET cc_start: 0.9102 (mtp) cc_final: 0.8369 (mmm) REVERT: U 883 ARG cc_start: 0.8918 (OUTLIER) cc_final: 0.8518 (ttt-90) REVERT: V 176 MET cc_start: 0.8955 (mmp) cc_final: 0.8703 (mmm) REVERT: V 274 SER cc_start: 0.8420 (m) cc_final: 0.8208 (p) REVERT: V 309 MET cc_start: 0.9401 (tpp) cc_final: 0.9136 (tpp) REVERT: V 463 MET cc_start: 0.7981 (pmm) cc_final: 0.7736 (pmm) REVERT: V 494 MET cc_start: 0.8855 (tpp) cc_final: 0.8637 (tpp) REVERT: W 28 LEU cc_start: 0.9438 (tt) cc_final: 0.9203 (mt) REVERT: W 312 MET cc_start: 0.4656 (tpp) cc_final: 0.3813 (tpp) REVERT: W 315 MET cc_start: 0.4405 (ppp) cc_final: 0.2804 (ptp) REVERT: X 185 LYS cc_start: 0.9328 (OUTLIER) cc_final: 0.9010 (ttmt) REVERT: Z 78 MET cc_start: 0.9340 (tpp) cc_final: 0.9077 (tpp) REVERT: Z 81 MET cc_start: 0.8512 (mtt) cc_final: 0.7859 (mtt) REVERT: Z 228 TYR cc_start: 0.8354 (p90) cc_final: 0.7774 (p90) REVERT: Z 261 TYR cc_start: 0.8306 (OUTLIER) cc_final: 0.7599 (m-10) REVERT: a 218 MET cc_start: 0.8008 (mtt) cc_final: 0.7746 (ptp) REVERT: b 107 MET cc_start: 0.8186 (mpp) cc_final: 0.7922 (mpp) REVERT: c 57 MET cc_start: 0.9000 (ttp) cc_final: 0.8599 (ttp) REVERT: c 71 ASP cc_start: 0.9392 (t0) cc_final: 0.8919 (m-30) REVERT: c 95 MET cc_start: 0.9463 (tpt) cc_final: 0.9071 (tpt) REVERT: c 104 ARG cc_start: 0.7270 (tmm-80) cc_final: 0.6801 (tmm-80) REVERT: c 248 MET cc_start: 0.9157 (mmp) cc_final: 0.8789 (mmm) REVERT: c 283 HIS cc_start: 0.8597 (OUTLIER) cc_final: 0.8233 (t-170) REVERT: d 67 ASP cc_start: 0.8637 (t0) cc_final: 0.8235 (p0) REVERT: d 255 MET cc_start: 0.7215 (ptt) cc_final: 0.6978 (pmm) REVERT: f 1 MET cc_start: 0.3064 (ttp) cc_final: 0.2032 (tpt) REVERT: f 26 GLU cc_start: 0.8202 (OUTLIER) cc_final: 0.7755 (pm20) REVERT: f 58 MET cc_start: 0.8890 (ppp) cc_final: 0.8443 (ppp) REVERT: f 77 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7466 (pm20) REVERT: f 89 MET cc_start: 0.8112 (tpp) cc_final: 0.7876 (mmm) REVERT: f 390 LEU cc_start: 0.8215 (mm) cc_final: 0.7883 (tt) REVERT: f 416 MET cc_start: 0.8935 (ttt) cc_final: 0.8535 (tmm) REVERT: f 477 MET cc_start: 0.7337 (mmt) cc_final: 0.6692 (mmm) REVERT: f 485 LEU cc_start: 0.7638 (OUTLIER) cc_final: 0.7316 (mt) REVERT: f 634 LYS cc_start: 0.8727 (mttt) cc_final: 0.8379 (mttm) REVERT: f 713 PHE cc_start: 0.9395 (t80) cc_final: 0.8786 (t80) REVERT: f 714 SER cc_start: 0.9527 (m) cc_final: 0.8911 (p) REVERT: f 729 MET cc_start: 0.8340 (OUTLIER) cc_final: 0.8028 (tpp) REVERT: f 744 MET cc_start: 0.8466 (ppp) cc_final: 0.8181 (ppp) REVERT: f 751 TYR cc_start: 0.6548 (m-10) cc_final: 0.6267 (m-10) REVERT: A 138 MET cc_start: 0.8545 (ttp) cc_final: 0.8155 (ptm) REVERT: A 256 MET cc_start: 0.8740 (mmp) cc_final: 0.8355 (mmp) REVERT: A 430 MET cc_start: 0.9135 (mpp) cc_final: 0.8864 (mpp) REVERT: B 186 ASP cc_start: 0.9084 (t0) cc_final: 0.8873 (t0) REVERT: B 187 ILE cc_start: 0.9515 (pp) cc_final: 0.9268 (mm) REVERT: B 298 ASN cc_start: 0.8920 (m-40) cc_final: 0.8670 (m-40) REVERT: B 372 MET cc_start: 0.9091 (pmm) cc_final: 0.8423 (pmm) REVERT: B 412 MET cc_start: 0.9392 (tpp) cc_final: 0.9045 (tpp) REVERT: C 307 ARG cc_start: 0.8491 (OUTLIER) cc_final: 0.7997 (ptt-90) REVERT: D 301 GLN cc_start: 0.6711 (mp10) cc_final: 0.6459 (pm20) REVERT: E 87 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.7807 (mp) REVERT: E 102 MET cc_start: 0.9377 (ttt) cc_final: 0.9164 (mmm) REVERT: E 122 MET cc_start: 0.7053 (mpp) cc_final: 0.6066 (mmm) REVERT: E 207 TYR cc_start: 0.8382 (m-80) cc_final: 0.8094 (m-80) REVERT: E 277 MET cc_start: 0.8989 (tpt) cc_final: 0.8691 (mpp) REVERT: F 248 PHE cc_start: 0.8702 (t80) cc_final: 0.8434 (t80) REVERT: F 422 GLU cc_start: 0.9025 (tp30) cc_final: 0.8623 (tp30) REVERT: G 131 MET cc_start: 0.8881 (mmm) cc_final: 0.8239 (mmm) REVERT: K 32 LYS cc_start: 0.9086 (mmtm) cc_final: 0.8862 (mptt) REVERT: K 118 ASN cc_start: 0.9267 (m-40) cc_final: 0.9060 (m110) REVERT: M 27 MET cc_start: 0.8897 (mmm) cc_final: 0.8527 (mmt) REVERT: M 136 MET cc_start: 0.8787 (OUTLIER) cc_final: 0.7914 (mmt) REVERT: M 150 MET cc_start: 0.7932 (tpp) cc_final: 0.6623 (tpp) REVERT: N 32 ASP cc_start: 0.8742 (t0) cc_final: 0.8537 (t0) REVERT: N 33 LYS cc_start: 0.9214 (mmmt) cc_final: 0.8987 (mttt) REVERT: N 147 MET cc_start: 0.9116 (mtp) cc_final: 0.8901 (mtp) REVERT: O 86 MET cc_start: 0.8971 (tmm) cc_final: 0.8635 (tmm) REVERT: P 131 MET cc_start: 0.8311 (mmm) cc_final: 0.8051 (mmm) REVERT: Q 28 MET cc_start: 0.8796 (OUTLIER) cc_final: 0.8496 (mtp) REVERT: Q 38 MET cc_start: 0.9396 (tpp) cc_final: 0.9160 (mmm) REVERT: Q 49 GLU cc_start: 0.8206 (mm-30) cc_final: 0.7956 (mp0) REVERT: R 100 MET cc_start: 0.8603 (mtm) cc_final: 0.8360 (mtt) REVERT: S 83 MET cc_start: 0.8462 (mtp) cc_final: 0.8224 (mtp) REVERT: T 5 MET cc_start: 0.9045 (mmt) cc_final: 0.8776 (mmp) REVERT: T 70 MET cc_start: 0.8811 (mtp) cc_final: 0.8605 (ttm) REVERT: T 167 ASP cc_start: 0.9082 (t70) cc_final: 0.8742 (t0) REVERT: g 73 THR cc_start: 0.9320 (OUTLIER) cc_final: 0.9073 (t) REVERT: h 69 THR cc_start: 0.9384 (OUTLIER) cc_final: 0.9071 (p) REVERT: h 79 MET cc_start: 0.8373 (ptp) cc_final: 0.7644 (tpt) REVERT: h 112 GLN cc_start: 0.9036 (mt0) cc_final: 0.8730 (mt0) REVERT: h 118 MET cc_start: 0.9454 (ttm) cc_final: 0.9146 (ttm) REVERT: h 203 MET cc_start: 0.8788 (mtm) cc_final: 0.8478 (tpp) REVERT: i 3 ARG cc_start: 0.5450 (ttp-170) cc_final: 0.4477 (ttp80) REVERT: i 25 MET cc_start: 0.9269 (mtt) cc_final: 0.8916 (mmt) REVERT: i 82 ASP cc_start: 0.9033 (t0) cc_final: 0.8665 (t0) REVERT: i 202 ASP cc_start: 0.8677 (m-30) cc_final: 0.7981 (p0) REVERT: j 3 TYR cc_start: 0.4228 (OUTLIER) cc_final: 0.2882 (m-80) REVERT: j 71 MET cc_start: 0.8590 (tpp) cc_final: 0.8284 (tmm) REVERT: j 211 MET cc_start: 0.7256 (tpp) cc_final: 0.7044 (tpt) REVERT: k 78 MET cc_start: 0.8732 (ppp) cc_final: 0.8420 (ppp) REVERT: k 162 PHE cc_start: 0.7050 (t80) cc_final: 0.6666 (t80) REVERT: l 41 LYS cc_start: 0.8710 (mttp) cc_final: 0.7578 (mtmm) REVERT: l 180 MET cc_start: 0.8802 (mmm) cc_final: 0.8361 (tpp) REVERT: m 40 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.7686 (ppt-90) REVERT: m 75 MET cc_start: 0.8824 (mtm) cc_final: 0.8598 (ttm) REVERT: n 116 MET cc_start: 0.4770 (mtt) cc_final: 0.4180 (mmm) REVERT: n 120 MET cc_start: 0.9134 (ttm) cc_final: 0.8789 (ttm) REVERT: n 147 MET cc_start: 0.8339 (mmt) cc_final: 0.7841 (mmt) REVERT: o 64 GLU cc_start: 0.9030 (tm-30) cc_final: 0.8624 (tm-30) REVERT: o 146 MET cc_start: 0.8010 (mmm) cc_final: 0.7615 (mmm) REVERT: o 147 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8690 (tp30) REVERT: p 106 GLU cc_start: 0.8872 (mp0) cc_final: 0.8399 (mp0) REVERT: r 67 GLU cc_start: 0.9320 (tt0) cc_final: 0.8877 (tp30) REVERT: r 81 LYS cc_start: 0.9726 (tptt) cc_final: 0.9418 (mmmm) REVERT: r 97 MET cc_start: 0.8331 (mmm) cc_final: 0.8021 (mmm) REVERT: t 5 MET cc_start: 0.8814 (mmt) cc_final: 0.8561 (mmp) REVERT: t 50 MET cc_start: 0.8687 (ptt) cc_final: 0.8349 (ptt) REVERT: t 96 MET cc_start: 0.9400 (mmm) cc_final: 0.8671 (mmm) REVERT: t 110 MET cc_start: 0.8742 (mpp) cc_final: 0.8529 (mpp) REVERT: t 180 ASP cc_start: 0.8969 (t0) cc_final: 0.8711 (t0) outliers start: 242 outliers final: 186 residues processed: 892 average time/residue: 0.8245 time to fit residues: 1286.0886 Evaluate side-chains 862 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 660 time to evaluate : 8.590 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 100 ILE Chi-restraints excluded: chain U residue 130 LEU Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 507 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain U residue 883 ARG Chi-restraints excluded: chain U residue 924 LEU Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 134 PHE Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 164 GLU Chi-restraints excluded: chain V residue 181 TYR Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 276 PHE Chi-restraints excluded: chain W residue 230 MET Chi-restraints excluded: chain W residue 309 PHE Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain W residue 388 GLU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 185 LYS Chi-restraints excluded: chain X residue 210 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain X residue 395 LYS Chi-restraints excluded: chain Y residue 53 TYR Chi-restraints excluded: chain Y residue 105 MET Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 184 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 250 TYR Chi-restraints excluded: chain Z residue 258 VAL Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain Z residue 261 TYR Chi-restraints excluded: chain a residue 92 VAL Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 343 LEU Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 164 ASP Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain c residue 200 TYR Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 283 HIS Chi-restraints excluded: chain d residue 256 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 59 GLU Chi-restraints excluded: chain e residue 67 MET Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 77 GLU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 289 VAL Chi-restraints excluded: chain f residue 473 ASN Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 729 MET Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 762 VAL Chi-restraints excluded: chain f residue 803 PHE Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 846 VAL Chi-restraints excluded: chain f residue 870 THR Chi-restraints excluded: chain A residue 49 GLU Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 144 LEU Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 107 ASP Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 140 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 230 MET Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 237 MET Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain C residue 307 ARG Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 351 LYS Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 132 TYR Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 265 ASP Chi-restraints excluded: chain E residue 275 MET Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 338 LEU Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 236 ASP Chi-restraints excluded: chain H residue 8 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 109 GLN Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 159 ASN Chi-restraints excluded: chain K residue 9 ASP Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain L residue 92 CYS Chi-restraints excluded: chain L residue 185 ASN Chi-restraints excluded: chain M residue 54 LEU Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain O residue 63 LEU Chi-restraints excluded: chain O residue 138 PHE Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 28 MET Chi-restraints excluded: chain Q residue 74 GLU Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 84 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 229 PHE Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 52 LEU Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain o residue 157 GLU Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 34 MET Chi-restraints excluded: chain p residue 137 VAL Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 786 optimal weight: 5.9990 chunk 1266 optimal weight: 10.0000 chunk 772 optimal weight: 9.9990 chunk 600 optimal weight: 7.9990 chunk 880 optimal weight: 10.0000 chunk 1328 optimal weight: 1.9990 chunk 1222 optimal weight: 5.9990 chunk 1057 optimal weight: 0.0980 chunk 109 optimal weight: 10.0000 chunk 816 optimal weight: 0.7980 chunk 648 optimal weight: 30.0000 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 826 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 241 HIS D 65 GLN ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 224 ASN ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 97 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8528 moved from start: 0.4802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 107024 Z= 0.198 Angle : 0.704 17.774 144733 Z= 0.354 Chirality : 0.044 0.232 16452 Planarity : 0.004 0.120 18718 Dihedral : 6.414 111.342 14873 Min Nonbonded Distance : 1.924 Molprobity Statistics. All-atom Clashscore : 14.85 Ramachandran Plot: Outliers : 0.20 % Allowed : 8.95 % Favored : 90.85 % Rotamer: Outliers : 1.90 % Allowed : 14.62 % Favored : 83.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.27 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.76 (0.08), residues: 13386 helix: 0.91 (0.07), residues: 5995 sheet: -0.33 (0.12), residues: 1926 loop : -2.25 (0.08), residues: 5465 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP c 225 HIS 0.009 0.001 HIS c 115 PHE 0.027 0.001 PHE d 199 TYR 0.036 0.001 TYR W 174 ARG 0.011 0.000 ARG Y 192 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26772 Ramachandran restraints generated. 13386 Oldfield, 0 Emsley, 13386 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 890 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 677 time to evaluate : 8.870 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 137 MET cc_start: 0.9109 (tpp) cc_final: 0.8864 (tpp) REVERT: U 185 MET cc_start: 0.8993 (tpt) cc_final: 0.8643 (mmt) REVERT: U 351 MET cc_start: 0.8857 (tpt) cc_final: 0.8631 (tpt) REVERT: U 654 MET cc_start: 0.8975 (mmm) cc_final: 0.8498 (mmm) REVERT: U 695 MET cc_start: 0.9112 (mtp) cc_final: 0.8361 (mmm) REVERT: U 883 ARG cc_start: 0.8865 (OUTLIER) cc_final: 0.8481 (ttt-90) REVERT: V 142 GLU cc_start: 0.9329 (mp0) cc_final: 0.8691 (tt0) REVERT: V 176 MET cc_start: 0.8954 (mmp) cc_final: 0.8710 (mmm) REVERT: V 201 ARG cc_start: 0.9128 (mtt180) cc_final: 0.8567 (mtp-110) REVERT: V 309 MET cc_start: 0.9399 (tpp) cc_final: 0.9128 (tpp) REVERT: V 463 MET cc_start: 0.8013 (pmm) cc_final: 0.7778 (pmm) REVERT: V 494 MET cc_start: 0.8847 (tpp) cc_final: 0.8634 (tpp) REVERT: W 1 MET cc_start: 0.7690 (ppp) cc_final: 0.7412 (ptm) REVERT: W 28 LEU cc_start: 0.9425 (tt) cc_final: 0.9187 (mt) REVERT: W 312 MET cc_start: 0.4820 (tpp) cc_final: 0.3754 (tpp) REVERT: W 315 MET cc_start: 0.4325 (ppp) cc_final: 0.2369 (ptp) REVERT: W 324 TYR cc_start: 0.8104 (m-80) cc_final: 0.7785 (t80) REVERT: W 378 MET cc_start: 0.9286 (ttp) cc_final: 0.8578 (ptp) REVERT: X 185 LYS cc_start: 0.9329 (OUTLIER) cc_final: 0.9008 (ttmt) REVERT: Z 78 MET cc_start: 0.9367 (tpp) cc_final: 0.9061 (tpp) REVERT: Z 81 MET cc_start: 0.8518 (mtt) cc_final: 0.7705 (mtt) REVERT: Z 228 TYR cc_start: 0.8318 (p90) cc_final: 0.7774 (p90) REVERT: Z 261 TYR cc_start: 0.8267 (OUTLIER) cc_final: 0.7533 (m-10) REVERT: a 280 MET cc_start: 0.9097 (mpp) cc_final: 0.8815 (pmm) REVERT: b 107 MET cc_start: 0.8231 (mpp) cc_final: 0.7927 (ptp) REVERT: b 145 GLU cc_start: 0.6933 (OUTLIER) cc_final: 0.6673 (pm20) REVERT: c 57 MET cc_start: 0.9006 (ttp) cc_final: 0.8799 (ptm) REVERT: c 71 ASP cc_start: 0.9377 (t0) cc_final: 0.8901 (m-30) REVERT: c 95 MET cc_start: 0.9458 (tpt) cc_final: 0.9094 (tpt) REVERT: c 104 ARG cc_start: 0.7267 (tmm-80) cc_final: 0.6783 (tmm-80) REVERT: c 248 MET cc_start: 0.9155 (mmp) cc_final: 0.8787 (mmm) REVERT: c 283 HIS cc_start: 0.8539 (OUTLIER) cc_final: 0.8203 (t-170) REVERT: d 67 ASP cc_start: 0.8630 (t0) cc_final: 0.8224 (p0) REVERT: d 255 MET cc_start: 0.7273 (ptt) cc_final: 0.7020 (pmm) REVERT: f 1 MET cc_start: 0.3180 (ttp) cc_final: 0.2113 (tpt) REVERT: f 26 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7746 (pm20) REVERT: f 58 MET cc_start: 0.8871 (ppp) cc_final: 0.8418 (ppp) REVERT: f 77 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7464 (pm20) REVERT: f 89 MET cc_start: 0.8063 (tpp) cc_final: 0.7590 (tpp) REVERT: f 133 MET cc_start: 0.7996 (tmm) cc_final: 0.7516 (tmm) REVERT: f 390 LEU cc_start: 0.8206 (mm) cc_final: 0.7883 (tt) REVERT: f 416 MET cc_start: 0.8922 (ttt) cc_final: 0.8521 (tmm) REVERT: f 477 MET cc_start: 0.7323 (mmt) cc_final: 0.6667 (mmm) REVERT: f 485 LEU cc_start: 0.7665 (OUTLIER) cc_final: 0.7345 (mt) REVERT: f 634 LYS cc_start: 0.8741 (mttt) cc_final: 0.8404 (mttm) REVERT: f 713 PHE cc_start: 0.9390 (t80) cc_final: 0.8794 (t80) REVERT: f 714 SER cc_start: 0.9543 (m) cc_final: 0.8937 (p) REVERT: f 729 MET cc_start: 0.8381 (OUTLIER) cc_final: 0.8083 (tpp) REVERT: f 744 MET cc_start: 0.8414 (ppp) cc_final: 0.8124 (ppp) REVERT: f 751 TYR cc_start: 0.6584 (m-10) cc_final: 0.6306 (m-10) REVERT: A 138 MET cc_start: 0.8552 (ttp) cc_final: 0.8152 (ptm) REVERT: A 430 MET cc_start: 0.9126 (mpp) cc_final: 0.8870 (mpp) REVERT: B 186 ASP cc_start: 0.9075 (t0) cc_final: 0.8853 (t0) REVERT: B 187 ILE cc_start: 0.9502 (pp) cc_final: 0.9261 (mm) REVERT: B 298 ASN cc_start: 0.8814 (m-40) cc_final: 0.8610 (m-40) REVERT: B 372 MET cc_start: 0.9108 (pmm) cc_final: 0.8437 (pmm) REVERT: B 412 MET cc_start: 0.9387 (tpp) cc_final: 0.9034 (tpp) REVERT: C 307 ARG cc_start: 0.8483 (OUTLIER) cc_final: 0.7990 (ptt-90) REVERT: E 1 MET cc_start: 0.6479 (tmm) cc_final: 0.6038 (tmm) REVERT: E 50 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.8047 (mm) REVERT: E 87 LEU cc_start: 0.8118 (OUTLIER) cc_final: 0.7755 (mp) REVERT: E 102 MET cc_start: 0.9379 (ttt) cc_final: 0.9163 (mmm) REVERT: E 122 MET cc_start: 0.7121 (mpp) cc_final: 0.6143 (mmm) REVERT: E 207 TYR cc_start: 0.8396 (m-80) cc_final: 0.8196 (m-80) REVERT: E 277 MET cc_start: 0.8952 (tpt) cc_final: 0.8445 (mpp) REVERT: F 248 PHE cc_start: 0.8702 (t80) cc_final: 0.8453 (t80) REVERT: G 131 MET cc_start: 0.8873 (mmm) cc_final: 0.8216 (mmm) REVERT: I 72 MET cc_start: 0.8725 (mmm) cc_final: 0.8507 (mmm) REVERT: K 118 ASN cc_start: 0.9262 (m-40) cc_final: 0.9057 (m110) REVERT: M 27 MET cc_start: 0.8889 (mmm) cc_final: 0.8534 (mmt) REVERT: M 136 MET cc_start: 0.8779 (OUTLIER) cc_final: 0.7977 (mmt) REVERT: M 150 MET cc_start: 0.7866 (tpp) cc_final: 0.6596 (tpp) REVERT: N 32 ASP cc_start: 0.8737 (t0) cc_final: 0.8535 (t0) REVERT: N 33 LYS cc_start: 0.9219 (mmmt) cc_final: 0.8996 (mttt) REVERT: N 147 MET cc_start: 0.9097 (mtp) cc_final: 0.8881 (mtp) REVERT: O 86 MET cc_start: 0.8976 (tmm) cc_final: 0.8639 (tmm) REVERT: P 131 MET cc_start: 0.8313 (mmm) cc_final: 0.8036 (mmm) REVERT: Q 38 MET cc_start: 0.9384 (tpp) cc_final: 0.9159 (mmm) REVERT: Q 49 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7985 (mp0) REVERT: S 83 MET cc_start: 0.8452 (mtp) cc_final: 0.8203 (mtp) REVERT: S 158 MET cc_start: 0.8472 (mtp) cc_final: 0.8052 (mtm) REVERT: T 5 MET cc_start: 0.9049 (mmt) cc_final: 0.8692 (mmp) REVERT: T 167 ASP cc_start: 0.9086 (t70) cc_final: 0.8821 (t0) REVERT: g 73 THR cc_start: 0.9330 (OUTLIER) cc_final: 0.9082 (t) REVERT: g 80 MET cc_start: 0.7676 (mmm) cc_final: 0.7466 (mmm) REVERT: h 69 THR cc_start: 0.9390 (OUTLIER) cc_final: 0.9077 (p) REVERT: h 79 MET cc_start: 0.8358 (ptp) cc_final: 0.7623 (tpt) REVERT: h 112 GLN cc_start: 0.9019 (mt0) cc_final: 0.8703 (mt0) REVERT: h 118 MET cc_start: 0.9455 (ttm) cc_final: 0.9145 (ttm) REVERT: h 203 MET cc_start: 0.8804 (mtm) cc_final: 0.8525 (tpp) REVERT: i 3 ARG cc_start: 0.5481 (ttp-170) cc_final: 0.4482 (ttp80) REVERT: i 25 MET cc_start: 0.9269 (mtt) cc_final: 0.8918 (mmt) REVERT: i 82 ASP cc_start: 0.9041 (t0) cc_final: 0.8702 (t0) REVERT: i 202 ASP cc_start: 0.8672 (m-30) cc_final: 0.7961 (p0) REVERT: j 3 TYR cc_start: 0.4174 (OUTLIER) cc_final: 0.2778 (m-80) REVERT: j 71 MET cc_start: 0.8585 (tpp) cc_final: 0.8271 (tmm) REVERT: j 211 MET cc_start: 0.7237 (tpp) cc_final: 0.7032 (tpt) REVERT: k 78 MET cc_start: 0.8763 (ppp) cc_final: 0.8441 (ppp) REVERT: k 162 PHE cc_start: 0.7085 (t80) cc_final: 0.6676 (t80) REVERT: l 41 LYS cc_start: 0.8686 (mttp) cc_final: 0.7512 (mtmm) REVERT: l 46 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8541 (pp) REVERT: l 180 MET cc_start: 0.8773 (mmm) cc_final: 0.8370 (tpp) REVERT: m 40 ARG cc_start: 0.8462 (OUTLIER) cc_final: 0.7802 (ppt-90) REVERT: m 75 MET cc_start: 0.8835 (mtm) cc_final: 0.8624 (ttm) REVERT: n 116 MET cc_start: 0.5594 (mtt) cc_final: 0.5244 (mmm) REVERT: n 120 MET cc_start: 0.9121 (ttm) cc_final: 0.8789 (ttm) REVERT: n 147 MET cc_start: 0.8296 (mmt) cc_final: 0.7800 (mmt) REVERT: o 64 GLU cc_start: 0.9051 (tm-30) cc_final: 0.8652 (tm-30) REVERT: o 146 MET cc_start: 0.8001 (mmm) cc_final: 0.7631 (mmm) REVERT: o 147 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8685 (tp30) REVERT: p 106 GLU cc_start: 0.8880 (mp0) cc_final: 0.8406 (mp0) REVERT: r 67 GLU cc_start: 0.9332 (tt0) cc_final: 0.8870 (tp30) REVERT: r 97 MET cc_start: 0.8398 (mmm) cc_final: 0.8109 (mmm) REVERT: t 5 MET cc_start: 0.8826 (mmt) cc_final: 0.8504 (mmp) REVERT: t 50 MET cc_start: 0.8662 (ptt) cc_final: 0.8318 (ptt) REVERT: t 96 MET cc_start: 0.9392 (mmm) cc_final: 0.8681 (mmm) REVERT: t 110 MET cc_start: 0.8723 (mpp) cc_final: 0.8522 (mpp) REVERT: t 180 ASP cc_start: 0.8919 (t0) cc_final: 0.8685 (t0) outliers start: 213 outliers final: 179 residues processed: 855 average time/residue: 0.8231 time to fit residues: 1234.0530 Evaluate side-chains 856 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 659 time to evaluate : 8.641 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 100 ILE Chi-restraints excluded: chain U residue 130 LEU Chi-restraints excluded: chain U residue 181 LEU Chi-restraints excluded: chain U residue 417 LYS Chi-restraints excluded: chain U residue 486 MET Chi-restraints excluded: chain U residue 507 VAL Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain U residue 856 VAL Chi-restraints excluded: chain U residue 883 ARG Chi-restraints excluded: chain U residue 924 LEU Chi-restraints excluded: chain U residue 925 VAL Chi-restraints excluded: chain V residue 134 PHE Chi-restraints excluded: chain V residue 135 LEU Chi-restraints excluded: chain V residue 157 THR Chi-restraints excluded: chain V residue 164 GLU Chi-restraints excluded: chain V residue 181 TYR Chi-restraints excluded: chain V residue 224 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 264 TYR Chi-restraints excluded: chain V residue 276 PHE Chi-restraints excluded: chain W residue 309 PHE Chi-restraints excluded: chain W residue 338 THR Chi-restraints excluded: chain W residue 388 GLU Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain W residue 445 LEU Chi-restraints excluded: chain X residue 72 TYR Chi-restraints excluded: chain X residue 80 ILE Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 185 LYS Chi-restraints excluded: chain X residue 210 LEU Chi-restraints excluded: chain X residue 342 PHE Chi-restraints excluded: chain X residue 394 ASP Chi-restraints excluded: chain X residue 395 LYS Chi-restraints excluded: chain Y residue 192 ARG Chi-restraints excluded: chain Y residue 194 PHE Chi-restraints excluded: chain Y residue 236 LEU Chi-restraints excluded: chain Z residue 16 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain Z residue 118 ASN Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 187 LEU Chi-restraints excluded: chain Z residue 234 PHE Chi-restraints excluded: chain Z residue 250 TYR Chi-restraints excluded: chain Z residue 258 VAL Chi-restraints excluded: chain Z residue 260 VAL Chi-restraints excluded: chain Z residue 261 TYR Chi-restraints excluded: chain a residue 112 ILE Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 163 TYR Chi-restraints excluded: chain a residue 210 VAL Chi-restraints excluded: chain a residue 343 LEU Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 164 ASP Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 43 LYS Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 69 VAL Chi-restraints excluded: chain c residue 72 VAL Chi-restraints excluded: chain c residue 157 ILE Chi-restraints excluded: chain c residue 200 TYR Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain c residue 283 HIS Chi-restraints excluded: chain d residue 256 ILE Chi-restraints excluded: chain d residue 257 VAL Chi-restraints excluded: chain e residue 47 ASN Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain e residue 59 GLU Chi-restraints excluded: chain e residue 67 MET Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 77 GLU Chi-restraints excluded: chain f residue 239 TYR Chi-restraints excluded: chain f residue 289 VAL Chi-restraints excluded: chain f residue 473 ASN Chi-restraints excluded: chain f residue 485 LEU Chi-restraints excluded: chain f residue 583 VAL Chi-restraints excluded: chain f residue 694 LEU Chi-restraints excluded: chain f residue 729 MET Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 762 VAL Chi-restraints excluded: chain f residue 803 PHE Chi-restraints excluded: chain f residue 806 VAL Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 846 VAL Chi-restraints excluded: chain f residue 870 THR Chi-restraints excluded: chain A residue 49 GLU Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 98 CYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 233 THR Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 295 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 53 THR Chi-restraints excluded: chain B residue 144 LEU Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 167 THR Chi-restraints excluded: chain B residue 183 THR Chi-restraints excluded: chain B residue 192 ASN Chi-restraints excluded: chain B residue 255 LEU Chi-restraints excluded: chain B residue 281 ILE Chi-restraints excluded: chain B residue 314 ASN Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 404 LEU Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 89 VAL Chi-restraints excluded: chain C residue 107 ASP Chi-restraints excluded: chain C residue 119 ASP Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 230 MET Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 236 VAL Chi-restraints excluded: chain C residue 237 MET Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain C residue 307 ARG Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 235 PHE Chi-restraints excluded: chain D residue 240 LEU Chi-restraints excluded: chain D residue 272 THR Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 303 VAL Chi-restraints excluded: chain D residue 305 VAL Chi-restraints excluded: chain D residue 351 LYS Chi-restraints excluded: chain D residue 410 ASP Chi-restraints excluded: chain E residue 50 LEU Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 113 ARG Chi-restraints excluded: chain E residue 132 TYR Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 265 ASP Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 150 LEU Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 61 LEU Chi-restraints excluded: chain G residue 66 VAL Chi-restraints excluded: chain G residue 67 THR Chi-restraints excluded: chain G residue 175 SER Chi-restraints excluded: chain G residue 236 ASP Chi-restraints excluded: chain H residue 8 PHE Chi-restraints excluded: chain I residue 8 ARG Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 82 ASP Chi-restraints excluded: chain I residue 109 GLN Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 7 ILE Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain J residue 121 SER Chi-restraints excluded: chain K residue 9 ASP Chi-restraints excluded: chain K residue 162 PHE Chi-restraints excluded: chain L residue 92 CYS Chi-restraints excluded: chain L residue 130 VAL Chi-restraints excluded: chain L residue 185 ASN Chi-restraints excluded: chain M residue 54 LEU Chi-restraints excluded: chain M residue 136 MET Chi-restraints excluded: chain M residue 158 TYR Chi-restraints excluded: chain N residue 39 ASP Chi-restraints excluded: chain O residue 63 LEU Chi-restraints excluded: chain O residue 138 PHE Chi-restraints excluded: chain O residue 215 LYS Chi-restraints excluded: chain P residue 189 ILE Chi-restraints excluded: chain Q residue 74 GLU Chi-restraints excluded: chain R residue 102 CYS Chi-restraints excluded: chain S residue 164 VAL Chi-restraints excluded: chain T residue 179 ARG Chi-restraints excluded: chain g residue 73 THR Chi-restraints excluded: chain h residue 69 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 109 GLN Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain k residue 12 VAL Chi-restraints excluded: chain k residue 84 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 229 PHE Chi-restraints excluded: chain l residue 46 LEU Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 52 LEU Chi-restraints excluded: chain m residue 158 TYR Chi-restraints excluded: chain m residue 200 VAL Chi-restraints excluded: chain m residue 219 LEU Chi-restraints excluded: chain n residue 9 ASP Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain n residue 142 THR Chi-restraints excluded: chain o residue 138 PHE Chi-restraints excluded: chain o residue 157 GLU Chi-restraints excluded: chain p residue 12 MET Chi-restraints excluded: chain p residue 34 MET Chi-restraints excluded: chain p residue 137 VAL Chi-restraints excluded: chain q residue 2 GLU Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain t residue 49 THR Chi-restraints excluded: chain t residue 117 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1333 random chunks: chunk 839 optimal weight: 6.9990 chunk 1126 optimal weight: 9.9990 chunk 323 optimal weight: 7.9990 chunk 975 optimal weight: 10.0000 chunk 156 optimal weight: 0.0870 chunk 293 optimal weight: 10.0000 chunk 1059 optimal weight: 7.9990 chunk 443 optimal weight: 0.0030 chunk 1087 optimal weight: 10.0000 chunk 134 optimal weight: 8.9990 chunk 195 optimal weight: 0.0670 overall best weight: 3.0310 ------------------------------------------------------------------------------- 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 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 349 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 62 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 252 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 677 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 826 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 301 GLN ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 224 ASN ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3492 r_free = 0.3492 target = 0.042884 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3091 r_free = 0.3091 target = 0.031567 restraints weight = 835341.665| |-----------------------------------------------------------------------------| r_work (start): 0.3021 rms_B_bonded: 5.30 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3021 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3021 r_free = 0.3021 target_work(ls_wunit_k1) = 0.030 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3018 r_free = 0.3018 target_work(ls_wunit_k1) = 0.030 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.3018 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8666 moved from start: 0.4903 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 107024 Z= 0.197 Angle : 0.699 16.454 144733 Z= 0.351 Chirality : 0.044 0.254 16452 Planarity : 0.004 0.116 18718 Dihedral : 6.335 112.112 14873 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.98 % Favored : 90.83 % Rotamer: Outliers : 1.90 % Allowed : 14.74 % Favored : 83.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.13 % Twisted Proline : 1.06 % Twisted General : 0.10 % 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: -0.71 (0.08), residues: 13386 helix: 0.95 (0.07), residues: 6010 sheet: -0.33 (0.12), residues: 1925 loop : -2.21 (0.08), residues: 5451 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP c 225 HIS 0.009 0.001 HIS c 115 PHE 0.027 0.001 PHE d 199 TYR 0.035 0.001 TYR W 174 ARG 0.013 0.000 ARG Y 32 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 29030.26 seconds wall clock time: 508 minutes 27.66 seconds (30507.66 seconds total)