Starting phenix.real_space_refine on Thu Mar 21 10:59:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qyb_14211/03_2024/7qyb_14211_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qyb_14211/03_2024/7qyb_14211.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qyb_14211/03_2024/7qyb_14211.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qyb_14211/03_2024/7qyb_14211.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qyb_14211/03_2024/7qyb_14211_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qyb_14211/03_2024/7qyb_14211_updated.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 14 5.49 5 Mg 5 5.21 5 S 607 5.16 5 C 66318 2.51 5 N 18049 2.21 5 O 20043 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 GLU 416": "OE1" <-> "OE2" 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 "X TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 137": "NH1" <-> "NH2" Residue "Y ARG 176": "NH1" <-> "NH2" Residue "Y ARG 177": "NH1" <-> "NH2" Residue "Y ARG 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 "c ASP 279": "OD1" <-> "OD2" 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 GLU 411": "OE1" <-> "OE2" 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 "H TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "K PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 232": "OE1" <-> "OE2" 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 ASP 9": "OD1" <-> "OD2" 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: 105037 Number of models: 1 Model: "" Number of chains: 52 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: {'PTRANS': 8, 'TRANS': 447} Chain: "X" Number of atoms: 3009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3009 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 369} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2276 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2276 Classifications: {'peptide': 286} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 276} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 2260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2260 Classifications: {'peptide': 287} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 276} Chain: "d" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2116 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 245} Chain: "e" Number of atoms: 334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 334 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 38} Chain breaks: 1 Chain: "f" Number of atoms: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'PTRANS': 34, 'TRANS': 854} Chain: "A" Number of atoms: 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: {'PTRANS': 17, 'TRANS': 362} Chain: "E" Number of atoms: 3097 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 3097 Classifications: {'peptide': 389} Link IDs: {'PTRANS': 19, 'TRANS': 369} Chain: "F" Number of atoms: 3098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 395, 3098 Classifications: {'peptide': 395} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 17, 'TRANS': 377} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 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: {'PTRANS': 8, 'TRANS': 230} 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: {'PTRANS': 10, 'TRANS': 219} 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: {'PTRANS': 5, 'TRANS': 242} 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: {'PTRANS': 7, 'TRANS': 220} 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: 41.14, per 1000 atoms: 0.39 Number of scatterers: 105037 At special positions: 0 Unit cell: (337.02, 204.13, 209.61, 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 20043 8.00 N 18049 7.00 C 66318 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: 30.76 Conformation dependent library (CDL) restraints added in 15.0 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: 25190 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: 49.27 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: 3.570A 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: 3.550A 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: 5.216A pdb=" N ASN U 32 " --> pdb=" O ASN U 28 " (cutoff:3.500A) removed outlier: 6.158A 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: 4.216A pdb=" N SER U 41 " --> pdb=" O GLU U 37 " (cutoff:3.500A) Processing helix chain 'U' and resid 43 through 51 removed outlier: 3.544A 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: 4.435A 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: 3.766A 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: 3.568A pdb=" N VAL U 113 " --> pdb=" O THR U 109 " (cutoff:3.500A) removed outlier: 3.588A 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: 3.570A 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: 4.003A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 3.721A 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: 3.621A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) removed outlier: 5.328A 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: 3.771A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 3.736A 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: 3.862A pdb=" N TYR U 246 " --> pdb=" O LEU U 242 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N PHE U 250 " --> pdb=" O TYR U 246 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 270 removed outlier: 3.725A 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: 4.317A pdb=" N ASN U 346 " --> pdb=" O LEU U 342 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 360 removed outlier: 4.512A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.992A 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: 4.112A 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: 5.978A 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: 3.956A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N HIS U 412 " --> pdb=" O LEU U 408 " (cutoff:3.500A) Processing helix chain 'U' and resid 416 through 427 removed outlier: 4.472A 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) Processing helix chain 'U' and resid 435 through 451 removed outlier: 4.081A 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: 3.608A 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: 3.881A 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: 3.511A 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: 3.657A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.694A 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: 5.792A 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: 4.724A 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: 4.384A 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: 3.713A pdb=" N CYS U 660 " --> pdb=" O LEU U 656 " (cutoff:3.500A) removed outlier: 4.849A 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: 3.613A 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: 3.985A 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: 3.605A 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: 3.838A 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: 4.953A 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: 3.601A 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: 3.621A 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: 4.185A 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: 5.772A 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: 3.722A 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: 4.664A 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: 3.812A 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: 6.900A 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: 3.608A pdb=" N TYR V 211 " --> pdb=" O ALA V 207 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 4.498A 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: 3.693A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 4.025A 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: 5.420A 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: 6.692A 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: 3.936A 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: 5.166A 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: 3.510A 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: 4.133A 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: 3.732A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 3.612A 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: 5.348A 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: 5.604A 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: 3.864A 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: 3.814A 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: 5.040A pdb=" N ASN W 84 " --> pdb=" O TRP W 80 " (cutoff:3.500A) Processing helix chain 'W' and resid 97 through 113 removed outlier: 3.840A pdb=" N MET W 104 " --> pdb=" O ALA W 100 " (cutoff:3.500A) removed outlier: 4.779A 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: 4.673A 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: 5.118A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N THR W 173 " --> pdb=" O LEU W 169 " (cutoff:3.500A) Processing helix chain 'W' and resid 179 through 197 removed outlier: 4.731A 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: 4.113A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 5.548A 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: 4.315A 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: 4.014A 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: 4.927A 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: 3.670A 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: 4.046A 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: 5.375A 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: 3.799A pdb=" N ALA W 277 " --> pdb=" O TYR W 273 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 292 removed outlier: 3.651A 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: 6.360A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 4.167A 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: 3.847A pdb=" N ARG W 364 " --> pdb=" O GLU W 360 " (cutoff:3.500A) removed outlier: 3.812A 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: 3.789A pdb=" N LEU W 424 " --> pdb=" O ASP W 420 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N TRP W 428 " --> pdb=" O LEU W 424 " (cutoff:3.500A) removed outlier: 3.652A 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: 3.694A 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: 4.664A 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: 4.414A pdb=" N SER X 79 " --> pdb=" O PRO X 75 " (cutoff:3.500A) removed outlier: 4.683A 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: 5.309A 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: 4.598A 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 144 through 161 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: 5.041A 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: 5.898A pdb=" N ALA X 208 " --> pdb=" O PRO X 204 " (cutoff:3.500A) removed outlier: 3.886A 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: 3.782A 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: 4.134A 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: 4.081A 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: 3.551A 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: 5.016A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 4.179A 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: 3.705A 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: 3.905A 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: 5.732A 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: 6.839A 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: 4.031A 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: 4.995A 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: 3.589A 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: 3.852A 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: 4.550A pdb=" N ASN Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) Processing helix chain 'Y' and resid 52 through 60 removed outlier: 4.597A pdb=" N ALA Y 56 " --> pdb=" O PRO Y 52 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 92 removed outlier: 4.153A 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: 3.575A 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: 3.889A 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: 3.665A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.854A 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: 5.913A pdb=" N ASN Y 178 " --> pdb=" O TRP Y 174 " (cutoff:3.500A) removed outlier: 4.215A 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: 5.003A 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: 3.796A pdb=" N SER Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N MET Y 228 " --> pdb=" O VAL Y 224 " (cutoff:3.500A) removed outlier: 4.870A 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: 3.789A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.561A 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: 4.998A pdb=" N ASP Y 285 " --> pdb=" O GLU Y 281 " (cutoff:3.500A) Processing helix chain 'Y' and resid 292 through 310 removed outlier: 3.859A 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: 3.609A 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: 3.705A 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: 4.624A 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: 4.395A 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: 5.232A 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: 3.855A 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: 6.738A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 3.623A 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: 3.534A 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: 3.727A 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: 3.588A 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: 4.158A 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: 4.000A 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: 3.628A 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: 4.161A 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: 3.567A 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: 3.661A pdb=" N LEU a 121 " --> pdb=" O ALA a 117 " (cutoff:3.500A) removed outlier: 3.995A 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: 3.973A 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: 4.656A 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: 4.233A pdb=" N PHE a 282 " --> pdb=" O MET a 278 " (cutoff:3.500A) removed outlier: 3.800A 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: 4.246A 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: 3.568A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.503A 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: 6.445A 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: 4.193A 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: 5.022A 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: 3.601A 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: 3.935A 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: 3.797A 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: 3.596A 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: 3.522A 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: 3.557A 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: 3.663A 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: 5.425A 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: 4.571A 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: 4.224A 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: 4.100A pdb=" N LYS c 246 " --> pdb=" O GLU c 242 " (cutoff:3.500A) removed outlier: 3.907A 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: 3.524A 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: 5.230A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 4.671A 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: 5.457A 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: 4.586A pdb=" N GLY c 182 " --> pdb=" O SER c 179 " (cutoff:3.500A) removed outlier: 4.560A 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: 5.848A 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: 3.713A 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: 3.592A 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: 4.072A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 156 removed outlier: 4.231A 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: 4.212A 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 203 through 213 removed outlier: 4.522A pdb=" N THR d 207 " --> pdb=" O PRO d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 238 through 255 removed outlier: 3.772A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 4.462A 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: 4.698A 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: 3.748A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N SER f 46 " --> pdb=" O GLU f 42 " (cutoff:3.500A) removed outlier: 3.571A 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: 4.847A 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: 4.752A 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: 6.087A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.399A 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: 4.511A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.233A 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: 3.671A pdb=" N TYR f 158 " --> pdb=" O TRP f 154 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N VAL f 159 " --> pdb=" O GLY f 155 " (cutoff:3.500A) removed outlier: 4.084A 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: 3.695A 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: 3.793A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 209 removed outlier: 4.392A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 3.959A 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: 3.604A pdb=" N ILE f 221 " --> pdb=" O LEU f 217 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.667A 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: 4.335A 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: 4.570A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.610A 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 282 through 294 removed outlier: 5.994A pdb=" N LYS f 286 " --> pdb=" O PHE f 282 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.293A 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: 4.621A 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: 3.947A 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: 5.909A pdb=" N ASN f 355 " --> pdb=" O THR f 351 " (cutoff:3.500A) removed outlier: 5.590A 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: 4.232A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 4.102A 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: 4.391A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.277A 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: 4.431A 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: 4.037A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N TYR f 434 " --> pdb=" O ASP f 430 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.580A 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: 3.752A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.916A 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: 4.559A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.102A 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: 4.312A 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: 3.794A 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: 4.717A 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: 3.957A 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: 3.755A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 4.012A 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: 3.624A 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 644 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: 7.344A 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: 3.722A 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: 3.511A 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: 3.996A 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: 3.966A 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: 4.588A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) removed outlier: 4.043A 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: 5.105A 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: 4.224A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.297A 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: 3.724A pdb=" N TYR A 36 " --> pdb=" O LEU A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 39 through 64 removed outlier: 5.449A 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: 4.412A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU A 49 " --> pdb=" O ILE A 45 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASN A 60 " --> pdb=" O LEU A 56 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 85 removed outlier: 3.883A pdb=" N ASP A 83 " --> pdb=" O ASP A 79 " (cutoff:3.500A) removed outlier: 4.735A 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: 3.721A 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: 3.582A 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: 5.045A 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: 3.500A pdb=" N ARG A 232 " --> pdb=" O ALA A 228 " (cutoff:3.500A) removed outlier: 3.596A 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: 4.472A 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: 3.595A pdb=" N LEU A 260 " --> pdb=" O MET A 256 " (cutoff:3.500A) removed outlier: 3.666A 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: 4.738A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N LEU A 376 " --> pdb=" O LEU A 372 " (cutoff:3.500A) removed outlier: 3.677A 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: 3.925A 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: 3.637A pdb=" N LYS A 418 " --> pdb=" O ASN A 414 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N SER A 419 " --> pdb=" O LYS A 415 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N TYR A 420 " --> pdb=" O VAL A 416 " (cutoff:3.500A) Processing helix chain 'A' and resid 422 through 429 removed outlier: 5.666A 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: 5.437A 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: 6.038A 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: 3.562A pdb=" N ILE B 197 " --> pdb=" O GLN B 193 " (cutoff:3.500A) removed outlier: 3.773A 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: 4.567A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) removed outlier: 3.990A 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: 3.512A 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: 4.198A 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: 3.710A 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: 4.169A 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: 3.552A pdb=" N ILE B 395 " --> pdb=" O SER B 391 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA B 397 " --> pdb=" O ALA B 393 " (cutoff:3.500A) removed outlier: 3.639A 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: 3.721A pdb=" N LEU B 427 " --> pdb=" O LYS B 423 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N LYS B 429 " --> pdb=" O ASN B 425 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 68 removed outlier: 3.658A 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: 4.487A 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: 4.641A pdb=" N TYR C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 3.601A 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: 3.509A 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: 3.743A 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: 4.664A 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: 3.929A 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: 6.494A 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: 3.504A pdb=" N ARG C 239 " --> pdb=" O PHE C 235 " (cutoff:3.500A) removed outlier: 4.156A 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: 4.149A 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: 3.910A 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: 3.571A 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: 3.761A 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: 4.999A pdb=" N ASN C 337 " --> pdb=" O SER C 333 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 351 removed outlier: 3.577A 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: 3.613A 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: 5.812A pdb=" N LEU C 219 " --> pdb=" O GLY C 216 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N VAL C 220 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.325A 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: 4.236A pdb=" N ILE D 82 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N GLN D 83 " --> pdb=" O VAL D 79 " (cutoff:3.500A) Processing helix chain 'D' and resid 170 through 181 removed outlier: 3.582A 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: 3.543A pdb=" N ILE D 194 " --> pdb=" O LEU D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 211 through 223 removed outlier: 4.219A 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: 3.944A 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: 3.511A 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: 4.059A 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: 3.681A 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: 3.906A 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: 5.099A 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: 3.879A 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: 4.746A 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: 3.961A 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: 6.045A pdb=" N ALA E 8 " --> pdb=" O PRO E 4 " (cutoff:3.500A) removed outlier: 3.776A 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: 3.551A pdb=" N GLU E 18 " --> pdb=" O LYS E 14 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.609A 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: 5.440A 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: 3.897A pdb=" N LEU E 145 " --> pdb=" O GLN E 141 " (cutoff:3.500A) removed outlier: 3.640A 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: 3.827A pdb=" N GLN E 160 " --> pdb=" O PRO E 156 " (cutoff:3.500A) removed outlier: 3.831A 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: 4.682A 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: 3.943A pdb=" N MET E 218 " --> pdb=" O LEU E 214 " (cutoff:3.500A) removed outlier: 3.574A 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: 3.568A 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: 3.719A 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: 4.663A 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: 4.029A 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: 4.721A pdb=" N GLN F 43 " --> pdb=" O GLU F 39 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 85 removed outlier: 5.672A 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: 5.047A pdb=" N THR F 85 " --> pdb=" O LYS F 81 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.921A 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: 3.803A 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: 5.398A 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: 3.886A 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: 3.709A 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: 5.142A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 292 removed outlier: 4.520A 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: 3.553A 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: 3.662A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) 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: 5.153A 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: 3.855A pdb=" N ARG F 410 " --> pdb=" O ILE F 406 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.500A pdb=" N LEU F 425 " --> pdb=" O MET F 421 " (cutoff:3.500A) removed outlier: 3.571A 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: 3.680A 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: 3.726A 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: 5.178A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.676A 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: 3.695A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) removed outlier: 3.712A 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: 3.911A pdb=" N CYS G 115 " --> pdb=" O VAL G 111 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS G 116 " --> pdb=" O ASP G 112 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE G 121 " --> pdb=" O ARG G 117 " (cutoff:3.500A) removed outlier: 3.872A 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: 5.764A pdb=" N THR G 194 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 4.087A 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: 4.040A 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: 4.230A 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: 3.526A pdb=" N LYS H 92 " --> pdb=" O HIS H 88 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N TYR H 97 " --> pdb=" O LEU H 93 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N TYR H 98 " --> pdb=" O ALA H 94 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.691A 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: 3.616A pdb=" N ALA H 115 " --> pdb=" O VAL H 111 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER H 116 " --> pdb=" O GLN H 112 " (cutoff:3.500A) removed outlier: 3.725A 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) removed outlier: 5.087A pdb=" N SER H 124 " --> pdb=" O GLU H 120 " (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: 4.324A 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: 5.995A 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: 4.531A 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: 5.092A 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: 4.863A 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: 3.592A 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: 4.289A pdb=" N SER I 173 " --> pdb=" O ALA I 169 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 3.610A 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: 3.910A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.556A 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: 4.781A 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: 3.697A 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: 3.792A 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: 3.637A 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: 3.767A 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: 4.457A 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: 3.772A 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: 3.684A pdb=" N THR J 119 " --> pdb=" O LYS J 115 " (cutoff:3.500A) removed outlier: 3.747A 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: 3.767A 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: 4.160A 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: 5.101A 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: 3.580A 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: 3.537A 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: 3.790A pdb=" N LYS j 27 " --> pdb=" O GLN j 23 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N LYS j 28 " --> pdb=" O GLU j 24 " (cutoff:3.500A) removed outlier: 4.575A 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: 3.527A 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: 4.459A 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: 3.650A 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: 3.747A 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: 4.671A pdb=" N GLU j 238 " --> pdb=" O LYS j 234 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 35 removed outlier: 6.318A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (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: 4.644A 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: 3.713A pdb=" N THR K 96 " --> pdb=" O ALA K 92 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 123 removed outlier: 3.914A 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: 4.878A 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: 3.915A 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: 3.977A 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: 3.995A 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: 5.076A 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: 3.553A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.687A 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: 3.520A 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: 3.631A 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: 3.950A pdb=" N SER k 180 " --> pdb=" O GLY k 176 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLN k 182 " --> pdb=" O GLN k 178 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 3.621A 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: 4.220A 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: 4.119A 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: 4.675A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) removed outlier: 3.606A 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: 3.662A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 3.662A 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: 3.505A 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: 3.520A pdb=" N GLU L 91 " --> pdb=" O PHE L 87 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG L 96 " --> pdb=" O CYS L 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 122 removed outlier: 3.532A 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: 3.604A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 4.299A 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: 3.620A pdb=" N TYR L 171 " --> pdb=" O SER L 167 " (cutoff:3.500A) removed outlier: 3.715A 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: 5.441A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.829A 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: 4.676A 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: 3.920A 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: 3.501A 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: 4.194A 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: 3.663A 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: 3.741A 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: 3.534A 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: 3.712A 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: 3.829A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.760A 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: 3.922A pdb=" N ALA l 194 " --> pdb=" O HIS l 190 " (cutoff:3.500A) removed outlier: 3.665A 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: 4.488A 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: 4.001A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.268A 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: 3.515A 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: 3.643A pdb=" N LYS M 173 " --> pdb=" O ARG M 169 " (cutoff:3.500A) removed outlier: 4.938A 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: 4.379A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.715A 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: 3.598A 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: 4.262A 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: 5.034A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) 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 '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: 3.879A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 3.703A 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: 4.268A 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: 3.792A 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: 4.064A 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: 4.555A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 179 removed outlier: 3.641A 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: 4.715A 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: 4.089A 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) Processing helix chain 'm' and resid 234 through 243 removed outlier: 4.227A pdb=" N GLU m 241 " --> pdb=" O LYS m 237 " (cutoff:3.500A) removed outlier: 4.462A 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: 3.527A 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: 3.533A 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: 5.439A 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: 3.716A 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: 4.499A 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: 5.438A 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: 5.154A 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 '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: 3.756A 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: 3.665A pdb=" N ALA O 136 " --> pdb=" O LEU O 132 " (cutoff:3.500A) removed outlier: 3.766A 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: 3.625A 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: 3.758A 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: 3.690A 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: 4.643A 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: 3.627A 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: 3.572A pdb=" N MET P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) removed outlier: 4.191A 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: 3.504A 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: 4.988A 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: 3.692A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.517A 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: 4.825A 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: 4.210A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 3.553A 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: 3.513A 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: 3.924A 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: 4.247A 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: 3.659A 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: 3.519A 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: 3.571A 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: 5.094A 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: 3.951A 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: 3.596A 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: 3.565A pdb=" N LEU q 88 " --> pdb=" O THR q 84 " (cutoff:3.500A) removed outlier: 4.692A 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: 3.659A 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: 4.394A 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: 3.900A 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: 3.513A 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: 3.621A 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: 3.597A 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: 3.754A 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: 4.538A 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: 3.755A pdb=" N GLY r 142 " --> pdb=" O VAL r 138 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 removed outlier: 3.511A 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: 3.646A 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: 3.950A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.559A 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: 3.853A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) removed outlier: 3.790A 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: 3.568A 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: 3.951A 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: 3.947A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.677A pdb=" N ILE T 72 " --> pdb=" O GLY T 68 " (cutoff:3.500A) removed outlier: 4.291A 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: 3.927A 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: 3.632A 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: 3.617A pdb=" N ARG T 179 " --> pdb=" O VAL T 175 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.596A 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: 3.583A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.506A 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: 3.778A 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: 4.458A 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: 3.896A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.866A 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: 5.163A 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: 3.604A 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: 3.876A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 3.948A 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: 3.713A pdb=" N ALA h 28 " --> pdb=" O TYR h 24 " (cutoff:3.500A) removed outlier: 3.825A 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: 4.171A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 4.117A 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: 3.669A pdb=" N TYR h 121 " --> pdb=" O VAL h 117 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR h 122 " --> pdb=" O MET h 118 " (cutoff:3.500A) removed outlier: 3.517A 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: 3.758A 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: 5.980A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.291A 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: 4.183A 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: 3.836A 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: 4.862A 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: 4.121A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN i 123 " --> pdb=" O GLN i 119 " (cutoff:3.500A) removed outlier: 3.981A 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: 4.169A 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: 3.874A pdb=" N GLU i 244 " --> pdb=" O HIS i 240 " (cutoff:3.500A) removed outlier: 4.461A 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 removed outlier: 6.294A pdb=" N ASN U 874 " --> pdb=" O SER U 804 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N GLN U 876 " --> pdb=" O TYR U 802 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N TYR U 802 " --> pdb=" O GLN U 876 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU U 878 " --> pdb=" O VAL U 800 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N VAL U 800 " --> pdb=" O LEU U 878 " (cutoff:3.500A) 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: 4.182A 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: 3.834A 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: 4.598A 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: 3.534A 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: 3.811A 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: 4.257A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 4.495A 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: 3.752A 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: 3.716A 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: 3.576A 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: 6.769A pdb=" N LYS B 220 " --> pdb=" O VAL B 325 " (cutoff:3.500A) removed outlier: 4.065A 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: 3.777A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) removed outlier: 6.335A 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: 8.128A 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: 3.667A 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: 3.773A pdb=" N THR C 210 " --> pdb=" O PRO C 243 " (cutoff:3.500A) removed outlier: 3.753A 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: 4.096A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.878A 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: 3.730A 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: 6.893A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.737A 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: 3.695A 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: 4.173A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) removed outlier: 3.888A 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: 4.044A pdb=" N ALA F 122 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 4.301A 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: 6.317A 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: 6.888A 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: 4.447A 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: 4.153A 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: 4.764A 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: 5.528A 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: 6.903A 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: 4.154A 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: 7.015A 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: 4.143A 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: 3.870A 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: 3.510A 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: 3.870A 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: 6.636A 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: 4.107A 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: 4.744A 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: 4.025A 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: 3.520A 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: 4.523A 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: 5.277A 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: 3.588A 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: 3.513A 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: 6.139A 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: 3.639A 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: 4.413A 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: 5.010A 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: 3.598A 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: 3.726A 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: 4.414A 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: 3.519A pdb=" N VAL m 53 " --> pdb=" O ALA m 208 " (cutoff:3.500A) removed outlier: 5.012A 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: 6.748A 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: 4.077A 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: 3.899A 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: 4.076A 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: 3.782A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA O 16 " --> pdb=" O ASP O 174 " (cutoff:3.500A) removed outlier: 4.387A 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: 3.517A 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= 58, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.947A 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: 3.947A 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: 6.736A 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: 3.517A 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: 6.734A 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: 3.517A 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: 3.933A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA Q 16 " --> pdb=" O ILE Q 5 " (cutoff:3.500A) removed outlier: 3.704A 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: 6.025A 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: 3.679A 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: 3.523A 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: 6.506A 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: 3.502A 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: 5.972A 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: 7.168A 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: 3.524A 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: 5.240A 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: 4.268A 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= 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: 5.884A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 3.619A 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: 4.796A 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: 4.796A 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: 4.773A 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: 4.120A 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: 6.449A 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: 6.640A 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: 6.218A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.126A 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: 5.120A 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: 6.850A 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: 6.888A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA i 73 " --> pdb=" O ILE i 137 " (cutoff:3.500A) removed outlier: 4.186A 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: 4.107A 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) 4640 hydrogen bonds defined for protein. 13860 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: 50.35 Time building geometry restraints manager: 34.01 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 32631 1.34 - 1.46: 16289 1.46 - 1.58: 56882 1.58 - 1.70: 24 1.70 - 1.82: 1013 Bond restraints: 106839 Sorted by residual: 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 6.61e+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 6.58e+01 bond pdb=" C4 ATP F 501 " pdb=" C5 ATP F 501 " ideal model delta sigma weight residual 1.388 1.468 -0.080 1.00e-02 1.00e+04 6.47e+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 6.25e+01 bond pdb=" C5 ATP A 501 " pdb=" C6 ATP A 501 " ideal model delta sigma weight residual 1.409 1.478 -0.069 1.00e-02 1.00e+04 4.76e+01 ... (remaining 106834 not shown) Histogram of bond angle deviations from ideal: 95.34 - 105.58: 2130 105.58 - 115.81: 67213 115.81 - 126.05: 73802 126.05 - 136.29: 1327 136.29 - 146.52: 4 Bond angle restraints: 144476 Sorted by residual: angle pdb=" C ILE E 165 " pdb=" N PRO E 166 " pdb=" CA PRO E 166 " ideal model delta sigma weight residual 120.38 146.52 -26.14 1.03e+00 9.43e-01 6.44e+02 angle pdb=" PB ATP C 501 " pdb=" O3B ATP C 501 " pdb=" PG ATP C 501 " ideal model delta sigma weight residual 139.87 116.82 23.05 1.00e+00 1.00e+00 5.31e+02 angle pdb=" PB ATP F 501 " pdb=" O3B ATP F 501 " pdb=" PG ATP F 501 " ideal model delta sigma weight residual 139.87 119.28 20.59 1.00e+00 1.00e+00 4.24e+02 angle pdb=" PA ATP C 501 " pdb=" O3A ATP C 501 " pdb=" PB ATP C 501 " ideal model delta sigma weight residual 136.83 117.27 19.56 1.00e+00 1.00e+00 3.83e+02 angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 120.66 19.21 1.00e+00 1.00e+00 3.69e+02 ... (remaining 144471 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 29.27: 63570 29.27 - 58.54: 1476 58.54 - 87.81: 136 87.81 - 117.08: 1 117.08 - 146.35: 1 Dihedral angle restraints: 65184 sinusoidal: 26034 harmonic: 39150 Sorted by residual: dihedral pdb=" O1B ADP D 501 " pdb=" O3A ADP D 501 " pdb=" PB ADP D 501 " pdb=" PA ADP D 501 " ideal model delta sinusoidal sigma weight residual 300.00 153.65 146.35 1 2.00e+01 2.50e-03 4.40e+01 dihedral pdb=" CA TYR W 273 " pdb=" C TYR W 273 " pdb=" N VAL W 274 " pdb=" CA VAL W 274 " ideal model delta harmonic sigma weight residual 180.00 150.05 29.95 0 5.00e+00 4.00e-02 3.59e+01 dihedral pdb=" CA ASN f 473 " pdb=" C ASN f 473 " pdb=" N SER f 474 " pdb=" CA SER f 474 " ideal model delta harmonic sigma weight residual -180.00 -150.14 -29.86 0 5.00e+00 4.00e-02 3.57e+01 ... (remaining 65181 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.136: 15979 0.136 - 0.272: 390 0.272 - 0.408: 37 0.408 - 0.544: 7 0.544 - 0.680: 3 Chirality restraints: 16416 Sorted by residual: chirality pdb=" CA SER O 171 " pdb=" N SER O 171 " pdb=" C SER O 171 " pdb=" CB SER O 171 " both_signs ideal model delta sigma weight residual False 2.51 1.83 0.68 2.00e-01 2.50e+01 1.16e+01 chirality pdb=" CA SER o 171 " pdb=" N SER o 171 " pdb=" C SER o 171 " pdb=" CB SER o 171 " both_signs ideal model delta sigma weight residual False 2.51 1.84 0.67 2.00e-01 2.50e+01 1.13e+01 chirality pdb=" CA LYS f 773 " pdb=" N LYS f 773 " pdb=" C LYS f 773 " pdb=" CB LYS f 773 " both_signs ideal model delta sigma weight residual False 2.51 1.95 0.56 2.00e-01 2.50e+01 7.91e+00 ... (remaining 16413 not shown) Planarity restraints: 18682 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP c 279 " -0.081 5.00e-02 4.00e+02 1.21e-01 2.34e+01 pdb=" N PRO c 280 " 0.209 5.00e-02 4.00e+02 pdb=" CA PRO c 280 " -0.073 5.00e-02 4.00e+02 pdb=" CD PRO c 280 " -0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LEU c 231 " -0.021 2.00e-02 2.50e+03 4.28e-02 1.83e+01 pdb=" C LEU c 231 " 0.074 2.00e-02 2.50e+03 pdb=" O LEU c 231 " -0.028 2.00e-02 2.50e+03 pdb=" N GLN c 232 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG K 20 " -0.020 2.00e-02 2.50e+03 4.21e-02 1.77e+01 pdb=" C ARG K 20 " 0.073 2.00e-02 2.50e+03 pdb=" O ARG K 20 " -0.028 2.00e-02 2.50e+03 pdb=" N LEU K 21 " -0.024 2.00e-02 2.50e+03 ... (remaining 18679 not shown) Histogram of nonbonded interaction distances: 1.18 - 1.93: 24 1.93 - 2.67: 2104 2.67 - 3.41: 142255 3.41 - 4.16: 242574 4.16 - 4.90: 428253 Nonbonded interactions: 815210 Sorted by model distance: nonbonded pdb=" NE ARG X 142 " pdb=" OE2 GLU X 145 " model vdw 1.183 2.520 nonbonded pdb=" NH2 ARG Y 293 " pdb=" NE ARG e 57 " model vdw 1.369 3.200 nonbonded pdb=" OH TYR X 143 " pdb=" CA SER Y 252 " model vdw 1.641 3.470 nonbonded pdb=" CE1 HIS U 415 " pdb=" CB GLU U 418 " model vdw 1.663 3.660 nonbonded pdb=" OD1 ASN W 426 " pdb=" OD1 ASP c 233 " model vdw 1.665 3.040 ... (remaining 815205 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.830 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 11.470 Check model and map are aligned: 1.160 Set scattering table: 0.730 Process input model: 276.270 Find NCS groups from input model: 6.410 Set up NCS constraints: 1.010 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:2.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 301.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7859 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 0.111 106839 Z= 0.301 Angle : 1.075 26.145 144476 Z= 0.611 Chirality : 0.059 0.680 16416 Planarity : 0.007 0.121 18682 Dihedral : 11.750 146.346 39982 Min Nonbonded Distance : 1.183 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.74 % Allowed : 9.19 % Favored : 90.07 % Rotamer: Outliers : 1.40 % Allowed : 4.73 % Favored : 93.87 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.13 (0.05), residues: 13386 helix: -4.02 (0.03), residues: 5712 sheet: -1.47 (0.12), residues: 1817 loop : -3.28 (0.07), residues: 5857 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 2325 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 2168 time to evaluate : 9.782 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 333 MET cc_start: 0.8203 (ptp) cc_final: 0.7798 (pmm) REVERT: U 486 MET cc_start: 0.6906 (ttp) cc_final: 0.6481 (tmm) REVERT: U 846 LYS cc_start: 0.8095 (mttt) cc_final: 0.7582 (tttm) REVERT: U 896 GLU cc_start: 0.8587 (pt0) cc_final: 0.8361 (pm20) REVERT: U 913 ILE cc_start: 0.4241 (OUTLIER) cc_final: 0.3789 (pt) REVERT: V 175 MET cc_start: 0.3620 (mtt) cc_final: 0.2630 (mtt) REVERT: V 273 LYS cc_start: 0.9068 (tppt) cc_final: 0.8787 (tmtt) REVERT: V 289 LEU cc_start: 0.9209 (mp) cc_final: 0.8782 (mt) REVERT: V 363 LEU cc_start: 0.8358 (tp) cc_final: 0.8078 (tp) REVERT: V 494 MET cc_start: 0.8641 (ttt) cc_final: 0.8267 (tpp) REVERT: W 1 MET cc_start: 0.7314 (tpt) cc_final: 0.6807 (mmm) REVERT: W 27 ARG cc_start: 0.5979 (ttm170) cc_final: 0.5742 (ttp80) REVERT: W 109 CYS cc_start: 0.9419 (t) cc_final: 0.9181 (m) REVERT: W 147 LYS cc_start: 0.8518 (pttp) cc_final: 0.7928 (mmmt) REVERT: W 190 MET cc_start: 0.8227 (ptp) cc_final: 0.8018 (ptp) REVERT: X 202 CYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8536 (m) REVERT: Y 50 MET cc_start: 0.6387 (mmm) cc_final: 0.5614 (mtp) REVERT: Y 179 ARG cc_start: 0.7795 (mmt180) cc_final: 0.7318 (mmm160) REVERT: Z 75 LEU cc_start: 0.9112 (tt) cc_final: 0.8869 (pp) REVERT: Z 261 TYR cc_start: 0.7388 (m-10) cc_final: 0.7050 (m-80) REVERT: Z 282 ASN cc_start: 0.8816 (t0) cc_final: 0.8454 (m-40) REVERT: a 98 GLU cc_start: 0.9080 (mt-10) cc_final: 0.8783 (mm-30) REVERT: a 156 TYR cc_start: 0.8696 (m-10) cc_final: 0.7514 (m-10) REVERT: b 7 MET cc_start: 0.5506 (tpt) cc_final: 0.4989 (tpt) REVERT: b 79 GLN cc_start: 0.7869 (tp40) cc_final: 0.7394 (tp-100) REVERT: b 149 ASN cc_start: 0.8191 (m110) cc_final: 0.7599 (t0) REVERT: c 71 ASP cc_start: 0.8573 (t0) cc_final: 0.8114 (m-30) REVERT: c 98 MET cc_start: 0.7996 (mtt) cc_final: 0.6702 (mtt) REVERT: c 107 MET cc_start: 0.8423 (tpt) cc_final: 0.7998 (pmm) REVERT: c 197 ASN cc_start: 0.7584 (OUTLIER) cc_final: 0.7230 (m-40) REVERT: d 70 SER cc_start: 0.8943 (m) cc_final: 0.8453 (p) REVERT: d 201 ASN cc_start: 0.6153 (OUTLIER) cc_final: 0.5756 (m-40) REVERT: d 202 THR cc_start: 0.7507 (OUTLIER) cc_final: 0.7190 (p) REVERT: d 221 ASN cc_start: 0.4354 (t0) cc_final: 0.3958 (m-40) REVERT: f 194 TYR cc_start: 0.8233 (t80) cc_final: 0.7971 (t80) REVERT: f 199 ASN cc_start: 0.8988 (t0) cc_final: 0.8515 (p0) REVERT: f 321 MET cc_start: 0.7688 (ttt) cc_final: 0.7345 (ttt) REVERT: f 323 ASN cc_start: 0.9176 (t0) cc_final: 0.8954 (m110) REVERT: f 420 TRP cc_start: 0.8650 (m100) cc_final: 0.8285 (m100) REVERT: f 646 MET cc_start: 0.8123 (tpp) cc_final: 0.7746 (ptm) REVERT: f 677 HIS cc_start: 0.9087 (t-90) cc_final: 0.8829 (t-90) REVERT: f 748 LEU cc_start: 0.8715 (tp) cc_final: 0.8396 (mt) REVERT: f 786 GLN cc_start: 0.7911 (OUTLIER) cc_final: 0.7532 (pm20) REVERT: f 838 ARG cc_start: 0.7186 (OUTLIER) cc_final: 0.6923 (tpp-160) REVERT: A 185 GLU cc_start: 0.8388 (tp30) cc_final: 0.7843 (tm-30) REVERT: A 430 MET cc_start: 0.8292 (mpp) cc_final: 0.7327 (ttt) REVERT: B 71 TYR cc_start: 0.9018 (m-80) cc_final: 0.8753 (m-80) REVERT: B 155 LYS cc_start: 0.9001 (mtmt) cc_final: 0.8103 (tptt) REVERT: B 283 PHE cc_start: 0.8839 (t80) cc_final: 0.8626 (t80) REVERT: B 288 ASP cc_start: 0.8207 (p0) cc_final: 0.7936 (p0) REVERT: B 431 GLN cc_start: 0.6535 (pm20) cc_final: 0.5325 (pp30) REVERT: C 37 ASP cc_start: 0.9248 (t0) cc_final: 0.8917 (m-30) REVERT: C 121 TYR cc_start: 0.8646 (m-10) cc_final: 0.8365 (m-10) REVERT: C 150 MET cc_start: 0.8801 (ptp) cc_final: 0.8525 (ptm) REVERT: D 51 LEU cc_start: 0.9086 (tm) cc_final: 0.8880 (tp) REVERT: D 73 LEU cc_start: 0.9421 (mt) cc_final: 0.9161 (mm) REVERT: D 77 GLU cc_start: 0.9393 (tt0) cc_final: 0.9112 (pt0) REVERT: D 155 THR cc_start: 0.5453 (OUTLIER) cc_final: 0.4882 (t) REVERT: E 50 LEU cc_start: 0.7637 (OUTLIER) cc_final: 0.7343 (mt) REVERT: E 196 LEU cc_start: 0.2296 (OUTLIER) cc_final: 0.2083 (mp) REVERT: F 156 ASP cc_start: 0.8878 (m-30) cc_final: 0.8482 (p0) REVERT: F 300 LYS cc_start: 0.2341 (OUTLIER) cc_final: 0.0970 (pttt) REVERT: G 86 ASP cc_start: 0.7261 (m-30) cc_final: 0.6452 (m-30) REVERT: H 8 PHE cc_start: 0.7777 (m-80) cc_final: 0.7480 (t80) REVERT: H 70 LYS cc_start: 0.8944 (ptpt) cc_final: 0.8663 (ptmm) REVERT: I 15 GLU cc_start: 0.8991 (OUTLIER) cc_final: 0.8278 (mp0) REVERT: I 82 ASP cc_start: 0.8189 (m-30) cc_final: 0.7962 (m-30) REVERT: J 159 ASN cc_start: 0.7757 (t0) cc_final: 0.7252 (m-40) REVERT: K 232 GLU cc_start: 0.8618 (OUTLIER) cc_final: 0.7620 (mp0) REVERT: L 26 MET cc_start: 0.9133 (mmt) cc_final: 0.8827 (mmt) REVERT: L 84 LEU cc_start: 0.9491 (mt) cc_final: 0.9221 (mt) REVERT: L 140 MET cc_start: 0.8879 (ptm) cc_final: 0.8380 (ppp) REVERT: M 24 GLU cc_start: 0.9072 (mm-30) cc_final: 0.8792 (tm-30) REVERT: M 35 THR cc_start: 0.8217 (m) cc_final: 0.7933 (p) REVERT: M 114 ARG cc_start: 0.8795 (mmm160) cc_final: 0.8589 (mmt90) REVERT: M 229 LYS cc_start: 0.8120 (OUTLIER) cc_final: 0.7873 (tppt) REVERT: N 86 MET cc_start: 0.8733 (mtp) cc_final: 0.8344 (mmm) REVERT: N 120 MET cc_start: 0.9009 (ttp) cc_final: 0.8638 (ttm) REVERT: O 54 MET cc_start: 0.8518 (mmm) cc_final: 0.8234 (tmm) REVERT: P 18 ASN cc_start: 0.8743 (m-40) cc_final: 0.8298 (t0) REVERT: P 88 MET cc_start: 0.8721 (ttp) cc_final: 0.8454 (ttp) REVERT: P 145 GLN cc_start: 0.9020 (mp10) cc_final: 0.7930 (mp10) REVERT: P 171 MET cc_start: 0.9463 (mmm) cc_final: 0.9262 (mmm) REVERT: Q 68 LYS cc_start: 0.9462 (tptm) cc_final: 0.9095 (tptp) REVERT: Q 69 MET cc_start: 0.9096 (mmm) cc_final: 0.8528 (mtp) REVERT: Q 144 ASP cc_start: 0.8902 (t0) cc_final: 0.8566 (t0) REVERT: Q 159 LEU cc_start: 0.9540 (tp) cc_final: 0.9279 (pp) REVERT: R 37 ILE cc_start: 0.9256 (mt) cc_final: 0.8853 (mt) REVERT: R 83 LEU cc_start: 0.9774 (tp) cc_final: 0.9516 (tp) REVERT: R 100 MET cc_start: 0.8404 (mtm) cc_final: 0.8123 (mpp) REVERT: R 175 ASN cc_start: 0.9236 (m-40) cc_final: 0.8861 (t0) REVERT: S 145 LEU cc_start: 0.9512 (mt) cc_final: 0.9266 (mm) REVERT: S 172 MET cc_start: 0.9290 (mmm) cc_final: 0.9043 (mmm) REVERT: T 59 ASP cc_start: 0.8775 (m-30) cc_final: 0.8453 (m-30) REVERT: T 96 MET cc_start: 0.9243 (mmm) cc_final: 0.8716 (tpp) REVERT: T 110 MET cc_start: 0.8424 (mtm) cc_final: 0.7591 (mtt) REVERT: T 180 ASP cc_start: 0.9199 (t0) cc_final: 0.8847 (t0) REVERT: g 103 TYR cc_start: 0.9101 (t80) cc_final: 0.8595 (t80) REVERT: h 39 LYS cc_start: 0.8688 (tmtt) cc_final: 0.8382 (ptmt) REVERT: h 150 ASP cc_start: 0.7758 (p0) cc_final: 0.7556 (p0) REVERT: i 65 ILE cc_start: 0.9465 (mm) cc_final: 0.9262 (mm) REVERT: i 115 CYS cc_start: 0.9250 (m) cc_final: 0.9017 (p) REVERT: i 151 ASP cc_start: 0.8846 (m-30) cc_final: 0.6961 (m-30) REVERT: j 65 LEU cc_start: 0.8684 (mt) cc_final: 0.8364 (mp) REVERT: j 71 MET cc_start: 0.9110 (tpp) cc_final: 0.8735 (tmm) REVERT: j 159 ASN cc_start: 0.7576 (t0) cc_final: 0.6656 (m-40) REVERT: k 78 MET cc_start: 0.8960 (ptp) cc_final: 0.7682 (ppp) REVERT: k 90 ASP cc_start: 0.8934 (t0) cc_final: 0.8715 (t70) REVERT: k 118 ASN cc_start: 0.8971 (m110) cc_final: 0.8653 (m110) REVERT: l 26 MET cc_start: 0.9007 (mmt) cc_final: 0.8750 (mmt) REVERT: l 36 VAL cc_start: 0.9444 (t) cc_final: 0.9134 (p) REVERT: l 173 GLU cc_start: 0.9045 (mt-10) cc_final: 0.8456 (mm-30) REVERT: l 176 MET cc_start: 0.9198 (ptm) cc_final: 0.8978 (ptp) REVERT: m 113 ASP cc_start: 0.8878 (m-30) cc_final: 0.8666 (m-30) REVERT: o 84 LYS cc_start: 0.9378 (ptmt) cc_final: 0.8357 (pttt) REVERT: o 98 LEU cc_start: 0.9631 (mt) cc_final: 0.9321 (mt) REVERT: o 165 ASN cc_start: 0.8917 (t0) cc_final: 0.8489 (t0) REVERT: p 74 TYR cc_start: 0.8054 (t80) cc_final: 0.7724 (t80) REVERT: p 146 MET cc_start: 0.8645 (mtm) cc_final: 0.8319 (mtm) REVERT: q 68 LYS cc_start: 0.9204 (tptm) cc_final: 0.8731 (tppp) REVERT: q 118 MET cc_start: 0.8600 (tpp) cc_final: 0.8026 (tpp) REVERT: q 119 ASP cc_start: 0.9150 (t0) cc_final: 0.8632 (t0) REVERT: r 7 LYS cc_start: 0.9304 (pttt) cc_final: 0.9000 (ptpt) REVERT: r 45 MET cc_start: 0.8795 (ttm) cc_final: 0.8562 (tpp) REVERT: r 81 LYS cc_start: 0.9641 (tptt) cc_final: 0.9339 (tppp) REVERT: r 86 MET cc_start: 0.9056 (mtm) cc_final: 0.8846 (mtm) REVERT: s 46 LEU cc_start: 0.9258 (mt) cc_final: 0.8858 (mt) REVERT: t 103 MET cc_start: 0.9157 (mmm) cc_final: 0.8869 (mmm) REVERT: t 180 ASP cc_start: 0.8728 (t0) cc_final: 0.8470 (t70) outliers start: 157 outliers final: 50 residues processed: 2312 average time/residue: 1.0968 time to fit residues: 4270.6975 Evaluate side-chains 1048 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 984 time to evaluate : 9.560 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1123 optimal weight: 6.9990 chunk 1008 optimal weight: 9.9990 chunk 559 optimal weight: 8.9990 chunk 344 optimal weight: 10.0000 chunk 679 optimal weight: 5.9990 chunk 538 optimal weight: 0.0050 chunk 1042 optimal weight: 0.0870 chunk 403 optimal weight: 20.0000 chunk 633 optimal weight: 8.9990 chunk 775 optimal weight: 5.9990 chunk 1207 optimal weight: 2.9990 overall best weight: 3.0178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 89 ASN ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 377 HIS ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 647 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 768 GLN U 805 ASN U 888 GLN V 62 HIS V 198 GLN V 214 HIS V 257 ASN V 477 HIS V 487 HIS ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 203 GLN W 236 HIS W 380 GLN X 105 GLN X 170 GLN X 322 HIS X 349 HIS Y 49 ASN Y 136 HIS Y 178 ASN ** Y 302 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 344 HIS Z 109 ASN ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 194 GLN Z 243 GLN a 9 GLN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 86 GLN a 124 ASN a 249 GLN a 370 GLN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN c 149 GLN c 183 HIS c 214 GLN c 232 GLN c 241 ASN d 15 ASN d 46 GLN ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 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 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 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 619 HIS f 750 GLN ** f 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 782 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 855 GLN ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 94 GLN A 148 GLN A 353 HIS B 154 HIS B 192 ASN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 368 HIS ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 64 GLN C 69 GLN C 205 HIS C 270 GLN C 279 GLN D 135 HIS D 187 HIS ** D 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 301 GLN ** D 414 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 86 GLN E 194 ASN E 300 HIS F 64 HIS ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 369 HIS ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 21 GLN ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 119 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN J 94 HIS J 116 GLN J 200 GLN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 152 ASN L 166 GLN M 97 ASN P 93 ASN ** Q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN g 75 ASN ** g 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 21 GLN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN j 18 GLN ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 GLN k 99 HIS k 152 GLN k 164 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 152 ASN m 97 ASN ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 89 GLN t 81 HIS t 89 HIS Total number of N/Q/H flips: 87 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7993 moved from start: 0.3148 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 106839 Z= 0.244 Angle : 0.776 16.518 144476 Z= 0.405 Chirality : 0.046 0.325 16416 Planarity : 0.006 0.102 18682 Dihedral : 7.107 127.004 14831 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 14.38 Ramachandran Plot: Outliers : 0.30 % Allowed : 8.85 % Favored : 90.86 % Rotamer: Outliers : 0.14 % Allowed : 3.36 % Favored : 96.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.21 (0.06), residues: 13386 helix: -1.71 (0.06), residues: 5902 sheet: -0.97 (0.12), residues: 1828 loop : -2.93 (0.07), residues: 5656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP V 285 HIS 0.028 0.001 HIS a 82 PHE 0.032 0.002 PHE k 22 TYR 0.033 0.002 TYR X 143 ARG 0.018 0.001 ARG B 80 *********************** 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 1245 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 1229 time to evaluate : 9.519 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: U 333 MET cc_start: 0.8289 (ptp) cc_final: 0.8059 (pmm) REVERT: U 486 MET cc_start: 0.7372 (ttp) cc_final: 0.7108 (tmm) REVERT: U 675 MET cc_start: 0.8410 (mtp) cc_final: 0.8062 (mtp) REVERT: U 846 LYS cc_start: 0.8281 (mttt) cc_final: 0.7936 (mttt) REVERT: V 37 MET cc_start: 0.5806 (ptm) cc_final: 0.5595 (ptp) REVERT: V 139 MET cc_start: 0.0098 (mtt) cc_final: -0.0153 (mtp) REVERT: V 175 MET cc_start: 0.3272 (mtt) cc_final: 0.2733 (mtt) REVERT: V 304 GLU cc_start: 0.9476 (pt0) cc_final: 0.9259 (pm20) REVERT: W 315 MET cc_start: 0.3455 (ppp) cc_final: -0.0111 (mtm) REVERT: W 436 MET cc_start: 0.9320 (tmm) cc_final: 0.9105 (ppp) REVERT: X 78 ASN cc_start: 0.8252 (m-40) cc_final: 0.7709 (p0) REVERT: X 212 MET cc_start: 0.9025 (tpt) cc_final: 0.8607 (tpp) REVERT: X 222 GLU cc_start: 0.8280 (mp0) cc_final: 0.8031 (mp0) REVERT: X 318 ILE cc_start: 0.7869 (mm) cc_final: 0.7393 (mm) REVERT: Y 50 MET cc_start: 0.6904 (mmm) cc_final: 0.6385 (mmm) REVERT: Y 65 ILE cc_start: 0.8968 (tp) cc_final: 0.8449 (tp) REVERT: Y 104 MET cc_start: 0.7577 (ppp) cc_final: 0.7299 (ppp) REVERT: Y 179 ARG cc_start: 0.7758 (mmt180) cc_final: 0.7522 (mmm160) REVERT: Y 194 PHE cc_start: 0.7620 (m-80) cc_final: 0.7312 (m-80) REVERT: Y 378 ASN cc_start: 0.8970 (p0) cc_final: 0.8737 (m-40) REVERT: a 98 GLU cc_start: 0.9087 (mt-10) cc_final: 0.8850 (mm-30) REVERT: b 79 GLN cc_start: 0.7930 (tp40) cc_final: 0.7456 (tp-100) REVERT: b 149 ASN cc_start: 0.7815 (m110) cc_final: 0.7583 (m110) REVERT: c 46 ARG cc_start: 0.9002 (tpp-160) cc_final: 0.8734 (tpp-160) REVERT: c 71 ASP cc_start: 0.8530 (t0) cc_final: 0.8131 (m-30) REVERT: c 107 MET cc_start: 0.8578 (tpt) cc_final: 0.8096 (pmm) REVERT: d 61 TRP cc_start: 0.5924 (m-10) cc_final: 0.5506 (m-10) REVERT: d 74 TYR cc_start: 0.8431 (m-80) cc_final: 0.8175 (m-80) REVERT: d 164 THR cc_start: 0.8472 (p) cc_final: 0.8062 (p) REVERT: d 221 ASN cc_start: 0.4497 (t0) cc_final: 0.3902 (m-40) REVERT: f 140 LEU cc_start: 0.9077 (tt) cc_final: 0.8784 (mp) REVERT: f 185 LEU cc_start: 0.9446 (tt) cc_final: 0.9246 (pp) REVERT: f 194 TYR cc_start: 0.8063 (t80) cc_final: 0.7801 (t80) REVERT: f 420 TRP cc_start: 0.8587 (m100) cc_final: 0.8190 (m100) REVERT: f 631 LYS cc_start: 0.8729 (tppt) cc_final: 0.8192 (tptp) REVERT: f 662 MET cc_start: 0.8180 (mpp) cc_final: 0.7170 (mpp) REVERT: f 670 MET cc_start: 0.6483 (mmp) cc_final: 0.5710 (ttt) REVERT: f 744 MET cc_start: 0.8430 (ppp) cc_final: 0.8052 (pmm) REVERT: f 781 TYR cc_start: 0.9151 (t80) cc_final: 0.8384 (t80) REVERT: f 845 ARG cc_start: 0.9137 (tpm170) cc_final: 0.8714 (tpm170) REVERT: A 62 LEU cc_start: 0.7858 (tp) cc_final: 0.7356 (tp) REVERT: A 138 MET cc_start: 0.8641 (mmp) cc_final: 0.8002 (mmm) REVERT: A 430 MET cc_start: 0.8508 (mpp) cc_final: 0.7465 (ttt) REVERT: B 71 TYR cc_start: 0.9034 (m-80) cc_final: 0.8739 (m-80) REVERT: B 155 LYS cc_start: 0.9043 (mtmt) cc_final: 0.8225 (tptt) REVERT: B 283 PHE cc_start: 0.8908 (t80) cc_final: 0.8696 (t80) REVERT: B 288 ASP cc_start: 0.8445 (p0) cc_final: 0.7970 (p0) REVERT: C 37 ASP cc_start: 0.9400 (t0) cc_final: 0.9158 (m-30) REVERT: C 150 MET cc_start: 0.8886 (ptp) cc_final: 0.8571 (ptm) REVERT: C 230 MET cc_start: 0.8878 (ppp) cc_final: 0.8543 (ppp) REVERT: D 73 LEU cc_start: 0.9432 (mt) cc_final: 0.8835 (pp) REVERT: D 77 GLU cc_start: 0.9492 (tt0) cc_final: 0.9163 (pt0) REVERT: E 1 MET cc_start: -0.0973 (pmm) cc_final: -0.1706 (tpt) REVERT: E 297 ARG cc_start: 0.7908 (ttp-110) cc_final: 0.7435 (tmm160) REVERT: F 36 MET cc_start: 0.2700 (mmp) cc_final: 0.2455 (mmp) REVERT: F 206 MET cc_start: 0.7975 (mmt) cc_final: 0.7067 (mmm) REVERT: F 366 MET cc_start: 0.8562 (tpt) cc_final: 0.8292 (tpp) REVERT: H 70 LYS cc_start: 0.8937 (ptpt) cc_final: 0.8711 (ptmm) REVERT: I 89 GLU cc_start: 0.8925 (tp30) cc_final: 0.8710 (tp30) REVERT: J 159 ASN cc_start: 0.7448 (t0) cc_final: 0.7031 (m110) REVERT: K 38 ILE cc_start: 0.9544 (mt) cc_final: 0.9333 (pt) REVERT: K 118 ASN cc_start: 0.9401 (m-40) cc_final: 0.8923 (m-40) REVERT: K 225 ASN cc_start: 0.9243 (p0) cc_final: 0.8778 (p0) REVERT: L 26 MET cc_start: 0.9303 (mmt) cc_final: 0.9006 (mmt) REVERT: L 176 MET cc_start: 0.8528 (ppp) cc_final: 0.8034 (ppp) REVERT: N 85 GLU cc_start: 0.9027 (mm-30) cc_final: 0.8620 (tp30) REVERT: N 86 MET cc_start: 0.8997 (mtp) cc_final: 0.8688 (mmm) REVERT: N 116 MET cc_start: 0.7645 (mmt) cc_final: 0.7256 (mmp) REVERT: N 119 MET cc_start: 0.7561 (ppp) cc_final: 0.7312 (ppp) REVERT: N 120 MET cc_start: 0.9044 (ttp) cc_final: 0.8679 (ttm) REVERT: N 147 MET cc_start: 0.8357 (mmm) cc_final: 0.8095 (mmm) REVERT: O 54 MET cc_start: 0.8787 (mmm) cc_final: 0.8406 (tmm) REVERT: O 167 LEU cc_start: 0.8687 (tp) cc_final: 0.8458 (tp) REVERT: P 18 ASN cc_start: 0.8837 (m-40) cc_final: 0.8426 (t0) REVERT: P 33 GLN cc_start: 0.9231 (tt0) cc_final: 0.8662 (tm-30) REVERT: P 34 MET cc_start: 0.9270 (tmm) cc_final: 0.8978 (tmm) REVERT: P 131 MET cc_start: 0.8190 (tmm) cc_final: 0.6954 (tmm) REVERT: P 146 MET cc_start: 0.9117 (mtp) cc_final: 0.8424 (mtp) REVERT: Q 29 LYS cc_start: 0.8884 (tttp) cc_final: 0.8675 (tttt) REVERT: Q 68 LYS cc_start: 0.9393 (tptm) cc_final: 0.9093 (tptp) REVERT: Q 69 MET cc_start: 0.9188 (mmm) cc_final: 0.8813 (mtt) REVERT: R 65 ILE cc_start: 0.9768 (pt) cc_final: 0.9546 (mt) REVERT: R 100 MET cc_start: 0.8500 (mtm) cc_final: 0.7747 (mtp) REVERT: S 31 GLU cc_start: 0.9227 (tm-30) cc_final: 0.8897 (tm-30) REVERT: S 121 VAL cc_start: 0.9096 (t) cc_final: 0.8684 (p) REVERT: S 145 LEU cc_start: 0.9583 (mt) cc_final: 0.9360 (mm) REVERT: T 51 LEU cc_start: 0.8962 (tp) cc_final: 0.8674 (tt) REVERT: T 110 MET cc_start: 0.8226 (mtm) cc_final: 0.8000 (mtm) REVERT: T 180 ASP cc_start: 0.9228 (t0) cc_final: 0.8624 (t0) REVERT: g 138 MET cc_start: 0.7869 (tpt) cc_final: 0.7611 (tpt) REVERT: g 155 ASP cc_start: 0.8504 (t0) cc_final: 0.8181 (t0) REVERT: h 39 LYS cc_start: 0.8763 (tmtt) cc_final: 0.8457 (ptmt) REVERT: h 70 LYS cc_start: 0.8315 (ptpt) cc_final: 0.7836 (tptt) REVERT: h 110 LEU cc_start: 0.9689 (tp) cc_final: 0.9479 (tt) REVERT: h 150 ASP cc_start: 0.7685 (p0) cc_final: 0.7482 (p0) REVERT: i 25 MET cc_start: 0.9442 (mmt) cc_final: 0.9166 (mmm) REVERT: j 71 MET cc_start: 0.8896 (tpp) cc_final: 0.8637 (tmm) REVERT: j 159 ASN cc_start: 0.7346 (t0) cc_final: 0.6519 (m110) REVERT: j 221 ASN cc_start: 0.8706 (t0) cc_final: 0.8263 (t0) REVERT: k 78 MET cc_start: 0.9139 (ptp) cc_final: 0.8001 (ppp) REVERT: k 90 ASP cc_start: 0.9203 (t0) cc_final: 0.8918 (t70) REVERT: k 118 ASN cc_start: 0.8947 (m110) cc_final: 0.8597 (m110) REVERT: k 156 MET cc_start: 0.8433 (ttt) cc_final: 0.7902 (tpt) REVERT: k 224 GLN cc_start: 0.9234 (tp-100) cc_final: 0.8974 (tp-100) REVERT: l 176 MET cc_start: 0.9250 (ptm) cc_final: 0.8984 (ptm) REVERT: l 180 MET cc_start: 0.8755 (tpp) cc_final: 0.8151 (tpp) REVERT: m 113 ASP cc_start: 0.9025 (m-30) cc_final: 0.8688 (m-30) REVERT: n 95 MET cc_start: 0.8807 (mpp) cc_final: 0.8507 (mpp) REVERT: o 64 GLU cc_start: 0.9173 (tt0) cc_final: 0.8542 (tm-30) REVERT: o 84 LYS cc_start: 0.9546 (ptmt) cc_final: 0.9131 (ttmm) REVERT: o 157 GLU cc_start: 0.8712 (tp30) cc_final: 0.8489 (tm-30) REVERT: o 165 ASN cc_start: 0.8565 (t0) cc_final: 0.8088 (t0) REVERT: p 88 MET cc_start: 0.9239 (tmm) cc_final: 0.8886 (tmm) REVERT: p 146 MET cc_start: 0.8865 (mtm) cc_final: 0.8526 (mtp) REVERT: q 3 TYR cc_start: 0.7509 (t80) cc_final: 0.7205 (t80) REVERT: q 38 MET cc_start: 0.9230 (mmp) cc_final: 0.9018 (mmp) REVERT: q 58 GLU cc_start: 0.9175 (mm-30) cc_final: 0.8876 (mm-30) REVERT: q 68 LYS cc_start: 0.9026 (tptm) cc_final: 0.8702 (tppt) REVERT: q 118 MET cc_start: 0.8576 (tpp) cc_final: 0.8016 (tpp) REVERT: q 178 PHE cc_start: 0.9163 (m-80) cc_final: 0.8485 (m-10) REVERT: r 45 MET cc_start: 0.8867 (ttm) cc_final: 0.8333 (tmm) REVERT: r 59 LEU cc_start: 0.9680 (tt) cc_final: 0.9384 (mt) REVERT: r 81 LYS cc_start: 0.9500 (tptt) cc_final: 0.9296 (tppp) REVERT: r 100 MET cc_start: 0.8643 (mtm) cc_final: 0.8198 (mpp) REVERT: t 43 MET cc_start: 0.9246 (tmm) cc_final: 0.8449 (tmm) REVERT: t 127 MET cc_start: 0.9108 (ttp) cc_final: 0.8807 (ttp) REVERT: t 167 ASP cc_start: 0.8921 (t70) cc_final: 0.8660 (t0) REVERT: t 180 ASP cc_start: 0.8941 (t0) cc_final: 0.8423 (t0) REVERT: t 214 MET cc_start: 0.8603 (mpp) cc_final: 0.8262 (mpp) outliers start: 16 outliers final: 6 residues processed: 1243 average time/residue: 0.9631 time to fit residues: 2063.7677 Evaluate side-chains 853 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 847 time to evaluate : 9.954 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 671 optimal weight: 30.0000 chunk 374 optimal weight: 7.9990 chunk 1005 optimal weight: 20.0000 chunk 822 optimal weight: 4.9990 chunk 333 optimal weight: 10.0000 chunk 1209 optimal weight: 2.9990 chunk 1307 optimal weight: 10.0000 chunk 1077 optimal weight: 9.9990 chunk 1199 optimal weight: 1.9990 chunk 412 optimal weight: 6.9990 chunk 970 optimal weight: 9.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 338 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 464 GLN ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 734 GLN U 874 ASN ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 281 ASN V 319 HIS ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 264 GLN W 380 GLN W 444 HIS ** X 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 170 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 375 HIS ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 251 HIS ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 344 HIS Z 72 HIS Z 109 ASN ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 143 ASN a 273 GLN a 332 HIS b 48 ASN ** b 149 ASN ** 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 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 47 GLN ** d 96 HIS ** 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 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 301 HIS ** f 325 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 540 GLN f 782 HIS ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 193 GLN ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 277 HIS ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 377 HIS D 257 ASN ** D 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 414 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 218 GLN ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN K 114 GLN K 118 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 85 GLN P 72 ASN P 93 ASN Q 87 ASN R 38 ASN R 178 HIS ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 90 GLN h 71 HIS ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN j 18 GLN ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 205 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 168 GLN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8103 moved from start: 0.4010 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.089 106839 Z= 0.291 Angle : 0.739 15.077 144476 Z= 0.385 Chirality : 0.045 0.245 16416 Planarity : 0.005 0.139 18682 Dihedral : 6.793 123.410 14831 Min Nonbonded Distance : 1.853 Molprobity Statistics. All-atom Clashscore : 16.22 Ramachandran Plot: Outliers : 0.20 % Allowed : 9.38 % Favored : 90.42 % Rotamer: Outliers : 0.13 % Allowed : 4.04 % Favored : 95.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.24 (0.07), residues: 13386 helix: -0.60 (0.06), residues: 5961 sheet: -0.80 (0.12), residues: 1873 loop : -2.72 (0.08), residues: 5552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP Y 63 HIS 0.015 0.001 HIS Y 344 PHE 0.038 0.002 PHE d 105 TYR 0.037 0.002 TYR g 23 ARG 0.027 0.001 ARG n 29 *********************** 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 1054 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 1039 time to evaluate : 9.461 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: U 176 MET cc_start: -0.1442 (mmm) cc_final: -0.2540 (ptt) REVERT: U 333 MET cc_start: 0.8498 (ptp) cc_final: 0.8118 (pmm) REVERT: U 654 MET cc_start: 0.8834 (mmm) cc_final: 0.8586 (mmm) REVERT: U 675 MET cc_start: 0.8644 (mtp) cc_final: 0.8324 (mtp) REVERT: U 846 LYS cc_start: 0.8271 (mttt) cc_final: 0.7903 (mttt) REVERT: V 139 MET cc_start: 0.0175 (mtt) cc_final: -0.0103 (mtp) REVERT: V 304 GLU cc_start: 0.9514 (pt0) cc_final: 0.9306 (pm20) REVERT: W 309 PHE cc_start: 0.7730 (m-10) cc_final: 0.7452 (m-10) REVERT: W 436 MET cc_start: 0.9390 (tmm) cc_final: 0.9153 (ppp) REVERT: X 78 ASN cc_start: 0.8303 (m-40) cc_final: 0.7727 (p0) REVERT: X 212 MET cc_start: 0.9126 (tpt) cc_final: 0.8829 (tpp) REVERT: X 318 ILE cc_start: 0.8060 (mm) cc_final: 0.7810 (mm) REVERT: Y 50 MET cc_start: 0.7046 (mmm) cc_final: 0.6599 (mmm) REVERT: Y 104 MET cc_start: 0.7510 (ppp) cc_final: 0.7075 (ppp) REVERT: Y 105 MET cc_start: 0.9440 (ppp) cc_final: 0.9203 (ppp) REVERT: Y 179 ARG cc_start: 0.7493 (mmt180) cc_final: 0.7063 (mmm160) REVERT: Y 194 PHE cc_start: 0.7545 (m-80) cc_final: 0.7283 (m-80) REVERT: Z 261 TYR cc_start: 0.8044 (m-10) cc_final: 0.7589 (m-80) REVERT: a 87 MET cc_start: 0.4062 (ppp) cc_final: 0.0210 (mmm) REVERT: b 79 GLN cc_start: 0.7679 (tp40) cc_final: 0.7208 (tp-100) REVERT: b 149 ASN cc_start: 0.8277 (m110) cc_final: 0.8033 (m110) REVERT: c 75 MET cc_start: 0.8731 (tpp) cc_final: 0.8440 (tpp) REVERT: c 303 MET cc_start: 0.9088 (ttm) cc_final: 0.8846 (ttp) REVERT: d 61 TRP cc_start: 0.6051 (m-10) cc_final: 0.5847 (m-10) REVERT: f 140 LEU cc_start: 0.9199 (tt) cc_final: 0.8874 (mp) REVERT: f 185 LEU cc_start: 0.9475 (tt) cc_final: 0.9264 (pp) REVERT: f 194 TYR cc_start: 0.7890 (t80) cc_final: 0.7669 (t80) REVERT: f 282 PHE cc_start: 0.8618 (m-10) cc_final: 0.8338 (t80) REVERT: f 370 MET cc_start: 0.8601 (ptt) cc_final: 0.8388 (ptt) REVERT: f 416 MET cc_start: 0.9082 (ttp) cc_final: 0.8513 (ppp) REVERT: f 420 TRP cc_start: 0.8740 (m100) cc_final: 0.8298 (m100) REVERT: f 662 MET cc_start: 0.8454 (mpp) cc_final: 0.7552 (mpp) REVERT: f 670 MET cc_start: 0.7285 (mmp) cc_final: 0.5935 (ttt) REVERT: f 677 HIS cc_start: 0.9068 (t70) cc_final: 0.8844 (t70) REVERT: f 740 ARG cc_start: 0.8314 (tpm170) cc_final: 0.7951 (mmp80) REVERT: f 744 MET cc_start: 0.8507 (ppp) cc_final: 0.7958 (pmm) REVERT: f 781 TYR cc_start: 0.9212 (t80) cc_final: 0.8473 (t80) REVERT: A 62 LEU cc_start: 0.8284 (tp) cc_final: 0.7940 (tp) REVERT: A 67 GLU cc_start: 0.8722 (tp30) cc_final: 0.8483 (tp30) REVERT: A 138 MET cc_start: 0.8605 (mmp) cc_final: 0.7935 (mmm) REVERT: A 430 MET cc_start: 0.8552 (mpp) cc_final: 0.7522 (ttt) REVERT: B 71 TYR cc_start: 0.8967 (m-80) cc_final: 0.8669 (m-80) REVERT: B 283 PHE cc_start: 0.8947 (t80) cc_final: 0.8617 (t80) REVERT: B 288 ASP cc_start: 0.8597 (p0) cc_final: 0.8231 (p0) REVERT: C 37 ASP cc_start: 0.9475 (t0) cc_final: 0.9205 (m-30) REVERT: C 150 MET cc_start: 0.8933 (ptp) cc_final: 0.8540 (ptm) REVERT: C 230 MET cc_start: 0.8897 (ppp) cc_final: 0.8596 (ppp) REVERT: C 273 MET cc_start: 0.8993 (tmm) cc_final: 0.8595 (tmm) REVERT: C 277 LEU cc_start: 0.9250 (tp) cc_final: 0.9000 (tp) REVERT: D 73 LEU cc_start: 0.9447 (mt) cc_final: 0.9226 (mm) REVERT: D 77 GLU cc_start: 0.9495 (tt0) cc_final: 0.9188 (pt0) REVERT: D 352 MET cc_start: 0.6983 (tmm) cc_final: 0.6606 (tmm) REVERT: E 1 MET cc_start: -0.1096 (pmm) cc_final: -0.1851 (tpt) REVERT: E 225 HIS cc_start: 0.6520 (m-70) cc_final: 0.6300 (m90) REVERT: E 277 MET cc_start: 0.8879 (mmp) cc_final: 0.8558 (mmm) REVERT: E 368 MET cc_start: 0.8804 (mmp) cc_final: 0.8591 (mmm) REVERT: F 206 MET cc_start: 0.8305 (mmt) cc_final: 0.7302 (mmm) REVERT: G 83 MET cc_start: 0.8237 (ppp) cc_final: 0.7857 (tmm) REVERT: G 86 ASP cc_start: 0.7411 (m-30) cc_final: 0.7042 (m-30) REVERT: I 71 ASP cc_start: 0.8346 (OUTLIER) cc_final: 0.7746 (m-30) REVERT: I 72 MET cc_start: 0.7964 (mmp) cc_final: 0.7718 (mmp) REVERT: K 118 ASN cc_start: 0.9409 (m110) cc_final: 0.8908 (m110) REVERT: K 225 ASN cc_start: 0.9284 (p0) cc_final: 0.8898 (p0) REVERT: L 26 MET cc_start: 0.9236 (mmt) cc_final: 0.9006 (mmt) REVERT: L 176 MET cc_start: 0.8649 (ppp) cc_final: 0.8239 (ppp) REVERT: M 27 MET cc_start: 0.8930 (tpp) cc_final: 0.8700 (tpp) REVERT: M 136 MET cc_start: 0.7373 (mtp) cc_final: 0.7168 (mtp) REVERT: N 116 MET cc_start: 0.8006 (mmt) cc_final: 0.7601 (mmp) REVERT: N 119 MET cc_start: 0.7884 (ppp) cc_final: 0.7627 (ppp) REVERT: N 120 MET cc_start: 0.9053 (ttp) cc_final: 0.8698 (ttm) REVERT: N 147 MET cc_start: 0.8385 (mmm) cc_final: 0.8115 (mmm) REVERT: O 54 MET cc_start: 0.8819 (mmm) cc_final: 0.8492 (tmm) REVERT: O 135 MET cc_start: 0.8646 (tpp) cc_final: 0.8225 (tpp) REVERT: P 14 MET cc_start: 0.9089 (ttm) cc_final: 0.8815 (ttp) REVERT: P 18 ASN cc_start: 0.8914 (m-40) cc_final: 0.8550 (m-40) REVERT: P 33 GLN cc_start: 0.9304 (tt0) cc_final: 0.8701 (tm-30) REVERT: P 34 MET cc_start: 0.9318 (tmm) cc_final: 0.9064 (tmm) REVERT: P 131 MET cc_start: 0.8433 (tmm) cc_final: 0.6584 (tmm) REVERT: P 146 MET cc_start: 0.9096 (mtp) cc_final: 0.8275 (mtp) REVERT: Q 69 MET cc_start: 0.9281 (mmm) cc_final: 0.8519 (mtp) REVERT: R 45 MET cc_start: 0.7649 (tpt) cc_final: 0.7367 (tpp) REVERT: R 100 MET cc_start: 0.8685 (mtm) cc_final: 0.8257 (mtp) REVERT: S 31 GLU cc_start: 0.9219 (tm-30) cc_final: 0.8921 (tm-30) REVERT: S 172 MET cc_start: 0.9353 (tpt) cc_final: 0.8808 (tpp) REVERT: T 64 LYS cc_start: 0.9692 (ttmm) cc_final: 0.9469 (ttmm) REVERT: T 108 ASN cc_start: 0.8818 (p0) cc_final: 0.8376 (p0) REVERT: T 127 MET cc_start: 0.8617 (ttm) cc_final: 0.8276 (tpp) REVERT: T 180 ASP cc_start: 0.8912 (t0) cc_final: 0.8195 (t0) REVERT: T 214 MET cc_start: 0.8272 (tmm) cc_final: 0.7977 (tmm) REVERT: g 155 ASP cc_start: 0.8574 (t0) cc_final: 0.8261 (t0) REVERT: h 39 LYS cc_start: 0.8896 (tmtt) cc_final: 0.8471 (ptmt) REVERT: h 70 LYS cc_start: 0.8305 (ptpt) cc_final: 0.7817 (tptt) REVERT: h 74 LEU cc_start: 0.9532 (tp) cc_final: 0.9326 (tp) REVERT: h 79 MET cc_start: 0.3252 (tpt) cc_final: 0.2798 (tpt) REVERT: i 174 MET cc_start: 0.8952 (ptm) cc_final: 0.8463 (ppp) REVERT: j 28 LYS cc_start: 0.8603 (mptt) cc_final: 0.8338 (mmtp) REVERT: j 117 ARG cc_start: 0.8727 (tmt170) cc_final: 0.8160 (ttp80) REVERT: j 221 ASN cc_start: 0.8706 (t0) cc_final: 0.8284 (t0) REVERT: k 78 MET cc_start: 0.9208 (ptp) cc_final: 0.8053 (ppp) REVERT: k 90 ASP cc_start: 0.9296 (t0) cc_final: 0.8987 (t70) REVERT: k 156 MET cc_start: 0.8751 (ttt) cc_final: 0.8216 (tpt) REVERT: k 228 MET cc_start: 0.6941 (mpp) cc_final: 0.6582 (mpp) REVERT: l 132 LEU cc_start: 0.9461 (mt) cc_final: 0.9250 (mt) REVERT: l 180 MET cc_start: 0.8879 (tpp) cc_final: 0.8295 (tpp) REVERT: m 113 ASP cc_start: 0.9079 (m-30) cc_final: 0.8805 (m-30) REVERT: m 181 MET cc_start: 0.8290 (ppp) cc_final: 0.7562 (ppp) REVERT: n 33 LYS cc_start: 0.8993 (mmmt) cc_final: 0.8718 (mmtp) REVERT: n 95 MET cc_start: 0.8739 (mpp) cc_final: 0.8212 (mpp) REVERT: o 84 LYS cc_start: 0.9544 (ptmt) cc_final: 0.9222 (ttmm) REVERT: o 146 MET cc_start: 0.7831 (mtp) cc_final: 0.6141 (ttm) REVERT: o 150 GLU cc_start: 0.9195 (mt-10) cc_final: 0.8947 (tt0) REVERT: o 165 ASN cc_start: 0.8676 (t0) cc_final: 0.8211 (t0) REVERT: p 88 MET cc_start: 0.9508 (tmm) cc_final: 0.9113 (tmm) REVERT: p 146 MET cc_start: 0.8872 (mtm) cc_final: 0.8608 (mtp) REVERT: p 158 MET cc_start: 0.7179 (mtp) cc_final: 0.6443 (ttm) REVERT: q 38 MET cc_start: 0.9202 (mmp) cc_final: 0.8733 (mmp) REVERT: q 58 GLU cc_start: 0.9263 (mm-30) cc_final: 0.9047 (mm-30) REVERT: q 118 MET cc_start: 0.8686 (tpp) cc_final: 0.8338 (tpp) REVERT: r 45 MET cc_start: 0.8992 (ttm) cc_final: 0.8305 (tmm) REVERT: r 56 GLU cc_start: 0.8914 (mt-10) cc_final: 0.8664 (mp0) REVERT: r 81 LYS cc_start: 0.9577 (tptt) cc_final: 0.9350 (tppp) REVERT: s 83 MET cc_start: 0.7896 (ttt) cc_final: 0.7606 (ttt) REVERT: t 26 MET cc_start: 0.8407 (mtt) cc_final: 0.8148 (ttm) REVERT: t 43 MET cc_start: 0.9301 (tmm) cc_final: 0.8431 (tmm) REVERT: t 51 LEU cc_start: 0.9393 (tp) cc_final: 0.9002 (tp) REVERT: t 127 MET cc_start: 0.9366 (ttp) cc_final: 0.8815 (ttp) REVERT: t 167 ASP cc_start: 0.8947 (t70) cc_final: 0.8686 (t0) REVERT: t 180 ASP cc_start: 0.8924 (t0) cc_final: 0.8433 (t0) REVERT: t 214 MET cc_start: 0.8683 (mpp) cc_final: 0.8314 (mpp) outliers start: 15 outliers final: 6 residues processed: 1054 average time/residue: 0.9229 time to fit residues: 1679.8218 Evaluate side-chains 783 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 776 time to evaluate : 9.523 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1195 optimal weight: 9.9990 chunk 909 optimal weight: 10.0000 chunk 627 optimal weight: 5.9990 chunk 133 optimal weight: 7.9990 chunk 577 optimal weight: 1.9990 chunk 812 optimal weight: 20.0000 chunk 1214 optimal weight: 0.9990 chunk 1285 optimal weight: 20.0000 chunk 634 optimal weight: 30.0000 chunk 1150 optimal weight: 2.9990 chunk 346 optimal weight: 9.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 189 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 338 HIS ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 412 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 415 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 595 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 170 GLN W 380 GLN ** X 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 152 GLN ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** 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 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 9 GLN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 149 ASN ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 77 GLN ** c 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN c 237 HIS ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 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 757 ASN ** f 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 337 ASN C 377 HIS D 278 GLN ** D 414 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 86 GLN F 207 ASN ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 119 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN J 200 GLN K 155 HIS ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 75 ASN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 95 GLN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 159 ASN k 152 GLN k 164 GLN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 89 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.4559 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 106839 Z= 0.233 Angle : 0.696 16.240 144476 Z= 0.358 Chirality : 0.045 0.217 16416 Planarity : 0.005 0.083 18682 Dihedral : 6.581 118.362 14831 Min Nonbonded Distance : 1.850 Molprobity Statistics. All-atom Clashscore : 15.58 Ramachandran Plot: Outliers : 0.21 % Allowed : 9.16 % Favored : 90.63 % Rotamer: Outliers : 0.10 % Allowed : 3.48 % Favored : 96.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.07), residues: 13386 helix: -0.12 (0.07), residues: 5985 sheet: -0.73 (0.12), residues: 1890 loop : -2.59 (0.08), residues: 5511 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP j 156 HIS 0.009 0.001 HIS a 82 PHE 0.044 0.002 PHE A 274 TYR 0.035 0.001 TYR V 212 ARG 0.015 0.001 ARG T 179 *********************** 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 979 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 968 time to evaluate : 9.402 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: U 137 MET cc_start: 0.8778 (mmm) cc_final: 0.8542 (mmm) REVERT: U 165 LYS cc_start: 0.8105 (pttp) cc_final: 0.7818 (pttp) REVERT: U 176 MET cc_start: -0.1660 (mmm) cc_final: -0.2603 (ptt) REVERT: U 239 GLU cc_start: 0.1263 (OUTLIER) cc_final: -0.0915 (tm-30) REVERT: U 333 MET cc_start: 0.8595 (ptp) cc_final: 0.8155 (pmm) REVERT: U 486 MET cc_start: 0.7573 (ttp) cc_final: 0.6928 (tmm) REVERT: U 654 MET cc_start: 0.8694 (mmm) cc_final: 0.8321 (mmm) REVERT: U 675 MET cc_start: 0.8674 (mtp) cc_final: 0.8360 (mtp) REVERT: U 757 MET cc_start: 0.8652 (tmm) cc_final: 0.8443 (tmm) REVERT: U 846 LYS cc_start: 0.8395 (mttt) cc_final: 0.8042 (mttt) REVERT: V 37 MET cc_start: 0.5776 (ptp) cc_final: 0.5483 (ptp) REVERT: V 106 ARG cc_start: 0.8753 (mtt180) cc_final: 0.8552 (mtm110) REVERT: W 1 MET cc_start: 0.6680 (tpt) cc_final: 0.6402 (mmm) REVERT: W 315 MET cc_start: 0.3897 (ppp) cc_final: 0.1420 (ptp) REVERT: W 366 MET cc_start: 0.8903 (mtp) cc_final: 0.8664 (mtp) REVERT: W 451 MET cc_start: 0.7591 (tmm) cc_final: 0.6840 (ppp) REVERT: X 90 ARG cc_start: 0.8546 (mpt180) cc_final: 0.7873 (mmt180) REVERT: X 144 GLN cc_start: 0.8499 (mm-40) cc_final: 0.8200 (mm-40) REVERT: X 212 MET cc_start: 0.9065 (tpt) cc_final: 0.8727 (tpp) REVERT: Y 104 MET cc_start: 0.7783 (ppp) cc_final: 0.7364 (ppp) REVERT: Y 105 MET cc_start: 0.9495 (ppp) cc_final: 0.9202 (ppp) REVERT: Y 179 ARG cc_start: 0.7468 (mmt180) cc_final: 0.7170 (mmm160) REVERT: Y 194 PHE cc_start: 0.7485 (m-80) cc_final: 0.7253 (m-80) REVERT: a 87 MET cc_start: 0.4067 (ppp) cc_final: 0.0238 (mmm) REVERT: a 238 TYR cc_start: 0.8054 (m-80) cc_final: 0.7852 (m-80) REVERT: b 79 GLN cc_start: 0.7535 (tp40) cc_final: 0.7216 (tp-100) REVERT: b 107 MET cc_start: 0.5287 (ttt) cc_final: 0.3672 (pmm) REVERT: b 149 ASN cc_start: 0.8369 (m-40) cc_final: 0.8074 (m-40) REVERT: c 216 MET cc_start: 0.9166 (ppp) cc_final: 0.7921 (tpt) REVERT: c 303 MET cc_start: 0.9073 (ttm) cc_final: 0.8798 (ttm) REVERT: d 61 TRP cc_start: 0.6033 (m-10) cc_final: 0.5723 (m-10) REVERT: d 168 ASP cc_start: 0.9107 (m-30) cc_final: 0.8883 (p0) REVERT: d 255 MET cc_start: 0.6307 (mmp) cc_final: 0.5944 (mmt) REVERT: f 140 LEU cc_start: 0.9072 (tt) cc_final: 0.8851 (mp) REVERT: f 170 TRP cc_start: 0.8527 (m100) cc_final: 0.7650 (m100) REVERT: f 194 TYR cc_start: 0.7943 (t80) cc_final: 0.7550 (t80) REVERT: f 370 MET cc_start: 0.8558 (ptt) cc_final: 0.8337 (ptt) REVERT: f 420 TRP cc_start: 0.8685 (m100) cc_final: 0.8472 (m-10) REVERT: f 662 MET cc_start: 0.8609 (mpp) cc_final: 0.7717 (mpp) REVERT: f 715 HIS cc_start: 0.8791 (t-90) cc_final: 0.8523 (t70) REVERT: f 740 ARG cc_start: 0.8378 (tpm170) cc_final: 0.8126 (tpm170) REVERT: f 744 MET cc_start: 0.8532 (ppp) cc_final: 0.7898 (pmm) REVERT: A 62 LEU cc_start: 0.8458 (tp) cc_final: 0.8110 (pp) REVERT: A 138 MET cc_start: 0.8706 (mmp) cc_final: 0.8084 (mmm) REVERT: A 430 MET cc_start: 0.8579 (mpp) cc_final: 0.7456 (ttt) REVERT: B 71 TYR cc_start: 0.8851 (m-80) cc_final: 0.8564 (m-80) REVERT: B 288 ASP cc_start: 0.8542 (p0) cc_final: 0.8214 (p0) REVERT: C 37 ASP cc_start: 0.9450 (t0) cc_final: 0.9241 (m-30) REVERT: C 150 MET cc_start: 0.8968 (ptp) cc_final: 0.8538 (ptm) REVERT: C 230 MET cc_start: 0.8853 (ppp) cc_final: 0.8573 (ppp) REVERT: C 277 LEU cc_start: 0.9331 (tp) cc_final: 0.9014 (tp) REVERT: D 77 GLU cc_start: 0.9534 (tt0) cc_final: 0.9191 (pt0) REVERT: D 309 MET cc_start: 0.8027 (mmm) cc_final: 0.7531 (mmm) REVERT: D 352 MET cc_start: 0.7086 (tmm) cc_final: 0.6674 (tmm) REVERT: E 1 MET cc_start: -0.1300 (pmm) cc_final: -0.2220 (tpt) REVERT: E 275 MET cc_start: 0.8379 (tpp) cc_final: 0.7915 (tpt) REVERT: E 277 MET cc_start: 0.8890 (mmp) cc_final: 0.8462 (mmm) REVERT: E 368 MET cc_start: 0.8934 (mmp) cc_final: 0.8563 (mmm) REVERT: F 259 MET cc_start: 0.8518 (tmm) cc_final: 0.8304 (tmm) REVERT: L 26 MET cc_start: 0.9245 (mmt) cc_final: 0.9045 (mmt) REVERT: L 176 MET cc_start: 0.8637 (ppp) cc_final: 0.8195 (ppp) REVERT: M 24 GLU cc_start: 0.8691 (pt0) cc_final: 0.8384 (tm-30) REVERT: M 27 MET cc_start: 0.8887 (tpp) cc_final: 0.8538 (tpp) REVERT: M 180 GLN cc_start: 0.8644 (tp-100) cc_final: 0.8407 (tp-100) REVERT: N 106 GLN cc_start: 0.9339 (tp40) cc_final: 0.8896 (tm-30) REVERT: N 116 MET cc_start: 0.7967 (mmt) cc_final: 0.7511 (mmp) REVERT: N 119 MET cc_start: 0.7958 (ppp) cc_final: 0.7680 (ppp) REVERT: N 120 MET cc_start: 0.9042 (ttp) cc_final: 0.8660 (ttm) REVERT: N 147 MET cc_start: 0.8356 (mmm) cc_final: 0.8091 (mmm) REVERT: O 54 MET cc_start: 0.8821 (mmm) cc_final: 0.8522 (tmm) REVERT: O 98 LEU cc_start: 0.9066 (mp) cc_final: 0.8782 (mt) REVERT: P 12 MET cc_start: 0.7450 (tmm) cc_final: 0.7021 (tmm) REVERT: P 33 GLN cc_start: 0.9352 (tt0) cc_final: 0.8654 (tm-30) REVERT: P 34 MET cc_start: 0.9229 (tmm) cc_final: 0.8941 (tmm) REVERT: P 131 MET cc_start: 0.8413 (tmm) cc_final: 0.6711 (tmm) REVERT: P 146 MET cc_start: 0.8936 (mtp) cc_final: 0.8237 (mtp) REVERT: Q 69 MET cc_start: 0.9305 (mmm) cc_final: 0.8497 (mtp) REVERT: R 45 MET cc_start: 0.7807 (tpt) cc_final: 0.7530 (tpp) REVERT: R 100 MET cc_start: 0.8744 (mtm) cc_final: 0.8377 (mpp) REVERT: S 31 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8763 (tm-30) REVERT: S 158 MET cc_start: 0.8209 (mtm) cc_final: 0.7985 (mtp) REVERT: S 172 MET cc_start: 0.9301 (tpt) cc_final: 0.8761 (tpp) REVERT: T 64 LYS cc_start: 0.9661 (ttmm) cc_final: 0.9453 (ttmm) REVERT: T 107 TRP cc_start: 0.8882 (m100) cc_final: 0.8578 (m100) REVERT: T 127 MET cc_start: 0.8532 (ttm) cc_final: 0.8154 (ttp) REVERT: T 167 ASP cc_start: 0.9026 (p0) cc_final: 0.8725 (p0) REVERT: T 180 ASP cc_start: 0.9004 (t0) cc_final: 0.8331 (t0) REVERT: T 214 MET cc_start: 0.8298 (tmm) cc_final: 0.7968 (tmm) REVERT: g 155 ASP cc_start: 0.8626 (t0) cc_final: 0.8310 (t0) REVERT: h 39 LYS cc_start: 0.8961 (tmtt) cc_final: 0.8520 (ptmt) REVERT: h 70 LYS cc_start: 0.8439 (ptpt) cc_final: 0.7938 (tptt) REVERT: i 174 MET cc_start: 0.9035 (ptm) cc_final: 0.8560 (ppp) REVERT: j 117 ARG cc_start: 0.8812 (tmt170) cc_final: 0.8445 (ttp80) REVERT: j 221 ASN cc_start: 0.8764 (t0) cc_final: 0.8344 (t0) REVERT: k 78 MET cc_start: 0.9181 (ptp) cc_final: 0.8096 (ppp) REVERT: k 90 ASP cc_start: 0.9327 (t0) cc_final: 0.8993 (t70) REVERT: k 118 ASN cc_start: 0.9251 (t0) cc_final: 0.9029 (m110) REVERT: k 156 MET cc_start: 0.8809 (ttt) cc_final: 0.8187 (tpt) REVERT: k 228 MET cc_start: 0.7248 (mpp) cc_final: 0.6871 (mpp) REVERT: l 26 MET cc_start: 0.8945 (mmt) cc_final: 0.8445 (tpp) REVERT: l 132 LEU cc_start: 0.9480 (mt) cc_final: 0.9273 (mt) REVERT: l 176 MET cc_start: 0.8895 (ptp) cc_final: 0.8117 (ptp) REVERT: l 180 MET cc_start: 0.8936 (tpp) cc_final: 0.8306 (tpp) REVERT: m 113 ASP cc_start: 0.9103 (m-30) cc_final: 0.8798 (m-30) REVERT: n 33 LYS cc_start: 0.8916 (mmmt) cc_final: 0.8617 (mmtp) REVERT: n 95 MET cc_start: 0.8804 (mpp) cc_final: 0.8364 (mpp) REVERT: o 64 GLU cc_start: 0.9207 (tt0) cc_final: 0.8332 (tm-30) REVERT: o 135 MET cc_start: 0.9231 (tpt) cc_final: 0.8684 (tpp) REVERT: o 150 GLU cc_start: 0.9150 (mt-10) cc_final: 0.8884 (mt-10) REVERT: o 165 ASN cc_start: 0.8763 (t0) cc_final: 0.8350 (t0) REVERT: p 146 MET cc_start: 0.8883 (mtm) cc_final: 0.8553 (mtm) REVERT: p 149 MET cc_start: 0.8962 (mmp) cc_final: 0.8657 (mmm) REVERT: p 158 MET cc_start: 0.7208 (mtp) cc_final: 0.6212 (ttm) REVERT: q 38 MET cc_start: 0.9148 (mmp) cc_final: 0.8840 (mmp) REVERT: q 118 MET cc_start: 0.8739 (tpp) cc_final: 0.8459 (tpp) REVERT: q 166 GLU cc_start: 0.9014 (tp30) cc_final: 0.8778 (tp30) REVERT: r 45 MET cc_start: 0.8989 (ttm) cc_final: 0.8328 (tmm) REVERT: r 56 GLU cc_start: 0.8960 (mt-10) cc_final: 0.8732 (mp0) REVERT: r 81 LYS cc_start: 0.9587 (tptt) cc_final: 0.9341 (tppp) REVERT: t 26 MET cc_start: 0.8598 (mtt) cc_final: 0.8027 (mmm) REVERT: t 110 MET cc_start: 0.9068 (mpp) cc_final: 0.8633 (mpp) REVERT: t 127 MET cc_start: 0.9382 (ttp) cc_final: 0.8816 (ttp) REVERT: t 167 ASP cc_start: 0.8942 (t70) cc_final: 0.8727 (t0) REVERT: t 180 ASP cc_start: 0.8846 (t0) cc_final: 0.8395 (t0) REVERT: t 214 MET cc_start: 0.8770 (mpp) cc_final: 0.8290 (mpp) outliers start: 11 outliers final: 6 residues processed: 978 average time/residue: 0.9061 time to fit residues: 1535.4088 Evaluate side-chains 749 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 742 time to evaluate : 9.559 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1070 optimal weight: 4.9990 chunk 729 optimal weight: 1.9990 chunk 18 optimal weight: 9.9990 chunk 957 optimal weight: 1.9990 chunk 530 optimal weight: 9.9990 chunk 1097 optimal weight: 7.9990 chunk 888 optimal weight: 4.9990 chunk 1 optimal weight: 3.9990 chunk 656 optimal weight: 20.0000 chunk 1153 optimal weight: 1.9990 chunk 324 optimal weight: 50.0000 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 412 HIS ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 888 GLN ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN ** X 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 148 HIS X 152 GLN ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** 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 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN ** d 96 HIS ** 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 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 325 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 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 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 60 ASN ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 50 ASN ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 337 ASN D 257 ASN D 414 HIS ** E 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 225 HIS ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN Q 87 ASN ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 123 GLN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 116 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** ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8142 moved from start: 0.4922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 106839 Z= 0.200 Angle : 0.666 15.000 144476 Z= 0.342 Chirality : 0.044 0.206 16416 Planarity : 0.004 0.077 18682 Dihedral : 6.376 114.488 14831 Min Nonbonded Distance : 1.903 Molprobity Statistics. All-atom Clashscore : 14.75 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.95 % Favored : 90.87 % Rotamer: Outliers : 0.05 % Allowed : 2.74 % Favored : 97.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.51 (0.07), residues: 13386 helix: 0.17 (0.07), residues: 6003 sheet: -0.68 (0.12), residues: 1901 loop : -2.48 (0.08), residues: 5482 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP X 225 HIS 0.008 0.001 HIS U 70 PHE 0.030 0.001 PHE d 105 TYR 0.029 0.001 TYR V 181 ARG 0.012 0.000 ARG C 334 *********************** 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 967 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 961 time to evaluate : 9.493 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: U 137 MET cc_start: 0.8877 (mmm) cc_final: 0.8601 (mmm) REVERT: U 165 LYS cc_start: 0.7978 (pttp) cc_final: 0.7681 (pttp) REVERT: U 176 MET cc_start: -0.1325 (mmm) cc_final: -0.2382 (ptt) REVERT: U 333 MET cc_start: 0.8694 (ptp) cc_final: 0.8162 (pmm) REVERT: U 654 MET cc_start: 0.8707 (mmm) cc_final: 0.8295 (mmm) REVERT: U 675 MET cc_start: 0.8721 (mtp) cc_final: 0.8416 (mtp) REVERT: U 725 MET cc_start: 0.6687 (tmm) cc_final: 0.6446 (ppp) REVERT: U 846 LYS cc_start: 0.8584 (mttt) cc_final: 0.8233 (mttt) REVERT: V 37 MET cc_start: 0.5954 (ptp) cc_final: 0.5750 (ptp) REVERT: V 106 ARG cc_start: 0.8755 (mtt180) cc_final: 0.8550 (mtm110) REVERT: W 1 MET cc_start: 0.6634 (tpt) cc_final: 0.6415 (mmm) REVERT: W 190 MET cc_start: 0.8989 (ptp) cc_final: 0.8668 (mpp) REVERT: W 366 MET cc_start: 0.8965 (mtp) cc_final: 0.8425 (mtm) REVERT: W 436 MET cc_start: 0.9591 (ppp) cc_final: 0.9265 (ppp) REVERT: W 451 MET cc_start: 0.7740 (tmm) cc_final: 0.7025 (ppp) REVERT: X 78 ASN cc_start: 0.8333 (m-40) cc_final: 0.7717 (p0) REVERT: X 90 ARG cc_start: 0.8506 (mpt180) cc_final: 0.7903 (mmt180) REVERT: X 212 MET cc_start: 0.8910 (tpt) cc_final: 0.8592 (tpp) REVERT: X 374 PHE cc_start: 0.8111 (m-80) cc_final: 0.7666 (m-80) REVERT: Y 50 MET cc_start: 0.7445 (mmp) cc_final: 0.7141 (mmm) REVERT: Y 104 MET cc_start: 0.7952 (ppp) cc_final: 0.7568 (ppp) REVERT: Y 105 MET cc_start: 0.9484 (ppp) cc_final: 0.9155 (ppp) REVERT: Y 179 ARG cc_start: 0.7736 (mmt180) cc_final: 0.7411 (mmm160) REVERT: Y 188 CYS cc_start: 0.8779 (m) cc_final: 0.8154 (t) REVERT: Y 245 GLU cc_start: 0.7986 (pm20) cc_final: 0.7656 (tt0) REVERT: Y 385 ARG cc_start: 0.8757 (mtt90) cc_final: 0.8293 (ttm110) REVERT: a 87 MET cc_start: 0.4930 (ppp) cc_final: 0.1286 (mmm) REVERT: a 238 TYR cc_start: 0.8008 (m-80) cc_final: 0.7679 (m-10) REVERT: b 79 GLN cc_start: 0.7356 (tp40) cc_final: 0.6998 (tp-100) REVERT: b 107 MET cc_start: 0.5258 (ttt) cc_final: 0.3718 (pmm) REVERT: b 149 ASN cc_start: 0.8631 (m-40) cc_final: 0.7927 (t0) REVERT: b 151 GLU cc_start: 0.9244 (pm20) cc_final: 0.8978 (pm20) REVERT: c 216 MET cc_start: 0.9148 (ppp) cc_final: 0.7954 (tpt) REVERT: c 248 MET cc_start: 0.9238 (mmm) cc_final: 0.8873 (mmp) REVERT: d 168 ASP cc_start: 0.9105 (m-30) cc_final: 0.8877 (p0) REVERT: f 140 LEU cc_start: 0.9088 (tt) cc_final: 0.8869 (mp) REVERT: f 170 TRP cc_start: 0.8557 (m100) cc_final: 0.7736 (m100) REVERT: f 182 GLU cc_start: 0.9071 (mt-10) cc_final: 0.8776 (mt-10) REVERT: f 294 MET cc_start: 0.2396 (mmt) cc_final: 0.0456 (mmt) REVERT: f 370 MET cc_start: 0.8567 (ptt) cc_final: 0.8364 (ptt) REVERT: f 407 MET cc_start: 0.9223 (mtp) cc_final: 0.8537 (ttm) REVERT: f 416 MET cc_start: 0.8984 (ttp) cc_final: 0.8401 (ppp) REVERT: f 477 MET cc_start: 0.7926 (tpp) cc_final: 0.7286 (tmm) REVERT: f 645 ASP cc_start: 0.7823 (p0) cc_final: 0.7600 (p0) REVERT: f 662 MET cc_start: 0.8683 (mpp) cc_final: 0.7741 (mpp) REVERT: f 744 MET cc_start: 0.8532 (ppp) cc_final: 0.7916 (pmm) REVERT: f 781 TYR cc_start: 0.9245 (t80) cc_final: 0.8553 (t80) REVERT: A 138 MET cc_start: 0.8679 (mmp) cc_final: 0.8065 (mmm) REVERT: A 430 MET cc_start: 0.8604 (mpp) cc_final: 0.7519 (ttt) REVERT: B 71 TYR cc_start: 0.8762 (m-80) cc_final: 0.8501 (m-80) REVERT: B 288 ASP cc_start: 0.8520 (p0) cc_final: 0.8175 (p0) REVERT: C 37 ASP cc_start: 0.9465 (t0) cc_final: 0.9226 (m-30) REVERT: C 150 MET cc_start: 0.8963 (ptp) cc_final: 0.8697 (ptm) REVERT: C 273 MET cc_start: 0.8933 (tmm) cc_final: 0.8514 (tmm) REVERT: C 277 LEU cc_start: 0.9334 (tp) cc_final: 0.9111 (tp) REVERT: D 77 GLU cc_start: 0.9520 (tt0) cc_final: 0.9114 (pt0) REVERT: D 309 MET cc_start: 0.8263 (mmm) cc_final: 0.8050 (mmm) REVERT: D 313 ARG cc_start: 0.7354 (pmt-80) cc_final: 0.7099 (pmt170) REVERT: D 352 MET cc_start: 0.7179 (tmm) cc_final: 0.6704 (tmm) REVERT: E 1 MET cc_start: -0.1276 (pmm) cc_final: -0.2257 (tpt) REVERT: E 277 MET cc_start: 0.8935 (mmp) cc_final: 0.8600 (mmm) REVERT: E 368 MET cc_start: 0.8954 (mmp) cc_final: 0.8686 (mmm) REVERT: F 225 MET cc_start: 0.7788 (tpt) cc_final: 0.7276 (tpt) REVERT: F 259 MET cc_start: 0.8683 (tmm) cc_final: 0.8326 (tmm) REVERT: L 12 VAL cc_start: 0.9563 (t) cc_final: 0.9336 (p) REVERT: L 26 MET cc_start: 0.9242 (mmt) cc_final: 0.9010 (mmt) REVERT: L 84 LEU cc_start: 0.9620 (mt) cc_final: 0.9399 (mt) REVERT: L 176 MET cc_start: 0.8666 (ppp) cc_final: 0.8071 (ppp) REVERT: M 27 MET cc_start: 0.8773 (tpp) cc_final: 0.8361 (tpp) REVERT: M 136 MET cc_start: 0.7505 (mtt) cc_final: 0.7197 (mtp) REVERT: M 150 MET cc_start: 0.7608 (tpp) cc_final: 0.7408 (tpp) REVERT: M 184 MET cc_start: 0.8217 (mtm) cc_final: 0.8000 (mtp) REVERT: N 106 GLN cc_start: 0.9359 (tp40) cc_final: 0.8927 (tm-30) REVERT: N 116 MET cc_start: 0.7971 (mmt) cc_final: 0.7498 (mmp) REVERT: N 119 MET cc_start: 0.7883 (ppp) cc_final: 0.7616 (ppp) REVERT: N 120 MET cc_start: 0.8987 (ttp) cc_final: 0.8691 (ttm) REVERT: N 147 MET cc_start: 0.8382 (mmm) cc_final: 0.7871 (mmm) REVERT: O 54 MET cc_start: 0.8848 (mmm) cc_final: 0.8552 (tmm) REVERT: O 82 MET cc_start: 0.9110 (mtp) cc_final: 0.8854 (mtm) REVERT: O 98 LEU cc_start: 0.9067 (mp) cc_final: 0.8777 (mt) REVERT: P 14 MET cc_start: 0.9009 (ttm) cc_final: 0.8767 (ttp) REVERT: P 33 GLN cc_start: 0.9216 (tt0) cc_final: 0.8573 (tm-30) REVERT: P 34 MET cc_start: 0.9176 (tmm) cc_final: 0.8729 (tmm) REVERT: P 131 MET cc_start: 0.8337 (tmm) cc_final: 0.6849 (tmm) REVERT: P 146 MET cc_start: 0.9087 (mtp) cc_final: 0.8533 (mtp) REVERT: Q 35 MET cc_start: 0.8676 (mmt) cc_final: 0.8308 (mmm) REVERT: Q 69 MET cc_start: 0.9310 (mmm) cc_final: 0.8502 (mtp) REVERT: R 45 MET cc_start: 0.7835 (tpt) cc_final: 0.7505 (tpp) REVERT: R 83 LEU cc_start: 0.9728 (tp) cc_final: 0.9516 (tp) REVERT: R 100 MET cc_start: 0.8686 (mtm) cc_final: 0.8404 (mtp) REVERT: S 158 MET cc_start: 0.8381 (mtm) cc_final: 0.8040 (mtp) REVERT: S 172 MET cc_start: 0.9305 (tpt) cc_final: 0.8817 (tpp) REVERT: T 43 MET cc_start: 0.8785 (ttt) cc_final: 0.8454 (ttt) REVERT: T 64 LYS cc_start: 0.9681 (ttmm) cc_final: 0.9405 (ttmm) REVERT: T 107 TRP cc_start: 0.8863 (m100) cc_final: 0.8631 (m100) REVERT: T 127 MET cc_start: 0.8577 (ttm) cc_final: 0.8245 (ttp) REVERT: T 180 ASP cc_start: 0.8986 (t0) cc_final: 0.8432 (t0) REVERT: T 214 MET cc_start: 0.8400 (tmm) cc_final: 0.8052 (tmm) REVERT: g 155 ASP cc_start: 0.8597 (t0) cc_final: 0.8264 (t0) REVERT: h 70 LYS cc_start: 0.8461 (ptpt) cc_final: 0.7987 (tptt) REVERT: h 74 LEU cc_start: 0.9566 (tp) cc_final: 0.9343 (tp) REVERT: i 174 MET cc_start: 0.9097 (ptm) cc_final: 0.8636 (ppp) REVERT: j 117 ARG cc_start: 0.8819 (tmt170) cc_final: 0.8279 (ttp80) REVERT: j 159 ASN cc_start: 0.7989 (t0) cc_final: 0.6970 (m-40) REVERT: j 221 ASN cc_start: 0.8747 (t0) cc_final: 0.8357 (t0) REVERT: k 78 MET cc_start: 0.9220 (ptp) cc_final: 0.8049 (tmm) REVERT: k 90 ASP cc_start: 0.9307 (t0) cc_final: 0.8958 (t70) REVERT: k 118 ASN cc_start: 0.9306 (t0) cc_final: 0.9067 (m110) REVERT: k 143 PHE cc_start: 0.9366 (m-10) cc_final: 0.9124 (m-10) REVERT: k 228 MET cc_start: 0.7456 (mpp) cc_final: 0.6915 (mpp) REVERT: l 26 MET cc_start: 0.8909 (mmt) cc_final: 0.8438 (tpp) REVERT: l 176 MET cc_start: 0.8865 (ptp) cc_final: 0.8076 (ptp) REVERT: l 180 MET cc_start: 0.8961 (tpp) cc_final: 0.8274 (tpp) REVERT: m 113 ASP cc_start: 0.9078 (m-30) cc_final: 0.8821 (m-30) REVERT: n 33 LYS cc_start: 0.8826 (mmmt) cc_final: 0.8540 (mmtp) REVERT: n 95 MET cc_start: 0.8783 (mpp) cc_final: 0.8346 (mpp) REVERT: n 120 MET cc_start: 0.8608 (ttm) cc_final: 0.8255 (mtp) REVERT: o 135 MET cc_start: 0.9223 (tpt) cc_final: 0.8848 (tpp) REVERT: o 165 ASN cc_start: 0.8743 (t0) cc_final: 0.8303 (t0) REVERT: p 85 TYR cc_start: 0.8568 (t80) cc_final: 0.8280 (t80) REVERT: p 88 MET cc_start: 0.9436 (tmm) cc_final: 0.9122 (tmm) REVERT: p 146 MET cc_start: 0.8819 (mtm) cc_final: 0.8471 (mtm) REVERT: p 149 MET cc_start: 0.9052 (mmp) cc_final: 0.8813 (mmm) REVERT: p 158 MET cc_start: 0.7218 (mtp) cc_final: 0.6377 (ttm) REVERT: q 38 MET cc_start: 0.9139 (mmp) cc_final: 0.8860 (mmp) REVERT: q 58 GLU cc_start: 0.9328 (mm-30) cc_final: 0.9040 (mm-30) REVERT: q 118 MET cc_start: 0.8802 (tpp) cc_final: 0.8427 (tpp) REVERT: q 166 GLU cc_start: 0.9062 (tp30) cc_final: 0.8822 (tp30) REVERT: r 45 MET cc_start: 0.9002 (ttm) cc_final: 0.8118 (tmm) REVERT: r 56 GLU cc_start: 0.9033 (mt-10) cc_final: 0.8776 (mp0) REVERT: r 81 LYS cc_start: 0.9614 (tptt) cc_final: 0.9365 (tppp) REVERT: r 100 MET cc_start: 0.8266 (mpp) cc_final: 0.7758 (mpp) REVERT: r 139 MET cc_start: 0.9107 (ttm) cc_final: 0.8845 (ttt) REVERT: t 26 MET cc_start: 0.8626 (mtt) cc_final: 0.7826 (mmm) REVERT: t 110 MET cc_start: 0.9132 (mpp) cc_final: 0.8670 (mpp) REVERT: t 127 MET cc_start: 0.9467 (ttp) cc_final: 0.8980 (ttp) REVERT: t 167 ASP cc_start: 0.8901 (t70) cc_final: 0.8647 (t0) REVERT: t 180 ASP cc_start: 0.8768 (t0) cc_final: 0.8295 (t0) REVERT: t 214 MET cc_start: 0.8811 (mpp) cc_final: 0.8272 (mpp) outliers start: 6 outliers final: 5 residues processed: 967 average time/residue: 0.9752 time to fit residues: 1637.2123 Evaluate side-chains 740 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 735 time to evaluate : 8.979 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 432 optimal weight: 50.0000 chunk 1157 optimal weight: 5.9990 chunk 254 optimal weight: 6.9990 chunk 754 optimal weight: 9.9990 chunk 317 optimal weight: 0.9990 chunk 1286 optimal weight: 10.0000 chunk 1068 optimal weight: 6.9990 chunk 595 optimal weight: 8.9990 chunk 106 optimal weight: 7.9990 chunk 425 optimal weight: 20.0000 chunk 675 optimal weight: 9.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 777 HIS ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 78 HIS V 214 HIS ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN X 105 GLN X 148 HIS X 152 GLN X 380 GLN Y 178 ASN ** Y 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** 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 225 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 277 ASN ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** 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 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 77 GLN ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 715 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 750 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 866 GLN ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 148 GLN ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 86 GLN ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 123 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN ** J 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 HIS P 93 ASN ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 155 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 101 ASN ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8234 moved from start: 0.5566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.104 106839 Z= 0.309 Angle : 0.735 14.460 144476 Z= 0.379 Chirality : 0.045 0.198 16416 Planarity : 0.005 0.094 18682 Dihedral : 6.472 120.834 14831 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 19.03 Ramachandran Plot: Outliers : 0.17 % Allowed : 9.87 % Favored : 89.96 % Rotamer: Outliers : 0.07 % Allowed : 3.07 % Favored : 96.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.48 (0.07), residues: 13386 helix: 0.19 (0.07), residues: 5987 sheet: -0.64 (0.12), residues: 1894 loop : -2.45 (0.08), residues: 5505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP a 335 HIS 0.023 0.001 HIS U 70 PHE 0.041 0.002 PHE d 105 TYR 0.040 0.002 TYR V 212 ARG 0.014 0.001 ARG C 334 *********************** 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 901 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 893 time to evaluate : 8.921 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 165 LYS cc_start: 0.8336 (pttp) cc_final: 0.8001 (pttp) REVERT: U 176 MET cc_start: -0.1534 (mmm) cc_final: -0.2480 (ptt) REVERT: U 333 MET cc_start: 0.8867 (ptp) cc_final: 0.8307 (pmm) REVERT: U 654 MET cc_start: 0.8804 (mmm) cc_final: 0.8350 (mmm) REVERT: U 675 MET cc_start: 0.8872 (mtp) cc_final: 0.8601 (mtp) REVERT: U 775 LEU cc_start: 0.8642 (mt) cc_final: 0.7695 (tp) REVERT: U 846 LYS cc_start: 0.8666 (mttt) cc_final: 0.8320 (mttt) REVERT: V 106 ARG cc_start: 0.8768 (mtt180) cc_final: 0.8535 (mtm110) REVERT: V 174 PHE cc_start: 0.8281 (m-80) cc_final: 0.7949 (m-80) REVERT: V 403 ILE cc_start: 0.8799 (tt) cc_final: 0.8464 (pt) REVERT: W 1 MET cc_start: 0.6631 (tpt) cc_final: 0.6393 (mmm) REVERT: W 309 PHE cc_start: 0.8057 (m-10) cc_final: 0.7763 (m-10) REVERT: W 315 MET cc_start: 0.3824 (ppp) cc_final: 0.0197 (mtp) REVERT: W 436 MET cc_start: 0.9535 (ppp) cc_final: 0.9296 (ppp) REVERT: W 451 MET cc_start: 0.7771 (tmm) cc_final: 0.7081 (ppp) REVERT: X 90 ARG cc_start: 0.8587 (mpt180) cc_final: 0.7977 (mmt180) REVERT: X 212 MET cc_start: 0.8970 (tpt) cc_final: 0.8722 (tpp) REVERT: X 260 MET cc_start: 0.8451 (ptt) cc_final: 0.7679 (ptt) REVERT: Y 63 TRP cc_start: 0.7614 (t60) cc_final: 0.7358 (t60) REVERT: Y 104 MET cc_start: 0.7969 (ppp) cc_final: 0.7513 (ppp) REVERT: Y 105 MET cc_start: 0.9480 (ppp) cc_final: 0.9132 (ppp) REVERT: Y 179 ARG cc_start: 0.7993 (mmt180) cc_final: 0.7635 (mmm160) REVERT: Y 188 CYS cc_start: 0.8798 (m) cc_final: 0.8134 (t) REVERT: Y 385 ARG cc_start: 0.8857 (mtt90) cc_final: 0.8298 (ttm110) REVERT: a 87 MET cc_start: 0.4891 (ppp) cc_final: 0.1316 (mmm) REVERT: a 238 TYR cc_start: 0.8073 (m-80) cc_final: 0.7818 (m-10) REVERT: b 79 GLN cc_start: 0.7636 (tp40) cc_final: 0.7106 (tp-100) REVERT: b 107 MET cc_start: 0.5067 (ttt) cc_final: 0.3736 (pmm) REVERT: b 149 ASN cc_start: 0.8646 (m-40) cc_final: 0.8281 (m-40) REVERT: b 151 GLU cc_start: 0.9395 (pm20) cc_final: 0.9117 (pm20) REVERT: c 216 MET cc_start: 0.9207 (ppp) cc_final: 0.8070 (tpt) REVERT: c 234 TYR cc_start: 0.8981 (m-80) cc_final: 0.8752 (m-80) REVERT: c 248 MET cc_start: 0.9210 (mmm) cc_final: 0.8878 (mmp) REVERT: c 292 MET cc_start: 0.8889 (ppp) cc_final: 0.8433 (ppp) REVERT: d 168 ASP cc_start: 0.9212 (m-30) cc_final: 0.8948 (p0) REVERT: e 67 MET cc_start: 0.8052 (pmm) cc_final: 0.7810 (pmm) REVERT: f 140 LEU cc_start: 0.9207 (tt) cc_final: 0.8532 (tt) REVERT: f 170 TRP cc_start: 0.8809 (m100) cc_final: 0.7980 (m100) REVERT: f 182 GLU cc_start: 0.9080 (mt-10) cc_final: 0.8703 (mt-10) REVERT: f 194 TYR cc_start: 0.7918 (t80) cc_final: 0.7540 (t80) REVERT: f 416 MET cc_start: 0.8953 (ttp) cc_final: 0.8279 (ppp) REVERT: f 477 MET cc_start: 0.7833 (tpp) cc_final: 0.7501 (tpp) REVERT: f 662 MET cc_start: 0.8868 (mpp) cc_final: 0.7994 (mpp) REVERT: f 740 ARG cc_start: 0.8390 (tpm170) cc_final: 0.8041 (mmp80) REVERT: f 744 MET cc_start: 0.8628 (ppp) cc_final: 0.8008 (pmm) REVERT: f 781 TYR cc_start: 0.9271 (t80) cc_final: 0.8901 (t80) REVERT: f 845 ARG cc_start: 0.9225 (tpm170) cc_final: 0.8893 (ttp80) REVERT: A 138 MET cc_start: 0.8706 (mmp) cc_final: 0.8043 (mmm) REVERT: A 263 MET cc_start: 0.8379 (ppp) cc_final: 0.8146 (ppp) REVERT: A 430 MET cc_start: 0.8743 (mpp) cc_final: 0.7767 (ttt) REVERT: B 288 ASP cc_start: 0.8626 (p0) cc_final: 0.8303 (p0) REVERT: C 37 ASP cc_start: 0.9472 (t0) cc_final: 0.9185 (m-30) REVERT: C 230 MET cc_start: 0.8722 (ppp) cc_final: 0.8502 (ppp) REVERT: C 273 MET cc_start: 0.9029 (tmm) cc_final: 0.8752 (tmm) REVERT: C 277 LEU cc_start: 0.9465 (tp) cc_final: 0.9205 (tp) REVERT: C 405 TRP cc_start: 0.7548 (t-100) cc_final: 0.7347 (t-100) REVERT: D 77 GLU cc_start: 0.9501 (tt0) cc_final: 0.9062 (pt0) REVERT: D 246 MET cc_start: 0.8578 (ppp) cc_final: 0.8274 (ppp) REVERT: D 352 MET cc_start: 0.7530 (tmm) cc_final: 0.7287 (tmm) REVERT: E 1 MET cc_start: -0.1004 (pmm) cc_final: -0.2013 (tpt) REVERT: E 232 MET cc_start: 0.5921 (ppp) cc_final: 0.5619 (ppp) REVERT: E 368 MET cc_start: 0.9035 (mmp) cc_final: 0.8703 (mmm) REVERT: F 259 MET cc_start: 0.8703 (tmm) cc_final: 0.8345 (tmm) REVERT: F 268 VAL cc_start: 0.8798 (t) cc_final: 0.8048 (t) REVERT: F 366 MET cc_start: 0.8848 (tpt) cc_final: 0.8641 (tpp) REVERT: G 9 PHE cc_start: 0.6545 (t80) cc_final: 0.6197 (t80) REVERT: G 131 MET cc_start: 0.8272 (mmp) cc_final: 0.8015 (tpp) REVERT: L 12 VAL cc_start: 0.9649 (t) cc_final: 0.9449 (p) REVERT: L 84 LEU cc_start: 0.9627 (mt) cc_final: 0.9342 (mt) REVERT: L 176 MET cc_start: 0.8882 (ppp) cc_final: 0.8356 (ppp) REVERT: M 27 MET cc_start: 0.8855 (tpp) cc_final: 0.8447 (tpp) REVERT: M 184 MET cc_start: 0.8358 (mtm) cc_final: 0.8127 (mtp) REVERT: N 57 ASP cc_start: 0.8737 (t0) cc_final: 0.8450 (t70) REVERT: N 106 GLN cc_start: 0.9383 (tp40) cc_final: 0.8905 (tm-30) REVERT: N 116 MET cc_start: 0.8080 (mmt) cc_final: 0.7646 (mmm) REVERT: N 119 MET cc_start: 0.8057 (ppp) cc_final: 0.7801 (ppp) REVERT: N 120 MET cc_start: 0.9023 (ttp) cc_final: 0.8743 (ttm) REVERT: N 147 MET cc_start: 0.8424 (mmm) cc_final: 0.8157 (mmm) REVERT: P 33 GLN cc_start: 0.9347 (tt0) cc_final: 0.8628 (tm-30) REVERT: P 34 MET cc_start: 0.9276 (tmm) cc_final: 0.9030 (tmm) REVERT: P 131 MET cc_start: 0.8469 (tmm) cc_final: 0.6874 (tmm) REVERT: P 146 MET cc_start: 0.9052 (mtp) cc_final: 0.8595 (mtp) REVERT: Q 2 GLU cc_start: 0.8704 (mp0) cc_final: 0.8296 (mp0) REVERT: Q 35 MET cc_start: 0.8749 (mmt) cc_final: 0.8413 (mmm) REVERT: Q 69 MET cc_start: 0.9443 (mmm) cc_final: 0.8559 (mtp) REVERT: R 83 LEU cc_start: 0.9733 (tp) cc_final: 0.9527 (tp) REVERT: S 172 MET cc_start: 0.9423 (tpt) cc_final: 0.8873 (tpp) REVERT: T 64 LYS cc_start: 0.9694 (ttmm) cc_final: 0.9438 (ttmm) REVERT: T 127 MET cc_start: 0.8754 (ttm) cc_final: 0.8308 (tpp) REVERT: T 180 ASP cc_start: 0.8849 (t0) cc_final: 0.8358 (t0) REVERT: T 214 MET cc_start: 0.8404 (tmm) cc_final: 0.8069 (tmm) REVERT: h 70 LYS cc_start: 0.8604 (ptpt) cc_final: 0.8115 (tptt) REVERT: h 74 LEU cc_start: 0.9574 (tp) cc_final: 0.9368 (tp) REVERT: i 174 MET cc_start: 0.9146 (ptm) cc_final: 0.8707 (ppp) REVERT: j 159 ASN cc_start: 0.8425 (t0) cc_final: 0.8033 (m-40) REVERT: k 78 MET cc_start: 0.9233 (ptp) cc_final: 0.8025 (tmm) REVERT: k 90 ASP cc_start: 0.9387 (t0) cc_final: 0.8994 (t70) REVERT: k 156 MET cc_start: 0.9475 (tmm) cc_final: 0.9269 (tmm) REVERT: k 228 MET cc_start: 0.7769 (mpp) cc_final: 0.7307 (mpp) REVERT: l 132 LEU cc_start: 0.9529 (mt) cc_final: 0.9305 (mt) REVERT: l 176 MET cc_start: 0.8768 (ptp) cc_final: 0.8072 (ptp) REVERT: l 180 MET cc_start: 0.9049 (tpp) cc_final: 0.8366 (tpp) REVERT: m 113 ASP cc_start: 0.9173 (m-30) cc_final: 0.8882 (m-30) REVERT: n 33 LYS cc_start: 0.8839 (mmmt) cc_final: 0.8558 (mmtp) REVERT: n 95 MET cc_start: 0.8771 (mpp) cc_final: 0.7959 (mpp) REVERT: n 116 MET cc_start: 0.8797 (mmm) cc_final: 0.8549 (mmm) REVERT: n 120 MET cc_start: 0.8548 (ttm) cc_final: 0.8111 (mtp) REVERT: o 135 MET cc_start: 0.9364 (tpt) cc_final: 0.8889 (tpp) REVERT: o 165 ASN cc_start: 0.8767 (t0) cc_final: 0.8360 (t0) REVERT: p 14 MET cc_start: 0.8938 (tpp) cc_final: 0.8676 (tpp) REVERT: p 146 MET cc_start: 0.8910 (mtm) cc_final: 0.8600 (mtm) REVERT: p 158 MET cc_start: 0.7327 (mtp) cc_final: 0.6613 (ttm) REVERT: q 58 GLU cc_start: 0.9318 (mm-30) cc_final: 0.8914 (mm-30) REVERT: q 62 LYS cc_start: 0.8977 (mptt) cc_final: 0.8531 (mmtm) REVERT: q 118 MET cc_start: 0.8870 (tpp) cc_final: 0.8497 (tpp) REVERT: r 56 GLU cc_start: 0.9103 (mt-10) cc_final: 0.8790 (mt-10) REVERT: r 81 LYS cc_start: 0.9665 (tptt) cc_final: 0.9423 (tppt) REVERT: r 139 MET cc_start: 0.9167 (ttm) cc_final: 0.8947 (ttt) REVERT: t 51 LEU cc_start: 0.9509 (tp) cc_final: 0.9256 (tp) REVERT: t 110 MET cc_start: 0.9022 (mpp) cc_final: 0.8707 (mpp) REVERT: t 127 MET cc_start: 0.9467 (ttp) cc_final: 0.8895 (ttp) REVERT: t 167 ASP cc_start: 0.8962 (t70) cc_final: 0.8740 (t0) REVERT: t 180 ASP cc_start: 0.8785 (t0) cc_final: 0.8344 (t0) REVERT: t 214 MET cc_start: 0.8856 (mpp) cc_final: 0.8221 (mpp) outliers start: 8 outliers final: 6 residues processed: 901 average time/residue: 0.9382 time to fit residues: 1474.3397 Evaluate side-chains 710 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 704 time to evaluate : 9.401 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1240 optimal weight: 8.9990 chunk 145 optimal weight: 40.0000 chunk 733 optimal weight: 10.0000 chunk 939 optimal weight: 3.9990 chunk 728 optimal weight: 3.9990 chunk 1083 optimal weight: 3.9990 chunk 718 optimal weight: 7.9990 chunk 1281 optimal weight: 0.9980 chunk 802 optimal weight: 9.9990 chunk 781 optimal weight: 9.9990 chunk 591 optimal weight: 0.2980 overall best weight: 2.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 749 GLN ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN X 105 GLN X 148 HIS X 152 GLN ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 109 ASN ** Z 157 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 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 161 ASN b 169 HIS ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 77 GLN ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 112 ASN ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 750 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 38 GLN ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 36 ASN ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 129 ASN ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN Q 82 ASN Q 87 ASN ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN i 240 HIS ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 214 ASN ** l 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.5701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 106839 Z= 0.191 Angle : 0.671 15.294 144476 Z= 0.342 Chirality : 0.045 0.247 16416 Planarity : 0.004 0.090 18682 Dihedral : 6.280 112.865 14831 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 15.82 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.96 % Favored : 90.86 % Rotamer: Outliers : 0.06 % Allowed : 1.71 % Favored : 98.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.21 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.29 (0.07), residues: 13386 helix: 0.37 (0.07), residues: 6018 sheet: -0.57 (0.12), residues: 1884 loop : -2.38 (0.08), residues: 5484 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP m 161 HIS 0.016 0.001 HIS U 70 PHE 0.034 0.001 PHE E 353 TYR 0.044 0.001 TYR Y 292 ARG 0.017 0.000 ARG f 680 *********************** 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 925 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 918 time to evaluate : 9.486 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: U 165 LYS cc_start: 0.8315 (pttp) cc_final: 0.8031 (pttp) REVERT: U 176 MET cc_start: -0.1487 (mmm) cc_final: -0.2710 (ptt) REVERT: U 333 MET cc_start: 0.8877 (ptp) cc_final: 0.8356 (pmm) REVERT: U 654 MET cc_start: 0.8935 (mmm) cc_final: 0.8528 (mmm) REVERT: U 675 MET cc_start: 0.8855 (mtp) cc_final: 0.8559 (mtp) REVERT: U 725 MET cc_start: 0.6704 (ppp) cc_final: 0.6430 (ppp) REVERT: U 846 LYS cc_start: 0.8664 (mttt) cc_final: 0.8325 (mttt) REVERT: V 106 ARG cc_start: 0.8727 (mtt180) cc_final: 0.8524 (mtm110) REVERT: V 174 PHE cc_start: 0.8230 (m-80) cc_final: 0.7965 (m-80) REVERT: V 403 ILE cc_start: 0.8820 (tt) cc_final: 0.8494 (pt) REVERT: W 1 MET cc_start: 0.6612 (tpt) cc_final: 0.6333 (mmm) REVERT: W 288 HIS cc_start: 0.8604 (m-70) cc_final: 0.8371 (m-70) REVERT: W 309 PHE cc_start: 0.8060 (m-10) cc_final: 0.7858 (m-10) REVERT: W 315 MET cc_start: 0.3423 (ppp) cc_final: 0.0849 (ptp) REVERT: W 436 MET cc_start: 0.9533 (ppp) cc_final: 0.8729 (ppp) REVERT: W 451 MET cc_start: 0.7553 (tmm) cc_final: 0.6882 (ppp) REVERT: X 78 ASN cc_start: 0.8159 (m-40) cc_final: 0.7440 (p0) REVERT: X 90 ARG cc_start: 0.8516 (mpt180) cc_final: 0.7828 (mmm160) REVERT: X 212 MET cc_start: 0.8774 (tpt) cc_final: 0.8429 (tpp) REVERT: X 260 MET cc_start: 0.8473 (ptt) cc_final: 0.7316 (ptt) REVERT: Y 63 TRP cc_start: 0.7684 (t60) cc_final: 0.7436 (t60) REVERT: Y 105 MET cc_start: 0.9445 (ppp) cc_final: 0.9125 (ppp) REVERT: Y 179 ARG cc_start: 0.7892 (mmt180) cc_final: 0.7624 (mmm160) REVERT: Y 183 TYR cc_start: 0.8043 (m-80) cc_final: 0.7826 (m-80) REVERT: Y 188 CYS cc_start: 0.8718 (m) cc_final: 0.7932 (t) REVERT: Y 385 ARG cc_start: 0.8809 (mtt90) cc_final: 0.8271 (ttm110) REVERT: Y 389 MET cc_start: 0.8019 (tpt) cc_final: 0.7529 (tpt) REVERT: Z 138 TYR cc_start: 0.5672 (m-10) cc_final: 0.5469 (m-10) REVERT: a 87 MET cc_start: 0.4897 (ppp) cc_final: 0.1517 (mmm) REVERT: a 238 TYR cc_start: 0.8039 (m-80) cc_final: 0.7777 (m-10) REVERT: b 79 GLN cc_start: 0.7662 (tp40) cc_final: 0.7132 (tp-100) REVERT: b 107 MET cc_start: 0.4941 (ttm) cc_final: 0.4368 (pmm) REVERT: b 149 ASN cc_start: 0.8761 (m-40) cc_final: 0.8164 (t0) REVERT: b 151 GLU cc_start: 0.9369 (pm20) cc_final: 0.9093 (pm20) REVERT: c 71 ASP cc_start: 0.8243 (t0) cc_final: 0.7622 (m-30) REVERT: c 216 MET cc_start: 0.9203 (ppp) cc_final: 0.8089 (tpt) REVERT: c 234 TYR cc_start: 0.8936 (m-80) cc_final: 0.8726 (m-80) REVERT: c 248 MET cc_start: 0.9197 (mmm) cc_final: 0.8862 (mmp) REVERT: c 292 MET cc_start: 0.8869 (ppp) cc_final: 0.8365 (ppp) REVERT: d 168 ASP cc_start: 0.9185 (m-30) cc_final: 0.8947 (p0) REVERT: f 170 TRP cc_start: 0.8633 (m100) cc_final: 0.7813 (m100) REVERT: f 182 GLU cc_start: 0.9000 (mt-10) cc_final: 0.8695 (mt-10) REVERT: f 194 TYR cc_start: 0.7764 (t80) cc_final: 0.7356 (t80) REVERT: f 416 MET cc_start: 0.8938 (ttp) cc_final: 0.8233 (ppp) REVERT: f 477 MET cc_start: 0.7763 (tpp) cc_final: 0.7262 (tmm) REVERT: f 626 GLU cc_start: 0.8403 (mm-30) cc_final: 0.8128 (pm20) REVERT: f 662 MET cc_start: 0.8878 (mpp) cc_final: 0.8007 (mpp) REVERT: f 680 ARG cc_start: 0.8478 (ptp90) cc_final: 0.8099 (mtm-85) REVERT: f 740 ARG cc_start: 0.8249 (tpm170) cc_final: 0.7941 (tpm170) REVERT: f 744 MET cc_start: 0.8556 (ppp) cc_final: 0.7905 (pmm) REVERT: f 781 TYR cc_start: 0.9342 (t80) cc_final: 0.8881 (t80) REVERT: f 845 ARG cc_start: 0.9225 (tpm170) cc_final: 0.8997 (mtp180) REVERT: A 138 MET cc_start: 0.8667 (mmp) cc_final: 0.8027 (mmm) REVERT: A 263 MET cc_start: 0.8222 (ppp) cc_final: 0.7948 (ppp) REVERT: A 430 MET cc_start: 0.8812 (mpp) cc_final: 0.7777 (ttt) REVERT: B 107 MET cc_start: 0.8639 (mpp) cc_final: 0.8437 (mpp) REVERT: B 288 ASP cc_start: 0.8462 (p0) cc_final: 0.8115 (p0) REVERT: C 37 ASP cc_start: 0.9456 (t0) cc_final: 0.9189 (m-30) REVERT: C 80 MET cc_start: 0.8832 (mmp) cc_final: 0.8617 (mmm) REVERT: C 151 ILE cc_start: 0.9213 (mt) cc_final: 0.8953 (mm) REVERT: C 219 LEU cc_start: 0.9034 (mt) cc_final: 0.8710 (mp) REVERT: C 230 MET cc_start: 0.8795 (ppp) cc_final: 0.8498 (ppp) REVERT: C 277 LEU cc_start: 0.9414 (tp) cc_final: 0.9128 (tp) REVERT: C 405 TRP cc_start: 0.7530 (t-100) cc_final: 0.7328 (t-100) REVERT: D 77 GLU cc_start: 0.9503 (tt0) cc_final: 0.9076 (pt0) REVERT: D 352 MET cc_start: 0.7548 (tmm) cc_final: 0.7300 (tmm) REVERT: E 1 MET cc_start: -0.1007 (pmm) cc_final: -0.2005 (tpt) REVERT: E 232 MET cc_start: 0.6508 (ppp) cc_final: 0.5533 (tmm) REVERT: E 368 MET cc_start: 0.9039 (mmp) cc_final: 0.8781 (mmm) REVERT: F 259 MET cc_start: 0.8731 (tmm) cc_final: 0.8368 (tmm) REVERT: G 131 MET cc_start: 0.8125 (mmp) cc_final: 0.7905 (mmm) REVERT: H 203 MET cc_start: 0.8904 (mtp) cc_final: 0.8259 (mmm) REVERT: L 8 ASN cc_start: 0.9059 (t0) cc_final: 0.8842 (t0) REVERT: L 176 MET cc_start: 0.8848 (ppp) cc_final: 0.8466 (ppp) REVERT: M 27 MET cc_start: 0.8724 (tpp) cc_final: 0.8296 (tpp) REVERT: M 150 MET cc_start: 0.7637 (tpp) cc_final: 0.7419 (tpp) REVERT: M 184 MET cc_start: 0.8268 (mtm) cc_final: 0.7951 (mtt) REVERT: N 57 ASP cc_start: 0.8728 (t0) cc_final: 0.8415 (t70) REVERT: N 86 MET cc_start: 0.9183 (mmm) cc_final: 0.8957 (mmm) REVERT: N 106 GLN cc_start: 0.9356 (tp40) cc_final: 0.8882 (tm-30) REVERT: N 116 MET cc_start: 0.8029 (mmt) cc_final: 0.7784 (mmp) REVERT: N 119 MET cc_start: 0.8004 (ppp) cc_final: 0.7708 (ppp) REVERT: N 120 MET cc_start: 0.8955 (ttp) cc_final: 0.8684 (ttm) REVERT: N 147 MET cc_start: 0.8419 (mmm) cc_final: 0.7898 (mmm) REVERT: O 54 MET cc_start: 0.8010 (tmm) cc_final: 0.7577 (tmm) REVERT: O 64 GLU cc_start: 0.8862 (tm-30) cc_final: 0.8656 (tm-30) REVERT: O 86 MET cc_start: 0.9394 (ttt) cc_final: 0.9053 (ttt) REVERT: O 98 LEU cc_start: 0.8893 (mp) cc_final: 0.8683 (mt) REVERT: P 33 GLN cc_start: 0.9308 (tt0) cc_final: 0.8609 (tm-30) REVERT: P 34 MET cc_start: 0.9242 (tmm) cc_final: 0.8985 (tmm) REVERT: P 131 MET cc_start: 0.8393 (tmm) cc_final: 0.6825 (tmm) REVERT: P 146 MET cc_start: 0.9011 (mtp) cc_final: 0.8514 (mtp) REVERT: Q 35 MET cc_start: 0.8731 (mmt) cc_final: 0.8310 (mmp) REVERT: Q 69 MET cc_start: 0.9401 (mmm) cc_final: 0.8488 (mtp) REVERT: R 65 ILE cc_start: 0.9703 (pt) cc_final: 0.9467 (mt) REVERT: R 83 LEU cc_start: 0.9731 (tp) cc_final: 0.9516 (tp) REVERT: S 158 MET cc_start: 0.8738 (mtm) cc_final: 0.8288 (mtp) REVERT: S 172 MET cc_start: 0.9391 (tpt) cc_final: 0.8906 (tpp) REVERT: T 26 MET cc_start: 0.8176 (mtp) cc_final: 0.7917 (mpp) REVERT: T 43 MET cc_start: 0.8793 (ttt) cc_final: 0.8514 (mtp) REVERT: T 51 LEU cc_start: 0.9116 (tt) cc_final: 0.8557 (tp) REVERT: T 107 TRP cc_start: 0.8824 (m100) cc_final: 0.8602 (m100) REVERT: T 127 MET cc_start: 0.8735 (ttm) cc_final: 0.8243 (tpp) REVERT: T 180 ASP cc_start: 0.8736 (t0) cc_final: 0.8218 (t0) REVERT: T 214 MET cc_start: 0.8413 (tmm) cc_final: 0.8128 (tmm) REVERT: g 114 LEU cc_start: 0.9739 (tp) cc_final: 0.9375 (pp) REVERT: g 155 ASP cc_start: 0.8000 (t0) cc_final: 0.7781 (t0) REVERT: h 70 LYS cc_start: 0.8614 (ptpt) cc_final: 0.8157 (tptt) REVERT: h 74 LEU cc_start: 0.9570 (tp) cc_final: 0.9370 (tp) REVERT: j 159 ASN cc_start: 0.8497 (t0) cc_final: 0.8084 (m-40) REVERT: k 78 MET cc_start: 0.9213 (ptp) cc_final: 0.8015 (tmm) REVERT: k 90 ASP cc_start: 0.9334 (t0) cc_final: 0.8969 (t70) REVERT: k 91 LYS cc_start: 0.9368 (mppt) cc_final: 0.9101 (mtmm) REVERT: k 107 MET cc_start: 0.8587 (tpt) cc_final: 0.8368 (tpt) REVERT: k 143 PHE cc_start: 0.9344 (m-10) cc_final: 0.9138 (m-10) REVERT: k 189 MET cc_start: 0.9015 (mmp) cc_final: 0.8803 (mmm) REVERT: k 228 MET cc_start: 0.7682 (mpp) cc_final: 0.7107 (mpp) REVERT: l 26 MET cc_start: 0.8878 (mmp) cc_final: 0.8644 (tpp) REVERT: l 132 LEU cc_start: 0.9478 (mt) cc_final: 0.9267 (mt) REVERT: l 176 MET cc_start: 0.8819 (ptp) cc_final: 0.8174 (ptp) REVERT: l 180 MET cc_start: 0.9048 (tpp) cc_final: 0.8370 (tpp) REVERT: m 113 ASP cc_start: 0.9105 (m-30) cc_final: 0.8853 (m-30) REVERT: n 95 MET cc_start: 0.8743 (mpp) cc_final: 0.8470 (mmm) REVERT: n 120 MET cc_start: 0.8396 (ttm) cc_final: 0.7902 (mtp) REVERT: o 135 MET cc_start: 0.9313 (tpt) cc_final: 0.8851 (tpp) REVERT: o 150 GLU cc_start: 0.9279 (mt-10) cc_final: 0.9025 (mt-10) REVERT: o 165 ASN cc_start: 0.8784 (t0) cc_final: 0.8373 (t0) REVERT: p 88 MET cc_start: 0.9395 (tmm) cc_final: 0.9157 (tmm) REVERT: p 146 MET cc_start: 0.8852 (mtm) cc_final: 0.8503 (mtm) REVERT: p 158 MET cc_start: 0.7073 (mtp) cc_final: 0.6357 (ttm) REVERT: q 38 MET cc_start: 0.8941 (mmp) cc_final: 0.8568 (mmp) REVERT: q 58 GLU cc_start: 0.9289 (mm-30) cc_final: 0.8835 (mm-30) REVERT: q 62 LYS cc_start: 0.8910 (mptt) cc_final: 0.8525 (mmtm) REVERT: q 118 MET cc_start: 0.8868 (tpp) cc_final: 0.8426 (tpp) REVERT: r 45 MET cc_start: 0.8137 (ttt) cc_final: 0.7729 (tmm) REVERT: r 93 MET cc_start: 0.8960 (mmp) cc_final: 0.8661 (mmm) REVERT: s 83 MET cc_start: 0.7318 (ttt) cc_final: 0.6353 (ttt) REVERT: t 110 MET cc_start: 0.9078 (mpp) cc_final: 0.8753 (mpp) REVERT: t 127 MET cc_start: 0.9521 (ttp) cc_final: 0.9179 (ttp) REVERT: t 167 ASP cc_start: 0.8897 (t70) cc_final: 0.8643 (t0) REVERT: t 180 ASP cc_start: 0.8667 (t0) cc_final: 0.8186 (t0) REVERT: t 214 MET cc_start: 0.8833 (mpp) cc_final: 0.8192 (mpp) outliers start: 7 outliers final: 5 residues processed: 925 average time/residue: 0.8868 time to fit residues: 1429.0572 Evaluate side-chains 732 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 727 time to evaluate : 8.378 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 793 optimal weight: 8.9990 chunk 511 optimal weight: 7.9990 chunk 765 optimal weight: 1.9990 chunk 386 optimal weight: 0.8980 chunk 251 optimal weight: 6.9990 chunk 248 optimal weight: 0.7980 chunk 814 optimal weight: 8.9990 chunk 873 optimal weight: 0.0020 chunk 633 optimal weight: 0.8980 chunk 119 optimal weight: 4.9990 chunk 1007 optimal weight: 2.9990 overall best weight: 0.9190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 749 GLN ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 105 GLN X 148 HIS X 152 GLN X 218 HIS ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 109 ASN Z 189 GLN ** Z 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 196 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** 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 118 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 750 GLN ** f 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 148 GLN C 36 ASN ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 129 ASN ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 286 GLN D 376 ASN D 380 GLN E 86 GLN ** F 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 12 HIS I 167 ASN ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN Q 82 ASN ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 GLN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 8 ASN ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8162 moved from start: 0.5798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 106839 Z= 0.164 Angle : 0.665 14.675 144476 Z= 0.334 Chirality : 0.044 0.292 16416 Planarity : 0.004 0.089 18682 Dihedral : 6.111 102.894 14831 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 14.36 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.90 % Favored : 90.92 % Rotamer: Outliers : 0.05 % Allowed : 1.20 % Favored : 98.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.13 (0.07), residues: 13386 helix: 0.49 (0.07), residues: 6011 sheet: -0.45 (0.12), residues: 1859 loop : -2.30 (0.08), residues: 5516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP m 161 HIS 0.015 0.001 HIS U 70 PHE 0.026 0.001 PHE E 353 TYR 0.038 0.001 TYR R 136 ARG 0.014 0.000 ARG C 334 *********************** 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 945 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 939 time to evaluate : 9.520 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 165 LYS cc_start: 0.8294 (pttp) cc_final: 0.7962 (pttp) REVERT: U 176 MET cc_start: -0.1292 (mmm) cc_final: -0.2551 (ptt) REVERT: U 333 MET cc_start: 0.8994 (ptp) cc_final: 0.8553 (pmm) REVERT: U 654 MET cc_start: 0.8949 (mmm) cc_final: 0.8539 (mmm) REVERT: U 675 MET cc_start: 0.8770 (mtp) cc_final: 0.8496 (mtp) REVERT: U 725 MET cc_start: 0.6696 (ppp) cc_final: 0.6376 (ppp) REVERT: U 846 LYS cc_start: 0.8651 (mttt) cc_final: 0.8317 (mttt) REVERT: V 37 MET cc_start: 0.6288 (ptt) cc_final: 0.5858 (ptp) REVERT: V 40 GLU cc_start: 0.6622 (tt0) cc_final: 0.5996 (tm-30) REVERT: V 106 ARG cc_start: 0.8722 (mtt180) cc_final: 0.8518 (mtm110) REVERT: V 174 PHE cc_start: 0.8058 (m-80) cc_final: 0.7767 (m-80) REVERT: V 403 ILE cc_start: 0.8793 (tt) cc_final: 0.8462 (pt) REVERT: W 1 MET cc_start: 0.6644 (tpt) cc_final: 0.6361 (mmm) REVERT: W 315 MET cc_start: 0.3247 (ppp) cc_final: -0.0839 (mtm) REVERT: W 418 PRO cc_start: 0.7563 (Cg_exo) cc_final: 0.7326 (Cg_endo) REVERT: W 451 MET cc_start: 0.7540 (tmm) cc_final: 0.6789 (ppp) REVERT: X 78 ASN cc_start: 0.8167 (m-40) cc_final: 0.7428 (p0) REVERT: X 90 ARG cc_start: 0.8519 (mpt180) cc_final: 0.7870 (mmm160) REVERT: X 225 TRP cc_start: 0.5990 (m-10) cc_final: 0.5470 (m-10) REVERT: X 260 MET cc_start: 0.8170 (ptt) cc_final: 0.7818 (ptt) REVERT: X 374 PHE cc_start: 0.8252 (m-80) cc_final: 0.7902 (m-80) REVERT: Y 105 MET cc_start: 0.9424 (ppp) cc_final: 0.9216 (ppp) REVERT: Y 179 ARG cc_start: 0.7957 (mmt180) cc_final: 0.7437 (mmm160) REVERT: Y 188 CYS cc_start: 0.8700 (m) cc_final: 0.7912 (t) REVERT: Y 385 ARG cc_start: 0.8787 (mtt90) cc_final: 0.8506 (ttm110) REVERT: Z 138 TYR cc_start: 0.5807 (m-10) cc_final: 0.5597 (m-10) REVERT: a 87 MET cc_start: 0.4805 (ppp) cc_final: 0.1462 (mmm) REVERT: a 238 TYR cc_start: 0.8181 (m-80) cc_final: 0.7938 (m-10) REVERT: b 79 GLN cc_start: 0.7630 (tp40) cc_final: 0.7107 (tp-100) REVERT: b 107 MET cc_start: 0.4901 (ttm) cc_final: 0.4363 (pmm) REVERT: b 149 ASN cc_start: 0.8643 (m-40) cc_final: 0.8021 (t0) REVERT: b 151 GLU cc_start: 0.9341 (pm20) cc_final: 0.9052 (pm20) REVERT: c 71 ASP cc_start: 0.8155 (t0) cc_final: 0.7675 (m-30) REVERT: c 216 MET cc_start: 0.9179 (ppp) cc_final: 0.8101 (tpt) REVERT: c 248 MET cc_start: 0.9178 (mmm) cc_final: 0.8853 (mmp) REVERT: c 292 MET cc_start: 0.8868 (ppp) cc_final: 0.8340 (ppp) REVERT: d 168 ASP cc_start: 0.9175 (m-30) cc_final: 0.8945 (p0) REVERT: f 170 TRP cc_start: 0.8558 (m100) cc_final: 0.7745 (m100) REVERT: f 182 GLU cc_start: 0.9058 (mt-10) cc_final: 0.8744 (mt-10) REVERT: f 194 TYR cc_start: 0.7357 (t80) cc_final: 0.6952 (t80) REVERT: f 294 MET cc_start: 0.3500 (mmt) cc_final: 0.2106 (mmt) REVERT: f 477 MET cc_start: 0.7720 (tpp) cc_final: 0.7264 (tmm) REVERT: f 626 GLU cc_start: 0.8361 (mm-30) cc_final: 0.8090 (pm20) REVERT: f 662 MET cc_start: 0.8859 (mpp) cc_final: 0.7969 (mpp) REVERT: f 680 ARG cc_start: 0.8135 (ptp90) cc_final: 0.7525 (mtm-85) REVERT: f 740 ARG cc_start: 0.8246 (tpm170) cc_final: 0.7919 (tpm170) REVERT: f 744 MET cc_start: 0.8521 (ppp) cc_final: 0.7894 (pmm) REVERT: f 752 HIS cc_start: 0.9012 (t-90) cc_final: 0.8794 (t-90) REVERT: f 781 TYR cc_start: 0.9318 (t80) cc_final: 0.8895 (t80) REVERT: f 845 ARG cc_start: 0.9239 (tpm170) cc_final: 0.9020 (mtp180) REVERT: A 138 MET cc_start: 0.8636 (mmp) cc_final: 0.7956 (mmm) REVERT: A 263 MET cc_start: 0.8118 (ppp) cc_final: 0.7887 (ppp) REVERT: A 430 MET cc_start: 0.8714 (mpp) cc_final: 0.7687 (ttt) REVERT: B 107 MET cc_start: 0.8671 (mpp) cc_final: 0.8450 (mpp) REVERT: B 288 ASP cc_start: 0.8435 (p0) cc_final: 0.8044 (p0) REVERT: C 37 ASP cc_start: 0.9464 (t0) cc_final: 0.9215 (m-30) REVERT: C 151 ILE cc_start: 0.9161 (mt) cc_final: 0.8909 (mm) REVERT: C 219 LEU cc_start: 0.8953 (mt) cc_final: 0.8574 (mt) REVERT: C 230 MET cc_start: 0.8887 (ppp) cc_final: 0.8504 (ppp) REVERT: C 277 LEU cc_start: 0.9378 (tp) cc_final: 0.9099 (tp) REVERT: D 77 GLU cc_start: 0.9496 (tt0) cc_final: 0.9095 (pt0) REVERT: D 352 MET cc_start: 0.7583 (tmm) cc_final: 0.7328 (tmm) REVERT: E 1 MET cc_start: -0.1104 (pmm) cc_final: -0.2108 (tpt) REVERT: E 275 MET cc_start: 0.8641 (tpp) cc_final: 0.8157 (tpt) REVERT: E 368 MET cc_start: 0.9040 (mmp) cc_final: 0.8773 (mmm) REVERT: F 259 MET cc_start: 0.8736 (tmm) cc_final: 0.8359 (tmm) REVERT: F 366 MET cc_start: 0.8783 (tpt) cc_final: 0.8573 (tpp) REVERT: G 131 MET cc_start: 0.7855 (mmp) cc_final: 0.7620 (mmm) REVERT: H 113 ARG cc_start: 0.9288 (mtt-85) cc_final: 0.8466 (ttm-80) REVERT: L 26 MET cc_start: 0.9136 (mmt) cc_final: 0.8934 (mmm) REVERT: L 84 LEU cc_start: 0.9610 (mt) cc_final: 0.9405 (mt) REVERT: L 88 MET cc_start: 0.9047 (mmm) cc_final: 0.8770 (mmm) REVERT: L 176 MET cc_start: 0.8807 (ppp) cc_final: 0.7930 (ppp) REVERT: L 179 PHE cc_start: 0.8727 (m-10) cc_final: 0.8402 (m-80) REVERT: M 27 MET cc_start: 0.8683 (tpp) cc_final: 0.8260 (tpp) REVERT: M 58 TYR cc_start: 0.6236 (t80) cc_final: 0.6003 (t80) REVERT: M 93 GLU cc_start: 0.8347 (tm-30) cc_final: 0.8146 (tm-30) REVERT: N 57 ASP cc_start: 0.8698 (t0) cc_final: 0.8342 (t70) REVERT: N 86 MET cc_start: 0.9139 (mmm) cc_final: 0.8919 (mmm) REVERT: N 106 GLN cc_start: 0.9333 (tp40) cc_final: 0.8884 (tm-30) REVERT: N 116 MET cc_start: 0.8011 (mmt) cc_final: 0.7779 (mmp) REVERT: N 119 MET cc_start: 0.7933 (ppp) cc_final: 0.7656 (ppp) REVERT: N 120 MET cc_start: 0.8907 (ttp) cc_final: 0.8624 (ttm) REVERT: N 147 MET cc_start: 0.8409 (mmm) cc_final: 0.8098 (mmm) REVERT: O 54 MET cc_start: 0.7954 (tmm) cc_final: 0.7568 (tmm) REVERT: O 64 GLU cc_start: 0.8843 (tm-30) cc_final: 0.8578 (tm-30) REVERT: O 86 MET cc_start: 0.9357 (ttt) cc_final: 0.9031 (ttt) REVERT: P 12 MET cc_start: 0.7668 (tmm) cc_final: 0.7106 (tmm) REVERT: P 33 GLN cc_start: 0.9203 (tt0) cc_final: 0.8521 (tm-30) REVERT: P 34 MET cc_start: 0.9165 (tmm) cc_final: 0.8541 (tmm) REVERT: P 131 MET cc_start: 0.8356 (tmm) cc_final: 0.6778 (tmm) REVERT: P 146 MET cc_start: 0.9000 (mtp) cc_final: 0.8504 (mtp) REVERT: Q 28 MET cc_start: 0.8302 (mmm) cc_final: 0.7917 (mmm) REVERT: Q 35 MET cc_start: 0.8710 (mmt) cc_final: 0.8309 (mmp) REVERT: Q 69 MET cc_start: 0.9401 (mmm) cc_final: 0.8547 (mtp) REVERT: Q 178 PHE cc_start: 0.7979 (m-10) cc_final: 0.6983 (m-10) REVERT: R 45 MET cc_start: 0.8058 (mmp) cc_final: 0.7647 (mmp) REVERT: R 83 LEU cc_start: 0.9715 (tp) cc_final: 0.9411 (tp) REVERT: S 158 MET cc_start: 0.8695 (mtm) cc_final: 0.8276 (mtp) REVERT: S 172 MET cc_start: 0.9361 (tpt) cc_final: 0.8864 (tpp) REVERT: T 26 MET cc_start: 0.8088 (mtp) cc_final: 0.7869 (mpp) REVERT: T 127 MET cc_start: 0.8693 (ttm) cc_final: 0.8157 (tpp) REVERT: T 180 ASP cc_start: 0.8797 (t0) cc_final: 0.8247 (t0) REVERT: T 214 MET cc_start: 0.8363 (tmm) cc_final: 0.8101 (tmm) REVERT: g 114 LEU cc_start: 0.9751 (tp) cc_final: 0.9363 (pp) REVERT: g 155 ASP cc_start: 0.7928 (t0) cc_final: 0.7679 (t0) REVERT: h 70 LYS cc_start: 0.8595 (ptpt) cc_final: 0.8161 (tptt) REVERT: h 74 LEU cc_start: 0.9567 (tp) cc_final: 0.9355 (tp) REVERT: i 174 MET cc_start: 0.9039 (ptm) cc_final: 0.8638 (ppp) REVERT: j 117 ARG cc_start: 0.8904 (tmt170) cc_final: 0.8363 (ttp80) REVERT: j 159 ASN cc_start: 0.8434 (t0) cc_final: 0.8033 (m-40) REVERT: k 78 MET cc_start: 0.9137 (ptp) cc_final: 0.8005 (tmm) REVERT: k 90 ASP cc_start: 0.9299 (t0) cc_final: 0.8949 (t70) REVERT: k 107 MET cc_start: 0.8420 (tpt) cc_final: 0.8153 (tpt) REVERT: k 143 PHE cc_start: 0.9339 (m-10) cc_final: 0.9133 (m-10) REVERT: k 189 MET cc_start: 0.9009 (mmp) cc_final: 0.8767 (mmm) REVERT: k 228 MET cc_start: 0.7768 (mpp) cc_final: 0.7109 (mpp) REVERT: l 159 MET cc_start: 0.8785 (tpp) cc_final: 0.8404 (tpp) REVERT: l 176 MET cc_start: 0.8768 (ptp) cc_final: 0.7471 (ptp) REVERT: l 180 MET cc_start: 0.9055 (tpp) cc_final: 0.8360 (tpp) REVERT: m 113 ASP cc_start: 0.9115 (m-30) cc_final: 0.8827 (m-30) REVERT: n 33 LYS cc_start: 0.8710 (mmmt) cc_final: 0.8463 (mmtp) REVERT: n 95 MET cc_start: 0.8690 (mpp) cc_final: 0.8438 (mmm) REVERT: n 120 MET cc_start: 0.8604 (ttm) cc_final: 0.8100 (mtp) REVERT: o 135 MET cc_start: 0.9229 (tpt) cc_final: 0.8768 (tpp) REVERT: o 150 GLU cc_start: 0.9227 (mt-10) cc_final: 0.9025 (mt-10) REVERT: p 14 MET cc_start: 0.8969 (tpp) cc_final: 0.8734 (tpp) REVERT: p 88 MET cc_start: 0.9380 (tmm) cc_final: 0.9123 (tmm) REVERT: p 144 GLU cc_start: 0.9075 (pm20) cc_final: 0.8857 (pm20) REVERT: p 146 MET cc_start: 0.8824 (mtm) cc_final: 0.8504 (mtm) REVERT: p 158 MET cc_start: 0.7133 (mtp) cc_final: 0.6481 (ttt) REVERT: q 38 MET cc_start: 0.8941 (mmp) cc_final: 0.8604 (mmp) REVERT: q 58 GLU cc_start: 0.9282 (mm-30) cc_final: 0.8779 (mm-30) REVERT: q 62 LYS cc_start: 0.8891 (mptt) cc_final: 0.8526 (mmtm) REVERT: q 118 MET cc_start: 0.8864 (tpp) cc_final: 0.8392 (tpp) REVERT: r 45 MET cc_start: 0.8275 (ttt) cc_final: 0.7777 (tmm) REVERT: r 93 MET cc_start: 0.8994 (mmp) cc_final: 0.8671 (mmm) REVERT: t 110 MET cc_start: 0.9058 (mpp) cc_final: 0.8776 (mpp) REVERT: t 127 MET cc_start: 0.9512 (ttp) cc_final: 0.9033 (ttp) REVERT: t 167 ASP cc_start: 0.8861 (t70) cc_final: 0.8659 (t0) REVERT: t 180 ASP cc_start: 0.8449 (t0) cc_final: 0.7914 (t0) REVERT: t 214 MET cc_start: 0.8812 (mpp) cc_final: 0.8200 (mpp) outliers start: 6 outliers final: 6 residues processed: 945 average time/residue: 0.8653 time to fit residues: 1423.0320 Evaluate side-chains 739 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 733 time to evaluate : 8.431 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1166 optimal weight: 7.9990 chunk 1228 optimal weight: 5.9990 chunk 1120 optimal weight: 4.9990 chunk 1194 optimal weight: 9.9990 chunk 1227 optimal weight: 20.0000 chunk 718 optimal weight: 4.9990 chunk 520 optimal weight: 5.9990 chunk 938 optimal weight: 5.9990 chunk 366 optimal weight: 5.9990 chunk 1079 optimal weight: 7.9990 chunk 1129 optimal weight: 3.9990 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 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 749 GLN U 805 ASN V 33 GLN ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 228 ASN W 380 GLN X 105 GLN X 148 HIS X 152 GLN ** Y 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** 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 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 161 ASN ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 715 HIS ** f 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 129 ASN ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 225 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 12 HIS I 167 ASN I 240 HIS ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN Q 82 ASN Q 87 ASN T 81 HIS ** T 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 GLN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.6154 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 106839 Z= 0.277 Angle : 0.719 13.685 144476 Z= 0.367 Chirality : 0.045 0.274 16416 Planarity : 0.005 0.085 18682 Dihedral : 6.200 105.763 14831 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 18.12 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.80 % Favored : 90.03 % Rotamer: Outliers : 0.05 % Allowed : 0.86 % Favored : 99.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.18 (0.07), residues: 13386 helix: 0.46 (0.07), residues: 6029 sheet: -0.50 (0.12), residues: 1896 loop : -2.34 (0.08), residues: 5461 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP c 225 HIS 0.013 0.001 HIS U 70 PHE 0.027 0.002 PHE P 120 TYR 0.039 0.002 TYR V 212 ARG 0.009 0.001 ARG C 334 *********************** 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 867 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 861 time to evaluate : 9.480 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: U 165 LYS cc_start: 0.8305 (pttp) cc_final: 0.8094 (pttp) REVERT: U 176 MET cc_start: -0.1362 (mmm) cc_final: -0.2659 (ptt) REVERT: U 333 MET cc_start: 0.9022 (ptp) cc_final: 0.8565 (pmm) REVERT: U 654 MET cc_start: 0.8977 (mmm) cc_final: 0.8568 (mmm) REVERT: U 675 MET cc_start: 0.8950 (mtp) cc_final: 0.8669 (mtp) REVERT: U 846 LYS cc_start: 0.8694 (mttt) cc_final: 0.8371 (mttt) REVERT: V 37 MET cc_start: 0.6583 (ptt) cc_final: 0.6212 (ptp) REVERT: V 40 GLU cc_start: 0.6874 (tt0) cc_final: 0.6223 (tm-30) REVERT: V 106 ARG cc_start: 0.8753 (mtt180) cc_final: 0.8534 (mtm110) REVERT: V 174 PHE cc_start: 0.8171 (m-80) cc_final: 0.7928 (m-80) REVERT: V 247 GLN cc_start: 0.7985 (tt0) cc_final: 0.7625 (tt0) REVERT: W 1 MET cc_start: 0.6712 (tpt) cc_final: 0.6409 (mmm) REVERT: W 98 LYS cc_start: 0.8531 (mppt) cc_final: 0.8126 (mmtt) REVERT: W 288 HIS cc_start: 0.8609 (m-70) cc_final: 0.8082 (m-70) REVERT: W 309 PHE cc_start: 0.8114 (m-10) cc_final: 0.7871 (m-10) REVERT: W 315 MET cc_start: 0.2128 (ppp) cc_final: 0.0147 (ptp) REVERT: W 418 PRO cc_start: 0.7735 (Cg_exo) cc_final: 0.7459 (Cg_endo) REVERT: W 436 MET cc_start: 0.9359 (ppp) cc_final: 0.9027 (ppp) REVERT: W 451 MET cc_start: 0.7642 (tmm) cc_final: 0.6900 (ppp) REVERT: X 78 ASN cc_start: 0.8216 (m-40) cc_final: 0.7458 (p0) REVERT: X 90 ARG cc_start: 0.8616 (mpt180) cc_final: 0.8000 (mmm160) REVERT: X 225 TRP cc_start: 0.5928 (m-10) cc_final: 0.5577 (m-10) REVERT: X 260 MET cc_start: 0.8488 (ptt) cc_final: 0.7812 (ptt) REVERT: Y 50 MET cc_start: 0.7833 (mmp) cc_final: 0.7586 (mmm) REVERT: Y 105 MET cc_start: 0.9436 (ppp) cc_final: 0.9144 (ppp) REVERT: Y 188 CYS cc_start: 0.8767 (m) cc_final: 0.8060 (t) REVERT: Y 385 ARG cc_start: 0.8893 (mtt90) cc_final: 0.8337 (ttm110) REVERT: a 87 MET cc_start: 0.4835 (ppp) cc_final: 0.1515 (mmm) REVERT: a 238 TYR cc_start: 0.8051 (m-80) cc_final: 0.7735 (m-10) REVERT: b 79 GLN cc_start: 0.7703 (tp40) cc_final: 0.7115 (tp-100) REVERT: b 107 MET cc_start: 0.4852 (ttm) cc_final: 0.4293 (pmm) REVERT: b 149 ASN cc_start: 0.8784 (m-40) cc_final: 0.8488 (m-40) REVERT: b 151 GLU cc_start: 0.9332 (pm20) cc_final: 0.9051 (pm20) REVERT: c 71 ASP cc_start: 0.8180 (t0) cc_final: 0.7718 (m-30) REVERT: c 216 MET cc_start: 0.9224 (ppp) cc_final: 0.8098 (tpt) REVERT: c 248 MET cc_start: 0.9195 (mmm) cc_final: 0.8883 (mmp) REVERT: c 292 MET cc_start: 0.8951 (ppp) cc_final: 0.8457 (ppp) REVERT: d 168 ASP cc_start: 0.9360 (m-30) cc_final: 0.9004 (p0) REVERT: f 170 TRP cc_start: 0.8771 (m100) cc_final: 0.7847 (m100) REVERT: f 182 GLU cc_start: 0.9036 (mt-10) cc_final: 0.8624 (mm-30) REVERT: f 194 TYR cc_start: 0.7569 (t80) cc_final: 0.7145 (t80) REVERT: f 407 MET cc_start: 0.9290 (mtp) cc_final: 0.8476 (ttm) REVERT: f 416 MET cc_start: 0.8955 (ttp) cc_final: 0.8198 (ppp) REVERT: f 477 MET cc_start: 0.7772 (tpp) cc_final: 0.7305 (tmm) REVERT: f 626 GLU cc_start: 0.8420 (mm-30) cc_final: 0.8177 (pm20) REVERT: f 662 MET cc_start: 0.8871 (mpp) cc_final: 0.8049 (mpp) REVERT: f 744 MET cc_start: 0.8544 (ppp) cc_final: 0.7936 (pmm) REVERT: f 752 HIS cc_start: 0.9059 (t-90) cc_final: 0.8815 (t-90) REVERT: f 781 TYR cc_start: 0.9366 (t80) cc_final: 0.9018 (t80) REVERT: A 138 MET cc_start: 0.8660 (mmp) cc_final: 0.8397 (mmm) REVERT: A 256 MET cc_start: 0.9131 (mmm) cc_final: 0.8927 (tpt) REVERT: A 263 MET cc_start: 0.8296 (ppp) cc_final: 0.7993 (ppp) REVERT: A 430 MET cc_start: 0.8820 (mpp) cc_final: 0.7889 (ttt) REVERT: B 107 MET cc_start: 0.8707 (mpp) cc_final: 0.8412 (mpp) REVERT: B 250 VAL cc_start: 0.9054 (t) cc_final: 0.8704 (t) REVERT: B 288 ASP cc_start: 0.8544 (p0) cc_final: 0.8203 (p0) REVERT: B 298 ASN cc_start: 0.8964 (m-40) cc_final: 0.8699 (m-40) REVERT: C 151 ILE cc_start: 0.9228 (mt) cc_final: 0.8977 (mm) REVERT: C 219 LEU cc_start: 0.9018 (mt) cc_final: 0.8631 (mt) REVERT: C 230 MET cc_start: 0.8894 (ppp) cc_final: 0.8522 (ppp) REVERT: C 277 LEU cc_start: 0.9447 (tp) cc_final: 0.9114 (tp) REVERT: D 77 GLU cc_start: 0.9501 (tt0) cc_final: 0.9086 (pt0) REVERT: D 246 MET cc_start: 0.8600 (ppp) cc_final: 0.8256 (ppp) REVERT: D 352 MET cc_start: 0.7490 (tmm) cc_final: 0.6947 (tmm) REVERT: E 1 MET cc_start: -0.0972 (pmm) cc_final: -0.1949 (tpt) REVERT: E 275 MET cc_start: 0.8700 (tpp) cc_final: 0.8226 (tpt) REVERT: E 368 MET cc_start: 0.9109 (mmp) cc_final: 0.8838 (mmm) REVERT: F 259 MET cc_start: 0.8761 (tmm) cc_final: 0.8394 (tmm) REVERT: L 8 ASN cc_start: 0.9094 (t0) cc_final: 0.8855 (t0) REVERT: L 26 MET cc_start: 0.9186 (mmt) cc_final: 0.8977 (mmm) REVERT: L 176 MET cc_start: 0.8852 (ppp) cc_final: 0.7794 (ppp) REVERT: L 179 PHE cc_start: 0.8875 (m-10) cc_final: 0.8548 (m-80) REVERT: M 27 MET cc_start: 0.8783 (tpp) cc_final: 0.8363 (tpp) REVERT: N 57 ASP cc_start: 0.8829 (t0) cc_final: 0.8494 (t70) REVERT: N 86 MET cc_start: 0.9206 (mmm) cc_final: 0.8990 (mmm) REVERT: N 106 GLN cc_start: 0.9387 (tp40) cc_final: 0.8906 (tm-30) REVERT: N 116 MET cc_start: 0.8066 (mmt) cc_final: 0.7500 (mmp) REVERT: N 119 MET cc_start: 0.8035 (ppp) cc_final: 0.7758 (ppp) REVERT: N 120 MET cc_start: 0.8908 (ttp) cc_final: 0.8595 (ttm) REVERT: N 147 MET cc_start: 0.8412 (mmm) cc_final: 0.8130 (mmm) REVERT: O 54 MET cc_start: 0.8148 (tmm) cc_final: 0.7792 (tmm) REVERT: O 64 GLU cc_start: 0.8953 (tm-30) cc_final: 0.8535 (tm-30) REVERT: O 86 MET cc_start: 0.9427 (ttt) cc_final: 0.9181 (ttt) REVERT: P 33 GLN cc_start: 0.9331 (tt0) cc_final: 0.8671 (tm-30) REVERT: P 34 MET cc_start: 0.9287 (tmm) cc_final: 0.9016 (tmm) REVERT: P 131 MET cc_start: 0.8474 (tmm) cc_final: 0.6943 (tmm) REVERT: P 146 MET cc_start: 0.9052 (mtp) cc_final: 0.8585 (mtp) REVERT: P 149 MET cc_start: 0.9026 (mmp) cc_final: 0.8780 (mmp) REVERT: Q 28 MET cc_start: 0.8476 (mmm) cc_final: 0.8105 (mmm) REVERT: Q 35 MET cc_start: 0.8766 (mmt) cc_final: 0.8386 (mmp) REVERT: Q 69 MET cc_start: 0.9460 (mmm) cc_final: 0.8658 (mtp) REVERT: R 83 LEU cc_start: 0.9750 (tp) cc_final: 0.9518 (tp) REVERT: S 158 MET cc_start: 0.8947 (mtm) cc_final: 0.8158 (mtp) REVERT: S 172 MET cc_start: 0.9422 (tpt) cc_final: 0.8941 (tpp) REVERT: T 26 MET cc_start: 0.8137 (mtp) cc_final: 0.7925 (mpp) REVERT: T 127 MET cc_start: 0.8819 (ttm) cc_final: 0.8296 (tpp) REVERT: T 180 ASP cc_start: 0.8748 (t0) cc_final: 0.8256 (t0) REVERT: T 214 MET cc_start: 0.8445 (tmm) cc_final: 0.8174 (tmm) REVERT: g 138 MET cc_start: 0.8424 (tpt) cc_final: 0.7987 (tpp) REVERT: g 155 ASP cc_start: 0.8002 (t0) cc_final: 0.7732 (t0) REVERT: h 70 LYS cc_start: 0.8643 (ptpt) cc_final: 0.8223 (tptt) REVERT: i 174 MET cc_start: 0.9134 (ptm) cc_final: 0.8669 (ppp) REVERT: j 17 PHE cc_start: 0.8730 (m-10) cc_final: 0.8515 (m-10) REVERT: k 78 MET cc_start: 0.9121 (ptp) cc_final: 0.7886 (tmm) REVERT: k 90 ASP cc_start: 0.9357 (t0) cc_final: 0.8977 (t70) REVERT: k 107 MET cc_start: 0.8452 (tpt) cc_final: 0.8104 (tpt) REVERT: k 228 MET cc_start: 0.7858 (mpp) cc_final: 0.7249 (mpp) REVERT: l 132 LEU cc_start: 0.9494 (mt) cc_final: 0.9272 (mt) REVERT: l 176 MET cc_start: 0.8381 (ptp) cc_final: 0.7808 (ptp) REVERT: l 180 MET cc_start: 0.9099 (tpp) cc_final: 0.8391 (tpp) REVERT: m 113 ASP cc_start: 0.9115 (m-30) cc_final: 0.8864 (m-30) REVERT: n 120 MET cc_start: 0.8508 (ttm) cc_final: 0.7985 (mtp) REVERT: o 135 MET cc_start: 0.9329 (tpt) cc_final: 0.8902 (tpp) REVERT: o 150 GLU cc_start: 0.9256 (mt-10) cc_final: 0.9054 (mt-10) REVERT: p 14 MET cc_start: 0.8978 (tpp) cc_final: 0.8721 (tpp) REVERT: p 88 MET cc_start: 0.9435 (tmm) cc_final: 0.9103 (tmm) REVERT: p 146 MET cc_start: 0.8941 (mtm) cc_final: 0.8575 (mtm) REVERT: p 158 MET cc_start: 0.7130 (mtp) cc_final: 0.6421 (ttm) REVERT: p 183 MET cc_start: 0.8908 (mmm) cc_final: 0.8241 (mmm) REVERT: q 38 MET cc_start: 0.8985 (mmp) cc_final: 0.8695 (mmp) REVERT: q 58 GLU cc_start: 0.9349 (mm-30) cc_final: 0.8906 (mm-30) REVERT: q 62 LYS cc_start: 0.8844 (mptt) cc_final: 0.8489 (mmtm) REVERT: q 118 MET cc_start: 0.8927 (tpp) cc_final: 0.8608 (tpp) REVERT: r 45 MET cc_start: 0.8319 (ttt) cc_final: 0.7720 (tmm) REVERT: r 56 GLU cc_start: 0.9119 (mt-10) cc_final: 0.8827 (mt-10) REVERT: r 93 MET cc_start: 0.9163 (mmp) cc_final: 0.8722 (mmm) REVERT: s 91 MET cc_start: 0.9353 (ptp) cc_final: 0.8731 (ptp) REVERT: s 151 ASN cc_start: 0.9366 (t0) cc_final: 0.9160 (t0) REVERT: t 110 MET cc_start: 0.9022 (mpp) cc_final: 0.8750 (mpp) REVERT: t 127 MET cc_start: 0.9598 (ttp) cc_final: 0.9388 (ttp) REVERT: t 180 ASP cc_start: 0.8557 (t0) cc_final: 0.8039 (t0) REVERT: t 214 MET cc_start: 0.8890 (mpp) cc_final: 0.8545 (mpp) outliers start: 6 outliers final: 5 residues processed: 867 average time/residue: 0.8513 time to fit residues: 1289.5876 Evaluate side-chains 704 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 699 time to evaluate : 11.271 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 1190 optimal weight: 6.9990 chunk 784 optimal weight: 5.9990 chunk 1263 optimal weight: 0.5980 chunk 770 optimal weight: 5.9990 chunk 599 optimal weight: 0.0970 chunk 878 optimal weight: 20.0000 chunk 1325 optimal weight: 4.9990 chunk 1219 optimal weight: 6.9990 chunk 1055 optimal weight: 2.9990 chunk 109 optimal weight: 8.9990 chunk 815 optimal weight: 5.9990 overall best weight: 2.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 33 GLN ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN X 105 GLN X 148 HIS X 152 GLN ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** 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 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 161 ASN ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN d 15 ASN ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 36 ASN ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 129 ASN ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 380 GLN ** E 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN P 173 ASN Q 82 ASN ** T 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.6289 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 106839 Z= 0.197 Angle : 0.688 15.623 144476 Z= 0.347 Chirality : 0.045 0.274 16416 Planarity : 0.004 0.095 18682 Dihedral : 6.150 101.571 14831 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 16.05 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.20 % Favored : 90.65 % Rotamer: Outliers : 0.05 % Allowed : 0.49 % Favored : 99.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.07 (0.07), residues: 13386 helix: 0.56 (0.07), residues: 6025 sheet: -0.47 (0.12), residues: 1865 loop : -2.28 (0.08), residues: 5496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP m 161 HIS 0.014 0.001 HIS U 70 PHE 0.027 0.001 PHE F 354 TYR 0.027 0.001 TYR W 174 ARG 0.009 0.000 ARG C 334 ********************** 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 863 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 857 time to evaluate : 8.363 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 165 LYS cc_start: 0.8390 (pttp) cc_final: 0.8154 (pttp) REVERT: U 176 MET cc_start: -0.1425 (mmm) cc_final: -0.2759 (ptt) REVERT: U 333 MET cc_start: 0.9040 (ptp) cc_final: 0.8609 (pmm) REVERT: U 654 MET cc_start: 0.8949 (mmm) cc_final: 0.8528 (mmm) REVERT: U 675 MET cc_start: 0.8950 (mtp) cc_final: 0.8619 (mtp) REVERT: U 725 MET cc_start: 0.6721 (ppp) cc_final: 0.6442 (ppp) REVERT: U 846 LYS cc_start: 0.8751 (mttt) cc_final: 0.8426 (mttt) REVERT: V 37 MET cc_start: 0.6953 (ptt) cc_final: 0.6738 (ptp) REVERT: V 40 GLU cc_start: 0.6948 (tt0) cc_final: 0.6309 (tm-30) REVERT: V 106 ARG cc_start: 0.8757 (mtt180) cc_final: 0.8526 (mtm110) REVERT: V 174 PHE cc_start: 0.8152 (m-80) cc_final: 0.7895 (m-80) REVERT: V 247 GLN cc_start: 0.7945 (tt0) cc_final: 0.7613 (tt0) REVERT: W 1 MET cc_start: 0.6785 (tpt) cc_final: 0.6416 (mmm) REVERT: W 98 LYS cc_start: 0.8458 (mppt) cc_final: 0.8087 (mmtt) REVERT: W 309 PHE cc_start: 0.8110 (m-10) cc_final: 0.7787 (m-10) REVERT: W 315 MET cc_start: 0.2028 (ppp) cc_final: -0.0377 (ptp) REVERT: W 418 PRO cc_start: 0.7744 (Cg_exo) cc_final: 0.7490 (Cg_endo) REVERT: W 451 MET cc_start: 0.7600 (tmm) cc_final: 0.6878 (ppp) REVERT: X 78 ASN cc_start: 0.8344 (m-40) cc_final: 0.7528 (p0) REVERT: X 90 ARG cc_start: 0.8572 (mpt180) cc_final: 0.7918 (mmm160) REVERT: X 212 MET cc_start: 0.9026 (tpp) cc_final: 0.8818 (tpp) REVERT: X 225 TRP cc_start: 0.6000 (m-10) cc_final: 0.5536 (m-10) REVERT: X 260 MET cc_start: 0.8459 (ptt) cc_final: 0.7663 (ptt) REVERT: Y 105 MET cc_start: 0.9414 (ppp) cc_final: 0.9165 (ppp) REVERT: Y 188 CYS cc_start: 0.8864 (m) cc_final: 0.8033 (t) REVERT: Y 385 ARG cc_start: 0.8879 (mtt90) cc_final: 0.8365 (ttm110) REVERT: a 87 MET cc_start: 0.5086 (ppp) cc_final: 0.1852 (mmm) REVERT: a 238 TYR cc_start: 0.8091 (m-80) cc_final: 0.7805 (m-10) REVERT: b 149 ASN cc_start: 0.8776 (m-40) cc_final: 0.8471 (m-40) REVERT: b 151 GLU cc_start: 0.9333 (pm20) cc_final: 0.9045 (pm20) REVERT: c 71 ASP cc_start: 0.8246 (t0) cc_final: 0.7729 (m-30) REVERT: c 216 MET cc_start: 0.9213 (ppp) cc_final: 0.8108 (tpt) REVERT: c 248 MET cc_start: 0.9139 (mmm) cc_final: 0.8823 (mmp) REVERT: c 292 MET cc_start: 0.8937 (ppp) cc_final: 0.8475 (ppp) REVERT: d 61 TRP cc_start: 0.7197 (m-10) cc_final: 0.6646 (m-10) REVERT: d 168 ASP cc_start: 0.9356 (m-30) cc_final: 0.9011 (p0) REVERT: f 154 TRP cc_start: 0.7646 (t60) cc_final: 0.7357 (t60) REVERT: f 170 TRP cc_start: 0.8681 (m100) cc_final: 0.7841 (m100) REVERT: f 182 GLU cc_start: 0.9048 (mt-10) cc_final: 0.8743 (mt-10) REVERT: f 194 TYR cc_start: 0.7449 (t80) cc_final: 0.7004 (t80) REVERT: f 271 MET cc_start: 0.9008 (tmm) cc_final: 0.8784 (tmm) REVERT: f 274 ASP cc_start: 0.9482 (t0) cc_final: 0.9150 (m-30) REVERT: f 370 MET cc_start: 0.9098 (ptm) cc_final: 0.8884 (ptm) REVERT: f 407 MET cc_start: 0.9317 (mtp) cc_final: 0.8519 (ttm) REVERT: f 416 MET cc_start: 0.8956 (ttp) cc_final: 0.8135 (ppp) REVERT: f 477 MET cc_start: 0.7735 (tpp) cc_final: 0.7298 (tmm) REVERT: f 626 GLU cc_start: 0.8390 (mm-30) cc_final: 0.8160 (pm20) REVERT: f 631 LYS cc_start: 0.8720 (tppt) cc_final: 0.8038 (tptp) REVERT: f 662 MET cc_start: 0.8861 (mpp) cc_final: 0.7943 (mpp) REVERT: f 677 HIS cc_start: 0.9652 (t70) cc_final: 0.9434 (t70) REVERT: f 744 MET cc_start: 0.8562 (ppp) cc_final: 0.7887 (pmm) REVERT: f 781 TYR cc_start: 0.9380 (t80) cc_final: 0.9030 (t80) REVERT: A 138 MET cc_start: 0.8649 (mmp) cc_final: 0.8402 (mmm) REVERT: A 256 MET cc_start: 0.9123 (mmm) cc_final: 0.8909 (tpt) REVERT: A 263 MET cc_start: 0.8236 (ppp) cc_final: 0.7958 (ppp) REVERT: A 430 MET cc_start: 0.8821 (mpp) cc_final: 0.7934 (ttt) REVERT: B 107 MET cc_start: 0.8756 (mpp) cc_final: 0.8396 (mpp) REVERT: B 288 ASP cc_start: 0.8526 (p0) cc_final: 0.8215 (p0) REVERT: C 151 ILE cc_start: 0.9198 (mt) cc_final: 0.8929 (mm) REVERT: C 219 LEU cc_start: 0.8968 (mt) cc_final: 0.8577 (mt) REVERT: C 230 MET cc_start: 0.8845 (ppp) cc_final: 0.8464 (ppp) REVERT: C 277 LEU cc_start: 0.9439 (tp) cc_final: 0.9153 (tp) REVERT: D 246 MET cc_start: 0.8579 (ppp) cc_final: 0.8235 (ppp) REVERT: D 352 MET cc_start: 0.7503 (tmm) cc_final: 0.6974 (tmm) REVERT: E 1 MET cc_start: -0.0954 (pmm) cc_final: -0.1934 (tpt) REVERT: E 275 MET cc_start: 0.8513 (tpp) cc_final: 0.8059 (tpt) REVERT: E 368 MET cc_start: 0.9091 (mmp) cc_final: 0.8815 (mmm) REVERT: F 259 MET cc_start: 0.8775 (tmm) cc_final: 0.8417 (tmm) REVERT: F 366 MET cc_start: 0.8819 (tpt) cc_final: 0.8600 (tpp) REVERT: L 8 ASN cc_start: 0.9082 (t0) cc_final: 0.8837 (t0) REVERT: L 26 MET cc_start: 0.9199 (mmt) cc_final: 0.8976 (mmm) REVERT: L 84 LEU cc_start: 0.9647 (mt) cc_final: 0.9385 (mt) REVERT: L 88 MET cc_start: 0.9175 (mmp) cc_final: 0.8957 (mmm) REVERT: L 176 MET cc_start: 0.8868 (ppp) cc_final: 0.8459 (ppp) REVERT: M 27 MET cc_start: 0.8786 (tpp) cc_final: 0.8404 (tpp) REVERT: M 93 GLU cc_start: 0.8348 (tm-30) cc_final: 0.8143 (tm-30) REVERT: N 57 ASP cc_start: 0.8811 (t0) cc_final: 0.8453 (t70) REVERT: N 106 GLN cc_start: 0.9317 (tp40) cc_final: 0.8859 (tm-30) REVERT: N 116 MET cc_start: 0.8020 (mmt) cc_final: 0.7444 (mmm) REVERT: N 119 MET cc_start: 0.7967 (ppp) cc_final: 0.7687 (ppp) REVERT: N 120 MET cc_start: 0.8935 (ttp) cc_final: 0.8636 (ttm) REVERT: N 147 MET cc_start: 0.8412 (mmm) cc_final: 0.8121 (mmm) REVERT: O 54 MET cc_start: 0.8137 (tmm) cc_final: 0.7759 (tmm) REVERT: O 64 GLU cc_start: 0.8926 (tm-30) cc_final: 0.8473 (tm-30) REVERT: O 86 MET cc_start: 0.9405 (ttt) cc_final: 0.9170 (ttt) REVERT: P 12 MET cc_start: 0.7598 (tmm) cc_final: 0.7043 (tmm) REVERT: P 33 GLN cc_start: 0.9305 (tt0) cc_final: 0.8635 (tm-30) REVERT: P 34 MET cc_start: 0.9239 (tmm) cc_final: 0.8853 (tmm) REVERT: P 131 MET cc_start: 0.8440 (tmm) cc_final: 0.7078 (tmm) REVERT: P 146 MET cc_start: 0.8999 (mtp) cc_final: 0.8515 (mtp) REVERT: P 149 MET cc_start: 0.9006 (mmp) cc_final: 0.8786 (mmp) REVERT: Q 28 MET cc_start: 0.8408 (mmm) cc_final: 0.8095 (mmm) REVERT: Q 35 MET cc_start: 0.8750 (mmt) cc_final: 0.8443 (mmm) REVERT: Q 69 MET cc_start: 0.9436 (mmm) cc_final: 0.8817 (mmm) REVERT: R 83 LEU cc_start: 0.9736 (tp) cc_final: 0.9505 (tp) REVERT: S 158 MET cc_start: 0.8916 (mtm) cc_final: 0.8162 (mtp) REVERT: S 172 MET cc_start: 0.9392 (tpt) cc_final: 0.8908 (tpp) REVERT: T 43 MET cc_start: 0.8660 (ttt) cc_final: 0.8199 (mtp) REVERT: T 127 MET cc_start: 0.8783 (ttm) cc_final: 0.8256 (tpp) REVERT: T 180 ASP cc_start: 0.8685 (t0) cc_final: 0.8170 (t0) REVERT: T 214 MET cc_start: 0.8465 (tmm) cc_final: 0.8214 (tmm) REVERT: g 114 LEU cc_start: 0.9681 (tp) cc_final: 0.9351 (pp) REVERT: g 155 ASP cc_start: 0.8004 (t0) cc_final: 0.7727 (t0) REVERT: h 70 LYS cc_start: 0.8671 (ptpt) cc_final: 0.8245 (tptt) REVERT: h 118 MET cc_start: 0.9236 (ptp) cc_final: 0.8991 (ptp) REVERT: i 174 MET cc_start: 0.9074 (ptm) cc_final: 0.8622 (ppp) REVERT: k 78 MET cc_start: 0.9091 (ptp) cc_final: 0.7805 (tmm) REVERT: k 107 MET cc_start: 0.8342 (tpt) cc_final: 0.8077 (tpt) REVERT: k 228 MET cc_start: 0.7854 (mpp) cc_final: 0.7447 (mpp) REVERT: l 132 LEU cc_start: 0.9470 (mt) cc_final: 0.9265 (mt) REVERT: l 176 MET cc_start: 0.8381 (ptp) cc_final: 0.7811 (ptp) REVERT: l 180 MET cc_start: 0.9105 (tpp) cc_final: 0.8395 (tpp) REVERT: m 113 ASP cc_start: 0.9136 (m-30) cc_final: 0.8849 (m-30) REVERT: n 95 MET cc_start: 0.8941 (mpp) cc_final: 0.8406 (mpp) REVERT: n 120 MET cc_start: 0.8563 (ttm) cc_final: 0.8013 (mtp) REVERT: o 150 GLU cc_start: 0.9228 (mt-10) cc_final: 0.9026 (mt-10) REVERT: p 14 MET cc_start: 0.9034 (tpp) cc_final: 0.8805 (tpp) REVERT: p 88 MET cc_start: 0.9365 (tmm) cc_final: 0.9112 (tmm) REVERT: p 144 GLU cc_start: 0.9075 (pm20) cc_final: 0.8842 (pm20) REVERT: p 146 MET cc_start: 0.8864 (mtm) cc_final: 0.8502 (mtm) REVERT: p 158 MET cc_start: 0.7263 (mtp) cc_final: 0.6655 (ttm) REVERT: p 183 MET cc_start: 0.8870 (mmm) cc_final: 0.8190 (mmm) REVERT: q 38 MET cc_start: 0.8933 (mmp) cc_final: 0.8641 (mmp) REVERT: q 58 GLU cc_start: 0.9335 (mm-30) cc_final: 0.9076 (mm-30) REVERT: q 62 LYS cc_start: 0.8881 (mptt) cc_final: 0.8345 (mmtp) REVERT: q 118 MET cc_start: 0.8926 (tpp) cc_final: 0.8601 (tpp) REVERT: r 45 MET cc_start: 0.8424 (ttt) cc_final: 0.7903 (tmm) REVERT: r 93 MET cc_start: 0.9186 (mmp) cc_final: 0.8748 (mmm) REVERT: t 39 ILE cc_start: 0.9546 (pt) cc_final: 0.8997 (pt) REVERT: t 110 MET cc_start: 0.9037 (mpp) cc_final: 0.8753 (mpp) REVERT: t 127 MET cc_start: 0.9586 (ttp) cc_final: 0.9099 (ttp) REVERT: t 180 ASP cc_start: 0.8461 (t0) cc_final: 0.7944 (t0) REVERT: t 214 MET cc_start: 0.8876 (mpp) cc_final: 0.8554 (mpp) outliers start: 6 outliers final: 5 residues processed: 863 average time/residue: 0.8888 time to fit residues: 1350.2388 Evaluate side-chains 711 residues out of total 11506 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 706 time to evaluate : 8.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1330 random chunks: chunk 646 optimal weight: 0.0050 chunk 838 optimal weight: 9.9990 chunk 1123 optimal weight: 8.9990 chunk 323 optimal weight: 10.0000 chunk 972 optimal weight: 0.9990 chunk 155 optimal weight: 9.9990 chunk 293 optimal weight: 8.9990 chunk 1056 optimal weight: 10.0000 chunk 442 optimal weight: 20.0000 chunk 1085 optimal weight: 5.9990 chunk 133 optimal weight: 9.9990 overall best weight: 5.0002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 366 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 33 GLN ** W 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 361 HIS W 380 GLN X 105 GLN X 148 HIS X 152 GLN ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 7 GLN ** 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 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 161 ASN ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 GLN ** c 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 15 ASN ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 14 GLN ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 614 HIS ** f 770 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 296 GLN ** C 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 124 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 129 ASN ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 278 GLN ** E 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 225 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 315 ASN G 12 HIS G 238 HIS ** H 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 167 ASN ** I 220 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 28 ASN P 93 ASN Q 82 ASN Q 87 ASN ** T 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 167 ASN ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 200 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 114 GLN ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 71 ASN ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3438 r_free = 0.3438 target = 0.052820 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.2951 r_free = 0.2951 target = 0.037663 restraints weight = 857423.825| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.2991 r_free = 0.2991 target = 0.038899 restraints weight = 463156.902| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 58)----------------| | r_work = 0.3018 r_free = 0.3018 target = 0.039737 restraints weight = 294226.443| |-----------------------------------------------------------------------------| r_work (final): 0.2989 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2991 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2991 r_free = 0.2991 target_work(ls_wunit_k1) = 0.050 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2990 r_free = 0.2990 target_work(ls_wunit_k1) = 0.049 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 35 | |-----------------------------------------------------------------------------| r_final: 0.2990 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8437 moved from start: 0.6616 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 106839 Z= 0.270 Angle : 0.723 15.291 144476 Z= 0.368 Chirality : 0.045 0.244 16416 Planarity : 0.005 0.095 18682 Dihedral : 6.239 99.298 14831 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 18.81 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.97 % Favored : 89.87 % Rotamer: Outliers : 0.05 % Allowed : 0.50 % Favored : 99.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.42 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.15 (0.07), residues: 13386 helix: 0.45 (0.07), residues: 6060 sheet: -0.45 (0.12), residues: 1852 loop : -2.31 (0.08), residues: 5474 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP p 154 HIS 0.013 0.001 HIS U 70 PHE 0.032 0.002 PHE F 354 TYR 0.041 0.002 TYR V 212 ARG 0.014 0.001 ARG G 11 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 26299.87 seconds wall clock time: 461 minutes 47.10 seconds (27707.10 seconds total)