Starting phenix.real_space_refine on Wed Mar 20 19:41:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wjd_21691/03_2024/6wjd_21691_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wjd_21691/03_2024/6wjd_21691.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wjd_21691/03_2024/6wjd_21691.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wjd_21691/03_2024/6wjd_21691.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wjd_21691/03_2024/6wjd_21691_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wjd_21691/03_2024/6wjd_21691_updated.pdb" } resolution = 4.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 16 5.49 5 Mg 5 5.21 5 S 531 5.16 5 C 63491 2.51 5 N 17388 2.21 5 O 19325 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 361": "NH1" <-> "NH2" Residue "U PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 494": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 557": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 627": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 644": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 650": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 682": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 769": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 802": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 875": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 916": "OD1" <-> "OD2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 355": "NH1" <-> "NH2" Residue "V ARG 397": "NH1" <-> "NH2" Residue "V TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 470": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "NH1" <-> "NH2" Residue "W ARG 377": "NH1" <-> "NH2" Residue "X ARG 297": "NH1" <-> "NH2" Residue "X ARG 310": "NH1" <-> "NH2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 137": "NH1" <-> "NH2" Residue "Y ARG 176": "NH1" <-> "NH2" Residue "Y ARG 177": "NH1" <-> "NH2" Residue "Y ARG 179": "NH1" <-> "NH2" Residue "Y ARG 267": "NH1" <-> "NH2" Residue "Y ARG 297": "NH1" <-> "NH2" Residue "Y ARG 300": "NH1" <-> "NH2" Residue "Y ARG 312": "NH1" <-> "NH2" Residue "Y ARG 358": "NH1" <-> "NH2" Residue "Z ARG 25": "NH1" <-> "NH2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "a ARG 178": "NH1" <-> "NH2" Residue "a ARG 230": "NH1" <-> "NH2" Residue "a ARG 247": "NH1" <-> "NH2" Residue "a ARG 270": "NH1" <-> "NH2" Residue "a ARG 284": "NH1" <-> "NH2" Residue "a ARG 289": "NH1" <-> "NH2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c ARG 139": "NH1" <-> "NH2" Residue "c ARG 161": "NH1" <-> "NH2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "c TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 52": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 111": "NH1" <-> "NH2" Residue "d ARG 196": "NH1" <-> "NH2" Residue "f ASP 67": "OD1" <-> "OD2" Residue "f TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 439": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 483": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 590": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 740": "NH1" <-> "NH2" Residue "f PHE 760": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 807": "NH1" <-> "NH2" Residue "f ARG 879": "NH1" <-> "NH2" Residue "A ARG 97": "NH1" <-> "NH2" Residue "A TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 207": "OE1" <-> "OE2" Residue "A PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 265": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A PHE 370": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 96": "NH1" <-> "NH2" Residue "B PHE 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 419": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 49": "NH1" <-> "NH2" Residue "C TYR 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 213": "NH1" <-> "NH2" Residue "C PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 229": "NH1" <-> "NH2" Residue "C ASP 249": "OD1" <-> "OD2" Residue "C PHE 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 313": "NH1" <-> "NH2" Residue "D ARG 43": "NH1" <-> "NH2" Residue "D ARG 81": "NH1" <-> "NH2" Residue "D TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "D PHE 345": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 85": "NH1" <-> "NH2" Residue "E ARG 143": "NH1" <-> "NH2" Residue "E ARG 146": "NH1" <-> "NH2" Residue "E TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 267": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 212": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F ARG 295": "NH1" <-> "NH2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "F TYR 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 438": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 42": "NH1" <-> "NH2" Residue "u TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 72": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 88": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 117": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "L ARG 96": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "Q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 88": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 117": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "h PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 170": "NH1" <-> "NH2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 100757 Number of models: 1 Model: "" Number of chains: 54 Chain: "U" Number of atoms: 5815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 812, 5815 Classifications: {'peptide': 812} Incomplete info: {'truncation_to_alanine': 150} Link IDs: {'PTRANS': 30, 'TRANS': 781} Chain breaks: 2 Unresolved non-hydrogen bonds: 533 Unresolved non-hydrogen angles: 685 Unresolved non-hydrogen dihedrals: 421 Unresolved non-hydrogen chiralities: 63 Planarities with less than four sites: {'GLN:plan1': 9, 'ARG:plan': 12, 'TYR:plan': 6, 'ASN:plan1': 12, 'TRP:plan': 2, 'HIS:plan': 3, 'PHE:plan': 1, 'GLU:plan': 10, 'ASP:plan': 10} Unresolved non-hydrogen planarities: 283 Chain: "V" Number of atoms: 3785 Number of conformers: 1 Conformer: "" Number of residues, atoms: 480, 3785 Classifications: {'peptide': 480} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 22, 'TRANS': 457} Unresolved non-hydrogen bonds: 70 Unresolved non-hydrogen angles: 88 Unresolved non-hydrogen dihedrals: 59 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 1, 'TYR:plan': 1, 'HIS:plan': 1, 'PHE:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 30 Chain: "W" Number of atoms: 3622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3622 Classifications: {'peptide': 456} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 8, 'TRANS': 447} Unresolved non-hydrogen bonds: 83 Unresolved non-hydrogen angles: 108 Unresolved non-hydrogen dihedrals: 67 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'TYR:plan': 3, 'GLU:plan': 1, 'ARG:plan': 1, 'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 40 Chain: "X" Number of atoms: 2967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 2967 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 10, 'TRANS': 369} Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "Y" Number of atoms: 3084 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3084 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 7, 'TRANS': 370} Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 23 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'ARG:plan': 3} Unresolved non-hydrogen planarities: 15 Chain: "Z" Number of atoms: 2208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2208 Classifications: {'peptide': 286} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 9, 'TRANS': 276} Unresolved non-hydrogen bonds: 77 Unresolved non-hydrogen angles: 101 Unresolved non-hydrogen dihedrals: 62 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 1, 'PHE:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 52 Chain: "a" Number of atoms: 2964 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2964 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 12, 'TRANS': 360} Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 40 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Chain: "b" Number of atoms: 1437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1437 Classifications: {'peptide': 191} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 9, 'TRANS': 181} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 20 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1, 'ASN:plan1': 1, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 18 Chain: "c" Number of atoms: 2190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2190 Classifications: {'peptide': 287} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 275} Unresolved non-hydrogen bonds: 71 Unresolved non-hydrogen angles: 90 Unresolved non-hydrogen dihedrals: 54 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 2, 'ASN:plan1': 3, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 26 Chain: "d" Number of atoms: 2039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2039 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 11, 'TRANS': 245} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 99 Unresolved non-hydrogen dihedrals: 67 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'PHE:plan': 3, 'GLU:plan': 3, 'ARG:plan': 1, 'GLN:plan1': 1} Unresolved non-hydrogen planarities: 39 Chain: "e" Number of atoms: 320 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 320 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 1, 'TRANS': 38} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "f" Number of atoms: 6276 Number of conformers: 1 Conformer: "" Number of residues, atoms: 872, 6276 Classifications: {'peptide': 872} Incomplete info: {'truncation_to_alanine': 120} Link IDs: {'CIS': 3, 'PCIS': 1, 'PTRANS': 32, 'TRANS': 835} Chain breaks: 8 Unresolved non-hydrogen bonds: 470 Unresolved non-hydrogen angles: 586 Unresolved non-hydrogen dihedrals: 392 Unresolved non-hydrogen chiralities: 42 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 5, 'PHE:plan': 2, 'GLU:plan': 10, 'ARG:plan': 15} Unresolved non-hydrogen planarities: 245 Chain: "A" Number of atoms: 2717 Number of conformers: 1 Conformer: "" Number of residues, atoms: 392, 2717 Classifications: {'peptide': 392} Incomplete info: {'truncation_to_alanine': 101} Link IDs: {'PTRANS': 21, 'TRANS': 370} Chain breaks: 1 Unresolved non-hydrogen bonds: 376 Unresolved non-hydrogen angles: 462 Unresolved non-hydrogen dihedrals: 306 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 12, 'PHE:plan': 3, 'GLU:plan': 6, 'ARG:plan': 18} Unresolved non-hydrogen planarities: 209 Chain: "B" Number of atoms: 2690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 2690 Classifications: {'peptide': 384} Incomplete info: {'truncation_to_alanine': 95} Link IDs: {'CIS': 1, 'PTRANS': 19, 'TRANS': 363} Unresolved non-hydrogen bonds: 344 Unresolved non-hydrogen angles: 429 Unresolved non-hydrogen dihedrals: 269 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 13, 'ASN:plan1': 5, 'HIS:plan': 2, 'PHE:plan': 3, 'GLU:plan': 18, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 219 Chain: "C" Number of atoms: 2529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 2529 Classifications: {'peptide': 360} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 15, 'TRANS': 344} Chain breaks: 3 Unresolved non-hydrogen bonds: 329 Unresolved non-hydrogen angles: 405 Unresolved non-hydrogen dihedrals: 258 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 3, 'ASP:plan': 8, 'GLU:plan': 12, 'ARG:plan': 14} Unresolved non-hydrogen planarities: 174 Chain: "D" Number of atoms: 2621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 372, 2621 Classifications: {'peptide': 372} Incomplete info: {'truncation_to_alanine': 102} Link IDs: {'CIS': 1, 'PTRANS': 15, 'TRANS': 355} Chain breaks: 4 Unresolved non-hydrogen bonds: 361 Unresolved non-hydrogen angles: 456 Unresolved non-hydrogen dihedrals: 281 Unresolved non-hydrogen chiralities: 37 Planarities with less than four sites: {'GLN:plan1': 10, 'ASP:plan': 12, 'TYR:plan': 3, 'ASN:plan1': 2, 'HIS:plan': 3, 'GLU:plan': 13, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 200 Chain: "E" Number of atoms: 2745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 386, 2745 Classifications: {'peptide': 386} Incomplete info: {'truncation_to_alanine': 92} Link IDs: {'PTRANS': 17, 'TRANS': 368} Chain breaks: 2 Unresolved non-hydrogen bonds: 331 Unresolved non-hydrogen angles: 406 Unresolved non-hydrogen dihedrals: 258 Unresolved non-hydrogen chiralities: 30 Planarities with less than four sites: {'GLN:plan1': 6, 'ASN:plan1': 4, 'ASP:plan': 12, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 14} Unresolved non-hydrogen planarities: 176 Chain: "F" Number of atoms: 2918 Number of conformers: 1 Conformer: "" Number of residues, atoms: 414, 2918 Classifications: {'peptide': 414} Incomplete info: {'truncation_to_alanine': 91} Link IDs: {'CIS': 2, 'PTRANS': 18, 'TRANS': 393} Unresolved non-hydrogen bonds: 333 Unresolved non-hydrogen angles: 412 Unresolved non-hydrogen dihedrals: 263 Unresolved non-hydrogen chiralities: 32 Planarities with less than four sites: {'GLN:plan1': 7, 'TYR:plan': 1, 'ASN:plan1': 3, 'ASP:plan': 13, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 169 Chain: "u" Number of atoms: 540 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 540 Classifications: {'peptide': 76} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 3, 'TRANS': 72} Unresolved non-hydrogen bonds: 61 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 44 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 25 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: 1697 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1697 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 29} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 120 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 103 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 4, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 67 Chain: "I" Number of atoms: 1897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1897 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 74 Unresolved non-hydrogen angles: 86 Unresolved non-hydrogen dihedrals: 62 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 25 Chain: "J" Number of atoms: 1695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1695 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 194 Unresolved non-hydrogen angles: 234 Unresolved non-hydrogen dihedrals: 158 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 12, 'ARG:plan': 4, 'ASN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 89 Chain: "K" Number of atoms: 1709 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1709 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 41 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 20 Chain: "L" Number of atoms: 1832 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1832 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 50 Unresolved non-hydrogen dihedrals: 32 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "M" Number of atoms: 1853 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1853 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 31 Unresolved non-hydrogen dihedrals: 25 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: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1641 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1584 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "Q" Number of atoms: 1556 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1556 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 40 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 18 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: 1636 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1636 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "T" Number of atoms: 1665 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1665 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "g" Number of atoms: 1818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1818 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 54 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 47 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'PHE:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 28 Chain: "h" Number of atoms: 1697 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1697 Classifications: {'peptide': 230} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 219} Chain breaks: 1 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: 1903 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1903 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 68 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 19 Chain: "j" Number of atoms: 1696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1696 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 193 Unresolved non-hydrogen angles: 234 Unresolved non-hydrogen dihedrals: 156 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ASN:plan1': 2, 'ARG:plan': 4, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 88 Chain: "k" Number of atoms: 1719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1719 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 40 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "l" Number of atoms: 1832 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1832 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 50 Unresolved non-hydrogen dihedrals: 32 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "m" Number of atoms: 1836 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1836 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 51 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 20 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: 1634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1634 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "p" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1581 Classifications: {'peptide': 204} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "q" Number of atoms: 1547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1547 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 58 Unresolved non-hydrogen dihedrals: 40 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'ASN:plan1': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 29 Chain: "r" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1544 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "s" Number of atoms: 1633 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1633 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 8 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, 'AGS': 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, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N GLN X 380 " occ=0.89 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.89 Time building chain proxies: 40.34, per 1000 atoms: 0.40 Number of scatterers: 100757 At special positions: 0 Unit cell: (341.25, 217.035, 210.21, 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 531 16.00 P 16 15.00 Mg 5 11.99 O 19325 8.00 N 17388 7.00 C 63491 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.28 Conformation dependent library (CDL) restraints added in 14.3 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 113 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 115 " 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25054 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 491 helices and 85 sheets defined 55.3% alpha, 13.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 46.63 Creating SS restraints... Processing helix chain 'U' and resid 16 through 28 removed outlier: 4.194A pdb=" N LEU U 24 " --> pdb=" O LYS U 20 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS U 25 " --> pdb=" O GLU U 21 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 39 removed outlier: 3.751A pdb=" N ILE U 38 " --> pdb=" O PHE U 34 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N SER U 39 " --> pdb=" O TRP U 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 34 through 39' Processing helix chain 'U' and resid 41 through 52 removed outlier: 3.846A pdb=" N ILE U 45 " --> pdb=" O SER U 41 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N GLU U 52 " --> pdb=" O LEU U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 removed outlier: 3.541A pdb=" N ALA U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA U 61 " --> pdb=" O ARG U 57 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 4.193A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 86 through 92 removed outlier: 4.932A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ASP U 92 " --> pdb=" O PHE U 88 " (cutoff:3.500A) Processing helix chain 'U' and resid 96 through 116 removed outlier: 3.931A pdb=" N ILE U 100 " --> pdb=" O TYR U 96 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LYS U 103 " --> pdb=" O THR U 99 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N CYS U 104 " --> pdb=" O ILE U 100 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N ILE U 105 " --> pdb=" O ILE U 101 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LYS U 110 " --> pdb=" O ASP U 106 " (cutoff:3.500A) Processing helix chain 'U' and resid 127 through 144 removed outlier: 5.504A pdb=" N GLU U 131 " --> pdb=" O ASP U 127 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ILE U 133 " --> pdb=" O ARG U 129 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ASN U 135 " --> pdb=" O GLU U 131 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS U 136 " --> pdb=" O GLY U 132 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ARG U 140 " --> pdb=" O LYS U 136 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 4.951A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE U 151 " --> pdb=" O TYR U 147 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLY U 152 " --> pdb=" O LYS U 148 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 4.206A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 185 removed outlier: 3.943A pdb=" N TYR U 179 " --> pdb=" O GLY U 175 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) Processing helix chain 'U' and resid 190 through 209 removed outlier: 3.516A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ARG U 199 " --> pdb=" O ASN U 195 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N VAL U 200 " --> pdb=" O LYS U 196 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU U 201 " --> pdb=" O VAL U 197 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 4.932A pdb=" N GLU U 209 " --> pdb=" O TYR U 205 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 3.625A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N CYS U 217 " --> pdb=" O PHE U 213 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 3.797A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ASP U 231 " --> pdb=" O GLN U 227 " (cutoff:3.500A) Processing helix chain 'U' and resid 241 through 256 removed outlier: 3.532A pdb=" N ALA U 245 " --> pdb=" O ASN U 241 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N TYR U 246 " --> pdb=" O LEU U 242 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE U 250 " --> pdb=" O TYR U 246 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 3.814A pdb=" N LEU U 261 " --> pdb=" O SER U 257 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 323 through 330 removed outlier: 3.610A pdb=" N LYS U 327 " --> pdb=" O LEU U 323 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 4.452A pdb=" N ILE U 335 " --> pdb=" O GLY U 331 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 360 removed outlier: 5.125A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 5.344A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N ALA U 359 " --> pdb=" O ASN U 355 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N VAL U 360 " --> pdb=" O THR U 356 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 4.830A pdb=" N VAL U 370 " --> pdb=" O HIS U 366 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE U 371 " --> pdb=" O THR U 367 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ASN U 373 " --> pdb=" O THR U 369 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE U 375 " --> pdb=" O ILE U 371 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N CYS U 378 " --> pdb=" O SER U 374 " (cutoff:3.500A) Processing helix chain 'U' and resid 390 through 396 removed outlier: 4.756A pdb=" N ALA U 394 " --> pdb=" O LEU U 390 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N ARG U 395 " --> pdb=" O GLU U 391 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ALA U 396 " --> pdb=" O TRP U 392 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 390 through 396' Processing helix chain 'U' and resid 397 through 411 removed outlier: 5.526A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N THR U 405 " --> pdb=" O LYS U 401 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) Processing helix chain 'U' and resid 415 through 427 removed outlier: 5.232A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N THR U 425 " --> pdb=" O GLN U 421 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N TYR U 426 " --> pdb=" O LEU U 422 " (cutoff:3.500A) Processing helix chain 'U' and resid 435 through 451 removed outlier: 3.802A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLY U 440 " --> pdb=" O ALA U 436 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 4.062A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASN U 463 " --> pdb=" O ASP U 459 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 470 through 486 removed outlier: 4.062A pdb=" N ARG U 474 " --> pdb=" O ASN U 470 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA U 485 " --> pdb=" O LEU U 481 " (cutoff:3.500A) Processing helix chain 'U' and resid 491 through 504 removed outlier: 4.543A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ASP U 504 " --> pdb=" O ASN U 500 " (cutoff:3.500A) Processing helix chain 'U' and resid 505 through 521 removed outlier: 3.575A pdb=" N GLY U 509 " --> pdb=" O ASP U 505 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N VAL U 519 " --> pdb=" O ALA U 515 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LEU U 521 " --> pdb=" O GLY U 517 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 537 removed outlier: 4.706A pdb=" N TYR U 535 " --> pdb=" O ASP U 531 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ALA U 536 " --> pdb=" O MET U 532 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 4.622A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ARG U 546 " --> pdb=" O GLU U 542 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA U 549 " --> pdb=" O LEU U 545 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL U 555 " --> pdb=" O GLY U 551 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 573 removed outlier: 4.040A pdb=" N ASP U 573 " --> pdb=" O SER U 569 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.644A pdb=" N ALA U 589 " --> pdb=" O THR U 585 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 4.061A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N LEU U 603 " --> pdb=" O ILE U 599 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA U 606 " --> pdb=" O LEU U 602 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 4.824A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ILE U 625 " --> pdb=" O SER U 621 " (cutoff:3.500A) Processing helix chain 'U' and resid 631 through 643 removed outlier: 4.570A pdb=" N SER U 635 " --> pdb=" O GLU U 631 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL U 636 " --> pdb=" O GLN U 632 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N SER U 643 " --> pdb=" O LEU U 639 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 removed outlier: 3.697A pdb=" N ARG U 649 " --> pdb=" O ASN U 645 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA U 653 " --> pdb=" O ARG U 649 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 678 Proline residue: U 674 - end of helix removed outlier: 4.485A pdb=" N ASN U 677 " --> pdb=" O GLU U 673 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ASP U 678 " --> pdb=" O PRO U 674 " (cutoff:3.500A) Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.520A pdb=" N ILE U 694 " --> pdb=" O ALA U 690 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 703 through 719 removed outlier: 4.766A pdb=" N ASN U 707 " --> pdb=" O CYS U 703 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN U 708 " --> pdb=" O PRO U 704 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER U 714 " --> pdb=" O ARG U 710 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 743 removed outlier: 3.760A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ILE U 731 " --> pdb=" O LYS U 727 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP U 738 " --> pdb=" O GLN U 734 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N GLY U 740 " --> pdb=" O ILE U 736 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N GLY U 741 " --> pdb=" O LEU U 737 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N HIS U 742 " --> pdb=" O ASP U 738 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 768 removed outlier: 5.183A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) Processing helix chain 'U' and resid 779 through 784 removed outlier: 3.942A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 779 through 784' Processing helix chain 'U' and resid 888 through 893 removed outlier: 5.521A pdb=" N THR U 893 " --> pdb=" O LEU U 889 " (cutoff:3.500A) Processing helix chain 'U' and resid 8 through 15 removed outlier: 5.130A pdb=" N LEU U 11 " --> pdb=" O ILE U 8 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ASP U 15 " --> pdb=" O LEU U 12 " (cutoff:3.500A) Processing helix chain 'V' and resid 18 through 50 removed outlier: 3.896A pdb=" N GLN V 24 " --> pdb=" O GLY V 20 " (cutoff:3.500A) Proline residue: V 26 - end of helix Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 4.020A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ALA V 42 " --> pdb=" O LYS V 38 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N THR V 48 " --> pdb=" O GLY V 44 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N GLY V 49 " --> pdb=" O GLY V 45 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 77 removed outlier: 5.576A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N THR V 71 " --> pdb=" O LEU V 67 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU V 72 " --> pdb=" O ASP V 68 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N GLU V 77 " --> pdb=" O GLU V 73 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 96 removed outlier: 5.064A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix removed outlier: 4.441A pdb=" N LEU V 95 " --> pdb=" O PRO V 91 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N ARG V 96 " --> pdb=" O ARG V 92 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 120 removed outlier: 4.728A pdb=" N ARG V 106 " --> pdb=" O PRO V 102 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN V 109 " --> pdb=" O SER V 105 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR V 114 " --> pdb=" O HIS V 110 " (cutoff:3.500A) removed outlier: 4.685A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ALA V 116 " --> pdb=" O VAL V 112 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N VAL V 117 " --> pdb=" O LEU V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 137 removed outlier: 4.123A pdb=" N PHE V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU V 135 " --> pdb=" O LEU V 131 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 130 through 137' Processing helix chain 'V' and resid 147 through 166 removed outlier: 4.208A pdb=" N LYS V 153 " --> pdb=" O PRO V 149 " (cutoff:3.500A) Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix removed outlier: 4.702A pdb=" N ALA V 165 " --> pdb=" O PRO V 161 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N TYR V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 171 through 192 Processing helix chain 'V' and resid 198 through 219 removed outlier: 3.977A pdb=" N LEU V 203 " --> pdb=" O ASN V 199 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL V 206 " --> pdb=" O ALA V 202 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N TYR V 212 " --> pdb=" O ALA V 208 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N VAL V 217 " --> pdb=" O TYR V 213 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TYR V 218 " --> pdb=" O HIS V 214 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 239 removed outlier: 4.031A pdb=" N ARG V 228 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N THR V 237 " --> pdb=" O ALA V 233 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 259 removed outlier: 6.800A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N THR V 249 " --> pdb=" O ASP V 245 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LEU V 250 " --> pdb=" O GLY V 246 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LEU V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU V 254 " --> pdb=" O LEU V 250 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 264 through 272 removed outlier: 5.058A pdb=" N GLU V 268 " --> pdb=" O TYR V 264 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N VAL V 271 " --> pdb=" O ALA V 267 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 5.435A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU V 289 " --> pdb=" O TRP V 285 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N THR V 292 " --> pdb=" O TYR V 288 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ILE V 295 " --> pdb=" O TYR V 291 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LYS V 296 " --> pdb=" O THR V 292 " (cutoff:3.500A) Processing helix chain 'V' and resid 302 through 316 removed outlier: 4.549A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N THR V 308 " --> pdb=" O GLU V 304 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LYS V 315 " --> pdb=" O ASN V 311 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Processing helix chain 'V' and resid 322 through 340 removed outlier: 3.772A pdb=" N THR V 327 " --> pdb=" O GLY V 323 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LYS V 330 " --> pdb=" O GLN V 326 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N VAL V 335 " --> pdb=" O LEU V 331 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 358 removed outlier: 4.673A pdb=" N ARG V 355 " --> pdb=" O PRO V 351 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N SER V 356 " --> pdb=" O SER V 352 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N MET V 358 " --> pdb=" O LYS V 354 " (cutoff:3.500A) Processing helix chain 'V' and resid 359 through 370 removed outlier: 3.589A pdb=" N THR V 364 " --> pdb=" O TYR V 360 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALA V 366 " --> pdb=" O LEU V 362 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 383 removed outlier: 4.696A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASN V 376 " --> pdb=" O LEU V 372 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLN V 381 " --> pdb=" O GLN V 377 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY V 383 " --> pdb=" O LEU V 379 " (cutoff:3.500A) Processing helix chain 'V' and resid 384 through 390 Processing helix chain 'V' and resid 391 through 414 removed outlier: 4.746A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU V 398 " --> pdb=" O LEU V 394 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 6.122A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 4.110A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 3.649A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 4.185A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.717A pdb=" N GLN V 478 " --> pdb=" O LEU V 474 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N SER V 481 " --> pdb=" O HIS V 477 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N MET V 494 " --> pdb=" O SER V 490 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'W' and resid 1 through 19 removed outlier: 4.155A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG W 12 " --> pdb=" O ARG W 8 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 5.097A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL W 18 " --> pdb=" O VAL W 14 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 36 removed outlier: 4.528A pdb=" N VAL W 24 " --> pdb=" O TYR W 20 " (cutoff:3.500A) Proline residue: W 29 - end of helix removed outlier: 3.504A pdb=" N LEU W 34 " --> pdb=" O GLU W 30 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 66 removed outlier: 4.028A pdb=" N ILE W 44 " --> pdb=" O LEU W 40 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLU W 45 " --> pdb=" O GLN W 41 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU W 50 " --> pdb=" O THR W 46 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU W 51 " --> pdb=" O LEU W 47 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN W 53 " --> pdb=" O SER W 49 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N THR W 56 " --> pdb=" O LYS W 52 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N SER W 64 " --> pdb=" O MET W 60 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG W 65 " --> pdb=" O VAL W 61 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ILE W 66 " --> pdb=" O SER W 62 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 86 removed outlier: 4.179A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N CYS W 74 " --> pdb=" O VAL W 70 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA W 77 " --> pdb=" O MET W 73 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS W 78 " --> pdb=" O CYS W 74 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 93 removed outlier: 4.513A pdb=" N LYS W 92 " --> pdb=" O MET W 88 " (cutoff:3.500A) Processing helix chain 'W' and resid 95 through 115 removed outlier: 5.475A pdb=" N GLN W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS W 103 " --> pdb=" O GLN W 99 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N THR W 110 " --> pdb=" O GLN W 106 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU W 114 " --> pdb=" O THR W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 132 removed outlier: 3.782A pdb=" N LYS W 121 " --> pdb=" O ASP W 117 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LEU W 122 " --> pdb=" O LEU W 118 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N ARG W 129 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL W 131 " --> pdb=" O THR W 127 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N THR W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 154 removed outlier: 4.039A pdb=" N ARG W 144 " --> pdb=" O ILE W 140 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N THR W 146 " --> pdb=" O ARG W 142 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ILE W 152 " --> pdb=" O THR W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 167 removed outlier: 3.727A pdb=" N ALA W 163 " --> pdb=" O VAL W 159 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ILE W 165 " --> pdb=" O GLU W 161 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N LEU W 166 " --> pdb=" O ALA W 162 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N GLN W 167 " --> pdb=" O ALA W 163 " (cutoff:3.500A) Processing helix chain 'W' and resid 170 through 177 removed outlier: 4.652A pdb=" N TYR W 174 " --> pdb=" O GLN W 170 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLY W 175 " --> pdb=" O VAL W 171 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER W 176 " --> pdb=" O GLU W 172 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N MET W 177 " --> pdb=" O THR W 173 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 170 through 177' Processing helix chain 'W' and resid 179 through 197 removed outlier: 4.660A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 210 removed outlier: 3.759A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) Processing helix chain 'W' and resid 215 through 220 removed outlier: 3.892A pdb=" N THR W 219 " --> pdb=" O GLN W 215 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N GLU W 220 " --> pdb=" O GLU W 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 215 through 220' Processing helix chain 'W' and resid 221 through 238 removed outlier: 4.947A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASP W 234 " --> pdb=" O MET W 230 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N HIS W 236 " --> pdb=" O GLN W 232 " (cutoff:3.500A) removed outlier: 5.022A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N GLY W 238 " --> pdb=" O ASP W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 241 through 253 removed outlier: 4.788A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N TYR W 251 " --> pdb=" O TYR W 247 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ASP W 252 " --> pdb=" O ARG W 248 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 254 through 260 removed outlier: 4.602A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N GLU W 259 " --> pdb=" O CYS W 255 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N SER W 260 " --> pdb=" O ILE W 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 254 through 260' Processing helix chain 'W' and resid 261 through 277 removed outlier: 3.604A pdb=" N GLN W 265 " --> pdb=" O GLU W 261 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL W 271 " --> pdb=" O LEU W 267 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 292 removed outlier: 4.772A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLY W 292 " --> pdb=" O HIS W 288 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 299 removed outlier: 3.980A pdb=" N GLU W 297 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N GLU W 298 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N ILE W 299 " --> pdb=" O LYS W 295 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 293 through 299' Processing helix chain 'W' and resid 300 through 311 removed outlier: 3.812A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEU W 306 " --> pdb=" O TYR W 302 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 331 removed outlier: 5.873A pdb=" N LEU W 320 " --> pdb=" O ARG W 316 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N ASP W 323 " --> pdb=" O THR W 319 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N MET W 326 " --> pdb=" O GLU W 322 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N LYS W 330 " --> pdb=" O MET W 326 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N GLY W 331 " --> pdb=" O GLU W 327 " (cutoff:3.500A) Processing helix chain 'W' and resid 333 through 342 removed outlier: 4.328A pdb=" N ALA W 337 " --> pdb=" O LEU W 333 " (cutoff:3.500A) Processing helix chain 'W' and resid 343 through 370 removed outlier: 3.906A pdb=" N ASN W 362 " --> pdb=" O VAL W 358 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE W 363 " --> pdb=" O VAL W 359 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ILE W 365 " --> pdb=" O HIS W 361 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 Processing helix chain 'W' and resid 385 through 400 removed outlier: 3.606A pdb=" N ASN W 395 " --> pdb=" O ALA W 391 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL W 397 " --> pdb=" O LEU W 393 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ASN W 399 " --> pdb=" O ASN W 395 " (cutoff:3.500A) Processing helix chain 'W' and resid 422 through 454 removed outlier: 3.586A pdb=" N ASN W 440 " --> pdb=" O MET W 436 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS W 441 " --> pdb=" O SER W 437 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR W 443 " --> pdb=" O VAL W 439 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALA W 447 " --> pdb=" O THR W 443 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N LYS W 448 " --> pdb=" O HIS W 444 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU W 449 " --> pdb=" O LEU W 445 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N MET W 451 " --> pdb=" O ALA W 447 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE W 452 " --> pdb=" O LYS W 448 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN W 454 " --> pdb=" O GLU W 450 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.662A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 75 removed outlier: 4.891A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU X 70 " --> pdb=" O LEU X 66 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N LYS X 71 " --> pdb=" O GLY X 67 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL X 73 " --> pdb=" O LEU X 69 " (cutoff:3.500A) Proline residue: X 75 - end of helix Processing helix chain 'X' and resid 81 through 100 removed outlier: 3.580A pdb=" N ASP X 94 " --> pdb=" O ARG X 90 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N LEU X 95 " --> pdb=" O SER X 91 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.972A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU X 109 " --> pdb=" O GLN X 105 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLU X 112 " --> pdb=" O GLU X 108 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.622A pdb=" N ARG X 126 " --> pdb=" O ARG X 122 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N PHE X 138 " --> pdb=" O VAL X 134 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 158 removed outlier: 4.675A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N LEU X 149 " --> pdb=" O GLU X 145 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY X 150 " --> pdb=" O ALA X 146 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N SER X 151 " --> pdb=" O LEU X 147 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.783A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU X 180 " --> pdb=" O THR X 176 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 200 removed outlier: 5.016A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ILE X 200 " --> pdb=" O THR X 196 " (cutoff:3.500A) Processing helix chain 'X' and resid 205 through 222 removed outlier: 3.510A pdb=" N THR X 209 " --> pdb=" O LYS X 205 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ILE X 217 " --> pdb=" O GLN X 213 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N HIS X 218 " --> pdb=" O SER X 214 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU X 221 " --> pdb=" O ILE X 217 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.524A pdb=" N PHE X 232 " --> pdb=" O ALA X 228 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 3.889A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER X 250 " --> pdb=" O LYS X 246 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU X 251 " --> pdb=" O ALA X 247 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N TYR X 253 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N MET X 254 " --> pdb=" O SER X 250 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS X 257 " --> pdb=" O TYR X 253 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.175A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLY X 273 " --> pdb=" O ALA X 269 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 4.433A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ALA X 280 " --> pdb=" O ALA X 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 275 through 280' Processing helix chain 'X' and resid 281 through 297 removed outlier: 3.689A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.630A pdb=" N PHE X 302 " --> pdb=" O SER X 298 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS X 304 " --> pdb=" O ALA X 300 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA X 305 " --> pdb=" O ASP X 301 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR X 309 " --> pdb=" O ALA X 305 " (cutoff:3.500A) Processing helix chain 'X' and resid 320 through 340 removed outlier: 5.214A pdb=" N ALA X 324 " --> pdb=" O SER X 320 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N LYS X 325 " --> pdb=" O THR X 321 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP X 328 " --> pdb=" O ALA X 324 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ASN X 329 " --> pdb=" O LYS X 325 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ARG X 337 " --> pdb=" O GLN X 333 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE X 339 " --> pdb=" O LEU X 335 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 removed outlier: 4.118A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER X 351 " --> pdb=" O ILE X 347 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER X 352 " --> pdb=" O GLU X 348 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.284A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N MET X 368 " --> pdb=" O LYS X 364 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE X 369 " --> pdb=" O LEU X 365 " (cutoff:3.500A) Processing helix chain 'X' and resid 396 through 418 removed outlier: 3.859A pdb=" N ALA X 400 " --> pdb=" O THR X 396 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR X 415 " --> pdb=" O VAL X 411 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LYS X 417 " --> pdb=" O SER X 413 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 28 removed outlier: 4.777A pdb=" N ASP Y 16 " --> pdb=" O PRO Y 12 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N LEU Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N ARG Y 18 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU Y 28 " --> pdb=" O PHE Y 24 " (cutoff:3.500A) Processing helix chain 'Y' and resid 32 through 45 removed outlier: 5.652A pdb=" N ALA Y 36 " --> pdb=" O ARG Y 32 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA Y 43 " --> pdb=" O ASP Y 39 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL Y 45 " --> pdb=" O LEU Y 41 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 61 removed outlier: 4.183A pdb=" N LEU Y 61 " --> pdb=" O LEU Y 57 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 95 removed outlier: 5.413A pdb=" N LEU Y 69 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ALA Y 76 " --> pdb=" O LYS Y 72 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N GLU Y 89 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N ASP Y 90 " --> pdb=" O GLU Y 86 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLU Y 92 " --> pdb=" O LEU Y 88 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LYS Y 93 " --> pdb=" O GLU Y 89 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ASN Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LEU Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 112 removed outlier: 4.417A pdb=" N ALA Y 106 " --> pdb=" O ASP Y 102 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N GLU Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N TYR Y 110 " --> pdb=" O ALA Y 106 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 131 removed outlier: 3.807A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS Y 126 " --> pdb=" O THR Y 122 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 3.795A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N TYR Y 143 " --> pdb=" O ASP Y 139 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N MET Y 152 " --> pdb=" O GLY Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 169 removed outlier: 4.197A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASN Y 160 " --> pdb=" O LEU Y 156 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE Y 168 " --> pdb=" O ALA Y 164 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 192 removed outlier: 4.259A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU Y 180 " --> pdb=" O ARG Y 176 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N VAL Y 182 " --> pdb=" O ASN Y 178 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N TYR Y 183 " --> pdb=" O ARG Y 179 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL Y 189 " --> pdb=" O GLY Y 185 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 202 removed outlier: 3.738A pdb=" N GLU Y 199 " --> pdb=" O LYS Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 208 removed outlier: 6.383A pdb=" N THR Y 207 " --> pdb=" O ASP Y 203 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N PHE Y 208 " --> pdb=" O THR Y 204 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 203 through 208' Processing helix chain 'Y' and resid 215 through 231 removed outlier: 3.623A pdb=" N PHE Y 219 " --> pdb=" O ASP Y 215 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL Y 226 " --> pdb=" O TYR Y 222 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER Y 227 " --> pdb=" O THR Y 223 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU Y 231 " --> pdb=" O SER Y 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 232 through 239 Processing helix chain 'Y' and resid 243 through 254 removed outlier: 3.554A pdb=" N GLU Y 248 " --> pdb=" O ALA Y 244 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU Y 250 " --> pdb=" O ILE Y 246 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N LEU Y 253 " --> pdb=" O VAL Y 249 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 265 removed outlier: 4.411A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR Y 264 " --> pdb=" O LEU Y 260 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 286 removed outlier: 3.905A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER Y 274 " --> pdb=" O VAL Y 270 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL Y 277 " --> pdb=" O GLN Y 273 " (cutoff:3.500A) removed outlier: 5.532A pdb=" N TRP Y 286 " --> pdb=" O MET Y 282 " (cutoff:3.500A) Processing helix chain 'Y' and resid 287 through 312 removed outlier: 5.586A pdb=" N HIS Y 291 " --> pdb=" O LEU Y 287 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N ARG Y 293 " --> pdb=" O ALA Y 289 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N TYR Y 294 " --> pdb=" O PRO Y 290 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ARG Y 297 " --> pdb=" O ARG Y 293 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU Y 298 " --> pdb=" O TYR Y 294 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLN Y 306 " --> pdb=" O HIS Y 302 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LEU Y 307 " --> pdb=" O ALA Y 303 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 323 removed outlier: 4.286A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ALA Y 320 " --> pdb=" O LEU Y 316 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA Y 322 " --> pdb=" O TYR Y 318 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.582A pdb=" N ARG Y 336 " --> pdb=" O GLN Y 332 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N PHE Y 337 " --> pdb=" O GLU Y 333 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA Y 339 " --> pdb=" O SER Y 335 " (cutoff:3.500A) Processing helix chain 'Y' and resid 360 through 388 removed outlier: 4.566A pdb=" N TRP Y 364 " --> pdb=" O ASP Y 360 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N GLN Y 365 " --> pdb=" O SER Y 361 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU Y 368 " --> pdb=" O TRP Y 364 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N THR Y 369 " --> pdb=" O GLN Y 365 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG Y 385 " --> pdb=" O GLN Y 381 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 28 removed outlier: 3.645A pdb=" N VAL Z 19 " --> pdb=" O VAL Z 15 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LYS Z 28 " --> pdb=" O ASN Z 24 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 87 removed outlier: 3.534A pdb=" N MET Z 78 " --> pdb=" O TYR Z 74 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR Z 79 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 6.070A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N GLU Z 110 " --> pdb=" O ILE Z 106 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N CYS Z 116 " --> pdb=" O MET Z 112 " (cutoff:3.500A) Proline residue: Z 117 - end of helix Processing helix chain 'Z' and resid 165 through 177 removed outlier: 3.988A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 214 removed outlier: 5.132A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLN Z 194 " --> pdb=" O ARG Z 190 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N VAL Z 195 " --> pdb=" O ILE Z 191 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N HIS Z 196 " --> pdb=" O THR Z 192 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLY Z 197 " --> pdb=" O ASN Z 193 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LEU Z 198 " --> pdb=" O GLN Z 194 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LYS Z 199 " --> pdb=" O VAL Z 195 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASN Z 202 " --> pdb=" O LEU Z 198 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LYS Z 204 " --> pdb=" O GLY Z 200 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP Z 207 " --> pdb=" O SER Z 203 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLU Z 213 " --> pdb=" O ARG Z 209 " (cutoff:3.500A) removed outlier: 5.596A pdb=" N LYS Z 214 " --> pdb=" O SER Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 226 through 237 removed outlier: 3.978A pdb=" N LEU Z 230 " --> pdb=" O ILE Z 226 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N PHE Z 234 " --> pdb=" O LEU Z 230 " (cutoff:3.500A) Processing helix chain 'Z' and resid 243 through 289 removed outlier: 3.875A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N PHE Z 249 " --> pdb=" O PHE Z 245 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA Z 271 " --> pdb=" O ARG Z 267 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG Z 283 " --> pdb=" O LYS Z 279 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ASP Z 284 " --> pdb=" O ILE Z 280 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU Z 286 " --> pdb=" O ASN Z 282 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LYS Z 287 " --> pdb=" O ARG Z 283 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 removed outlier: 3.557A pdb=" N LEU a 8 " --> pdb=" O VAL a 4 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER a 11 " --> pdb=" O PHE a 7 " (cutoff:3.500A) Processing helix chain 'a' and resid 17 through 32 removed outlier: 4.228A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TRP a 22 " --> pdb=" O GLN a 18 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N HIS a 23 " --> pdb=" O PRO a 19 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 34 through 47 removed outlier: 4.462A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N LEU a 39 " --> pdb=" O HIS a 35 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N GLN a 40 " --> pdb=" O GLN a 36 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL a 41 " --> pdb=" O LEU a 37 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU a 42 " --> pdb=" O THR a 38 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASP a 43 " --> pdb=" O LEU a 39 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N PHE a 44 " --> pdb=" O GLN a 40 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N VAL a 45 " --> pdb=" O VAL a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 52 through 68 removed outlier: 4.340A pdb=" N LEU a 56 " --> pdb=" O GLN a 52 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS a 58 " --> pdb=" O ASP a 54 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 removed outlier: 4.013A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.909A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU a 102 " --> pdb=" O GLU a 98 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 123 removed outlier: 4.378A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N THR a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 139 removed outlier: 3.565A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ASP a 137 " --> pdb=" O GLU a 133 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 166 removed outlier: 4.205A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ARG a 154 " --> pdb=" O SER a 150 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 168 through 182 removed outlier: 7.175A pdb=" N TYR a 172 " --> pdb=" O ASN a 168 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP a 175 " --> pdb=" O SER a 171 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N CYS a 182 " --> pdb=" O ARG a 178 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 3.863A pdb=" N LEU a 205 " --> pdb=" O GLY a 201 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU a 206 " --> pdb=" O LEU a 202 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLY a 207 " --> pdb=" O ALA a 203 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 219 removed outlier: 6.234A pdb=" N LEU a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 228 removed outlier: 6.164A pdb=" N SER a 224 " --> pdb=" O PRO a 220 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ASN a 227 " --> pdb=" O GLU a 223 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N THR a 228 " --> pdb=" O SER a 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 220 through 228' Processing helix chain 'a' and resid 230 through 243 removed outlier: 3.934A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASN a 241 " --> pdb=" O LEU a 237 " (cutoff:3.500A) Processing helix chain 'a' and resid 244 through 254 removed outlier: 4.230A pdb=" N PHE a 248 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS a 252 " --> pdb=" O PHE a 248 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N THR a 253 " --> pdb=" O GLN a 249 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 285 removed outlier: 5.210A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN a 273 " --> pdb=" O LEU a 269 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N MET a 280 " --> pdb=" O CYS a 276 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 301 removed outlier: 3.521A pdb=" N LYS a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.931A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS a 313 " --> pdb=" O LEU a 309 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY a 318 " --> pdb=" O ALA a 314 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 3.932A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N LYS a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU a 353 " --> pdb=" O MET a 349 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N PHE a 355 " --> pdb=" O ASP a 351 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N TRP a 356 " --> pdb=" O ARG a 352 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N CYS a 357 " --> pdb=" O LEU a 353 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N THR a 358 " --> pdb=" O GLU a 354 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASP a 359 " --> pdb=" O PHE a 355 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU a 364 " --> pdb=" O VAL a 360 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LEU a 366 " --> pdb=" O SER a 362 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N HIS a 372 " --> pdb=" O GLU a 368 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 44 removed outlier: 3.567A pdb=" N THR b 41 " --> pdb=" O CYS b 37 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG b 42 " --> pdb=" O HIS b 38 " (cutoff:3.500A) Processing helix chain 'b' and resid 67 through 76 removed outlier: 4.970A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 101 removed outlier: 4.689A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N GLN b 101 " --> pdb=" O LEU b 97 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 removed outlier: 3.643A pdb=" N LYS b 126 " --> pdb=" O LYS b 122 " (cutoff:3.500A) Processing helix chain 'b' and resid 150 through 162 removed outlier: 6.797A pdb=" N ALA b 155 " --> pdb=" O GLU b 151 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 190 removed outlier: 4.256A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ILE b 184 " --> pdb=" O ALA b 180 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N SER b 185 " --> pdb=" O ASP b 181 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'b' and resid 13 through 18 removed outlier: 3.848A pdb=" N ARG b 17 " --> pdb=" O GLU b 14 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N ASN b 18 " --> pdb=" O TYR b 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 49 removed outlier: 6.269A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LYS c 40 " --> pdb=" O LEU c 36 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 4.862A pdb=" N GLN c 92 " --> pdb=" O ASP c 88 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ALA c 93 " --> pdb=" O PRO c 89 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N GLY c 103 " --> pdb=" O LEU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 4.296A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR c 129 " --> pdb=" O VAL c 125 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLN c 130 " --> pdb=" O ASP c 126 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N SER c 137 " --> pdb=" O PHE c 133 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 151 removed outlier: 3.759A pdb=" N SER c 150 " --> pdb=" O ASP c 146 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N VAL c 151 " --> pdb=" O PRO c 147 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 146 through 151' Processing helix chain 'c' and resid 164 through 171 Processing helix chain 'c' and resid 188 through 195 removed outlier: 3.519A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 212 through 223 removed outlier: 5.298A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU c 218 " --> pdb=" O GLN c 214 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LYS c 222 " --> pdb=" O LEU c 218 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N LYS c 223 " --> pdb=" O ASN c 219 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 263 removed outlier: 4.224A pdb=" N CYS c 238 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU c 242 " --> pdb=" O CYS c 238 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL c 244 " --> pdb=" O HIS c 240 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL c 245 " --> pdb=" O ASN c 241 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N GLU c 260 " --> pdb=" O ASN c 256 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLU c 261 " --> pdb=" O LYS c 257 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLU c 262 " --> pdb=" O ALA c 258 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N ASP c 263 " --> pdb=" O VAL c 259 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 274 removed outlier: 4.130A pdb=" N LEU c 270 " --> pdb=" O THR c 266 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE c 272 " --> pdb=" O GLU c 268 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ASN c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 3.986A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLU c 285 " --> pdb=" O LYS c 281 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL c 288 " --> pdb=" O LEU c 284 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP c 289 " --> pdb=" O GLU c 285 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL c 290 " --> pdb=" O GLU c 286 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ASN c 295 " --> pdb=" O LEU c 291 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLN c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 33 removed outlier: 5.452A pdb=" N GLU d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLU d 32 " --> pdb=" O LEU d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 44 through 66 removed outlier: 5.086A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU d 50 " --> pdb=" O GLN d 46 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ALA d 51 " --> pdb=" O GLN d 47 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG d 52 " --> pdb=" O LEU d 48 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE d 54 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TRP d 61 " --> pdb=" O ILE d 57 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N SER d 62 " --> pdb=" O GLY d 58 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ILE d 63 " --> pdb=" O ALA d 59 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LEU d 64 " --> pdb=" O GLN d 60 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG d 65 " --> pdb=" O TRP d 61 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N LYS d 66 " --> pdb=" O SER d 62 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.653A pdb=" N GLU d 72 " --> pdb=" O ILE d 68 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N TYR d 74 " --> pdb=" O SER d 70 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 removed outlier: 4.329A pdb=" N LEU d 101 " --> pdb=" O GLN d 97 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER d 108 " --> pdb=" O LEU d 104 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 123 removed outlier: 3.733A pdb=" N PHE d 115 " --> pdb=" O ARG d 111 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLU d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LEU d 122 " --> pdb=" O GLU d 118 " (cutoff:3.500A) Proline residue: d 123 - end of helix Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 3.613A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 4.700A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 184 removed outlier: 3.603A pdb=" N ILE d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLU d 183 " --> pdb=" O ALA d 179 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N LYS d 184 " --> pdb=" O GLY d 180 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 198 removed outlier: 4.293A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N THR d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N LEU d 198 " --> pdb=" O ALA d 194 " (cutoff:3.500A) Processing helix chain 'd' and resid 204 through 214 removed outlier: 3.664A pdb=" N LYS d 212 " --> pdb=" O ASP d 208 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLY d 214 " --> pdb=" O ALA d 210 " (cutoff:3.500A) Processing helix chain 'd' and resid 234 through 254 Proline residue: d 238 - end of helix removed outlier: 3.975A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLN d 252 " --> pdb=" O GLU d 248 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU d 254 " --> pdb=" O ALA d 250 " (cutoff:3.500A) Processing helix chain 'e' and resid 42 through 53 removed outlier: 3.855A pdb=" N ASP e 46 " --> pdb=" O ASN e 42 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE e 52 " --> pdb=" O VAL e 48 " (cutoff:3.500A) Processing helix chain 'e' and resid 59 through 70 removed outlier: 6.454A pdb=" N HIS e 63 " --> pdb=" O GLU e 59 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N GLY e 64 " --> pdb=" O LEU e 60 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET e 67 " --> pdb=" O HIS e 63 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N GLU e 68 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N THR e 69 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 20 removed outlier: 3.974A 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 Processing helix chain 'f' and resid 27 through 46 removed outlier: 3.675A pdb=" N LYS f 31 " --> pdb=" O LYS f 27 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU f 45 " --> pdb=" O LYS f 41 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N SER f 46 " --> pdb=" O GLU f 42 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 64 removed outlier: 3.868A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N GLU f 61 " --> pdb=" O GLU f 57 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N ARG f 62 " --> pdb=" O MET f 58 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LEU f 63 " --> pdb=" O LEU f 59 " (cutoff:3.500A) Processing helix chain 'f' and resid 65 through 73 Proline residue: f 73 - end of helix Processing helix chain 'f' and resid 80 through 98 removed outlier: 3.720A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N SER f 91 " --> pdb=" O THR f 87 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N VAL f 92 " --> pdb=" O SER f 88 " (cutoff:3.500A) Proline residue: f 93 - end of helix removed outlier: 4.817A pdb=" N LEU f 96 " --> pdb=" O VAL f 92 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N PHE f 98 " --> pdb=" O LYS f 94 " (cutoff:3.500A) Processing helix chain 'f' and resid 101 through 110 removed outlier: 4.727A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 7.784A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N TYR f 110 " --> pdb=" O LEU f 106 " (cutoff:3.500A) Processing helix chain 'f' and resid 120 through 125 removed outlier: 5.681A pdb=" N ASP f 124 " --> pdb=" O ARG f 120 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N ILE f 125 " --> pdb=" O PHE f 121 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 120 through 125' Processing helix chain 'f' and resid 130 through 147 removed outlier: 4.163A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) Processing helix chain 'f' and resid 153 through 173 removed outlier: 4.692A pdb=" N VAL f 159 " --> pdb=" O GLY f 155 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 176 through 191 removed outlier: 4.626A pdb=" N GLN f 180 " --> pdb=" O ALA f 176 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 5.251A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N LYS f 189 " --> pdb=" O LEU f 185 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 209 removed outlier: 4.490A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ALA f 204 " --> pdb=" O ALA f 200 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU f 207 " --> pdb=" O GLU f 203 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 212 through 227 removed outlier: 4.025A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU f 217 " --> pdb=" O GLN f 213 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 242 removed outlier: 4.469A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) Proline residue: f 241 - end of helix Processing helix chain 'f' and resid 254 through 263 removed outlier: 5.677A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG f 261 " --> pdb=" O ARG f 257 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Proline residue: f 263 - end of helix Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.780A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N LEU f 270 " --> pdb=" O LEU f 266 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 282 through 295 removed outlier: 6.075A pdb=" N LYS f 286 " --> pdb=" O PHE f 282 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA f 295 " --> pdb=" O GLN f 291 " (cutoff:3.500A) Processing helix chain 'f' and resid 300 through 305 removed outlier: 4.921A pdb=" N PHE f 304 " --> pdb=" O ARG f 300 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU f 305 " --> pdb=" O HIS f 301 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 300 through 305' Processing helix chain 'f' and resid 315 through 322 removed outlier: 4.090A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 4.294A pdb=" N GLU f 336 " --> pdb=" O ALA f 332 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 347 through 354 removed outlier: 3.570A pdb=" N HIS f 352 " --> pdb=" O ILE f 348 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N GLU f 354 " --> pdb=" O LYS f 350 " (cutoff:3.500A) Processing helix chain 'f' and resid 369 through 380 removed outlier: 4.207A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 401 removed outlier: 4.688A pdb=" N TRP f 398 " --> pdb=" O ASP f 394 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N LEU f 399 " --> pdb=" O GLY f 395 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.804A pdb=" N MET f 407 " --> pdb=" O LYS f 403 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N LEU f 408 " --> pdb=" O ASP f 404 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N SER f 409 " --> pdb=" O HIS f 405 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 433 removed outlier: 4.536A pdb=" N ASP f 430 " --> pdb=" O LEU f 426 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.778A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ASN f 452 " --> pdb=" O CYS f 448 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 4.766A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N ASP f 468 " --> pdb=" O ALA f 464 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 477 through 490 removed outlier: 4.397A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 508 removed outlier: 3.998A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix removed outlier: 3.974A pdb=" N SER f 508 " --> pdb=" O VAL f 504 " (cutoff:3.500A) Processing helix chain 'f' and resid 511 through 527 removed outlier: 4.188A pdb=" N ALA f 515 " --> pdb=" O SER f 511 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N VAL f 517 " --> pdb=" O GLU f 513 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ALA f 519 " --> pdb=" O ALA f 515 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N LEU f 520 " --> pdb=" O GLY f 516 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 531 through 549 removed outlier: 4.267A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 552 through 567 removed outlier: 3.891A pdb=" N LEU f 558 " --> pdb=" O TYR f 554 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.528A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLY f 563 " --> pdb=" O PRO f 559 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.392A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU f 577 " --> pdb=" O ILE f 573 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLU f 581 " --> pdb=" O LEU f 577 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 599 removed outlier: 4.961A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 615 removed outlier: 3.795A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU f 612 " --> pdb=" O LYS f 608 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU f 613 " --> pdb=" O VAL f 609 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 639 removed outlier: 3.890A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) Processing helix chain 'f' and resid 645 through 658 removed outlier: 7.197A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N VAL f 652 " --> pdb=" O ALA f 648 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL f 654 " --> pdb=" O GLN f 650 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLY f 656 " --> pdb=" O VAL f 652 " (cutoff:3.500A) Processing helix chain 'f' and resid 664 through 669 removed outlier: 5.392A pdb=" N ALA f 668 " --> pdb=" O GLU f 664 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 679 removed outlier: 4.071A pdb=" N GLY f 676 " --> pdb=" O LEU f 672 " (cutoff:3.500A) Processing helix chain 'f' and resid 685 through 697 removed outlier: 4.141A pdb=" N ALA f 689 " --> pdb=" O THR f 685 " (cutoff:3.500A) Proline residue: f 691 - end of helix removed outlier: 4.210A pdb=" N LEU f 696 " --> pdb=" O LEU f 692 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N ILE f 697 " --> pdb=" O ALA f 693 " (cutoff:3.500A) Processing helix chain 'f' and resid 702 through 708 removed outlier: 4.207A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) Processing helix chain 'f' and resid 722 through 736 removed outlier: 3.609A pdb=" N ILE f 726 " --> pdb=" O SER f 722 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N THR f 736 " --> pdb=" O VAL f 732 " (cutoff:3.500A) Processing helix chain 'f' and resid 741 through 755 removed outlier: 4.101A pdb=" N LEU f 745 " --> pdb=" O LEU f 741 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N LYS f 754 " --> pdb=" O GLN f 750 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASP f 755 " --> pdb=" O TYR f 751 " (cutoff:3.500A) Processing helix chain 'f' and resid 774 through 785 removed outlier: 4.158A pdb=" N LEU f 778 " --> pdb=" O GLY f 774 " (cutoff:3.500A) Proline residue: f 780 - end of helix Processing helix chain 'f' and resid 793 through 798 removed outlier: 3.966A pdb=" N LEU f 796 " --> pdb=" O VAL f 793 " (cutoff:3.500A) removed outlier: 5.259A pdb=" N LEU f 797 " --> pdb=" O ALA f 794 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 64 removed outlier: 3.523A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 79 removed outlier: 4.936A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 91 removed outlier: 3.528A pdb=" N GLN A 91 " --> pdb=" O LEU A 87 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 164 removed outlier: 4.974A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.290A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.550A 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: 4.388A pdb=" N GLU A 185 " --> pdb=" O LYS A 181 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LYS A 186 " --> pdb=" O GLU A 182 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 193 through 198 Proline residue: A 198 - end of helix Processing helix chain 'A' and resid 199 through 205 removed outlier: 5.322A pdb=" N LEU A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLY A 205 " --> pdb=" O PHE A 201 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.843A pdb=" N THR A 233 " --> pdb=" O VAL A 229 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 246 removed outlier: 4.569A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 241 through 246' Processing helix chain 'A' and resid 251 through 268 removed outlier: 4.734A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 277 through 282 removed outlier: 3.550A pdb=" N GLY A 281 " --> pdb=" O ILE A 277 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N GLY A 282 " --> pdb=" O ASP A 278 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 277 through 282' Processing helix chain 'A' and resid 292 through 308 removed outlier: 3.575A pdb=" N GLN A 305 " --> pdb=" O GLU A 301 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LEU A 306 " --> pdb=" O LEU A 302 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ASP A 307 " --> pdb=" O ILE A 303 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N GLY A 308 " --> pdb=" O ASN A 304 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 334 removed outlier: 3.651A pdb=" N MET A 332 " --> pdb=" O ASP A 328 " (cutoff:3.500A) Proline residue: A 334 - end of helix Processing helix chain 'A' and resid 347 through 360 removed outlier: 5.656A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ALA A 359 " --> pdb=" O PHE A 355 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.167A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.610A 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: 4.286A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 418 Processing helix chain 'A' and resid 426 through 432 Processing helix chain 'B' and resid 58 through 85 removed outlier: 4.389A pdb=" N LEU B 62 " --> pdb=" O CYS B 58 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N MET B 85 " --> pdb=" O ASN B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 5.292A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL B 99 " --> pdb=" O GLU B 95 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 175 removed outlier: 5.320A pdb=" N VAL B 173 " --> pdb=" O PRO B 169 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N MET B 174 " --> pdb=" O LEU B 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 3.853A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) Processing helix chain 'B' and resid 190 through 207 removed outlier: 6.009A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU B 203 " --> pdb=" O GLU B 199 " (cutoff:3.500A) Proline residue: B 204 - end of helix Processing helix chain 'B' and resid 208 through 215 removed outlier: 5.444A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 4.513A pdb=" N LEU B 235 " --> pdb=" O GLY B 231 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA B 236 " --> pdb=" O LYS B 232 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 3.955A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N ILE B 256 " --> pdb=" O GLY B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 251 through 256' Processing helix chain 'B' and resid 261 through 278 removed outlier: 3.704A pdb=" N LYS B 265 " --> pdb=" O GLY B 261 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 293 removed outlier: 4.545A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 318 removed outlier: 3.536A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 333 through 338 removed outlier: 4.117A pdb=" N LEU B 337 " --> pdb=" O ARG B 333 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N ASP B 338 " --> pdb=" O ILE B 334 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 333 through 338' Processing helix chain 'B' and resid 357 through 370 removed outlier: 3.899A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 387 removed outlier: 3.889A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.681A pdb=" N ILE B 395 " --> pdb=" O SER B 391 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LYS B 396 " --> pdb=" O GLY B 392 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 427 Processing helix chain 'C' and resid 19 through 68 removed outlier: 3.643A pdb=" N TYR C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N LEU C 25 " --> pdb=" O ARG C 21 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N SER C 26 " --> pdb=" O GLN C 22 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LYS C 27 " --> pdb=" O TYR C 23 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N ILE C 28 " --> pdb=" O TYR C 24 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLU C 30 " --> pdb=" O SER C 26 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLN C 32 " --> pdb=" O ILE C 28 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N LEU C 33 " --> pdb=" O GLU C 29 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N VAL C 35 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N ASN C 36 " --> pdb=" O GLN C 32 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N ASP C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N LYS C 38 " --> pdb=" O ILE C 34 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N SER C 39 " --> pdb=" O VAL C 35 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLN C 48 " --> pdb=" O ARG C 44 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLU C 61 " --> pdb=" O ARG C 57 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLU C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N GLN C 67 " --> pdb=" O LEU C 63 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N GLU C 68 " --> pdb=" O GLN C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 3.738A pdb=" N VAL C 108 " --> pdb=" O ASP C 104 " (cutoff:3.500A) removed outlier: 4.720A 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 132 through 142 Processing helix chain 'C' and resid 154 through 171 removed outlier: 4.036A pdb=" N LEU C 167 " --> pdb=" O GLU C 163 " (cutoff:3.500A) Proline residue: C 168 - end of helix Processing helix chain 'C' and resid 172 through 179 removed outlier: 4.110A pdb=" N GLU C 176 " --> pdb=" O PRO C 172 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.683A pdb=" N ALA C 200 " --> pdb=" O LYS C 196 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR C 207 " --> pdb=" O VAL C 203 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 225 removed outlier: 4.527A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 5.761A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ILE C 224 " --> pdb=" O VAL C 220 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY C 225 " --> pdb=" O GLN C 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 217 through 225' Processing helix chain 'C' and resid 231 through 242 removed outlier: 4.782A pdb=" N PHE C 235 " --> pdb=" O VAL C 231 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLU C 240 " --> pdb=" O VAL C 236 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N HIS C 241 " --> pdb=" O MET C 237 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ALA C 242 " --> pdb=" O ALA C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 281 removed outlier: 3.770A pdb=" N ARG C 271 " --> pdb=" O SER C 267 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLN C 279 " --> pdb=" O GLU C 275 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU C 280 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ASP C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 removed outlier: 3.977A pdb=" N LEU C 306 " --> pdb=" O ASP C 302 " (cutoff:3.500A) Processing helix chain 'C' and resid 321 through 335 removed outlier: 4.632A pdb=" N LYS C 335 " --> pdb=" O ILE C 331 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.952A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 357 through 374 removed outlier: 3.574A pdb=" N GLY C 361 " --> pdb=" O ALA C 357 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU C 373 " --> pdb=" O TYR C 369 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 396 removed outlier: 4.322A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N GLU C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N LYS C 389 " --> pdb=" O MET C 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 80 removed outlier: 3.598A pdb=" N ARG D 43 " --> pdb=" O ASP D 39 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N GLU D 64 " --> pdb=" O TYR D 60 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N GLN D 65 " --> pdb=" O ILE D 61 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ASN D 67 " --> pdb=" O ASP D 63 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N LYS D 80 " --> pdb=" O GLN D 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 168 removed outlier: 4.146A pdb=" N ILE D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N GLY D 168 " --> pdb=" O TYR D 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 163 through 168' Processing helix chain 'D' and resid 170 through 188 removed outlier: 5.059A pdb=" N LEU D 183 " --> pdb=" O GLU D 179 " (cutoff:3.500A) Proline residue: D 184 - end of helix removed outlier: 3.905A pdb=" N PHE D 188 " --> pdb=" O PRO D 184 " (cutoff:3.500A) Processing helix chain 'D' and resid 189 through 195 Processing helix chain 'D' and resid 211 through 223 Processing helix chain 'D' and resid 231 through 236 removed outlier: 4.833A pdb=" N PHE D 235 " --> pdb=" O VAL D 231 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N VAL D 236 " --> pdb=" O GLY D 232 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 231 through 236' Processing helix chain 'D' and resid 241 through 258 removed outlier: 3.705A pdb=" N ALA D 258 " --> pdb=" O ALA D 254 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.746A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.998A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N GLU D 284 " --> pdb=" O GLY D 280 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 313 through 318 removed outlier: 4.601A pdb=" N LEU D 317 " --> pdb=" O ARG D 313 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N ASP D 318 " --> pdb=" O ALA D 314 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 313 through 318' Processing helix chain 'D' and resid 337 through 351 removed outlier: 5.946A pdb=" N LYS D 341 " --> pdb=" O ASP D 337 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ARG D 342 " --> pdb=" O ARG D 338 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 365 removed outlier: 4.676A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL D 364 " --> pdb=" O LEU D 360 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ALA D 365 " --> pdb=" O GLU D 361 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 359 through 365' Processing helix chain 'D' and resid 372 through 390 removed outlier: 4.392A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N CYS D 379 " --> pdb=" O ILE D 375 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 4.024A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N GLU D 400 " --> pdb=" O ALA D 396 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE D 407 " --> pdb=" O TYR D 403 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'E' and resid 5 through 48 removed outlier: 3.519A pdb=" N GLN E 10 " --> pdb=" O ASP E 6 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N TYR E 12 " --> pdb=" O ALA E 8 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ARG E 13 " --> pdb=" O LEU E 9 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LYS E 15 " --> pdb=" O ASP E 11 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU E 17 " --> pdb=" O ARG E 13 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N GLU E 18 " --> pdb=" O LYS E 14 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASP E 23 " --> pdb=" O HIS E 19 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LYS E 27 " --> pdb=" O ASP E 23 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLU E 28 " --> pdb=" O GLY E 24 " (cutoff:3.500A) Processing helix chain 'E' and resid 116 through 125 removed outlier: 3.828A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 4.559A pdb=" N GLY E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) Processing helix chain 'E' and resid 138 through 155 removed outlier: 3.516A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) Proline residue: E 152 - end of helix removed outlier: 3.516A pdb=" N ASN E 155 " --> pdb=" O LEU E 151 " (cutoff:3.500A) Processing helix chain 'E' and resid 156 through 163 removed outlier: 3.570A pdb=" N GLN E 160 " --> pdb=" O PRO E 156 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 190 removed outlier: 3.820A pdb=" N SER E 189 " --> pdb=" O ARG E 185 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 6.842A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N VAL E 204 " --> pdb=" O SER E 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'E' and resid 209 through 226 removed outlier: 4.387A pdb=" N ARG E 213 " --> pdb=" O GLY E 209 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 235 through 240 Processing helix chain 'E' and resid 247 through 266 removed outlier: 5.302A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASP E 265 " --> pdb=" O LEU E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 removed outlier: 4.039A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 336 removed outlier: 4.988A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 4.564A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 380 removed outlier: 4.189A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) Processing helix chain 'F' and resid 25 through 34 removed outlier: 4.564A pdb=" N ILE F 29 " --> pdb=" O GLU F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 37 through 85 removed outlier: 5.518A pdb=" N ILE F 41 " --> pdb=" O SER F 37 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ILE F 42 " --> pdb=" O THR F 38 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N ARG F 44 " --> pdb=" O GLU F 40 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N THR F 45 " --> pdb=" O ILE F 41 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LEU F 48 " --> pdb=" O ARG F 44 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N GLU F 51 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE F 54 " --> pdb=" O SER F 50 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N LEU F 60 " --> pdb=" O LYS F 56 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N THR F 85 " --> pdb=" O LYS F 81 " (cutoff:3.500A) Processing helix chain 'F' and resid 111 through 116 removed outlier: 4.642A pdb=" N SER F 115 " --> pdb=" O ILE F 111 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N GLN F 116 " --> pdb=" O ASP F 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 111 through 116' Processing helix chain 'F' and resid 141 through 146 removed outlier: 5.080A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 141 through 146' Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.942A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 3.838A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 4.721A 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: 3.884A 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: 3.747A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 245 removed outlier: 5.007A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N LYS F 245 " --> pdb=" O ALA F 241 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 3.714A pdb=" N ARG F 269 " --> pdb=" O ALA F 265 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LYS F 278 " --> pdb=" O LEU F 274 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 288 through 293 Processing helix chain 'F' and resid 303 through 318 removed outlier: 5.910A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 3.986A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N ARG F 344 " --> pdb=" O PRO F 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 339 through 344' Processing helix chain 'F' and resid 358 through 371 removed outlier: 6.573A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA F 363 " --> pdb=" O GLU F 359 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 4.800A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.864A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) Processing helix chain 'u' and resid 22 through 34 removed outlier: 3.534A pdb=" N VAL u 26 " --> pdb=" O THR u 22 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 42 removed outlier: 4.163A pdb=" N GLN u 41 " --> pdb=" O PRO u 37 " (cutoff:3.500A) removed outlier: 5.307A pdb=" N ARG u 42 " --> pdb=" O PRO u 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 37 through 42' Processing helix chain 'u' and resid 55 through 60 removed outlier: 4.128A pdb=" N TYR u 59 " --> pdb=" O THR u 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 35 removed outlier: 3.989A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 4.590A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N THR G 67 " --> pdb=" O SER G 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 62 through 67' Processing helix chain 'G' and resid 83 through 105 removed outlier: 3.569A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA G 99 " --> pdb=" O ARG G 95 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 129 removed outlier: 3.680A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N ALA G 129 " --> pdb=" O TYR G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 3.660A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.661A pdb=" N THR G 194 " --> pdb=" O THR G 190 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N CYS G 201 " --> pdb=" O THR G 197 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N THR G 204 " --> pdb=" O THR G 200 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 3.609A pdb=" N HIS G 238 " --> pdb=" O GLU G 234 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 35 removed outlier: 3.988A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA g 31 " --> pdb=" O TYR g 27 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 4.591A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N THR g 67 " --> pdb=" O SER g 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 62 through 67' Processing helix chain 'g' and resid 83 through 105 removed outlier: 3.569A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA g 99 " --> pdb=" O ARG g 95 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 129 removed outlier: 3.679A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ALA g 129 " --> pdb=" O TYR g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 3.662A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 3.663A pdb=" N THR g 194 " --> pdb=" O THR g 190 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N CYS g 201 " --> pdb=" O THR g 197 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N THR g 204 " --> pdb=" O THR g 200 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 3.611A pdb=" N HIS g 238 " --> pdb=" O GLU g 234 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.705A pdb=" N ALA H 27 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 101 removed outlier: 3.725A pdb=" N TYR H 83 " --> pdb=" O MET H 79 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.584A pdb=" N SER H 116 " --> pdb=" O GLN H 112 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN H 123 " --> pdb=" O GLN H 119 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER H 124 " --> pdb=" O GLU H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 removed outlier: 3.787A pdb=" N THR H 172 " --> pdb=" O VAL H 168 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 199 removed outlier: 3.528A pdb=" N HIS H 189 " --> pdb=" O GLU H 185 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N GLU H 197 " --> pdb=" O LEU H 193 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 222 through 233 removed outlier: 4.781A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 7 removed outlier: 3.925A pdb=" N ASP I 6 " --> pdb=" O SER I 2 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N SER I 7 " --> pdb=" O ARG I 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2 through 7' Processing helix chain 'I' and resid 18 through 31 removed outlier: 4.118A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.901A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASN I 88 " --> pdb=" O ASN I 84 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN I 95 " --> pdb=" O ARG I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.755A pdb=" N VAL I 111 " --> pdb=" O CYS I 107 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA I 113 " --> pdb=" O GLN I 109 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLN I 123 " --> pdb=" O GLN I 119 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.760A pdb=" N GLN I 177 " --> pdb=" O SER I 173 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.246A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS I 199 " --> pdb=" O LYS I 195 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N MET I 201 " --> pdb=" O LEU I 197 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 3.930A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.685A 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: 3.737A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N HIS I 240 " --> pdb=" O LEU I 236 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLU I 243 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA I 245 " --> pdb=" O GLU I 241 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 7 removed outlier: 3.927A pdb=" N ASP i 6 " --> pdb=" O SER i 2 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N SER i 7 " --> pdb=" O ARG i 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 2 through 7' Processing helix chain 'i' and resid 18 through 31 removed outlier: 4.118A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 3.904A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASN i 88 " --> pdb=" O ASN i 84 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLN i 95 " --> pdb=" O ARG i 91 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.756A pdb=" N VAL i 111 " --> pdb=" O CYS i 107 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA i 113 " --> pdb=" O GLN i 109 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN i 123 " --> pdb=" O GLN i 119 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 179 removed outlier: 3.762A pdb=" N GLN i 177 " --> pdb=" O SER i 173 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.248A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS i 199 " --> pdb=" O LYS i 195 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N MET i 201 " --> pdb=" O LEU i 197 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 3.930A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 251 removed outlier: 3.739A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU i 236 " --> pdb=" O GLU i 232 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N HIS i 240 " --> pdb=" O LEU i 236 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU i 243 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA i 245 " --> pdb=" O GLU i 241 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 3.874A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS J 28 " --> pdb=" O GLU J 24 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.648A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 60 removed outlier: 4.228A pdb=" N VAL J 59 " --> pdb=" O ASP J 55 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ARG J 60 " --> pdb=" O GLU J 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 55 through 60' Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.613A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASN J 85 " --> pdb=" O ARG J 81 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU J 90 " --> pdb=" O ARG J 86 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU J 96 " --> pdb=" O GLN J 92 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 3.524A pdb=" N THR J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N TYR J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR J 119 " --> pdb=" O LYS J 115 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLN J 120 " --> pdb=" O GLN J 116 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 4.273A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU J 173 " --> pdb=" O ARG J 169 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N LYS J 174 " --> pdb=" O GLU J 170 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASN J 175 " --> pdb=" O PHE J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 183 removed outlier: 4.598A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N GLU J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 5.226A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 177 through 183' Processing helix chain 'J' and resid 184 through 199 removed outlier: 3.867A pdb=" N ILE J 188 " --> pdb=" O ASP J 184 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS J 189 " --> pdb=" O ASP J 185 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU J 197 " --> pdb=" O LYS J 193 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 202 through 207 removed outlier: 7.185A pdb=" N ILE J 206 " --> pdb=" O GLY J 202 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N GLU J 207 " --> pdb=" O GLY J 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 202 through 207' Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.074A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA J 230 " --> pdb=" O GLU J 226 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS J 236 " --> pdb=" O ILE J 232 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU J 240 " --> pdb=" O LYS J 236 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 3.777A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS j 28 " --> pdb=" O GLU j 24 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.642A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 55 through 60 removed outlier: 5.798A pdb=" N VAL j 59 " --> pdb=" O ASP j 55 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ARG j 60 " --> pdb=" O GLU j 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 55 through 60' Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.721A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ASN j 85 " --> pdb=" O ARG j 81 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VAL j 89 " --> pdb=" O ASN j 85 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU j 90 " --> pdb=" O ARG j 86 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLN j 92 " --> pdb=" O ARG j 88 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU j 96 " --> pdb=" O GLN j 92 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR j 97 " --> pdb=" O SER j 93 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.675A pdb=" N THR j 108 " --> pdb=" O VAL j 104 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TYR j 118 " --> pdb=" O LEU j 114 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 4.276A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE j 171 " --> pdb=" O SER j 167 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU j 173 " --> pdb=" O ARG j 169 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LYS j 174 " --> pdb=" O GLU j 170 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 183 removed outlier: 4.368A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N GLU j 182 " --> pdb=" O ASP j 178 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 177 through 183' Processing helix chain 'j' and resid 184 through 199 removed outlier: 3.686A pdb=" N ALA j 194 " --> pdb=" O LEU j 190 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 202 through 207 removed outlier: 6.795A pdb=" N ILE j 206 " --> pdb=" O GLY j 202 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N GLU j 207 " --> pdb=" O GLY j 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 202 through 207' Processing helix chain 'j' and resid 221 through 240 removed outlier: 4.069A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 35 removed outlier: 4.872A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU K 29 " --> pdb=" O GLU K 25 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) removed outlier: 5.989A pdb=" N SER K 35 " --> pdb=" O ILE K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 103 removed outlier: 3.552A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 122 removed outlier: 3.517A pdb=" N THR K 113 " --> pdb=" O VAL K 109 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.744A pdb=" N SER K 179 " --> pdb=" O GLU K 175 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER K 180 " --> pdb=" O GLY K 176 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.774A pdb=" N LYS K 196 " --> pdb=" O LYS K 192 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLN K 204 " --> pdb=" O ILE K 200 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.248A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.229A 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 231 through 241 removed outlier: 5.143A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N VAL K 237 " --> pdb=" O GLU K 233 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE K 238 " --> pdb=" O LEU K 234 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 35 removed outlier: 4.871A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N SER k 35 " --> pdb=" O ILE k 31 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 103 removed outlier: 3.549A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 122 removed outlier: 3.518A pdb=" N THR k 113 " --> pdb=" O VAL k 109 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.746A pdb=" N SER k 179 " --> pdb=" O GLU k 175 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER k 180 " --> pdb=" O GLY k 176 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 3.775A pdb=" N LYS k 196 " --> pdb=" O LYS k 192 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLN k 204 " --> pdb=" O ILE k 200 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.247A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N GLU k 216 " --> pdb=" O ALA k 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 211 through 216' Processing helix chain 'k' and resid 231 through 241 removed outlier: 5.146A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ILE k 238 " --> pdb=" O LEU k 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 32 removed outlier: 3.788A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.512A pdb=" N ALA L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN L 90 " --> pdb=" O ASN L 86 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 123 removed outlier: 3.966A pdb=" N SER L 110 " --> pdb=" O SER L 106 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix removed outlier: 3.668A pdb=" N ARG L 122 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N TYR L 123 " --> pdb=" O PRO L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 164 through 180 removed outlier: 4.884A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR L 171 " --> pdb=" O SER L 167 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 200 removed outlier: 3.587A pdb=" N ALA L 194 " --> pdb=" O HIS L 190 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Proline residue: L 200 - end of helix Processing helix chain 'L' and resid 226 through 233 removed outlier: 5.651A pdb=" N SER L 230 " --> pdb=" O ASP L 226 " (cutoff:3.500A) Proline residue: L 231 - end of helix No H-bonds generated for 'chain 'L' and resid 226 through 233' Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.789A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.512A pdb=" N ALA l 81 " --> pdb=" O LEU l 77 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN l 90 " --> pdb=" O ASN l 86 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 123 removed outlier: 3.966A pdb=" N SER l 110 " --> pdb=" O SER l 106 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix removed outlier: 3.668A pdb=" N ARG l 122 " --> pdb=" O ILE l 118 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N TYR l 123 " --> pdb=" O PRO l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 180 removed outlier: 4.882A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N TYR l 171 " --> pdb=" O SER l 167 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 200 removed outlier: 3.585A pdb=" N ALA l 194 " --> pdb=" O HIS l 190 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Proline residue: l 200 - end of helix Processing helix chain 'l' and resid 226 through 233 removed outlier: 5.652A pdb=" N SER l 230 " --> pdb=" O ASP l 226 " (cutoff:3.500A) Proline residue: l 231 - end of helix No H-bonds generated for 'chain 'l' and resid 226 through 233' Processing helix chain 'M' and resid 20 through 34 removed outlier: 3.637A pdb=" N GLU M 24 " --> pdb=" O VAL M 20 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ALA M 29 " --> pdb=" O TYR M 25 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 3.564A pdb=" N ILE M 90 " --> pdb=" O SER M 86 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER M 96 " --> pdb=" O ARG M 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.840A pdb=" N ASP M 113 " --> pdb=" O LYS M 109 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N TYR M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 180 removed outlier: 3.674A pdb=" N ALA M 172 " --> pdb=" O ALA M 168 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 201 removed outlier: 5.401A pdb=" N VAL M 190 " --> pdb=" O CYS M 186 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ILE M 197 " --> pdb=" O VAL M 193 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE M 199 " --> pdb=" O LYS M 195 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 202 through 207 removed outlier: 3.779A pdb=" N ASP M 206 " --> pdb=" O ASP M 202 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N LYS M 207 " --> pdb=" O GLU M 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 202 through 207' Processing helix chain 'M' and resid 228 through 240 removed outlier: 4.829A pdb=" N LYS M 240 " --> pdb=" O GLU M 236 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.638A pdb=" N GLU m 24 " --> pdb=" O VAL m 20 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA m 29 " --> pdb=" O TYR m 25 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 3.562A pdb=" N ILE m 90 " --> pdb=" O SER m 86 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER m 96 " --> pdb=" O ARG m 92 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 125 removed outlier: 3.840A pdb=" N ASP m 113 " --> pdb=" O LYS m 109 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 180 removed outlier: 3.672A pdb=" N ALA m 172 " --> pdb=" O ALA m 168 " (cutoff:3.500A) removed outlier: 5.044A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 186 through 201 removed outlier: 5.400A pdb=" N VAL m 190 " --> pdb=" O CYS m 186 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE m 196 " --> pdb=" O GLU m 192 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ILE m 197 " --> pdb=" O VAL m 193 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE m 199 " --> pdb=" O LYS m 195 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 6.043A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 202 through 207 removed outlier: 3.781A pdb=" N ASP m 206 " --> pdb=" O ASP m 202 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N LYS m 207 " --> pdb=" O GLU m 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 202 through 207' Processing helix chain 'm' and resid 228 through 240 removed outlier: 4.832A pdb=" N LYS m 240 " --> pdb=" O GLU m 236 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 removed outlier: 3.528A pdb=" N ASP N 57 " --> pdb=" O GLN N 53 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA N 58 " --> pdb=" O ALA N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 91 Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.635A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR N 143 " --> pdb=" O VAL N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 removed outlier: 3.507A pdb=" N ALA N 159 " --> pdb=" O PHE N 155 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU N 162 " --> pdb=" O ASN N 158 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA N 163 " --> pdb=" O ALA N 159 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 71 removed outlier: 3.526A pdb=" N ASP n 57 " --> pdb=" O GLN n 53 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA n 58 " --> pdb=" O ALA n 54 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 91 Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.633A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR n 143 " --> pdb=" O VAL n 139 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 removed outlier: 3.507A pdb=" N ALA n 159 " --> pdb=" O PHE n 155 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU n 162 " --> pdb=" O ASN n 158 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA n 163 " --> pdb=" O ALA n 159 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 71 removed outlier: 3.536A pdb=" N ASP O 53 " --> pdb=" O ALA O 49 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU O 58 " --> pdb=" O MET O 54 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER O 60 " --> pdb=" O THR O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.644A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.532A pdb=" N ALA O 136 " --> pdb=" O LEU O 132 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N VAL O 137 " --> pdb=" O ALA O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.616A pdb=" N ASN O 165 " --> pdb=" O ALA O 161 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP O 166 " --> pdb=" O GLY O 162 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 removed outlier: 3.538A pdb=" N ASP o 53 " --> pdb=" O ALA o 49 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU o 58 " --> pdb=" O MET o 54 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER o 60 " --> pdb=" O THR o 56 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.643A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.534A pdb=" N ALA o 136 " --> pdb=" O LEU o 132 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N VAL o 137 " --> pdb=" O ALA o 133 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.616A pdb=" N ASN o 165 " --> pdb=" O ALA o 161 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASP o 166 " --> pdb=" O GLY o 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 4.140A pdb=" N TYR P 6 " --> pdb=" O SER P 2 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.884A 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: 3.688A pdb=" N GLN P 61 " --> pdb=" O ALA P 57 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LYS P 68 " --> pdb=" O ALA P 64 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.548A pdb=" N MET P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER P 89 " --> pdb=" O TYR P 85 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 3.597A pdb=" N MET P 146 " --> pdb=" O CYS P 142 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.511A pdb=" N ASN P 173 " --> pdb=" O GLN P 169 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA P 174 " --> pdb=" O ALA P 170 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 4.140A pdb=" N TYR p 6 " --> pdb=" O SER p 2 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 2 through 8' Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.687A pdb=" N GLN p 61 " --> pdb=" O ALA p 57 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LYS p 68 " --> pdb=" O ALA p 64 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.549A pdb=" N MET p 88 " --> pdb=" O PRO p 84 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER p 89 " --> pdb=" O TYR p 85 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 3.598A pdb=" N MET p 146 " --> pdb=" O CYS p 142 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.510A pdb=" N ASN p 173 " --> pdb=" O GLN p 169 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA p 174 " --> pdb=" O ALA p 170 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 72 removed outlier: 4.362A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASN Q 63 " --> pdb=" O TYR Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.699A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASN Q 87 " --> pdb=" O PHE Q 83 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.490A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.626A pdb=" N GLU Q 158 " --> pdb=" O GLU Q 154 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS Q 169 " --> pdb=" O GLU Q 165 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 50 through 72 removed outlier: 4.362A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ASN q 63 " --> pdb=" O TYR q 59 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 3.701A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN q 87 " --> pdb=" O PHE q 83 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.493A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.628A pdb=" N GLU q 158 " --> pdb=" O GLU q 154 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS q 169 " --> pdb=" O GLU q 165 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.503A pdb=" N TRP R 55 " --> pdb=" O ASP R 51 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.816A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.512A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG R 141 " --> pdb=" O GLY R 137 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLY R 142 " --> pdb=" O VAL R 138 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 removed outlier: 3.716A pdb=" N ARG R 166 " --> pdb=" O GLN R 162 " (cutoff:3.500A) Processing helix chain 'R' and resid 191 through 201 removed outlier: 3.969A pdb=" N GLU R 197 " --> pdb=" O ALA R 193 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLY R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.504A pdb=" N TRP r 55 " --> pdb=" O ASP r 51 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.816A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.512A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG r 141 " --> pdb=" O GLY r 137 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLY r 142 " --> pdb=" O VAL r 138 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 removed outlier: 3.717A pdb=" N ARG r 166 " --> pdb=" O GLN r 162 " (cutoff:3.500A) Processing helix chain 'r' and resid 191 through 201 removed outlier: 3.968A pdb=" N GLU r 197 " --> pdb=" O ALA r 193 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLY r 201 " --> pdb=" O GLU r 197 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.582A pdb=" N LYS S 66 " --> pdb=" O LEU S 62 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.867A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 Proline residue: S 147 - end of helix removed outlier: 3.614A pdb=" N ASN S 151 " --> pdb=" O PRO S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.620A pdb=" N ARG S 173 " --> pdb=" O ASP S 169 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU S 184 " --> pdb=" O ILE S 180 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.533A pdb=" N LYS s 66 " --> pdb=" O LEU s 62 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA s 70 " --> pdb=" O LYS s 66 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER s 78 " --> pdb=" O MET s 74 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.504A pdb=" N SER s 93 " --> pdb=" O ALA s 89 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 Proline residue: s 147 - end of helix removed outlier: 3.607A pdb=" N ASN s 151 " --> pdb=" O PRO s 147 " (cutoff:3.500A) Processing helix chain 's' and resid 167 through 186 removed outlier: 3.686A pdb=" N ARG s 173 " --> pdb=" O ASP s 169 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER s 181 " --> pdb=" O ASP s 177 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.536A pdb=" N VAL T 71 " --> pdb=" O LEU T 67 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLU T 74 " --> pdb=" O MET T 70 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU T 76 " --> pdb=" O ILE T 72 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.723A pdb=" N ARG T 99 " --> pdb=" O ALA T 95 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 157 removed outlier: 4.334A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.864A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LYS T 156 " --> pdb=" O GLU T 152 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 180 removed outlier: 3.509A pdb=" N GLU T 170 " --> pdb=" O ARG T 166 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N CYS T 172 " --> pdb=" O LEU T 168 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP T 180 " --> pdb=" O LEU T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.796A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.524A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 209 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 3.537A pdb=" N VAL t 71 " --> pdb=" O LEU t 67 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLU t 74 " --> pdb=" O MET t 70 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU t 76 " --> pdb=" O ILE t 72 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.724A pdb=" N ARG t 99 " --> pdb=" O ALA t 95 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 157 removed outlier: 4.335A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.867A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LYS t 156 " --> pdb=" O GLU t 152 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 removed outlier: 3.510A pdb=" N GLU t 170 " --> pdb=" O ARG t 166 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N CYS t 172 " --> pdb=" O LEU t 168 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASP t 180 " --> pdb=" O LEU t 176 " (cutoff:3.500A) Processing helix chain 't' and resid 209 through 215 removed outlier: 4.797A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.523A 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 'h' and resid 19 through 33 removed outlier: 3.707A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 101 removed outlier: 3.724A pdb=" N TYR h 83 " --> pdb=" O MET h 79 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.583A pdb=" N SER h 116 " --> pdb=" O GLN h 112 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN h 123 " --> pdb=" O GLN h 119 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER h 124 " --> pdb=" O GLU h 120 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 removed outlier: 3.787A pdb=" N THR h 172 " --> pdb=" O VAL h 168 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.529A pdb=" N HIS h 189 " --> pdb=" O GLU h 185 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLU h 197 " --> pdb=" O LEU h 193 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 222 through 233 removed outlier: 4.783A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'U' and resid 789 through 792 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'W' and resid 404 through 408 removed outlier: 3.579A pdb=" N ASN W 414 " --> pdb=" O LYS W 405 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP W 407 " --> pdb=" O ILE W 412 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N ILE W 412 " --> pdb=" O ASP W 407 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'Y' and resid 345 through 349 removed outlier: 4.021A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'Z' and resid 92 through 96 removed outlier: 3.509A pdb=" N VAL Z 38 " --> pdb=" O PHE Z 54 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N PHE Z 54 " --> pdb=" O VAL Z 38 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLU Z 161 " --> pdb=" O VAL Z 9 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'Z' and resid 120 through 125 removed outlier: 4.284A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASP Z 125 " --> pdb=" O PRO Z 134 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'a' and resid 321 through 325 removed outlier: 6.651A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'b' and resid 6 through 10 removed outlier: 4.469A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'b' and resid 107 through 113 removed outlier: 3.726A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ILE b 109 " --> pdb=" O ASN b 137 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE b 140 " --> pdb=" O HIS b 169 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL b 173 " --> pdb=" O ASN b 142 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'c' and resid 65 through 69 removed outlier: 4.872A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N VAL c 67 " --> pdb=" O GLN c 30 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N GLU c 29 " --> pdb=" O SER c 202 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASN c 206 " --> pdb=" O VAL c 31 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'c' and resid 71 through 74 removed outlier: 3.535A pdb=" N PHE c 73 " --> pdb=" O LEU c 56 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N VAL c 53 " --> pdb=" O SER c 114 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'f' and resid 824 through 829 removed outlier: 5.313A pdb=" N ALA f 824 " --> pdb=" O PHE f 865 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLN f 826 " --> pdb=" O THR f 863 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'A' and resid 97 through 101 removed outlier: 5.590A pdb=" N MET A 138 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ARG A 139 " --> pdb=" O LEU A 153 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE A 151 " --> pdb=" O GLY A 141 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 111 through 114 removed outlier: 3.848A pdb=" N PHE A 121 " --> pdb=" O ILE A 113 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 210 through 215 removed outlier: 3.520A pdb=" N CYS A 270 " --> pdb=" O ASN A 314 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS A 316 " --> pdb=" O CYS A 270 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA A 320 " --> pdb=" O PHE A 274 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP A 275 " --> pdb=" O VAL A 240 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'B' and resid 108 through 112 No H-bonds generated for sheet with id= 15 Processing sheet with id= 16, first strand: chain 'B' and resid 119 through 125 removed outlier: 5.141A pdb=" N ASN B 119 " --> pdb=" O ILE B 135 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N THR B 125 " --> pdb=" O SER B 129 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N SER B 129 " --> pdb=" O THR B 125 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 245 through 250 removed outlier: 4.019A pdb=" N LEU B 248 " --> pdb=" O ILE B 281 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N PHE B 283 " --> pdb=" O LEU B 248 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N LYS B 220 " --> pdb=" O VAL B 325 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N VAL B 327 " --> pdb=" O LYS B 220 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N THR B 331 " --> pdb=" O LEU B 224 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR B 225 " --> pdb=" O ILE B 351 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'C' and resid 71 through 76 removed outlier: 3.738A pdb=" N VAL C 76 " --> pdb=" O CYS C 112 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG C 113 " --> pdb=" O LEU C 127 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'C' and resid 84 through 88 removed outlier: 3.543A pdb=" N VAL C 97 " --> pdb=" O VAL C 85 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'C' and resid 185 through 188 removed outlier: 4.216A pdb=" N ARG C 313 " --> pdb=" O GLY C 185 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'C' and resid 243 through 250 removed outlier: 3.663A pdb=" N SER C 244 " --> pdb=" O ASN C 288 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS C 290 " --> pdb=" O SER C 244 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE C 292 " --> pdb=" O ILE C 246 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 87 through 92 No H-bonds generated for sheet with id= 22 Processing sheet with id= 23, first strand: chain 'D' and resid 99 through 104 removed outlier: 6.874A pdb=" N ASN D 99 " --> pdb=" O ILE D 115 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N TYR D 111 " --> pdb=" O VAL D 103 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'D' and resid 200 through 206 removed outlier: 5.855A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N VAL D 307 " --> pdb=" O ARG D 200 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET D 309 " --> pdb=" O VAL D 202 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N THR D 311 " --> pdb=" O MET D 204 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N ALA D 260 " --> pdb=" O ASN D 304 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LYS D 306 " --> pdb=" O ALA D 260 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ALA D 310 " --> pdb=" O ILE D 264 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 55 through 59 Processing sheet with id= 26, first strand: chain 'E' and resid 194 through 198 removed outlier: 3.733A pdb=" N MET E 277 " --> pdb=" O CYS E 170 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU E 172 " --> pdb=" O MET E 277 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N THR E 279 " --> pdb=" O LEU E 172 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU E 171 " --> pdb=" O ARG E 297 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 95 through 98 Processing sheet with id= 28, first strand: chain 'F' and resid 247 through 252 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 247 through 252 current: chain 'F' and resid 281 through 286 removed outlier: 4.087A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA F 331 " --> pdb=" O ILE F 285 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N LYS F 221 " --> pdb=" O VAL F 326 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N VAL F 328 " --> pdb=" O LYS F 221 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'u' and resid 1 through 6 removed outlier: 3.577A pdb=" N ILE u 13 " --> pdb=" O VAL u 5 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.066A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N CYS G 137 " --> pdb=" O THR G 81 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.161A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.065A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N CYS g 137 " --> pdb=" O THR g 81 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.163A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.477A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLY H 73 " --> pdb=" O CYS H 137 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.522A pdb=" N GLU H 49 " --> pdb=" O PRO H 34 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLU H 209 " --> pdb=" O THR H 48 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ASN H 207 " --> pdb=" O LYS H 50 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 33 through 38 removed outlier: 4.591A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE I 37 " --> pdb=" O LEU I 44 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.564A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N LEU I 147 " --> pdb=" O GLY I 158 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N GLY I 158 " --> pdb=" O LEU I 147 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N GLN I 149 " --> pdb=" O TYR I 156 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N TYR I 156 " --> pdb=" O GLN I 149 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N ASP I 151 " --> pdb=" O GLY I 154 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'i' and resid 33 through 38 removed outlier: 4.592A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ILE i 37 " --> pdb=" O LEU i 44 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.565A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 7.487A pdb=" N LEU i 147 " --> pdb=" O GLY i 158 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N GLY i 158 " --> pdb=" O LEU i 147 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N GLN i 149 " --> pdb=" O TYR i 156 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N TYR i 156 " --> pdb=" O GLN i 149 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N ASP i 151 " --> pdb=" O GLY i 154 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.579A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER J 130 " --> pdb=" O ALA J 74 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA J 131 " --> pdb=" O THR J 147 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ASP J 148 " --> pdb=" O THR J 152 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N THR J 152 " --> pdb=" O ASP J 148 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'J' and resid 158 through 162 removed outlier: 4.349A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL J 33 " --> pdb=" O GLY J 44 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'j' and resid 62 through 65 removed outlier: 3.516A pdb=" N CYS j 63 " --> pdb=" O MET j 71 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N SER j 130 " --> pdb=" O ALA j 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ALA j 131 " --> pdb=" O THR j 147 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP j 148 " --> pdb=" O THR j 152 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N THR j 152 " --> pdb=" O ASP j 148 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.903A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU j 43 " --> pdb=" O ALA j 209 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 67 through 70 removed outlier: 6.702A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'K' and resid 167 through 171 removed outlier: 5.034A pdb=" N LEU K 217 " --> pdb=" O PHE K 229 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'k' and resid 67 through 70 removed outlier: 6.701A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'k' and resid 167 through 171 removed outlier: 5.033A pdb=" N LEU k 217 " --> pdb=" O PHE k 229 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 63 through 66 removed outlier: 6.558A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N CYS L 148 " --> pdb=" O ASN L 152 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ASN L 152 " --> pdb=" O CYS L 148 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'L' and resid 158 through 162 removed outlier: 4.775A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'l' and resid 63 through 66 removed outlier: 6.557A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N CYS l 148 " --> pdb=" O ASN l 152 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ASN l 152 " --> pdb=" O CYS l 148 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'l' and resid 158 through 162 removed outlier: 4.775A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.782A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'M' and resid 161 through 166 removed outlier: 6.974A pdb=" N TRP M 161 " --> pdb=" O ARG M 40 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG M 40 " --> pdb=" O TRP M 161 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU M 50 " --> pdb=" O THR M 35 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'm' and resid 66 through 69 removed outlier: 3.783A pdb=" N MET m 75 " --> pdb=" O PHE m 67 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'm' and resid 161 through 166 removed outlier: 6.973A pdb=" N TRP m 161 " --> pdb=" O ARG m 40 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG m 40 " --> pdb=" O TRP m 161 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU m 50 " --> pdb=" O THR m 35 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.754A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.704A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.753A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.702A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.445A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.436A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.445A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.434A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.548A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.469A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.549A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.469A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.723A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.895A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N VAL Q 180 " --> pdb=" O LEU Q 191 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.724A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.679A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'q' and resid 129 through 132 removed outlier: 3.895A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N VAL q 180 " --> pdb=" O LEU q 191 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 34 through 37 removed outlier: 3.544A pdb=" N ILE R 37 " --> pdb=" O LEU R 41 " (cutoff:3.500A) removed outlier: 6.393A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.610A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLY R 183 " --> pdb=" O ARG R 180 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'r' and resid 34 through 37 removed outlier: 3.541A pdb=" N ILE r 37 " --> pdb=" O LEU r 41 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.607A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 49 through 56 removed outlier: 6.797A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'S' and resid 135 through 139 removed outlier: 6.061A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLY S 202 " --> pdb=" O THR S 199 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 's' and resid 49 through 56 removed outlier: 6.880A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 's' and resid 135 through 139 removed outlier: 5.946A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLY s 202 " --> pdb=" O THR s 199 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 42 through 45 removed outlier: 3.503A pdb=" N VAL T 45 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR T 109 " --> pdb=" O SER T 54 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR T 132 " --> pdb=" O TYR T 124 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N VAL T 130 " --> pdb=" O ASP T 126 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.475A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.091A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 't' and resid 42 through 45 removed outlier: 3.502A pdb=" N VAL t 45 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR t 109 " --> pdb=" O SER t 54 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR t 132 " --> pdb=" O TYR t 124 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N VAL t 130 " --> pdb=" O ASP t 126 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 't' and resid 136 through 139 removed outlier: 4.475A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.476A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLY h 73 " --> pdb=" O CYS h 137 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER h 133 " --> pdb=" O SER h 77 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LEU h 134 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.523A pdb=" N GLU h 49 " --> pdb=" O PRO h 34 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU h 209 " --> pdb=" O THR h 48 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASN h 207 " --> pdb=" O LYS h 50 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) 4601 hydrogen bonds defined for protein. 13728 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: 50.40 Time building geometry restraints manager: 35.24 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 34302 1.36 - 1.51: 28616 1.51 - 1.65: 38665 1.65 - 1.80: 584 1.80 - 1.94: 294 Bond restraints: 102461 Sorted by residual: bond pdb=" C8 AGS D 501 " pdb=" N7 AGS D 501 " ideal model delta sigma weight residual 1.311 1.351 -0.040 1.00e-02 1.00e+04 1.60e+01 bond pdb=" C8 AGS E 401 " pdb=" N7 AGS E 401 " ideal model delta sigma weight residual 1.311 1.350 -0.039 1.00e-02 1.00e+04 1.56e+01 bond pdb=" C4 AGS D 501 " pdb=" N9 AGS D 501 " ideal model delta sigma weight residual 1.374 1.335 0.039 1.00e-02 1.00e+04 1.55e+01 bond pdb=" O3G AGS B 501 " pdb=" PG AGS B 501 " ideal model delta sigma weight residual 1.558 1.480 0.078 2.00e-02 2.50e+03 1.54e+01 bond pdb=" O3G AGS E 401 " pdb=" PG AGS E 401 " ideal model delta sigma weight residual 1.558 1.480 0.078 2.00e-02 2.50e+03 1.54e+01 ... (remaining 102456 not shown) Histogram of bond angle deviations from ideal: 97.38 - 105.30: 1882 105.30 - 113.21: 56132 113.21 - 121.13: 52849 121.13 - 129.04: 27540 129.04 - 136.96: 524 Bond angle restraints: 138927 Sorted by residual: angle pdb=" C5 AGS B 501 " pdb=" N7 AGS B 501 " pdb=" C8 AGS B 501 " ideal model delta sigma weight residual 103.67 108.11 -4.44 4.26e-01 5.51e+00 1.09e+02 angle pdb=" C5 AGS D 501 " pdb=" C4 AGS D 501 " pdb=" N3 AGS D 501 " ideal model delta sigma weight residual 126.80 119.24 7.56 7.41e-01 1.82e+00 1.04e+02 angle pdb=" C5 AGS A 501 " pdb=" N7 AGS A 501 " pdb=" C8 AGS A 501 " ideal model delta sigma weight residual 103.67 107.94 -4.27 4.26e-01 5.51e+00 1.00e+02 angle pdb=" C5 AGS E 401 " pdb=" C4 AGS E 401 " pdb=" N3 AGS E 401 " ideal model delta sigma weight residual 126.80 119.66 7.14 7.41e-01 1.82e+00 9.30e+01 angle pdb=" C5 AGS A 501 " pdb=" C4 AGS A 501 " pdb=" N3 AGS A 501 " ideal model delta sigma weight residual 126.80 119.66 7.14 7.41e-01 1.82e+00 9.28e+01 ... (remaining 138922 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.86: 61211 34.86 - 69.72: 722 69.72 - 104.58: 76 104.58 - 139.44: 5 139.44 - 174.30: 4 Dihedral angle restraints: 62018 sinusoidal: 23122 harmonic: 38896 Sorted by residual: dihedral pdb=" O1B ADP C 501 " pdb=" O3A ADP C 501 " pdb=" PB ADP C 501 " pdb=" PA ADP C 501 " ideal model delta sinusoidal sigma weight residual -60.00 114.29 -174.30 1 2.00e+01 2.50e-03 4.79e+01 dihedral pdb=" C5' ADP C 501 " pdb=" O5' ADP C 501 " pdb=" PA ADP C 501 " pdb=" O2A ADP C 501 " ideal model delta sinusoidal sigma weight residual -60.00 104.30 -164.30 1 2.00e+01 2.50e-03 4.71e+01 dihedral pdb=" O2A ADP F 501 " pdb=" O3A ADP F 501 " pdb=" PA ADP F 501 " pdb=" PB ADP F 501 " ideal model delta sinusoidal sigma weight residual -60.00 85.79 -145.79 1 2.00e+01 2.50e-03 4.38e+01 ... (remaining 62015 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.114: 15258 0.114 - 0.229: 691 0.229 - 0.343: 24 0.343 - 0.457: 1 0.457 - 0.572: 1 Chirality restraints: 15975 Sorted by residual: chirality pdb=" CB ILE c 157 " pdb=" CA ILE c 157 " pdb=" CG1 ILE c 157 " pdb=" CG2 ILE c 157 " both_signs ideal model delta sigma weight residual False 2.64 2.07 0.57 2.00e-01 2.50e+01 8.17e+00 chirality pdb=" CB ILE Y 65 " pdb=" CA ILE Y 65 " pdb=" CG1 ILE Y 65 " pdb=" CG2 ILE Y 65 " both_signs ideal model delta sigma weight residual False 2.64 2.27 0.37 2.00e-01 2.50e+01 3.51e+00 chirality pdb=" CA ASN T 46 " pdb=" N ASN T 46 " pdb=" C ASN T 46 " pdb=" CB ASN T 46 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.53e+00 ... (remaining 15972 not shown) Planarity restraints: 18082 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLN B 92 " 0.021 2.00e-02 2.50e+03 4.18e-02 1.75e+01 pdb=" C GLN B 92 " -0.072 2.00e-02 2.50e+03 pdb=" O GLN B 92 " 0.028 2.00e-02 2.50e+03 pdb=" N GLU B 93 " 0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THR V 157 " -0.067 5.00e-02 4.00e+02 1.03e-01 1.68e+01 pdb=" N PRO V 158 " 0.177 5.00e-02 4.00e+02 pdb=" CA PRO V 158 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO V 158 " -0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL U 683 " 0.019 2.00e-02 2.50e+03 3.70e-02 1.37e+01 pdb=" C VAL U 683 " -0.064 2.00e-02 2.50e+03 pdb=" O VAL U 683 " 0.024 2.00e-02 2.50e+03 pdb=" N ARG U 684 " 0.021 2.00e-02 2.50e+03 ... (remaining 18079 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 1720 2.66 - 3.22: 95662 3.22 - 3.78: 151868 3.78 - 4.34: 204517 4.34 - 4.90: 323398 Nonbonded interactions: 777165 Sorted by model distance: nonbonded pdb=" OD2 ASP c 126 " pdb="ZN ZN c 401 " model vdw 2.102 2.230 nonbonded pdb=" OG1 THR E 181 " pdb="MG MG E 402 " model vdw 2.110 2.170 nonbonded pdb=" OE2 GLU c 52 " pdb="ZN ZN c 401 " model vdw 2.127 2.230 nonbonded pdb=" OG SER E 131 " pdb=" OG SER E 133 " model vdw 2.209 2.440 nonbonded pdb=" N GLN D 91 " pdb=" O GLY D 104 " model vdw 2.211 2.520 ... (remaining 777160 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' and (resid 5 through 23 or (resid 24 and (name N or name CA or name C \ or name O or name CB )) or resid 25 through 136 or (resid 137 and (name N or na \ me CA or name C or name O or name CB )) or resid 138 through 140 or (resid 141 a \ nd (name N or name CA or name C or name O or name CB )) or resid 142 through 244 \ )) selection = chain 'g' } ncs_group { reference = (chain 'H' and (resid 3 through 125 or resid 128 through 234)) selection = (chain 'h' and ((resid 3 and (name N or name CA or name C or name O or name CB ) \ ) or resid 4 through 184 or (resid 185 and (name N or name CA or name C or name \ O or name CB )) or resid 186 through 227 or (resid 228 and (name N or name CA or \ name C or name O or name CB )) or resid 229 through 234)) } ncs_group { reference = chain 'I' selection = (chain 'i' and (resid 2 through 81 or (resid 82 through 83 and (name N or name C \ A or name C or name O or name CB )) or resid 84 through 115 or (resid 116 and (n \ ame N or name CA or name C or name O or name CB )) or resid 117 through 251)) } ncs_group { reference = (chain 'J' and (resid 2 through 30 or (resid 31 through 32 and (name N or name C \ A or name C or name O or name CB )) or resid 33 through 52 or (resid 53 and (nam \ e N or name CA or name C or name O or name CB )) or resid 54 through 147 or (res \ id 148 and (name N or name CA or name C or name O or name CB )) or resid 149 thr \ ough 168 or (resid 169 through 170 and (name N or name CA or name C or name O or \ name CB )) or resid 171 through 240)) selection = (chain 'j' and (resid 2 through 4 or (resid 5 through 6 and (name N or name CA o \ r name C or name O or name CB )) or resid 7 through 23 or (resid 24 through 25 a \ nd (name N or name CA or name C or name O or name CB )) or resid 26 through 96 o \ r (resid 97 and (name N or name CA or name C or name O or name CB )) or resid 98 \ through 210 or (resid 211 through 213 and (name N or name CA or name C or name \ O or name CB )) or resid 214 through 240)) } ncs_group { reference = chain 'K' selection = (chain 'k' and (resid 8 through 17 or (resid 18 and (name N or name CA or name C \ or name O or name CB )) or resid 19 or (resid 20 through 21 and (name N or name \ CA or name C or name O or name CB )) or resid 22 through 241)) } ncs_group { reference = (chain 'L' and (resid 4 through 21 or (resid 22 and (name N or name CA or name C \ or name O or name CB )) or resid 23 through 163 or (resid 164 and (name N or na \ me CA or name C or name O or name CB )) or resid 165 through 241)) selection = (chain 'l' and (resid 4 through 50 or (resid 51 through 52 and (name N or name C \ A or name C or name O or name CB )) or resid 53 through 76 or (resid 77 and (nam \ e N or name CA or name C or name O or name CB )) or resid 78 through 241)) } ncs_group { reference = (chain 'M' and (resid 5 through 36 or (resid 37 and (name N or name CA or name C \ or name O or name CB )) or resid 38 through 50 or (resid 51 and (name N or name \ CA or name C or name O or name CB )) or resid 52 through 82 or (resid 83 throug \ h 84 and (name N or name CA or name C or name O or name CB )) or resid 85 throug \ h 128 or (resid 129 and (name N or name CA or name C or name O or name CB )) or \ resid 130 through 162 or (resid 163 through 164 and (name N or name CA or name C \ or name O or name CB )) or resid 165 through 244)) selection = chain 'm' } ncs_group { reference = chain 'N' selection = chain 'n' } ncs_group { reference = (chain 'O' and (resid 1 through 23 or (resid 24 and (name N or name CA or name C \ or name O or name CB )) or resid 25 through 202 or (resid 203 and (name N or na \ me CA or name C or name O or name CB )) or resid 204 through 220)) selection = (chain 'o' and (resid 1 through 208 or (resid 209 through 210 and (name N or nam \ e CA or name C or name O or name CB )) or resid 211 through 220)) } ncs_group { reference = (chain 'P' and (resid 2 through 172 or (resid 173 through 174 and (name N or nam \ e CA or name C or name O or name CB )) or resid 175 through 204 or (resid 205 an \ d (name N or name CA or name C or name O or name CB )))) selection = (chain 'p' and (resid 2 through 64 or (resid 65 and (name N or name CA or name C \ or name O or name CB )) or resid 66 through 205)) } ncs_group { reference = (chain 'Q' and (resid 1 or (resid 2 and (name N or name CA or name C or name O o \ r name CB )) or resid 3 through 26 or (resid 27 and (name N or name CA or name C \ or name O or name CB )) or resid 28 through 81 or (resid 82 and (name N or name \ CA or name C or name O or name CB )) or resid 83 through 85 or (resid 86 and (n \ ame N or name CA or name C or name O or name CB )) or resid 87 through 199)) selection = (chain 'q' and (resid 1 through 18 or (resid 19 and (name N or name CA or name C \ or name O or name CB )) or resid 20 through 138 or (resid 139 and (name N or na \ me CA or name C or name O or name CB )) or resid 140 through 199)) } ncs_group { reference = (chain 'R' and (resid 1 through 28 or (resid 29 and (name N or name CA or name C \ or name O or name CB )) or resid 30 through 201)) selection = chain 'r' } ncs_group { reference = (chain 'S' and ((resid 1 and (name N or name CA or name C or name O or name CB ) \ ) or resid 2 through 149 or (resid 150 and (name N or name CA or name C or name \ O or name CB )) or resid 151 through 213)) selection = (chain 's' and (resid 1 through 165 or (resid 166 and (name N or name CA or name \ C or name O or name CB )) or resid 167 through 190 or (resid 191 through 192 an \ d (name N or name CA or name C or name O or name CB )) or resid 193 through 213) \ ) } ncs_group { reference = chain 'T' selection = (chain 't' and (resid 1 through 196 or (resid 197 and (name N or name CA or name \ C or name O or name CB )) or resid 198 through 215)) } 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: 0.010 Normalize map: mean=0, sd=1: 4.880 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 20.240 Check model and map are aligned: 1.140 Set scattering table: 0.740 Process input model: 273.450 Find NCS groups from input model: 6.480 Set up NCS constraints: 0.790 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:2.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 310.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7329 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.119 102461 Z= 0.398 Angle : 0.946 13.000 138927 Z= 0.539 Chirality : 0.055 0.572 15975 Planarity : 0.006 0.103 18082 Dihedral : 12.078 174.296 36964 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.27 % Allowed : 10.01 % Favored : 89.72 % Rotamer: Outliers : 0.15 % Allowed : 7.64 % Favored : 92.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % 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: -5.16 (0.05), residues: 13272 helix: -3.87 (0.04), residues: 5631 sheet: -1.78 (0.11), residues: 1839 loop : -3.40 (0.07), residues: 5802 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.004 TRP M 215 HIS 0.018 0.002 HIS W 246 PHE 0.039 0.003 PHE d 225 TYR 0.029 0.003 TYR Y 143 ARG 0.014 0.001 ARG R 158 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3537 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 3522 time to evaluate : 9.108 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: U 583 MET cc_start: 0.4284 (mmm) cc_final: 0.3644 (mmt) REVERT: U 885 MET cc_start: 0.2530 (mmm) cc_final: 0.1903 (ttt) REVERT: U 894 MET cc_start: 0.4138 (ptp) cc_final: 0.3815 (pmm) REVERT: V 100 MET cc_start: 0.4598 (ttm) cc_final: 0.4348 (mmm) REVERT: V 145 LEU cc_start: 0.5768 (pp) cc_final: 0.5548 (pp) REVERT: V 276 PHE cc_start: 0.7258 (p90) cc_final: 0.6854 (p90) REVERT: V 282 ASN cc_start: 0.5704 (t0) cc_final: 0.5487 (t0) REVERT: V 311 ASN cc_start: 0.5436 (t0) cc_final: 0.4872 (t0) REVERT: W 53 GLN cc_start: 0.8341 (tt0) cc_final: 0.8045 (tm-30) REVERT: W 205 ILE cc_start: 0.9493 (pt) cc_final: 0.9204 (tp) REVERT: W 228 ASN cc_start: 0.9288 (m-40) cc_final: 0.8999 (p0) REVERT: W 438 LEU cc_start: 0.9573 (tp) cc_final: 0.9224 (tp) REVERT: X 100 GLU cc_start: 0.5326 (tp30) cc_final: 0.4512 (pm20) REVERT: X 261 LEU cc_start: 0.9189 (tp) cc_final: 0.8446 (tp) REVERT: X 326 LEU cc_start: 0.9055 (tt) cc_final: 0.8688 (pp) REVERT: X 398 GLU cc_start: 0.7419 (pp20) cc_final: 0.6963 (tm-30) REVERT: Y 55 GLU cc_start: 0.6891 (mp0) cc_final: 0.6428 (pp20) REVERT: Y 129 ASP cc_start: 0.7779 (m-30) cc_final: 0.7524 (t0) REVERT: Y 142 PHE cc_start: 0.8029 (m-10) cc_final: 0.7739 (m-80) REVERT: Y 173 ASP cc_start: 0.7681 (m-30) cc_final: 0.7466 (m-30) REVERT: Y 184 GLN cc_start: 0.9124 (mp10) cc_final: 0.8836 (mp10) REVERT: Y 361 SER cc_start: 0.7330 (m) cc_final: 0.7016 (t) REVERT: Y 385 ARG cc_start: 0.8111 (mmt-90) cc_final: 0.7473 (mtm180) REVERT: Z 39 LEU cc_start: 0.9097 (tp) cc_final: 0.8839 (mt) REVERT: Z 46 LYS cc_start: 0.9083 (mmpt) cc_final: 0.8587 (tmtt) REVERT: Z 52 ASN cc_start: 0.7835 (t0) cc_final: 0.7358 (t0) REVERT: Z 138 TYR cc_start: 0.7472 (m-80) cc_final: 0.7184 (m-10) REVERT: Z 187 LEU cc_start: 0.8638 (pp) cc_final: 0.8245 (pp) REVERT: Z 201 LEU cc_start: 0.9112 (tt) cc_final: 0.8895 (mm) REVERT: a 87 MET cc_start: 0.6446 (mtp) cc_final: 0.5602 (ttp) REVERT: a 189 PRO cc_start: 0.9395 (Cg_exo) cc_final: 0.9101 (Cg_endo) REVERT: a 349 MET cc_start: 0.8620 (mtm) cc_final: 0.8064 (mmp) REVERT: b 1 MET cc_start: 0.4921 (mmt) cc_final: 0.4430 (mtt) REVERT: b 16 MET cc_start: 0.4904 (mmm) cc_final: 0.4671 (mmm) REVERT: b 146 GLU cc_start: 0.4404 (tt0) cc_final: 0.2887 (pm20) REVERT: c 32 TYR cc_start: 0.7950 (m-10) cc_final: 0.7508 (m-80) REVERT: c 61 PHE cc_start: 0.7626 (m-80) cc_final: 0.7281 (p90) REVERT: c 209 LYS cc_start: 0.5442 (mtmm) cc_final: 0.5196 (mttt) REVERT: c 216 MET cc_start: 0.9060 (ptm) cc_final: 0.8711 (ptm) REVERT: d 49 ILE cc_start: 0.6723 (tp) cc_final: 0.6516 (tt) REVERT: f 47 GLU cc_start: 0.0844 (mt-10) cc_final: 0.0503 (mt-10) REVERT: f 196 MET cc_start: -0.0749 (tmt) cc_final: -0.1328 (mmm) REVERT: f 267 ARG cc_start: 0.6849 (mtt180) cc_final: 0.6341 (ppt170) REVERT: f 825 MET cc_start: 0.6452 (ttm) cc_final: 0.5979 (ttt) REVERT: A 88 GLN cc_start: 0.9181 (tp-100) cc_final: 0.8312 (mm-40) REVERT: A 299 MET cc_start: 0.9031 (ttm) cc_final: 0.8781 (tpp) REVERT: B 102 LEU cc_start: 0.8889 (tp) cc_final: 0.8580 (mm) REVERT: B 214 MET cc_start: 0.8275 (tpt) cc_final: 0.8029 (tpt) REVERT: B 309 MET cc_start: 0.8767 (mtp) cc_final: 0.8235 (mtp) REVERT: B 334 ILE cc_start: 0.8185 (tp) cc_final: 0.7912 (tp) REVERT: B 419 PHE cc_start: 0.8588 (m-80) cc_final: 0.8083 (m-80) REVERT: C 80 MET cc_start: 0.8511 (pmm) cc_final: 0.8304 (pmm) REVERT: C 135 VAL cc_start: 0.9222 (t) cc_final: 0.8978 (t) REVERT: C 205 HIS cc_start: 0.8433 (t70) cc_final: 0.8193 (t-170) REVERT: C 288 ASN cc_start: 0.8658 (m-40) cc_final: 0.8138 (t0) REVERT: C 391 MET cc_start: 0.6316 (mpm) cc_final: 0.5974 (tpp) REVERT: D 111 TYR cc_start: 0.8479 (OUTLIER) cc_final: 0.8274 (m-80) REVERT: D 132 LEU cc_start: 0.9290 (mt) cc_final: 0.9071 (tp) REVERT: D 235 PHE cc_start: 0.8745 (m-10) cc_final: 0.8374 (m-80) REVERT: D 284 GLU cc_start: 0.8124 (mp0) cc_final: 0.7872 (mm-30) REVERT: D 376 ASN cc_start: 0.8861 (t0) cc_final: 0.8598 (t0) REVERT: D 379 CYS cc_start: 0.9044 (m) cc_final: 0.8545 (p) REVERT: D 399 PHE cc_start: 0.6520 (OUTLIER) cc_final: 0.5703 (t80) REVERT: E 220 ASN cc_start: 0.8863 (m-40) cc_final: 0.8649 (m-40) REVERT: E 264 MET cc_start: 0.8066 (mtt) cc_final: 0.7762 (tmm) REVERT: E 281 ARG cc_start: 0.7503 (ptm160) cc_final: 0.7078 (ptm160) REVERT: F 134 LEU cc_start: 0.9019 (mt) cc_final: 0.8722 (pp) REVERT: F 296 PHE cc_start: 0.9268 (p90) cc_final: 0.8982 (p90) REVERT: F 420 TYR cc_start: 0.9116 (m-80) cc_final: 0.8554 (m-80) REVERT: u 4 PHE cc_start: 0.7401 (m-80) cc_final: 0.7034 (m-80) REVERT: G 24 GLN cc_start: 0.8975 (mm-40) cc_final: 0.8180 (mm110) REVERT: G 54 LYS cc_start: 0.9117 (pttm) cc_final: 0.8100 (ptpp) REVERT: G 62 ASP cc_start: 0.8417 (t0) cc_final: 0.8082 (m-30) REVERT: G 89 SER cc_start: 0.9128 (t) cc_final: 0.8751 (p) REVERT: G 90 GLN cc_start: 0.8952 (tt0) cc_final: 0.8633 (tp40) REVERT: G 96 TYR cc_start: 0.8265 (t80) cc_final: 0.7942 (t80) REVERT: G 117 ARG cc_start: 0.8425 (mmm-85) cc_final: 0.8093 (tpp80) REVERT: G 139 ILE cc_start: 0.9130 (mt) cc_final: 0.8817 (mm) REVERT: G 172 GLN cc_start: 0.8995 (tt0) cc_final: 0.8115 (tt0) REVERT: G 179 LEU cc_start: 0.9517 (mt) cc_final: 0.9264 (mm) REVERT: G 216 GLU cc_start: 0.6926 (pt0) cc_final: 0.5713 (pt0) REVERT: G 227 PHE cc_start: 0.9194 (t80) cc_final: 0.8684 (t80) REVERT: H 6 TYR cc_start: 0.8223 (m-10) cc_final: 0.7878 (m-80) REVERT: H 7 SER cc_start: 0.9300 (m) cc_final: 0.8928 (p) REVERT: H 21 GLN cc_start: 0.8694 (mm-40) cc_final: 0.7868 (mm-40) REVERT: H 49 GLU cc_start: 0.8198 (tm-30) cc_final: 0.7726 (pp20) REVERT: H 56 LEU cc_start: 0.8985 (mt) cc_final: 0.8382 (mt) REVERT: H 58 ASP cc_start: 0.8533 (t0) cc_final: 0.8177 (t0) REVERT: H 68 ILE cc_start: 0.8657 (mm) cc_final: 0.8375 (mp) REVERT: H 74 LEU cc_start: 0.9368 (tt) cc_final: 0.8940 (tp) REVERT: H 82 ASP cc_start: 0.8225 (m-30) cc_final: 0.7799 (m-30) REVERT: H 83 TYR cc_start: 0.8571 (t80) cc_final: 0.7389 (t80) REVERT: H 114 VAL cc_start: 0.9544 (t) cc_final: 0.9003 (m) REVERT: H 166 ASN cc_start: 0.8512 (m110) cc_final: 0.7721 (m-40) REVERT: H 218 PHE cc_start: 0.8877 (t80) cc_final: 0.8509 (t80) REVERT: I 3 ARG cc_start: 0.8473 (ptt-90) cc_final: 0.8153 (ptp90) REVERT: I 11 ILE cc_start: 0.8889 (pt) cc_final: 0.8638 (mp) REVERT: I 57 ASP cc_start: 0.6326 (m-30) cc_final: 0.5654 (m-30) REVERT: I 86 LEU cc_start: 0.9528 (mt) cc_final: 0.9295 (mm) REVERT: I 91 ARG cc_start: 0.8600 (ttm170) cc_final: 0.7884 (mmm-85) REVERT: I 166 ASN cc_start: 0.7782 (p0) cc_final: 0.7574 (p0) REVERT: I 172 VAL cc_start: 0.9235 (t) cc_final: 0.8997 (m) REVERT: I 176 LYS cc_start: 0.8228 (pttm) cc_final: 0.7897 (ttpt) REVERT: I 212 GLU cc_start: 0.7394 (mm-30) cc_final: 0.6804 (mm-30) REVERT: I 216 LEU cc_start: 0.9115 (tt) cc_final: 0.8764 (mm) REVERT: J 16 LEU cc_start: 0.8963 (mt) cc_final: 0.8717 (mt) REVERT: J 67 ASP cc_start: 0.8804 (p0) cc_final: 0.8399 (p0) REVERT: J 113 SER cc_start: 0.9062 (p) cc_final: 0.8750 (p) REVERT: J 115 LYS cc_start: 0.9590 (ttmp) cc_final: 0.9373 (tttt) REVERT: J 122 ASN cc_start: 0.8775 (m-40) cc_final: 0.8491 (m-40) REVERT: J 132 LEU cc_start: 0.9373 (mp) cc_final: 0.8507 (mp) REVERT: K 13 ASN cc_start: 0.9140 (t0) cc_final: 0.8684 (t0) REVERT: K 67 ILE cc_start: 0.8940 (mp) cc_final: 0.8613 (mp) REVERT: K 93 ARG cc_start: 0.8106 (mtt180) cc_final: 0.7820 (mtp180) REVERT: K 103 TYR cc_start: 0.9486 (m-80) cc_final: 0.9263 (m-80) REVERT: K 226 PHE cc_start: 0.7841 (t80) cc_final: 0.7403 (t80) REVERT: L 4 ASN cc_start: 0.8399 (p0) cc_final: 0.7467 (t0) REVERT: L 9 ASP cc_start: 0.8676 (t70) cc_final: 0.7851 (m-30) REVERT: L 10 VAL cc_start: 0.8956 (t) cc_final: 0.8223 (t) REVERT: L 22 ILE cc_start: 0.9444 (mt) cc_final: 0.8999 (tp) REVERT: L 73 SER cc_start: 0.9019 (t) cc_final: 0.8507 (t) REVERT: L 205 LEU cc_start: 0.8994 (mt) cc_final: 0.8712 (mm) REVERT: M 21 PHE cc_start: 0.8591 (m-80) cc_final: 0.8011 (m-10) REVERT: M 52 LEU cc_start: 0.8400 (mp) cc_final: 0.8038 (tt) REVERT: M 68 ASN cc_start: 0.8781 (t0) cc_final: 0.8373 (t0) REVERT: M 77 VAL cc_start: 0.9561 (m) cc_final: 0.9086 (p) REVERT: M 80 LEU cc_start: 0.9043 (tp) cc_final: 0.8763 (tt) REVERT: M 87 LEU cc_start: 0.8988 (mt) cc_final: 0.8552 (mt) REVERT: M 90 ILE cc_start: 0.8977 (pp) cc_final: 0.8637 (tt) REVERT: M 150 MET cc_start: 0.7548 (tmm) cc_final: 0.7175 (tmm) REVERT: M 212 GLU cc_start: 0.8002 (tt0) cc_final: 0.7593 (tp30) REVERT: N 7 GLN cc_start: 0.8343 (pt0) cc_final: 0.7684 (pp30) REVERT: N 98 ILE cc_start: 0.9379 (mm) cc_final: 0.9048 (mm) REVERT: N 100 ILE cc_start: 0.9534 (mp) cc_final: 0.9171 (tt) REVERT: N 104 ASP cc_start: 0.8633 (t70) cc_final: 0.7914 (t70) REVERT: N 134 TYR cc_start: 0.8981 (m-80) cc_final: 0.8298 (m-10) REVERT: N 176 LEU cc_start: 0.9332 (mt) cc_final: 0.9076 (mt) REVERT: O 84 LYS cc_start: 0.8916 (pttp) cc_final: 0.7944 (ttmt) REVERT: O 99 VAL cc_start: 0.8981 (t) cc_final: 0.8688 (p) REVERT: O 119 THR cc_start: 0.9264 (p) cc_final: 0.8854 (p) REVERT: O 172 ASN cc_start: 0.8915 (m-40) cc_final: 0.8515 (m110) REVERT: O 175 LEU cc_start: 0.8675 (mt) cc_final: 0.8406 (mt) REVERT: P 31 GLN cc_start: 0.9020 (mt0) cc_final: 0.8221 (mm110) REVERT: P 73 LEU cc_start: 0.9654 (mt) cc_final: 0.9201 (pp) REVERT: P 94 LEU cc_start: 0.9485 (tt) cc_final: 0.9245 (tt) REVERT: P 120 PHE cc_start: 0.8354 (t80) cc_final: 0.8130 (t80) REVERT: P 125 ASP cc_start: 0.8504 (p0) cc_final: 0.7267 (p0) REVERT: P 126 LEU cc_start: 0.9503 (pp) cc_final: 0.9173 (mp) REVERT: P 129 CYS cc_start: 0.8481 (t) cc_final: 0.8250 (p) REVERT: P 136 PHE cc_start: 0.7296 (p90) cc_final: 0.7078 (p90) REVERT: P 142 CYS cc_start: 0.9002 (p) cc_final: 0.8406 (p) REVERT: P 149 MET cc_start: 0.6937 (mmp) cc_final: 0.6163 (mmp) REVERT: P 161 ASP cc_start: 0.8813 (m-30) cc_final: 0.8513 (p0) REVERT: P 171 MET cc_start: 0.8868 (mmm) cc_final: 0.8628 (mmt) REVERT: P 178 ASP cc_start: 0.8356 (t0) cc_final: 0.8058 (t0) REVERT: P 183 MET cc_start: 0.6653 (mmm) cc_final: 0.6099 (mmp) REVERT: Q 26 VAL cc_start: 0.9295 (m) cc_final: 0.8982 (p) REVERT: Q 28 MET cc_start: 0.8552 (mmm) cc_final: 0.7413 (mtt) REVERT: Q 54 VAL cc_start: 0.9385 (t) cc_final: 0.8922 (p) REVERT: Q 101 ASN cc_start: 0.8281 (m-40) cc_final: 0.7888 (m-40) REVERT: Q 119 ASP cc_start: 0.8906 (p0) cc_final: 0.8371 (p0) REVERT: Q 137 PHE cc_start: 0.8983 (m-80) cc_final: 0.8562 (m-80) REVERT: Q 174 ASN cc_start: 0.9229 (t0) cc_final: 0.8995 (t0) REVERT: Q 178 PHE cc_start: 0.9126 (m-80) cc_final: 0.8483 (m-80) REVERT: R 2 THR cc_start: 0.9364 (m) cc_final: 0.9133 (p) REVERT: R 38 ASN cc_start: 0.8671 (m-40) cc_final: 0.6956 (m-40) REVERT: R 41 LEU cc_start: 0.9594 (mt) cc_final: 0.9288 (mt) REVERT: R 51 ASP cc_start: 0.8767 (m-30) cc_final: 0.8455 (m-30) REVERT: R 52 CYS cc_start: 0.9167 (m) cc_final: 0.6865 (p) REVERT: R 57 ARG cc_start: 0.8552 (ttt90) cc_final: 0.8134 (ttt-90) REVERT: R 58 LEU cc_start: 0.9452 (tp) cc_final: 0.8811 (tt) REVERT: R 151 GLN cc_start: 0.8707 (mt0) cc_final: 0.8446 (mm-40) REVERT: R 169 TYR cc_start: 0.9136 (m-80) cc_final: 0.8760 (m-10) REVERT: S 29 LEU cc_start: 0.9547 (tp) cc_final: 0.9060 (mp) REVERT: S 54 CYS cc_start: 0.8452 (m) cc_final: 0.8250 (m) REVERT: S 66 LYS cc_start: 0.9549 (mtpt) cc_final: 0.9151 (mmtm) REVERT: S 77 HIS cc_start: 0.8325 (m170) cc_final: 0.7679 (m170) REVERT: S 88 ILE cc_start: 0.9549 (mt) cc_final: 0.9311 (mm) REVERT: S 92 LEU cc_start: 0.9625 (tp) cc_final: 0.9264 (tp) REVERT: S 96 LEU cc_start: 0.9627 (mt) cc_final: 0.9233 (tp) REVERT: S 97 TYR cc_start: 0.9002 (t80) cc_final: 0.8375 (t80) REVERT: S 108 ASN cc_start: 0.9115 (m-40) cc_final: 0.8169 (m-40) REVERT: S 145 LEU cc_start: 0.9401 (mt) cc_final: 0.8755 (mt) REVERT: T 25 ASP cc_start: 0.9069 (p0) cc_final: 0.8279 (p0) REVERT: T 59 ASP cc_start: 0.8950 (m-30) cc_final: 0.8665 (m-30) REVERT: T 61 GLN cc_start: 0.8578 (mt0) cc_final: 0.7585 (mm-40) REVERT: T 70 MET cc_start: 0.8929 (mtp) cc_final: 0.8300 (mmm) REVERT: T 72 ILE cc_start: 0.8933 (mt) cc_final: 0.8514 (pt) REVERT: T 110 MET cc_start: 0.8730 (mtm) cc_final: 0.7350 (ptp) REVERT: T 127 MET cc_start: 0.8727 (ttp) cc_final: 0.8458 (ppp) REVERT: T 141 TYR cc_start: 0.9227 (m-80) cc_final: 0.9016 (m-80) REVERT: T 169 VAL cc_start: 0.9409 (t) cc_final: 0.8884 (p) REVERT: g 57 PRO cc_start: 0.7850 (Cg_endo) cc_final: 0.7615 (Cg_exo) REVERT: g 80 MET cc_start: 0.7946 (mmm) cc_final: 0.7608 (mpp) REVERT: g 86 ASP cc_start: 0.8657 (m-30) cc_final: 0.8395 (m-30) REVERT: g 97 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8194 (mm-30) REVERT: g 102 LYS cc_start: 0.9581 (tptm) cc_final: 0.9121 (tppt) REVERT: g 108 GLU cc_start: 0.8456 (tp30) cc_final: 0.8228 (tp30) REVERT: g 115 CYS cc_start: 0.9182 (t) cc_final: 0.8860 (t) REVERT: g 116 LYS cc_start: 0.9319 (ttmt) cc_final: 0.8834 (mtpp) REVERT: g 125 TYR cc_start: 0.9065 (m-80) cc_final: 0.7996 (m-80) REVERT: g 151 VAL cc_start: 0.8621 (t) cc_final: 0.8153 (p) REVERT: g 166 THR cc_start: 0.8022 (m) cc_final: 0.7717 (p) REVERT: g 179 LEU cc_start: 0.9064 (mt) cc_final: 0.8792 (mm) REVERT: g 215 ILE cc_start: 0.9163 (pp) cc_final: 0.8887 (pp) REVERT: h 13 PHE cc_start: 0.7834 (m-80) cc_final: 0.7304 (m-10) REVERT: h 72 ILE cc_start: 0.8830 (mt) cc_final: 0.8499 (mm) REVERT: h 92 LYS cc_start: 0.9616 (mtpt) cc_final: 0.9279 (mtmt) REVERT: h 118 MET cc_start: 0.9284 (mtp) cc_final: 0.8973 (ttm) REVERT: h 123 GLN cc_start: 0.8340 (tt0) cc_final: 0.7944 (tp40) REVERT: h 146 LEU cc_start: 0.8688 (tp) cc_final: 0.8406 (tp) REVERT: h 150 ASP cc_start: 0.8893 (p0) cc_final: 0.8682 (p0) REVERT: h 179 ASN cc_start: 0.8506 (p0) cc_final: 0.7790 (p0) REVERT: h 183 GLU cc_start: 0.8728 (mm-30) cc_final: 0.8213 (mp0) REVERT: h 209 GLU cc_start: 0.6829 (tt0) cc_final: 0.6341 (tt0) REVERT: i 11 ILE cc_start: 0.9367 (pt) cc_final: 0.9084 (tt) REVERT: i 18 LEU cc_start: 0.9371 (pp) cc_final: 0.8968 (pp) REVERT: i 90 LEU cc_start: 0.9477 (pt) cc_final: 0.9140 (pt) REVERT: i 103 GLU cc_start: 0.9129 (tt0) cc_final: 0.8777 (tp30) REVERT: i 111 VAL cc_start: 0.9701 (t) cc_final: 0.9451 (t) REVERT: i 137 ILE cc_start: 0.9370 (pt) cc_final: 0.9123 (pt) REVERT: i 140 ASP cc_start: 0.9145 (p0) cc_final: 0.8816 (p0) REVERT: i 213 ILE cc_start: 0.7770 (mp) cc_final: 0.7536 (mm) REVERT: j 8 THR cc_start: 0.8743 (m) cc_final: 0.8332 (p) REVERT: j 21 TYR cc_start: 0.9144 (m-10) cc_final: 0.8717 (m-80) REVERT: j 55 ASP cc_start: 0.6969 (t0) cc_final: 0.6640 (m-30) REVERT: j 68 ASN cc_start: 0.8634 (p0) cc_final: 0.7814 (p0) REVERT: j 88 ARG cc_start: 0.8827 (mtt180) cc_final: 0.8599 (mtm-85) REVERT: j 92 GLN cc_start: 0.9388 (tp-100) cc_final: 0.9168 (tt0) REVERT: j 130 SER cc_start: 0.8971 (m) cc_final: 0.8584 (p) REVERT: j 178 ASP cc_start: 0.8649 (t0) cc_final: 0.8374 (p0) REVERT: k 48 LEU cc_start: 0.9454 (tt) cc_final: 0.9241 (tt) REVERT: k 70 ILE cc_start: 0.9284 (mm) cc_final: 0.9051 (mp) REVERT: k 71 ASP cc_start: 0.8323 (t70) cc_final: 0.7603 (m-30) REVERT: k 74 ILE cc_start: 0.9228 (mt) cc_final: 0.9009 (tp) REVERT: k 84 ASP cc_start: 0.8778 (p0) cc_final: 0.8234 (t0) REVERT: k 91 LYS cc_start: 0.9228 (mmtt) cc_final: 0.8969 (mmmm) REVERT: k 143 PHE cc_start: 0.8753 (m-10) cc_final: 0.8343 (m-10) REVERT: k 157 ASP cc_start: 0.8703 (t0) cc_final: 0.8499 (t70) REVERT: k 166 ASP cc_start: 0.7761 (m-30) cc_final: 0.7124 (m-30) REVERT: k 168 ARG cc_start: 0.7389 (tpt170) cc_final: 0.6982 (tpt-90) REVERT: k 206 MET cc_start: 0.6546 (ptp) cc_final: 0.6198 (mtm) REVERT: k 229 PHE cc_start: 0.6969 (m-10) cc_final: 0.6725 (m-80) REVERT: k 234 LEU cc_start: 0.9400 (tt) cc_final: 0.9196 (mt) REVERT: l 19 ILE cc_start: 0.8640 (mt) cc_final: 0.7226 (mt) REVERT: l 73 SER cc_start: 0.9233 (t) cc_final: 0.8620 (p) REVERT: l 88 MET cc_start: 0.8689 (tpp) cc_final: 0.8247 (tpp) REVERT: l 108 LEU cc_start: 0.9411 (tp) cc_final: 0.9099 (tp) REVERT: l 138 ASP cc_start: 0.4326 (m-30) cc_final: 0.3315 (m-30) REVERT: l 139 ASP cc_start: 0.7508 (m-30) cc_final: 0.7097 (p0) REVERT: l 212 ILE cc_start: 0.9048 (mp) cc_final: 0.8839 (mp) REVERT: m 19 ARG cc_start: 0.7621 (ptt-90) cc_final: 0.7270 (ptm160) REVERT: m 43 ASP cc_start: 0.8418 (p0) cc_final: 0.8021 (m-30) REVERT: m 47 PHE cc_start: 0.8128 (m-10) cc_final: 0.6979 (m-10) REVERT: m 135 PHE cc_start: 0.8741 (p90) cc_final: 0.8197 (p90) REVERT: m 232 ARG cc_start: 0.8234 (ptt180) cc_final: 0.7730 (ptm-80) REVERT: n 14 LEU cc_start: 0.9364 (mp) cc_final: 0.9002 (mm) REVERT: n 51 ASP cc_start: 0.8702 (m-30) cc_final: 0.8131 (m-30) REVERT: n 83 PHE cc_start: 0.9125 (m-80) cc_final: 0.8918 (m-10) REVERT: n 98 ILE cc_start: 0.8556 (mm) cc_final: 0.8266 (mm) REVERT: n 116 MET cc_start: 0.8678 (mtp) cc_final: 0.8374 (mmt) REVERT: n 174 ILE cc_start: 0.9612 (mt) cc_final: 0.9170 (mt) REVERT: o 44 CYS cc_start: 0.8045 (m) cc_final: 0.7832 (m) REVERT: o 84 LYS cc_start: 0.8674 (pttp) cc_final: 0.8430 (ptmt) REVERT: o 150 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7708 (tt0) REVERT: o 152 LYS cc_start: 0.9235 (mtpt) cc_final: 0.8936 (mttp) REVERT: o 174 ASP cc_start: 0.9162 (m-30) cc_final: 0.8956 (t70) REVERT: p 6 TYR cc_start: 0.8989 (t80) cc_final: 0.8422 (t80) REVERT: p 14 MET cc_start: 0.8381 (ttm) cc_final: 0.8092 (mtp) REVERT: p 27 ARG cc_start: 0.8384 (ttt-90) cc_final: 0.8054 (tpt-90) REVERT: p 31 GLN cc_start: 0.9313 (mt0) cc_final: 0.8802 (mt0) REVERT: p 81 GLN cc_start: 0.8171 (mt0) cc_final: 0.7598 (mm-40) REVERT: p 145 GLN cc_start: 0.9409 (mp10) cc_final: 0.8989 (mp10) REVERT: p 152 SER cc_start: 0.8288 (m) cc_final: 0.7972 (p) REVERT: p 159 ASP cc_start: 0.8830 (p0) cc_final: 0.8505 (p0) REVERT: p 171 MET cc_start: 0.9044 (mmm) cc_final: 0.8385 (mmm) REVERT: q 8 GLN cc_start: 0.8365 (tm-30) cc_final: 0.7798 (tm-30) REVERT: q 11 ASP cc_start: 0.8125 (p0) cc_final: 0.7902 (p0) REVERT: q 38 MET cc_start: 0.8524 (mpp) cc_final: 0.8191 (mpp) REVERT: q 47 VAL cc_start: 0.9163 (t) cc_final: 0.8893 (p) REVERT: q 61 GLN cc_start: 0.9500 (tt0) cc_final: 0.8822 (tp40) REVERT: q 69 MET cc_start: 0.9350 (mmm) cc_final: 0.9010 (tpp) REVERT: q 75 LEU cc_start: 0.9116 (mt) cc_final: 0.8741 (tp) REVERT: q 87 ASN cc_start: 0.8709 (m-40) cc_final: 0.8509 (t0) REVERT: q 88 LEU cc_start: 0.9226 (mp) cc_final: 0.8968 (tt) REVERT: q 101 ASN cc_start: 0.9076 (m-40) cc_final: 0.8628 (m-40) REVERT: q 118 MET cc_start: 0.8300 (mtp) cc_final: 0.7530 (mmm) REVERT: q 124 LEU cc_start: 0.6875 (mt) cc_final: 0.6345 (mt) REVERT: q 138 LEU cc_start: 0.9529 (mm) cc_final: 0.9260 (mt) REVERT: q 166 GLU cc_start: 0.8076 (tm-30) cc_final: 0.7583 (tm-30) REVERT: r 3 THR cc_start: 0.8911 (p) cc_final: 0.8209 (p) REVERT: r 4 LEU cc_start: 0.9047 (pp) cc_final: 0.8747 (mp) REVERT: r 31 VAL cc_start: 0.9107 (t) cc_final: 0.8448 (t) REVERT: r 35 ILE cc_start: 0.9129 (pt) cc_final: 0.8814 (pt) REVERT: r 44 THR cc_start: 0.8367 (p) cc_final: 0.7509 (t) REVERT: r 52 CYS cc_start: 0.8698 (m) cc_final: 0.6926 (t) REVERT: r 55 TRP cc_start: 0.9252 (m100) cc_final: 0.8851 (m100) REVERT: r 56 GLU cc_start: 0.8811 (mt-10) cc_final: 0.8396 (mt-10) REVERT: r 67 GLU cc_start: 0.8988 (tt0) cc_final: 0.8604 (tp30) REVERT: r 83 LEU cc_start: 0.9530 (tp) cc_final: 0.9127 (tp) REVERT: r 95 LEU cc_start: 0.9205 (mt) cc_final: 0.8979 (mp) REVERT: r 100 MET cc_start: 0.7935 (mtm) cc_final: 0.7326 (mpp) REVERT: r 102 CYS cc_start: 0.9105 (m) cc_final: 0.8331 (t) REVERT: r 160 ILE cc_start: 0.9712 (mm) cc_final: 0.9500 (tt) REVERT: r 175 ASN cc_start: 0.9316 (m-40) cc_final: 0.9016 (t0) REVERT: r 176 LEU cc_start: 0.9502 (tp) cc_final: 0.9089 (mt) REVERT: r 195 LEU cc_start: 0.9402 (mt) cc_final: 0.8922 (mp) REVERT: s 12 ILE cc_start: 0.9428 (pt) cc_final: 0.9130 (pt) REVERT: s 26 ASP cc_start: 0.7505 (p0) cc_final: 0.7213 (p0) REVERT: s 30 SER cc_start: 0.9304 (p) cc_final: 0.8596 (m) REVERT: s 48 ASP cc_start: 0.8800 (p0) cc_final: 0.8313 (p0) REVERT: s 50 THR cc_start: 0.8661 (m) cc_final: 0.8264 (p) REVERT: s 76 LYS cc_start: 0.9321 (tttp) cc_final: 0.9062 (tptp) REVERT: s 88 ILE cc_start: 0.9654 (mt) cc_final: 0.9069 (mt) REVERT: s 96 LEU cc_start: 0.9821 (mt) cc_final: 0.9257 (tp) REVERT: s 97 TYR cc_start: 0.9201 (t80) cc_final: 0.8998 (t80) REVERT: s 106 VAL cc_start: 0.9451 (t) cc_final: 0.9209 (t) REVERT: s 144 MET cc_start: 0.9130 (mtt) cc_final: 0.8809 (mpp) REVERT: s 193 LEU cc_start: 0.8144 (tp) cc_final: 0.7917 (tp) REVERT: t 32 SER cc_start: 0.9117 (p) cc_final: 0.8808 (m) REVERT: t 43 MET cc_start: 0.8489 (ttp) cc_final: 0.8262 (tmm) REVERT: t 73 ASP cc_start: 0.9110 (p0) cc_final: 0.8529 (p0) REVERT: t 106 LEU cc_start: 0.8990 (mt) cc_final: 0.7915 (mt) REVERT: t 126 ASP cc_start: 0.8893 (t0) cc_final: 0.7825 (t70) REVERT: t 127 MET cc_start: 0.8379 (ttp) cc_final: 0.6845 (ppp) REVERT: t 128 LEU cc_start: 0.9320 (mt) cc_final: 0.9094 (mp) REVERT: t 145 LEU cc_start: 0.9272 (mt) cc_final: 0.7814 (tt) REVERT: t 160 LEU cc_start: 0.8996 (mt) cc_final: 0.8700 (tp) REVERT: t 200 GLU cc_start: 0.7528 (mt-10) cc_final: 0.7145 (tt0) outliers start: 15 outliers final: 4 residues processed: 3537 average time/residue: 0.9851 time to fit residues: 5967.5335 Evaluate side-chains 1691 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1685 time to evaluate : 9.194 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 1118 optimal weight: 4.9990 chunk 1004 optimal weight: 0.9990 chunk 557 optimal weight: 8.9990 chunk 343 optimal weight: 5.9990 chunk 677 optimal weight: 6.9990 chunk 536 optimal weight: 6.9990 chunk 1038 optimal weight: 0.9990 chunk 401 optimal weight: 10.0000 chunk 631 optimal weight: 3.9990 chunk 772 optimal weight: 0.8980 chunk 1203 optimal weight: 0.8980 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 91 ASN U 355 ASN ** U 415 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 718 ASN U 721 HIS U 756 HIS V 168 GLN ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 329 HIS ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 281 ASN W 288 HIS W 362 ASN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 48 GLN X 218 HIS ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 333 GLN Z 22 HIS ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 194 GLN Z 196 HIS Z 202 ASN a 144 ASN ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN a 345 GLN c 44 HIS ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 128 ASN c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 241 ASN d 15 ASN d 116 HIS e 54 ASN e 63 HIS ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 531 ASN f 715 HIS f 737 ASN f 868 HIS A 44 GLN ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 353 HIS C 22 GLN C 205 HIS C 221 GLN ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 187 HIS D 257 ASN D 304 ASN E 10 GLN E 280 ASN F 428 GLN ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 169 ASN H 189 HIS I 20 GLN ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 97 GLN K 99 HIS L 4 ASN L 21 GLN L 69 HIS ** L 143 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 190 HIS M 72 HIS M 224 HIS N 28 ASN N 77 HIS O 66 HIS O 91 GLN O 165 ASN Q 32 HIS S 79 ASN T 81 HIS ** T 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 30 HIS i 53 HIS j 92 GLN j 146 GLN k 99 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 4 ASN ** l 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 68 ASN ** m 170 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 224 HIS ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 53 GLN n 110 GLN ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 66 HIS p 93 ASN q 65 GLN q 99 HIS ** r 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 81 HIS ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7580 moved from start: 0.3871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 102461 Z= 0.256 Angle : 0.764 16.208 138927 Z= 0.402 Chirality : 0.046 0.240 15975 Planarity : 0.006 0.106 18082 Dihedral : 7.372 173.867 14556 Min Nonbonded Distance : 1.799 Molprobity Statistics. All-atom Clashscore : 13.88 Ramachandran Plot: Outliers : 0.08 % Allowed : 7.76 % Favored : 92.16 % Rotamer: Outliers : 0.14 % Allowed : 4.19 % Favored : 95.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % 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: -3.31 (0.06), residues: 13272 helix: -1.86 (0.06), residues: 5802 sheet: -1.11 (0.12), residues: 1836 loop : -2.86 (0.07), residues: 5634 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP M 215 HIS 0.012 0.001 HIS c 221 PHE 0.023 0.002 PHE L 97 TYR 0.043 0.002 TYR a 238 ARG 0.021 0.001 ARG V 495 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2147 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 2133 time to evaluate : 9.602 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: U 188 MET cc_start: -0.0217 (ptm) cc_final: -0.0788 (ptt) REVERT: U 423 MET cc_start: 0.0221 (mmt) cc_final: -0.0059 (mmt) REVERT: U 583 MET cc_start: 0.4128 (mmm) cc_final: 0.3606 (mmt) REVERT: U 695 MET cc_start: 0.1889 (ptm) cc_final: 0.1553 (mtp) REVERT: V 100 MET cc_start: 0.4723 (ttm) cc_final: 0.4431 (mmm) REVERT: V 309 MET cc_start: 0.2675 (mmp) cc_final: 0.2204 (mmp) REVERT: W 16 MET cc_start: 0.6982 (mmt) cc_final: 0.6587 (mmt) REVERT: W 209 ILE cc_start: 0.8275 (mm) cc_final: 0.7952 (tp) REVERT: W 228 ASN cc_start: 0.9194 (m-40) cc_final: 0.8892 (p0) REVERT: W 247 TYR cc_start: 0.7297 (m-10) cc_final: 0.7050 (m-80) REVERT: W 326 MET cc_start: 0.8331 (ptp) cc_final: 0.8015 (pmm) REVERT: W 360 GLU cc_start: 0.8419 (tt0) cc_final: 0.7903 (pt0) REVERT: W 366 MET cc_start: 0.8006 (tpt) cc_final: 0.7641 (tpt) REVERT: X 100 GLU cc_start: 0.5511 (tp30) cc_final: 0.4141 (pm20) REVERT: X 143 TYR cc_start: 0.7470 (m-80) cc_final: 0.7136 (m-10) REVERT: X 170 GLN cc_start: 0.8220 (mm110) cc_final: 0.7383 (mt0) REVERT: X 173 GLU cc_start: 0.5757 (mm-30) cc_final: 0.5492 (mm-30) REVERT: X 198 ASN cc_start: 0.6750 (t0) cc_final: 0.5566 (t0) REVERT: X 294 SER cc_start: 0.9294 (t) cc_final: 0.9067 (p) REVERT: X 322 HIS cc_start: 0.8610 (m90) cc_final: 0.8405 (m-70) REVERT: X 374 PHE cc_start: 0.7297 (t80) cc_final: 0.7015 (t80) REVERT: X 406 ASN cc_start: 0.8663 (m-40) cc_final: 0.8281 (m-40) REVERT: Y 50 MET cc_start: 0.8251 (tmm) cc_final: 0.7974 (tmm) REVERT: Y 55 GLU cc_start: 0.6676 (mp0) cc_final: 0.6050 (pp20) REVERT: Y 173 ASP cc_start: 0.7605 (m-30) cc_final: 0.7286 (m-30) REVERT: Y 199 GLU cc_start: 0.8724 (mm-30) cc_final: 0.8428 (pp20) REVERT: Y 372 LYS cc_start: 0.9380 (mmtt) cc_final: 0.9166 (mmmm) REVERT: Y 385 ARG cc_start: 0.8483 (mmt-90) cc_final: 0.7325 (mmm160) REVERT: Z 39 LEU cc_start: 0.8977 (tp) cc_final: 0.8718 (mt) REVERT: Z 201 LEU cc_start: 0.9302 (tt) cc_final: 0.9002 (mm) REVERT: Z 253 THR cc_start: 0.8231 (m) cc_final: 0.7938 (p) REVERT: a 105 LYS cc_start: 0.7752 (pttm) cc_final: 0.7322 (tppt) REVERT: a 349 MET cc_start: 0.8775 (mtm) cc_final: 0.8223 (mmp) REVERT: b 1 MET cc_start: 0.5121 (mmt) cc_final: 0.4698 (mtp) REVERT: b 16 MET cc_start: 0.5219 (mmm) cc_final: 0.4906 (mmm) REVERT: b 103 LYS cc_start: 0.4981 (mmpt) cc_final: 0.4744 (mmmt) REVERT: c 32 TYR cc_start: 0.7947 (m-10) cc_final: 0.7703 (m-80) REVERT: c 61 PHE cc_start: 0.7665 (m-80) cc_final: 0.7302 (p90) REVERT: c 120 CYS cc_start: 0.7466 (m) cc_final: 0.7001 (m) REVERT: c 166 ASN cc_start: 0.8396 (m110) cc_final: 0.7655 (t0) REVERT: c 168 MET cc_start: 0.6917 (mpp) cc_final: 0.6547 (mpp) REVERT: c 248 MET cc_start: 0.8733 (mmm) cc_final: 0.8443 (mmp) REVERT: d 95 MET cc_start: 0.5604 (tmm) cc_final: 0.5201 (tmm) REVERT: d 191 PHE cc_start: 0.7226 (m-10) cc_final: 0.6942 (m-10) REVERT: f 47 GLU cc_start: 0.0509 (mt-10) cc_final: 0.0284 (mt-10) REVERT: f 196 MET cc_start: 0.0899 (ttt) cc_final: 0.0413 (mmm) REVERT: f 267 ARG cc_start: 0.6740 (mtt180) cc_final: 0.6346 (ppt170) REVERT: f 340 MET cc_start: -0.2429 (ttt) cc_final: -0.2780 (ttt) REVERT: A 88 GLN cc_start: 0.9338 (tp-100) cc_final: 0.8531 (mm-40) REVERT: A 277 ILE cc_start: 0.9425 (pt) cc_final: 0.9179 (mm) REVERT: A 301 GLU cc_start: 0.6792 (mm-30) cc_final: 0.6508 (mm-30) REVERT: A 332 MET cc_start: 0.8509 (mmm) cc_final: 0.8268 (mtt) REVERT: A 414 ASN cc_start: 0.9027 (p0) cc_final: 0.8283 (p0) REVERT: B 102 LEU cc_start: 0.8926 (tp) cc_final: 0.8591 (mm) REVERT: B 305 ILE cc_start: 0.9045 (mt) cc_final: 0.8754 (mt) REVERT: B 309 MET cc_start: 0.8588 (mtp) cc_final: 0.8118 (mtp) REVERT: B 381 ASP cc_start: 0.8666 (p0) cc_final: 0.8375 (p0) REVERT: B 425 ASN cc_start: 0.8631 (t0) cc_final: 0.8250 (t0) REVERT: C 72 TYR cc_start: 0.7544 (m-80) cc_final: 0.7296 (m-80) REVERT: C 141 GLU cc_start: 0.7757 (mt-10) cc_final: 0.7340 (mt-10) REVERT: C 205 HIS cc_start: 0.8580 (t-90) cc_final: 0.8135 (t70) REVERT: C 288 ASN cc_start: 0.8967 (m-40) cc_final: 0.8677 (t0) REVERT: C 296 ASN cc_start: 0.7289 (p0) cc_final: 0.7021 (t0) REVERT: D 182 GLU cc_start: 0.9130 (mp0) cc_final: 0.8886 (mp0) REVERT: D 284 GLU cc_start: 0.8293 (mp0) cc_final: 0.7882 (mp0) REVERT: D 317 LEU cc_start: 0.8854 (tp) cc_final: 0.8551 (mp) REVERT: E 260 LEU cc_start: 0.9128 (tp) cc_final: 0.8885 (tt) REVERT: E 264 MET cc_start: 0.8024 (mtt) cc_final: 0.7622 (tmm) REVERT: F 78 GLU cc_start: 0.9355 (tt0) cc_final: 0.9146 (pt0) REVERT: F 121 CYS cc_start: 0.7813 (m) cc_final: 0.7459 (m) REVERT: F 296 PHE cc_start: 0.9140 (p90) cc_final: 0.8572 (p90) REVERT: F 310 MET cc_start: 0.8558 (tmm) cc_final: 0.8313 (tmm) REVERT: F 420 TYR cc_start: 0.9185 (m-80) cc_final: 0.8454 (m-80) REVERT: F 425 LEU cc_start: 0.9658 (tt) cc_final: 0.9092 (pp) REVERT: u 4 PHE cc_start: 0.7543 (m-80) cc_final: 0.7186 (m-80) REVERT: G 62 ASP cc_start: 0.8821 (t0) cc_final: 0.8239 (m-30) REVERT: G 96 TYR cc_start: 0.8183 (t80) cc_final: 0.7844 (t80) REVERT: G 120 ASP cc_start: 0.9001 (t0) cc_final: 0.8707 (t0) REVERT: G 153 LYS cc_start: 0.8802 (ptpt) cc_final: 0.8570 (ptpt) REVERT: G 215 ILE cc_start: 0.8979 (pt) cc_final: 0.8758 (pt) REVERT: H 6 TYR cc_start: 0.8236 (m-10) cc_final: 0.7953 (m-80) REVERT: H 21 GLN cc_start: 0.8416 (mm-40) cc_final: 0.7828 (mm-40) REVERT: H 74 LEU cc_start: 0.9243 (tt) cc_final: 0.8853 (mp) REVERT: H 79 MET cc_start: 0.7962 (ppp) cc_final: 0.6944 (ppp) REVERT: H 83 TYR cc_start: 0.8357 (t80) cc_final: 0.7177 (t80) REVERT: H 166 ASN cc_start: 0.8078 (m110) cc_final: 0.7812 (m-40) REVERT: H 218 PHE cc_start: 0.9170 (t80) cc_final: 0.8579 (t80) REVERT: I 57 ASP cc_start: 0.5956 (m-30) cc_final: 0.5637 (m-30) REVERT: I 70 GLU cc_start: 0.7771 (mp0) cc_final: 0.7406 (mp0) REVERT: I 175 LEU cc_start: 0.9389 (mm) cc_final: 0.9134 (mm) REVERT: I 176 LYS cc_start: 0.8418 (pttm) cc_final: 0.7994 (tttt) REVERT: I 216 LEU cc_start: 0.9337 (tt) cc_final: 0.8868 (mm) REVERT: I 225 ILE cc_start: 0.8709 (mt) cc_final: 0.8298 (mt) REVERT: J 115 LYS cc_start: 0.9672 (ttmm) cc_final: 0.9410 (ttmt) REVERT: J 122 ASN cc_start: 0.8885 (m-40) cc_final: 0.8367 (m-40) REVERT: J 146 GLN cc_start: 0.8860 (pp30) cc_final: 0.8528 (pp30) REVERT: K 59 MET cc_start: 0.7582 (tmm) cc_final: 0.7136 (tmm) REVERT: K 90 ASP cc_start: 0.9038 (p0) cc_final: 0.8821 (p0) REVERT: K 93 ARG cc_start: 0.8874 (mtt180) cc_final: 0.8277 (mtp180) REVERT: K 103 TYR cc_start: 0.9365 (m-80) cc_final: 0.9036 (m-10) REVERT: K 147 ASP cc_start: 0.8703 (p0) cc_final: 0.8409 (t0) REVERT: K 189 MET cc_start: 0.8696 (tpp) cc_final: 0.8415 (tpt) REVERT: K 193 GLU cc_start: 0.8595 (pt0) cc_final: 0.8393 (mp0) REVERT: K 217 LEU cc_start: 0.9687 (tp) cc_final: 0.9472 (tp) REVERT: L 9 ASP cc_start: 0.8508 (t70) cc_final: 0.7747 (m-30) REVERT: L 10 VAL cc_start: 0.9333 (t) cc_final: 0.8931 (t) REVERT: L 24 TYR cc_start: 0.8924 (m-80) cc_final: 0.8364 (m-10) REVERT: L 88 MET cc_start: 0.9212 (mmp) cc_final: 0.8950 (mmm) REVERT: L 108 LEU cc_start: 0.9669 (tp) cc_final: 0.9411 (tt) REVERT: L 155 ASP cc_start: 0.4285 (m-30) cc_final: 0.4037 (m-30) REVERT: M 21 PHE cc_start: 0.8805 (m-80) cc_final: 0.8009 (m-10) REVERT: M 52 LEU cc_start: 0.8793 (mp) cc_final: 0.8367 (tt) REVERT: M 68 ASN cc_start: 0.8609 (t0) cc_final: 0.7971 (t0) REVERT: M 80 LEU cc_start: 0.9224 (tp) cc_final: 0.8853 (tt) REVERT: M 124 LEU cc_start: 0.9351 (mt) cc_final: 0.9127 (mm) REVERT: M 133 CYS cc_start: 0.8999 (p) cc_final: 0.8362 (p) REVERT: M 150 MET cc_start: 0.8021 (tmm) cc_final: 0.7260 (ttt) REVERT: M 193 VAL cc_start: 0.9246 (m) cc_final: 0.8912 (p) REVERT: M 195 LYS cc_start: 0.9323 (ttpp) cc_final: 0.9071 (ptmt) REVERT: N 7 GLN cc_start: 0.8457 (pt0) cc_final: 0.7724 (pp30) REVERT: N 57 ASP cc_start: 0.9185 (p0) cc_final: 0.8954 (p0) REVERT: N 120 MET cc_start: 0.8611 (ppp) cc_final: 0.8310 (ppp) REVERT: N 134 TYR cc_start: 0.9052 (m-80) cc_final: 0.8617 (m-10) REVERT: N 176 LEU cc_start: 0.9298 (mt) cc_final: 0.9001 (pp) REVERT: O 172 ASN cc_start: 0.8778 (m-40) cc_final: 0.8181 (t0) REVERT: O 174 ASP cc_start: 0.7670 (t70) cc_final: 0.7251 (t70) REVERT: O 175 LEU cc_start: 0.8300 (mt) cc_final: 0.8060 (mp) REVERT: P 31 GLN cc_start: 0.8756 (mt0) cc_final: 0.8364 (mm-40) REVERT: P 56 LEU cc_start: 0.9004 (tt) cc_final: 0.8525 (tt) REVERT: P 59 ASP cc_start: 0.9515 (m-30) cc_final: 0.9012 (m-30) REVERT: P 73 LEU cc_start: 0.9611 (mt) cc_final: 0.9390 (tp) REVERT: P 126 LEU cc_start: 0.9269 (pp) cc_final: 0.8954 (mp) REVERT: P 178 ASP cc_start: 0.7765 (t0) cc_final: 0.7344 (t0) REVERT: P 204 MET cc_start: 0.6666 (mmp) cc_final: 0.6378 (mmm) REVERT: Q 18 ASP cc_start: 0.8348 (t0) cc_final: 0.7916 (t70) REVERT: Q 36 PHE cc_start: 0.8026 (m-10) cc_final: 0.7777 (m-10) REVERT: Q 54 VAL cc_start: 0.9574 (t) cc_final: 0.9239 (t) REVERT: Q 137 PHE cc_start: 0.8898 (m-80) cc_final: 0.8495 (m-80) REVERT: Q 174 ASN cc_start: 0.9285 (t0) cc_final: 0.8988 (t0) REVERT: Q 178 PHE cc_start: 0.9127 (m-80) cc_final: 0.8534 (m-10) REVERT: R 2 THR cc_start: 0.9307 (m) cc_final: 0.8860 (p) REVERT: R 38 ASN cc_start: 0.7688 (m-40) cc_final: 0.7131 (m110) REVERT: R 41 LEU cc_start: 0.9519 (mt) cc_final: 0.9255 (mt) REVERT: R 51 ASP cc_start: 0.8740 (m-30) cc_final: 0.8480 (m-30) REVERT: R 52 CYS cc_start: 0.8304 (m) cc_final: 0.7691 (m) REVERT: R 67 GLU cc_start: 0.8521 (mt-10) cc_final: 0.8262 (mt-10) REVERT: R 105 ASP cc_start: 0.8918 (t70) cc_final: 0.8633 (t70) REVERT: R 115 ASP cc_start: 0.8275 (m-30) cc_final: 0.7776 (m-30) REVERT: R 117 GLU cc_start: 0.9031 (pm20) cc_final: 0.8566 (pm20) REVERT: R 126 PHE cc_start: 0.8560 (m-10) cc_final: 0.8177 (m-80) REVERT: S 13 LEU cc_start: 0.9283 (mt) cc_final: 0.9063 (mm) REVERT: S 29 LEU cc_start: 0.9617 (tp) cc_final: 0.9122 (mt) REVERT: S 54 CYS cc_start: 0.8250 (m) cc_final: 0.7536 (p) REVERT: S 96 LEU cc_start: 0.9615 (mt) cc_final: 0.9404 (tp) REVERT: S 97 TYR cc_start: 0.8999 (t80) cc_final: 0.8400 (t80) REVERT: S 108 ASN cc_start: 0.9000 (m-40) cc_final: 0.8195 (m-40) REVERT: S 145 LEU cc_start: 0.9077 (mt) cc_final: 0.8783 (mt) REVERT: T 25 ASP cc_start: 0.9156 (p0) cc_final: 0.7929 (p0) REVERT: T 61 GLN cc_start: 0.8567 (mt0) cc_final: 0.7820 (mm-40) REVERT: T 70 MET cc_start: 0.9118 (mtp) cc_final: 0.8301 (mmm) REVERT: T 76 LEU cc_start: 0.9452 (pp) cc_final: 0.9018 (pp) REVERT: T 106 LEU cc_start: 0.8371 (mt) cc_final: 0.7299 (mt) REVERT: T 122 LEU cc_start: 0.9210 (tp) cc_final: 0.8971 (tp) REVERT: T 125 VAL cc_start: 0.9572 (t) cc_final: 0.9250 (t) REVERT: T 176 LEU cc_start: 0.9408 (tp) cc_final: 0.9173 (tp) REVERT: T 183 SER cc_start: 0.8776 (p) cc_final: 0.8371 (t) REVERT: g 86 ASP cc_start: 0.8888 (m-30) cc_final: 0.8244 (m-30) REVERT: g 97 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8440 (mm-30) REVERT: g 115 CYS cc_start: 0.9390 (t) cc_final: 0.8988 (t) REVERT: g 116 LYS cc_start: 0.9369 (ttmt) cc_final: 0.9073 (mtpp) REVERT: g 125 TYR cc_start: 0.9005 (m-80) cc_final: 0.7913 (m-80) REVERT: g 151 VAL cc_start: 0.8866 (t) cc_final: 0.8599 (p) REVERT: g 179 LEU cc_start: 0.9090 (mt) cc_final: 0.8805 (mm) REVERT: g 201 CYS cc_start: 0.8928 (t) cc_final: 0.8685 (t) REVERT: g 210 PHE cc_start: 0.8088 (p90) cc_final: 0.7843 (p90) REVERT: g 224 ASN cc_start: 0.7582 (t0) cc_final: 0.7153 (t0) REVERT: h 92 LYS cc_start: 0.9654 (mtpt) cc_final: 0.9365 (ptpt) REVERT: h 123 GLN cc_start: 0.8536 (tt0) cc_final: 0.8079 (tp40) REVERT: h 171 LYS cc_start: 0.8961 (mtpt) cc_final: 0.8675 (ptmt) REVERT: i 69 ASN cc_start: 0.8208 (t0) cc_final: 0.7822 (t0) REVERT: i 103 GLU cc_start: 0.9232 (tt0) cc_final: 0.8855 (tp30) REVERT: i 107 CYS cc_start: 0.9450 (m) cc_final: 0.8098 (p) REVERT: i 140 ASP cc_start: 0.9329 (p0) cc_final: 0.8824 (p0) REVERT: i 151 ASP cc_start: 0.8571 (t0) cc_final: 0.8287 (t0) REVERT: j 17 PHE cc_start: 0.9097 (m-80) cc_final: 0.8262 (m-10) REVERT: j 21 TYR cc_start: 0.9515 (m-10) cc_final: 0.9016 (m-80) REVERT: j 30 SER cc_start: 0.8504 (m) cc_final: 0.7757 (p) REVERT: j 43 LEU cc_start: 0.8863 (pt) cc_final: 0.8624 (pt) REVERT: j 92 GLN cc_start: 0.9160 (tp40) cc_final: 0.8896 (mt0) REVERT: j 130 SER cc_start: 0.9164 (m) cc_final: 0.8780 (p) REVERT: j 133 ILE cc_start: 0.9618 (mp) cc_final: 0.9327 (mm) REVERT: j 134 VAL cc_start: 0.9603 (t) cc_final: 0.9303 (p) REVERT: k 70 ILE cc_start: 0.9379 (mm) cc_final: 0.9161 (mp) REVERT: k 73 HIS cc_start: 0.9028 (p90) cc_final: 0.8604 (p90) REVERT: k 84 ASP cc_start: 0.8902 (p0) cc_final: 0.8511 (t0) REVERT: k 114 GLN cc_start: 0.9439 (tt0) cc_final: 0.9225 (tp40) REVERT: k 157 ASP cc_start: 0.8921 (t0) cc_final: 0.8523 (t70) REVERT: k 166 ASP cc_start: 0.7761 (m-30) cc_final: 0.6943 (m-30) REVERT: k 168 ARG cc_start: 0.7756 (tpt170) cc_final: 0.7458 (tpt-90) REVERT: k 206 MET cc_start: 0.7159 (ptp) cc_final: 0.6567 (mtp) REVERT: l 73 SER cc_start: 0.8872 (t) cc_final: 0.8005 (p) REVERT: l 133 LEU cc_start: 0.9112 (mt) cc_final: 0.8759 (mt) REVERT: l 139 ASP cc_start: 0.7801 (m-30) cc_final: 0.7077 (p0) REVERT: l 140 MET cc_start: 0.8662 (mmm) cc_final: 0.8179 (mmm) REVERT: m 43 ASP cc_start: 0.8288 (p0) cc_final: 0.8070 (m-30) REVERT: m 47 PHE cc_start: 0.8374 (m-10) cc_final: 0.8065 (m-10) REVERT: m 135 PHE cc_start: 0.8514 (p90) cc_final: 0.7752 (p90) REVERT: n 14 LEU cc_start: 0.9489 (mp) cc_final: 0.9217 (mm) REVERT: n 17 ASP cc_start: 0.8246 (p0) cc_final: 0.7791 (p0) REVERT: n 51 ASP cc_start: 0.9008 (m-30) cc_final: 0.8710 (m-30) REVERT: n 84 LYS cc_start: 0.9251 (ttpp) cc_final: 0.8735 (pttm) REVERT: n 116 MET cc_start: 0.8767 (mtp) cc_final: 0.8425 (mmt) REVERT: o 65 LEU cc_start: 0.9486 (tp) cc_final: 0.8853 (tt) REVERT: o 84 LYS cc_start: 0.9287 (pttp) cc_final: 0.8722 (ttmt) REVERT: o 152 LYS cc_start: 0.9320 (mtpt) cc_final: 0.8837 (mttp) REVERT: o 163 ILE cc_start: 0.8756 (mt) cc_final: 0.8553 (mt) REVERT: p 6 TYR cc_start: 0.9028 (t80) cc_final: 0.8391 (t80) REVERT: p 25 ASP cc_start: 0.7024 (p0) cc_final: 0.6350 (p0) REVERT: p 31 GLN cc_start: 0.9248 (mt0) cc_final: 0.8481 (mt0) REVERT: p 75 GLU cc_start: 0.8612 (tp30) cc_final: 0.8101 (tp30) REVERT: p 78 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7022 (tt0) REVERT: p 171 MET cc_start: 0.9125 (mmm) cc_final: 0.8607 (mmm) REVERT: q 8 GLN cc_start: 0.8617 (tm-30) cc_final: 0.7976 (tm-30) REVERT: q 61 GLN cc_start: 0.9485 (tt0) cc_final: 0.9048 (tp-100) REVERT: q 75 LEU cc_start: 0.9144 (mt) cc_final: 0.8710 (tp) REVERT: r 2 THR cc_start: 0.8906 (m) cc_final: 0.8619 (m) REVERT: r 3 THR cc_start: 0.9206 (p) cc_final: 0.8548 (p) REVERT: r 40 TYR cc_start: 0.8264 (p90) cc_final: 0.7941 (p90) REVERT: r 42 LEU cc_start: 0.9268 (mt) cc_final: 0.8999 (mm) REVERT: r 56 GLU cc_start: 0.8968 (mt-10) cc_final: 0.8712 (mt-10) REVERT: r 67 GLU cc_start: 0.9033 (tt0) cc_final: 0.8746 (tp30) REVERT: r 176 LEU cc_start: 0.9554 (tp) cc_final: 0.9334 (mp) REVERT: r 179 VAL cc_start: 0.9457 (t) cc_final: 0.9105 (t) REVERT: r 194 ASP cc_start: 0.9366 (t0) cc_final: 0.9010 (t0) REVERT: s 30 SER cc_start: 0.8936 (p) cc_final: 0.8639 (m) REVERT: s 48 ASP cc_start: 0.8692 (p0) cc_final: 0.8142 (p0) REVERT: s 50 THR cc_start: 0.8716 (m) cc_final: 0.8496 (p) REVERT: s 64 LEU cc_start: 0.9677 (tt) cc_final: 0.9354 (mt) REVERT: s 76 LYS cc_start: 0.9466 (tttp) cc_final: 0.9203 (tptp) REVERT: s 77 HIS cc_start: 0.8568 (m170) cc_final: 0.8079 (m-70) REVERT: s 88 ILE cc_start: 0.9536 (mt) cc_final: 0.8922 (mt) REVERT: s 97 TYR cc_start: 0.9190 (t80) cc_final: 0.8965 (t80) REVERT: s 125 ASP cc_start: 0.9111 (t0) cc_final: 0.8514 (t70) REVERT: s 133 ASP cc_start: 0.8301 (t0) cc_final: 0.7992 (t70) REVERT: s 193 LEU cc_start: 0.9116 (tp) cc_final: 0.8878 (tp) REVERT: s 198 VAL cc_start: 0.9414 (t) cc_final: 0.9197 (t) REVERT: t 32 SER cc_start: 0.9150 (p) cc_final: 0.8865 (m) REVERT: t 50 MET cc_start: 0.8838 (ppp) cc_final: 0.8236 (ppp) REVERT: t 51 LEU cc_start: 0.9408 (tp) cc_final: 0.8106 (pp) REVERT: t 59 ASP cc_start: 0.8558 (m-30) cc_final: 0.8259 (m-30) REVERT: t 61 GLN cc_start: 0.9411 (mt0) cc_final: 0.9095 (mp10) REVERT: t 73 ASP cc_start: 0.8806 (p0) cc_final: 0.8364 (p0) REVERT: t 103 MET cc_start: 0.8918 (tpp) cc_final: 0.8235 (mmt) REVERT: t 127 MET cc_start: 0.8465 (ttp) cc_final: 0.8236 (ttm) outliers start: 14 outliers final: 4 residues processed: 2144 average time/residue: 0.8770 time to fit residues: 3261.1602 Evaluate side-chains 1441 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1437 time to evaluate : 9.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 668 optimal weight: 6.9990 chunk 373 optimal weight: 7.9990 chunk 1001 optimal weight: 2.9990 chunk 819 optimal weight: 4.9990 chunk 331 optimal weight: 7.9990 chunk 1205 optimal weight: 0.7980 chunk 1302 optimal weight: 9.9990 chunk 1073 optimal weight: 0.9990 chunk 1195 optimal weight: 5.9990 chunk 410 optimal weight: 10.0000 chunk 967 optimal weight: 0.0370 overall best weight: 1.9664 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 595 ASN U 742 HIS U 777 HIS V 78 HIS ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 488 ASN ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 349 HIS Y 48 ASN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 277 ASN a 9 GLN ** b 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 44 HIS ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 4 GLN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 53 GLN ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 135 HIS D 414 HIS E 45 ASN E 300 HIS ** F 417 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 172 GLN H 189 HIS ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 97 GLN ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 227 HIS L 143 HIS N 28 ASN O 165 ASN Q 32 HIS ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 HIS ** S 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 123 GLN ** g 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 227 HIS l 20 HIS ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 53 GLN ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.4627 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 102461 Z= 0.253 Angle : 0.709 17.128 138927 Z= 0.371 Chirality : 0.045 0.218 15975 Planarity : 0.005 0.082 18082 Dihedral : 7.042 178.709 14556 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 14.33 Ramachandran Plot: Outliers : 0.05 % Allowed : 8.02 % Favored : 91.93 % Rotamer: Outliers : 0.03 % Allowed : 4.24 % Favored : 95.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.44 (0.07), residues: 13272 helix: -0.92 (0.06), residues: 5840 sheet: -0.77 (0.12), residues: 1848 loop : -2.65 (0.08), residues: 5584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP W 428 HIS 0.024 0.001 HIS L 190 PHE 0.029 0.002 PHE Y 142 TYR 0.030 0.002 TYR M 198 ARG 0.025 0.001 ARG d 25 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1839 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1836 time to evaluate : 9.226 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 188 MET cc_start: 0.0145 (ptm) cc_final: -0.0454 (ptt) REVERT: U 552 ILE cc_start: 0.6572 (mp) cc_final: 0.6294 (mp) REVERT: U 583 MET cc_start: 0.4091 (mmm) cc_final: 0.3509 (mmt) REVERT: V 100 MET cc_start: 0.4787 (ttm) cc_final: 0.4363 (mmp) REVERT: W 1 MET cc_start: 0.5366 (tpp) cc_final: 0.5010 (tpp) REVERT: W 129 ARG cc_start: 0.8473 (tpp-160) cc_final: 0.7908 (tpp80) REVERT: W 209 ILE cc_start: 0.8410 (mm) cc_final: 0.7985 (tp) REVERT: W 228 ASN cc_start: 0.9224 (m-40) cc_final: 0.8801 (p0) REVERT: W 247 TYR cc_start: 0.7498 (m-10) cc_final: 0.7282 (m-80) REVERT: W 326 MET cc_start: 0.8315 (ptp) cc_final: 0.7940 (pmm) REVERT: W 360 GLU cc_start: 0.8504 (tt0) cc_final: 0.8117 (pt0) REVERT: W 366 MET cc_start: 0.7893 (tpt) cc_final: 0.7674 (tpt) REVERT: W 375 MET cc_start: 0.8154 (ptm) cc_final: 0.7950 (ptm) REVERT: W 444 HIS cc_start: 0.5894 (p-80) cc_final: 0.5054 (p-80) REVERT: X 143 TYR cc_start: 0.7525 (m-80) cc_final: 0.7154 (m-10) REVERT: X 170 GLN cc_start: 0.8138 (mm110) cc_final: 0.7355 (mt0) REVERT: X 198 ASN cc_start: 0.7102 (t0) cc_final: 0.5962 (t0) REVERT: X 231 TYR cc_start: 0.8855 (m-10) cc_final: 0.8614 (m-10) REVERT: X 294 SER cc_start: 0.9339 (t) cc_final: 0.9080 (p) REVERT: X 304 LYS cc_start: 0.8282 (pptt) cc_final: 0.8065 (tppt) REVERT: X 406 ASN cc_start: 0.8605 (m-40) cc_final: 0.8229 (m-40) REVERT: Y 42 MET cc_start: 0.7477 (mmp) cc_final: 0.7037 (mmm) REVERT: Y 50 MET cc_start: 0.8421 (tmm) cc_final: 0.7880 (tmm) REVERT: Y 55 GLU cc_start: 0.7042 (mp0) cc_final: 0.6448 (pt0) REVERT: Y 99 GLU cc_start: 0.6481 (mp0) cc_final: 0.6033 (mp0) REVERT: Y 142 PHE cc_start: 0.8153 (m-80) cc_final: 0.7952 (m-80) REVERT: Y 168 ILE cc_start: 0.5903 (mm) cc_final: 0.5661 (mm) REVERT: Y 199 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8467 (pp20) REVERT: Y 336 ARG cc_start: 0.7895 (mmt180) cc_final: 0.7553 (mmm160) REVERT: Y 364 TRP cc_start: 0.7686 (p-90) cc_final: 0.6843 (p-90) REVERT: Y 385 ARG cc_start: 0.8206 (mmt-90) cc_final: 0.7559 (mmm160) REVERT: Z 39 LEU cc_start: 0.9197 (tp) cc_final: 0.8919 (mt) REVERT: Z 58 PHE cc_start: 0.6073 (t80) cc_final: 0.5376 (t80) REVERT: Z 78 MET cc_start: 0.8667 (mmm) cc_final: 0.7938 (mmm) REVERT: Z 157 HIS cc_start: 0.7318 (t70) cc_final: 0.7100 (p-80) REVERT: Z 201 LEU cc_start: 0.9289 (tt) cc_final: 0.9027 (mm) REVERT: Z 245 PHE cc_start: 0.8537 (t80) cc_final: 0.7330 (t80) REVERT: a 87 MET cc_start: 0.5387 (ptm) cc_final: 0.4497 (ptt) REVERT: a 278 MET cc_start: 0.9104 (ptp) cc_final: 0.8842 (mpp) REVERT: a 349 MET cc_start: 0.8838 (mtm) cc_final: 0.8305 (mmp) REVERT: b 1 MET cc_start: 0.5504 (mmt) cc_final: 0.4858 (mtt) REVERT: b 16 MET cc_start: 0.5124 (mmm) cc_final: 0.4895 (mmm) REVERT: c 32 TYR cc_start: 0.8194 (m-10) cc_final: 0.7814 (m-80) REVERT: c 61 PHE cc_start: 0.7683 (m-80) cc_final: 0.7357 (p90) REVERT: c 120 CYS cc_start: 0.7486 (m) cc_final: 0.6738 (m) REVERT: c 144 VAL cc_start: 0.7716 (t) cc_final: 0.7287 (t) REVERT: c 166 ASN cc_start: 0.8453 (m110) cc_final: 0.7685 (t0) REVERT: c 168 MET cc_start: 0.6745 (mpp) cc_final: 0.6509 (mpp) REVERT: d 34 ASN cc_start: 0.7193 (p0) cc_final: 0.6510 (p0) REVERT: d 95 MET cc_start: 0.5595 (tmm) cc_final: 0.5073 (tmm) REVERT: d 191 PHE cc_start: 0.7466 (m-10) cc_final: 0.7213 (m-10) REVERT: f 33 ARG cc_start: 0.7672 (mtt180) cc_final: 0.7424 (ttp80) REVERT: f 47 GLU cc_start: 0.0613 (mt-10) cc_final: 0.0334 (mt-10) REVERT: f 267 ARG cc_start: 0.6786 (mtt180) cc_final: 0.6363 (ppt170) REVERT: f 321 MET cc_start: 0.5492 (ptp) cc_final: 0.5277 (ptp) REVERT: f 340 MET cc_start: -0.2433 (ttt) cc_final: -0.2753 (ttt) REVERT: f 825 MET cc_start: 0.4445 (ttt) cc_final: 0.3652 (mtt) REVERT: A 88 GLN cc_start: 0.9313 (tp-100) cc_final: 0.8569 (mm-40) REVERT: A 90 GLU cc_start: 0.9492 (tt0) cc_final: 0.8494 (tp30) REVERT: A 277 ILE cc_start: 0.9422 (pt) cc_final: 0.9130 (mm) REVERT: A 414 ASN cc_start: 0.9112 (p0) cc_final: 0.8413 (p0) REVERT: B 102 LEU cc_start: 0.8719 (tp) cc_final: 0.8416 (mm) REVERT: B 306 GLN cc_start: 0.8640 (pt0) cc_final: 0.8185 (pm20) REVERT: B 309 MET cc_start: 0.8507 (mtp) cc_final: 0.8259 (mtp) REVERT: B 358 GLU cc_start: 0.8502 (pt0) cc_final: 0.8240 (mm-30) REVERT: B 381 ASP cc_start: 0.8672 (p0) cc_final: 0.7792 (p0) REVERT: B 385 MET cc_start: 0.7968 (mmm) cc_final: 0.7125 (mmm) REVERT: B 425 ASN cc_start: 0.8633 (t0) cc_final: 0.8287 (t0) REVERT: C 72 TYR cc_start: 0.8148 (m-80) cc_final: 0.7837 (m-80) REVERT: C 138 MET cc_start: 0.8858 (mpp) cc_final: 0.8489 (mpp) REVERT: C 205 HIS cc_start: 0.8688 (t-90) cc_final: 0.8239 (t70) REVERT: C 288 ASN cc_start: 0.8931 (m-40) cc_final: 0.8621 (t0) REVERT: C 296 ASN cc_start: 0.7087 (p0) cc_final: 0.6650 (t0) REVERT: D 182 GLU cc_start: 0.9128 (mp0) cc_final: 0.8540 (mp0) REVERT: D 223 THR cc_start: 0.7923 (t) cc_final: 0.7712 (t) REVERT: D 235 PHE cc_start: 0.8574 (m-10) cc_final: 0.8316 (m-80) REVERT: D 246 MET cc_start: 0.8596 (mmm) cc_final: 0.8307 (mmp) REVERT: D 284 GLU cc_start: 0.8346 (mp0) cc_final: 0.8099 (mp0) REVERT: D 403 TYR cc_start: 0.8446 (t80) cc_final: 0.8207 (t80) REVERT: E 220 ASN cc_start: 0.9005 (m110) cc_final: 0.8769 (m110) REVERT: E 260 LEU cc_start: 0.9098 (tp) cc_final: 0.8837 (tt) REVERT: E 264 MET cc_start: 0.7904 (mtt) cc_final: 0.7561 (tmm) REVERT: F 121 CYS cc_start: 0.7753 (m) cc_final: 0.7439 (m) REVERT: F 259 MET cc_start: 0.8765 (pmm) cc_final: 0.8187 (pmm) REVERT: F 266 LYS cc_start: 0.9281 (mttt) cc_final: 0.8899 (mtmm) REVERT: F 310 MET cc_start: 0.8667 (tmm) cc_final: 0.8338 (tmm) REVERT: F 366 MET cc_start: 0.8884 (mtt) cc_final: 0.8596 (mtt) REVERT: F 420 TYR cc_start: 0.9193 (m-80) cc_final: 0.8671 (m-80) REVERT: u 4 PHE cc_start: 0.7516 (m-80) cc_final: 0.7145 (m-80) REVERT: G 37 LEU cc_start: 0.8823 (tp) cc_final: 0.8552 (mt) REVERT: G 52 THR cc_start: 0.7404 (m) cc_final: 0.7010 (m) REVERT: G 62 ASP cc_start: 0.8719 (t0) cc_final: 0.8102 (t0) REVERT: G 90 GLN cc_start: 0.9042 (tt0) cc_final: 0.8801 (tp40) REVERT: G 96 TYR cc_start: 0.8270 (t80) cc_final: 0.7852 (t80) REVERT: G 120 ASP cc_start: 0.9163 (t0) cc_final: 0.8833 (t0) REVERT: G 141 ILE cc_start: 0.9193 (pt) cc_final: 0.8978 (pt) REVERT: G 153 LYS cc_start: 0.8809 (ptpt) cc_final: 0.8568 (ptpt) REVERT: G 215 ILE cc_start: 0.8955 (pt) cc_final: 0.8694 (pt) REVERT: H 6 TYR cc_start: 0.8538 (m-10) cc_final: 0.7659 (m-80) REVERT: H 8 PHE cc_start: 0.9106 (p90) cc_final: 0.8282 (p90) REVERT: H 51 LYS cc_start: 0.7683 (mmtm) cc_final: 0.7398 (mmtm) REVERT: H 74 LEU cc_start: 0.9123 (tt) cc_final: 0.8823 (mp) REVERT: H 83 TYR cc_start: 0.8559 (t80) cc_final: 0.7129 (t80) REVERT: H 218 PHE cc_start: 0.9414 (t80) cc_final: 0.8859 (t80) REVERT: I 70 GLU cc_start: 0.7858 (mp0) cc_final: 0.7587 (mp0) REVERT: I 86 LEU cc_start: 0.9532 (mm) cc_final: 0.9163 (mm) REVERT: I 167 ASN cc_start: 0.8470 (t0) cc_final: 0.8049 (t0) REVERT: I 175 LEU cc_start: 0.9279 (mm) cc_final: 0.9068 (mm) REVERT: I 216 LEU cc_start: 0.9396 (tt) cc_final: 0.8945 (mm) REVERT: I 225 ILE cc_start: 0.8817 (mt) cc_final: 0.8488 (mt) REVERT: J 116 GLN cc_start: 0.8935 (tm-30) cc_final: 0.8686 (tm-30) REVERT: J 122 ASN cc_start: 0.8673 (m-40) cc_final: 0.7987 (t0) REVERT: K 93 ARG cc_start: 0.8857 (mtt180) cc_final: 0.8603 (mmm-85) REVERT: K 103 TYR cc_start: 0.9378 (m-80) cc_final: 0.8973 (m-10) REVERT: K 156 MET cc_start: 0.8697 (ppp) cc_final: 0.8375 (ppp) REVERT: K 217 LEU cc_start: 0.9588 (tp) cc_final: 0.9179 (tp) REVERT: L 9 ASP cc_start: 0.8532 (t70) cc_final: 0.7823 (m-30) REVERT: L 24 TYR cc_start: 0.8840 (m-80) cc_final: 0.8273 (m-10) REVERT: L 62 LYS cc_start: 0.9158 (mmtp) cc_final: 0.8693 (mmmm) REVERT: L 85 CYS cc_start: 0.8366 (t) cc_final: 0.7646 (t) REVERT: L 89 ARG cc_start: 0.8798 (ptp-170) cc_final: 0.8020 (mtm180) REVERT: M 21 PHE cc_start: 0.8874 (m-80) cc_final: 0.8189 (m-10) REVERT: M 52 LEU cc_start: 0.8920 (mp) cc_final: 0.8491 (tt) REVERT: M 67 PHE cc_start: 0.8075 (m-10) cc_final: 0.7803 (m-10) REVERT: M 68 ASN cc_start: 0.8540 (t0) cc_final: 0.7994 (t0) REVERT: M 133 CYS cc_start: 0.8981 (p) cc_final: 0.8430 (p) REVERT: M 150 MET cc_start: 0.7830 (tmm) cc_final: 0.7134 (ttp) REVERT: M 202 ASP cc_start: 0.7959 (p0) cc_final: 0.7544 (p0) REVERT: N 57 ASP cc_start: 0.9208 (p0) cc_final: 0.8984 (p0) REVERT: N 86 MET cc_start: 0.9095 (mmp) cc_final: 0.8765 (mmp) REVERT: N 98 ILE cc_start: 0.9509 (mm) cc_final: 0.9057 (mm) REVERT: N 104 ASP cc_start: 0.8610 (t70) cc_final: 0.8099 (t70) REVERT: N 120 MET cc_start: 0.8532 (ppp) cc_final: 0.8309 (ppp) REVERT: N 134 TYR cc_start: 0.9153 (m-80) cc_final: 0.8774 (m-10) REVERT: N 176 LEU cc_start: 0.9356 (mt) cc_final: 0.9071 (pp) REVERT: O 84 LYS cc_start: 0.9271 (ttpp) cc_final: 0.9056 (tttp) REVERT: O 146 MET cc_start: 0.7725 (mmp) cc_final: 0.7462 (mmm) REVERT: O 163 ILE cc_start: 0.8088 (mm) cc_final: 0.7837 (mm) REVERT: O 172 ASN cc_start: 0.8834 (m-40) cc_final: 0.8322 (t0) REVERT: O 174 ASP cc_start: 0.7759 (t70) cc_final: 0.7452 (t70) REVERT: P 25 ASP cc_start: 0.7090 (p0) cc_final: 0.6781 (p0) REVERT: P 31 GLN cc_start: 0.9128 (mt0) cc_final: 0.8672 (mt0) REVERT: P 41 LYS cc_start: 0.9226 (mmtp) cc_final: 0.8840 (mmmm) REVERT: P 56 LEU cc_start: 0.8990 (tt) cc_final: 0.8403 (tt) REVERT: P 59 ASP cc_start: 0.9453 (m-30) cc_final: 0.9102 (m-30) REVERT: P 126 LEU cc_start: 0.9357 (pp) cc_final: 0.8975 (mp) REVERT: P 129 CYS cc_start: 0.7678 (t) cc_final: 0.7420 (p) REVERT: P 135 ASP cc_start: 0.9005 (p0) cc_final: 0.8433 (p0) REVERT: P 136 PHE cc_start: 0.8251 (p90) cc_final: 0.7283 (p90) REVERT: P 178 ASP cc_start: 0.7635 (t0) cc_final: 0.7324 (t0) REVERT: P 204 MET cc_start: 0.6795 (mmp) cc_final: 0.5398 (mmm) REVERT: Q 38 MET cc_start: 0.9205 (mpp) cc_final: 0.8997 (mpp) REVERT: Q 61 GLN cc_start: 0.9100 (pp30) cc_final: 0.8878 (pp30) REVERT: Q 86 ARG cc_start: 0.8860 (tpp80) cc_final: 0.8656 (tpp80) REVERT: Q 118 MET cc_start: 0.9175 (tpt) cc_final: 0.8965 (tpp) REVERT: Q 137 PHE cc_start: 0.9084 (m-80) cc_final: 0.8678 (m-80) REVERT: Q 174 ASN cc_start: 0.9387 (t0) cc_final: 0.9074 (t0) REVERT: R 2 THR cc_start: 0.9138 (m) cc_final: 0.8659 (p) REVERT: R 38 ASN cc_start: 0.7955 (m-40) cc_final: 0.7365 (m-40) REVERT: R 51 ASP cc_start: 0.9017 (m-30) cc_final: 0.8760 (m-30) REVERT: R 52 CYS cc_start: 0.8840 (m) cc_final: 0.6769 (t) REVERT: R 67 GLU cc_start: 0.8490 (mt-10) cc_final: 0.8150 (mt-10) REVERT: R 74 ILE cc_start: 0.9605 (tp) cc_final: 0.9398 (tp) REVERT: R 105 ASP cc_start: 0.8626 (t70) cc_final: 0.8370 (t70) REVERT: R 115 ASP cc_start: 0.8078 (m-30) cc_final: 0.7731 (m-30) REVERT: R 117 GLU cc_start: 0.9038 (pm20) cc_final: 0.8534 (pm20) REVERT: R 139 MET cc_start: 0.9110 (ppp) cc_final: 0.8896 (ppp) REVERT: S 29 LEU cc_start: 0.9641 (tp) cc_final: 0.9159 (mt) REVERT: S 54 CYS cc_start: 0.8523 (m) cc_final: 0.7465 (p) REVERT: S 61 CYS cc_start: 0.8238 (m) cc_final: 0.8030 (m) REVERT: S 97 TYR cc_start: 0.9239 (t80) cc_final: 0.8601 (t80) REVERT: S 108 ASN cc_start: 0.9144 (m-40) cc_final: 0.8190 (m-40) REVERT: S 145 LEU cc_start: 0.9279 (mt) cc_final: 0.8935 (mt) REVERT: T 25 ASP cc_start: 0.8848 (p0) cc_final: 0.8047 (p0) REVERT: T 61 GLN cc_start: 0.8722 (mt0) cc_final: 0.7964 (tp40) REVERT: T 69 GLN cc_start: 0.9061 (pp30) cc_final: 0.8281 (pp30) REVERT: T 70 MET cc_start: 0.9211 (mtp) cc_final: 0.8535 (mmm) REVERT: T 74 GLU cc_start: 0.8149 (tm-30) cc_final: 0.7732 (tm-30) REVERT: T 76 LEU cc_start: 0.9351 (pp) cc_final: 0.9062 (pp) REVERT: T 110 MET cc_start: 0.8323 (mpp) cc_final: 0.7973 (mpp) REVERT: T 122 LEU cc_start: 0.9304 (tp) cc_final: 0.9003 (tp) REVERT: T 125 VAL cc_start: 0.9620 (t) cc_final: 0.9159 (t) REVERT: T 168 LEU cc_start: 0.9395 (tp) cc_final: 0.9048 (tt) REVERT: g 86 ASP cc_start: 0.8694 (m-30) cc_final: 0.8030 (m-30) REVERT: g 88 ARG cc_start: 0.8788 (mtm180) cc_final: 0.8580 (mtm180) REVERT: g 113 MET cc_start: 0.8799 (mmp) cc_final: 0.8534 (mmm) REVERT: g 116 LYS cc_start: 0.9422 (ttmt) cc_final: 0.9048 (mtpp) REVERT: g 125 TYR cc_start: 0.8989 (m-80) cc_final: 0.7995 (m-80) REVERT: g 179 LEU cc_start: 0.9144 (mt) cc_final: 0.8865 (mm) REVERT: h 92 LYS cc_start: 0.9655 (mtpt) cc_final: 0.9272 (ptpp) REVERT: h 118 MET cc_start: 0.9479 (ttt) cc_final: 0.8804 (ttt) REVERT: h 123 GLN cc_start: 0.8656 (tt0) cc_final: 0.8254 (tp-100) REVERT: h 171 LYS cc_start: 0.9066 (mtpt) cc_final: 0.8523 (mtmm) REVERT: h 228 ASP cc_start: 0.8335 (m-30) cc_final: 0.8081 (m-30) REVERT: i 103 GLU cc_start: 0.9220 (tt0) cc_final: 0.8846 (tp30) REVERT: i 140 ASP cc_start: 0.9324 (p0) cc_final: 0.8954 (p0) REVERT: i 151 ASP cc_start: 0.8574 (t0) cc_final: 0.8300 (t0) REVERT: i 174 MET cc_start: 0.8989 (ptt) cc_final: 0.8744 (ppp) REVERT: j 12 PRO cc_start: 0.8928 (Cg_exo) cc_final: 0.8726 (Cg_endo) REVERT: j 17 PHE cc_start: 0.9085 (m-80) cc_final: 0.8732 (m-10) REVERT: j 30 SER cc_start: 0.8685 (m) cc_final: 0.8034 (t) REVERT: j 68 ASN cc_start: 0.8688 (p0) cc_final: 0.8419 (p0) REVERT: j 92 GLN cc_start: 0.8868 (tp40) cc_final: 0.8374 (mt0) REVERT: j 133 ILE cc_start: 0.9602 (mp) cc_final: 0.9381 (mm) REVERT: k 78 MET cc_start: 0.7598 (ppp) cc_final: 0.6832 (ppp) REVERT: k 84 ASP cc_start: 0.9166 (p0) cc_final: 0.8510 (t0) REVERT: k 137 PHE cc_start: 0.8296 (m-10) cc_final: 0.7715 (m-10) REVERT: k 157 ASP cc_start: 0.8860 (t0) cc_final: 0.8460 (t0) REVERT: k 166 ASP cc_start: 0.7997 (m-30) cc_final: 0.7398 (m-30) REVERT: k 168 ARG cc_start: 0.7852 (tpt170) cc_final: 0.7467 (tpt-90) REVERT: k 206 MET cc_start: 0.7466 (ptp) cc_final: 0.6808 (mtp) REVERT: l 26 MET cc_start: 0.9011 (mmp) cc_final: 0.8565 (mmm) REVERT: l 46 LEU cc_start: 0.9053 (tt) cc_final: 0.8807 (tt) REVERT: l 73 SER cc_start: 0.8935 (t) cc_final: 0.8335 (p) REVERT: m 94 GLU cc_start: 0.9186 (tp30) cc_final: 0.8825 (tp30) REVERT: m 135 PHE cc_start: 0.8378 (p90) cc_final: 0.7339 (p90) REVERT: n 14 LEU cc_start: 0.9466 (mp) cc_final: 0.9244 (mm) REVERT: n 51 ASP cc_start: 0.8697 (m-30) cc_final: 0.8403 (m-30) REVERT: n 70 LEU cc_start: 0.8962 (mm) cc_final: 0.8682 (mp) REVERT: n 84 LYS cc_start: 0.9177 (ttpp) cc_final: 0.8593 (pttm) REVERT: n 116 MET cc_start: 0.8782 (mtp) cc_final: 0.8352 (mmt) REVERT: o 64 GLU cc_start: 0.8419 (tm-30) cc_final: 0.7842 (tm-30) REVERT: o 84 LYS cc_start: 0.9128 (pttp) cc_final: 0.8923 (ttpt) REVERT: o 86 MET cc_start: 0.9023 (tmm) cc_final: 0.8817 (tmm) REVERT: o 152 LYS cc_start: 0.9326 (mtpt) cc_final: 0.8851 (mttp) REVERT: p 6 TYR cc_start: 0.9050 (t80) cc_final: 0.8596 (t80) REVERT: p 25 ASP cc_start: 0.6422 (p0) cc_final: 0.5980 (p0) REVERT: p 27 ARG cc_start: 0.8907 (ttt-90) cc_final: 0.8557 (tpt-90) REVERT: p 31 GLN cc_start: 0.9453 (mt0) cc_final: 0.8776 (mt0) REVERT: p 183 MET cc_start: 0.6737 (tpp) cc_final: 0.6063 (tpp) REVERT: p 204 MET cc_start: 0.8742 (mmp) cc_final: 0.8051 (mmp) REVERT: q 61 GLN cc_start: 0.9366 (tt0) cc_final: 0.8855 (tp40) REVERT: q 75 LEU cc_start: 0.9186 (mt) cc_final: 0.8797 (tp) REVERT: q 166 GLU cc_start: 0.8245 (tm-30) cc_final: 0.7908 (tm-30) REVERT: r 3 THR cc_start: 0.9038 (p) cc_final: 0.8733 (t) REVERT: r 37 ILE cc_start: 0.9488 (mp) cc_final: 0.9281 (mp) REVERT: r 52 CYS cc_start: 0.8334 (m) cc_final: 0.7863 (m) REVERT: r 67 GLU cc_start: 0.9194 (tt0) cc_final: 0.8744 (tp30) REVERT: r 72 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8859 (mm-30) REVERT: r 93 MET cc_start: 0.8628 (mpp) cc_final: 0.8335 (mpp) REVERT: r 100 MET cc_start: 0.8032 (mtm) cc_final: 0.7635 (mtt) REVERT: r 194 ASP cc_start: 0.9370 (t0) cc_final: 0.8967 (t0) REVERT: s 30 SER cc_start: 0.9133 (p) cc_final: 0.8786 (m) REVERT: s 48 ASP cc_start: 0.8697 (p0) cc_final: 0.8202 (p0) REVERT: s 68 ILE cc_start: 0.9625 (pt) cc_final: 0.9108 (pt) REVERT: s 69 GLU cc_start: 0.8825 (mm-30) cc_final: 0.8219 (mm-30) REVERT: s 97 TYR cc_start: 0.9198 (t80) cc_final: 0.8964 (t80) REVERT: s 125 ASP cc_start: 0.9325 (t0) cc_final: 0.8804 (t70) REVERT: s 133 ASP cc_start: 0.8131 (t0) cc_final: 0.7689 (t70) REVERT: s 198 VAL cc_start: 0.9374 (t) cc_final: 0.9115 (t) REVERT: t 32 SER cc_start: 0.9211 (p) cc_final: 0.8980 (m) REVERT: t 51 LEU cc_start: 0.8657 (tp) cc_final: 0.8455 (tt) REVERT: t 61 GLN cc_start: 0.9550 (mt0) cc_final: 0.9300 (mt0) REVERT: t 72 ILE cc_start: 0.8879 (tp) cc_final: 0.8637 (tp) REVERT: t 122 LEU cc_start: 0.9487 (tp) cc_final: 0.9173 (tp) REVERT: t 126 ASP cc_start: 0.8759 (t70) cc_final: 0.8518 (t70) REVERT: t 127 MET cc_start: 0.8664 (ttp) cc_final: 0.7964 (ttm) outliers start: 3 outliers final: 1 residues processed: 1838 average time/residue: 0.8472 time to fit residues: 2730.7886 Evaluate side-chains 1324 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1323 time to evaluate : 9.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 1190 optimal weight: 3.9990 chunk 906 optimal weight: 0.7980 chunk 625 optimal weight: 0.9980 chunk 133 optimal weight: 0.5980 chunk 575 optimal weight: 8.9990 chunk 809 optimal weight: 3.9990 chunk 1209 optimal weight: 2.9990 chunk 1280 optimal weight: 6.9990 chunk 632 optimal weight: 8.9990 chunk 1146 optimal weight: 0.9990 chunk 345 optimal weight: 10.0000 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 GLN W 281 ASN ** W 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 268 GLN Y 48 ASN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 72 HIS ** Z 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN Z 231 GLN ** Z 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 HIS b 101 GLN ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 4 GLN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 156 HIS ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 866 GLN ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN u 25 ASN G 127 GLN I 53 HIS I 95 GLN ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 97 GLN ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN ** S 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 193 GLN g 224 ASN i 20 GLN i 102 GLN k 214 ASN m 72 HIS n 28 ASN n 53 GLN n 110 GLN ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN s 77 HIS ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7678 moved from start: 0.5102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 102461 Z= 0.199 Angle : 0.657 14.862 138927 Z= 0.340 Chirality : 0.044 0.215 15975 Planarity : 0.005 0.163 18082 Dihedral : 6.737 166.692 14556 Min Nonbonded Distance : 1.915 Molprobity Statistics. All-atom Clashscore : 13.37 Ramachandran Plot: Outliers : 0.05 % Allowed : 7.80 % Favored : 92.15 % Rotamer: Outliers : 0.04 % Allowed : 3.47 % Favored : 96.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.07), residues: 13272 helix: -0.49 (0.07), residues: 5851 sheet: -0.56 (0.12), residues: 1857 loop : -2.50 (0.08), residues: 5564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP W 428 HIS 0.012 0.001 HIS L 190 PHE 0.025 0.002 PHE k 154 TYR 0.025 0.001 TYR Y 143 ARG 0.013 0.001 ARG C 201 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1793 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1789 time to evaluate : 9.160 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: U 188 MET cc_start: -0.0603 (ptm) cc_final: -0.1030 (ptt) REVERT: U 375 PHE cc_start: 0.2644 (m-10) cc_final: 0.2344 (m-10) REVERT: U 583 MET cc_start: 0.3945 (mmm) cc_final: 0.3427 (mmt) REVERT: V 100 MET cc_start: 0.4791 (ttm) cc_final: 0.4383 (mmp) REVERT: W 47 LEU cc_start: 0.8523 (tp) cc_final: 0.8175 (tp) REVERT: W 72 LYS cc_start: 0.6026 (mtmm) cc_final: 0.5305 (ptmm) REVERT: W 73 MET cc_start: 0.3959 (ptp) cc_final: 0.2855 (pmm) REVERT: W 129 ARG cc_start: 0.8546 (tpp-160) cc_final: 0.7943 (tpp80) REVERT: W 209 ILE cc_start: 0.8282 (mm) cc_final: 0.7877 (tp) REVERT: W 228 ASN cc_start: 0.9236 (m-40) cc_final: 0.8817 (p0) REVERT: W 326 MET cc_start: 0.8175 (ptp) cc_final: 0.7714 (pmm) REVERT: W 360 GLU cc_start: 0.8571 (tt0) cc_final: 0.8170 (pt0) REVERT: X 143 TYR cc_start: 0.7486 (m-80) cc_final: 0.7188 (m-10) REVERT: X 170 GLN cc_start: 0.8090 (mm110) cc_final: 0.7245 (mt0) REVERT: X 198 ASN cc_start: 0.7151 (t0) cc_final: 0.5998 (t0) REVERT: X 254 MET cc_start: 0.8607 (ttt) cc_final: 0.8359 (ttm) REVERT: X 294 SER cc_start: 0.9309 (t) cc_final: 0.9069 (p) REVERT: X 304 LYS cc_start: 0.8273 (pptt) cc_final: 0.8067 (tppt) REVERT: X 318 ILE cc_start: 0.8799 (pt) cc_final: 0.8519 (tp) REVERT: X 322 HIS cc_start: 0.8766 (m-70) cc_final: 0.8333 (m-70) REVERT: X 374 PHE cc_start: 0.7740 (t80) cc_final: 0.7420 (t80) REVERT: X 406 ASN cc_start: 0.8572 (m-40) cc_final: 0.8239 (m-40) REVERT: Y 42 MET cc_start: 0.7362 (mmp) cc_final: 0.6973 (mmm) REVERT: Y 50 MET cc_start: 0.8483 (tmm) cc_final: 0.8064 (tmm) REVERT: Y 55 GLU cc_start: 0.6843 (mp0) cc_final: 0.6350 (pt0) REVERT: Y 199 GLU cc_start: 0.8713 (mm-30) cc_final: 0.8491 (pp20) REVERT: Y 364 TRP cc_start: 0.7462 (p-90) cc_final: 0.6695 (p-90) REVERT: Y 385 ARG cc_start: 0.8394 (mmt-90) cc_final: 0.7854 (mmm160) REVERT: Z 39 LEU cc_start: 0.9176 (tp) cc_final: 0.8941 (mt) REVERT: Z 58 PHE cc_start: 0.5941 (t80) cc_final: 0.5342 (t80) REVERT: Z 78 MET cc_start: 0.8666 (mmm) cc_final: 0.8006 (mmm) REVERT: Z 94 TRP cc_start: 0.5998 (p-90) cc_final: 0.5652 (p-90) REVERT: Z 157 HIS cc_start: 0.7176 (t70) cc_final: 0.6522 (p-80) REVERT: Z 166 GLU cc_start: 0.8370 (tp30) cc_final: 0.7955 (mp0) REVERT: Z 201 LEU cc_start: 0.9281 (tt) cc_final: 0.9028 (mm) REVERT: Z 242 LEU cc_start: 0.9351 (pp) cc_final: 0.8976 (mt) REVERT: a 87 MET cc_start: 0.6331 (ptm) cc_final: 0.5280 (ptt) REVERT: a 97 LEU cc_start: 0.7257 (pp) cc_final: 0.6831 (tt) REVERT: a 349 MET cc_start: 0.8644 (mtm) cc_final: 0.8240 (mmp) REVERT: a 363 MET cc_start: 0.7804 (mmp) cc_final: 0.6575 (mtm) REVERT: b 1 MET cc_start: 0.5343 (mmt) cc_final: 0.4811 (mtt) REVERT: b 16 MET cc_start: 0.5169 (mmm) cc_final: 0.4907 (mmm) REVERT: b 30 GLN cc_start: 0.7042 (tt0) cc_final: 0.6581 (tt0) REVERT: b 137 ASN cc_start: 0.7639 (m-40) cc_final: 0.7421 (m-40) REVERT: c 32 TYR cc_start: 0.8136 (m-10) cc_final: 0.7763 (m-80) REVERT: c 61 PHE cc_start: 0.7669 (m-80) cc_final: 0.7336 (p90) REVERT: c 120 CYS cc_start: 0.7512 (m) cc_final: 0.6898 (m) REVERT: c 144 VAL cc_start: 0.7469 (t) cc_final: 0.7195 (t) REVERT: c 166 ASN cc_start: 0.8367 (m110) cc_final: 0.7542 (t0) REVERT: c 168 MET cc_start: 0.7156 (mpp) cc_final: 0.6918 (mpp) REVERT: d 34 ASN cc_start: 0.7338 (p0) cc_final: 0.6537 (p0) REVERT: d 95 MET cc_start: 0.5824 (tmm) cc_final: 0.5518 (tmm) REVERT: d 191 PHE cc_start: 0.7368 (m-10) cc_final: 0.7142 (m-10) REVERT: f 33 ARG cc_start: 0.7624 (mtt180) cc_final: 0.7416 (ttp80) REVERT: f 47 GLU cc_start: 0.0380 (mt-10) cc_final: 0.0082 (mt-10) REVERT: f 267 ARG cc_start: 0.6811 (mtt180) cc_final: 0.6385 (ppt170) REVERT: f 340 MET cc_start: -0.2190 (ttt) cc_final: -0.2518 (ttt) REVERT: f 825 MET cc_start: 0.4501 (ttt) cc_final: 0.3887 (mtt) REVERT: A 88 GLN cc_start: 0.9277 (tp-100) cc_final: 0.8558 (mm-40) REVERT: A 90 GLU cc_start: 0.9534 (tt0) cc_final: 0.8473 (tp30) REVERT: A 277 ILE cc_start: 0.9477 (pt) cc_final: 0.9177 (mm) REVERT: A 332 MET cc_start: 0.8597 (mtt) cc_final: 0.8352 (mtp) REVERT: A 414 ASN cc_start: 0.9092 (p0) cc_final: 0.8426 (p0) REVERT: B 102 LEU cc_start: 0.8738 (tp) cc_final: 0.8396 (mm) REVERT: B 306 GLN cc_start: 0.8569 (pt0) cc_final: 0.8202 (pm20) REVERT: B 309 MET cc_start: 0.8578 (mtp) cc_final: 0.8261 (mtp) REVERT: B 381 ASP cc_start: 0.8673 (p0) cc_final: 0.7719 (p0) REVERT: B 385 MET cc_start: 0.7987 (mmm) cc_final: 0.7358 (mmm) REVERT: B 425 ASN cc_start: 0.8617 (t0) cc_final: 0.8263 (t0) REVERT: C 288 ASN cc_start: 0.8877 (m-40) cc_final: 0.8592 (t0) REVERT: C 296 ASN cc_start: 0.7045 (p0) cc_final: 0.6701 (t0) REVERT: D 264 ILE cc_start: 0.9109 (mt) cc_final: 0.8628 (pt) REVERT: D 284 GLU cc_start: 0.8364 (mp0) cc_final: 0.8079 (mp0) REVERT: D 295 GLN cc_start: 0.9004 (mm110) cc_final: 0.8732 (mm110) REVERT: D 309 MET cc_start: 0.8523 (mmm) cc_final: 0.7839 (mmm) REVERT: D 317 LEU cc_start: 0.9192 (mt) cc_final: 0.8985 (mt) REVERT: D 403 TYR cc_start: 0.8410 (t80) cc_final: 0.8163 (t80) REVERT: E 220 ASN cc_start: 0.8951 (m110) cc_final: 0.8649 (m110) REVERT: E 260 LEU cc_start: 0.9065 (tp) cc_final: 0.8831 (tt) REVERT: E 264 MET cc_start: 0.7791 (mtt) cc_final: 0.7485 (tmm) REVERT: F 121 CYS cc_start: 0.7691 (m) cc_final: 0.7447 (m) REVERT: F 259 MET cc_start: 0.8798 (pmm) cc_final: 0.8222 (pmm) REVERT: F 310 MET cc_start: 0.8573 (tmm) cc_final: 0.8309 (tmm) REVERT: F 366 MET cc_start: 0.8831 (mtt) cc_final: 0.8492 (mtt) REVERT: F 420 TYR cc_start: 0.9205 (m-80) cc_final: 0.8718 (m-80) REVERT: u 4 PHE cc_start: 0.7470 (m-80) cc_final: 0.7120 (m-80) REVERT: G 62 ASP cc_start: 0.8793 (t0) cc_final: 0.8380 (m-30) REVERT: G 90 GLN cc_start: 0.8966 (tt0) cc_final: 0.8689 (tp40) REVERT: G 96 TYR cc_start: 0.8264 (t80) cc_final: 0.7767 (t80) REVERT: G 120 ASP cc_start: 0.9088 (t0) cc_final: 0.8831 (t0) REVERT: G 132 ARG cc_start: 0.8415 (ttp80) cc_final: 0.8093 (ttp-110) REVERT: G 153 LYS cc_start: 0.8772 (ptpt) cc_final: 0.8539 (ptpt) REVERT: H 6 TYR cc_start: 0.8720 (m-10) cc_final: 0.7876 (m-80) REVERT: H 74 LEU cc_start: 0.9049 (tt) cc_final: 0.8794 (mp) REVERT: H 83 TYR cc_start: 0.8540 (t80) cc_final: 0.7491 (t80) REVERT: H 218 PHE cc_start: 0.9306 (t80) cc_final: 0.8902 (t80) REVERT: I 57 ASP cc_start: 0.6262 (m-30) cc_final: 0.6047 (m-30) REVERT: I 70 GLU cc_start: 0.7883 (mp0) cc_final: 0.7633 (mp0) REVERT: I 136 TYR cc_start: 0.8365 (m-10) cc_final: 0.8157 (m-10) REVERT: I 140 ASP cc_start: 0.9212 (p0) cc_final: 0.8896 (p0) REVERT: I 167 ASN cc_start: 0.8498 (t0) cc_final: 0.8049 (t0) REVERT: I 216 LEU cc_start: 0.9358 (tt) cc_final: 0.8931 (mm) REVERT: I 225 ILE cc_start: 0.8790 (mt) cc_final: 0.8492 (mt) REVERT: J 65 LEU cc_start: 0.9401 (mm) cc_final: 0.8725 (tp) REVERT: J 91 CYS cc_start: 0.9426 (p) cc_final: 0.9059 (p) REVERT: J 122 ASN cc_start: 0.8732 (m-40) cc_final: 0.7703 (t0) REVERT: K 59 MET cc_start: 0.7631 (tmm) cc_final: 0.7245 (tmm) REVERT: K 90 ASP cc_start: 0.9053 (p0) cc_final: 0.8842 (p0) REVERT: K 93 ARG cc_start: 0.8919 (mtt180) cc_final: 0.8588 (mmm-85) REVERT: K 103 TYR cc_start: 0.9310 (m-80) cc_final: 0.9055 (m-10) REVERT: K 107 MET cc_start: 0.8387 (ptm) cc_final: 0.8037 (tmm) REVERT: K 112 VAL cc_start: 0.9288 (t) cc_final: 0.9038 (t) REVERT: K 189 MET cc_start: 0.8861 (mmp) cc_final: 0.8635 (tpp) REVERT: K 217 LEU cc_start: 0.9579 (tp) cc_final: 0.9143 (tp) REVERT: L 9 ASP cc_start: 0.8783 (t70) cc_final: 0.7752 (m-30) REVERT: L 24 TYR cc_start: 0.8839 (m-80) cc_final: 0.8356 (m-10) REVERT: L 62 LYS cc_start: 0.9295 (mmtp) cc_final: 0.8635 (mmmm) REVERT: L 73 SER cc_start: 0.8511 (t) cc_final: 0.8186 (t) REVERT: M 21 PHE cc_start: 0.8865 (m-80) cc_final: 0.7976 (m-10) REVERT: M 68 ASN cc_start: 0.8228 (t0) cc_final: 0.7668 (t0) REVERT: M 150 MET cc_start: 0.7980 (tmm) cc_final: 0.7072 (ttp) REVERT: M 202 ASP cc_start: 0.8079 (p0) cc_final: 0.7619 (p0) REVERT: N 86 MET cc_start: 0.9036 (mmp) cc_final: 0.8799 (mmp) REVERT: N 95 MET cc_start: 0.8412 (mpp) cc_final: 0.8086 (mpp) REVERT: N 104 ASP cc_start: 0.8528 (t70) cc_final: 0.7797 (t70) REVERT: N 120 MET cc_start: 0.8463 (ppp) cc_final: 0.8190 (ppp) REVERT: N 134 TYR cc_start: 0.9077 (m-80) cc_final: 0.8761 (m-10) REVERT: N 176 LEU cc_start: 0.9395 (mt) cc_final: 0.9163 (pp) REVERT: O 64 GLU cc_start: 0.8857 (pt0) cc_final: 0.8580 (tt0) REVERT: O 84 LYS cc_start: 0.9301 (ttpp) cc_final: 0.8996 (tttp) REVERT: O 163 ILE cc_start: 0.8161 (mm) cc_final: 0.7955 (mm) REVERT: O 172 ASN cc_start: 0.8844 (m-40) cc_final: 0.8386 (t0) REVERT: P 25 ASP cc_start: 0.6995 (p0) cc_final: 0.6682 (p0) REVERT: P 31 GLN cc_start: 0.8992 (mt0) cc_final: 0.8193 (mm-40) REVERT: P 41 LYS cc_start: 0.9196 (mmtp) cc_final: 0.8877 (mmmm) REVERT: P 56 LEU cc_start: 0.8943 (tt) cc_final: 0.8271 (tt) REVERT: P 59 ASP cc_start: 0.9527 (m-30) cc_final: 0.9016 (m-30) REVERT: P 90 MET cc_start: 0.9152 (ttm) cc_final: 0.8886 (ttm) REVERT: P 126 LEU cc_start: 0.9438 (pp) cc_final: 0.9196 (tt) REVERT: P 135 ASP cc_start: 0.8945 (p0) cc_final: 0.8621 (p0) REVERT: P 136 PHE cc_start: 0.8345 (p90) cc_final: 0.7658 (p90) REVERT: Q 54 VAL cc_start: 0.9579 (t) cc_final: 0.9199 (t) REVERT: Q 61 GLN cc_start: 0.9194 (pp30) cc_final: 0.8931 (pp30) REVERT: Q 110 HIS cc_start: 0.8267 (m-70) cc_final: 0.8000 (m-70) REVERT: Q 118 MET cc_start: 0.9251 (tpt) cc_final: 0.8894 (tpp) REVERT: Q 137 PHE cc_start: 0.9048 (m-80) cc_final: 0.8836 (m-80) REVERT: Q 168 GLN cc_start: 0.8653 (tp-100) cc_final: 0.8259 (tp40) REVERT: Q 174 ASN cc_start: 0.9343 (t0) cc_final: 0.9091 (t0) REVERT: R 2 THR cc_start: 0.9138 (m) cc_final: 0.8683 (p) REVERT: R 38 ASN cc_start: 0.7688 (m110) cc_final: 0.7321 (m-40) REVERT: R 67 GLU cc_start: 0.8233 (mt-10) cc_final: 0.7922 (mt-10) REVERT: R 74 ILE cc_start: 0.9588 (tp) cc_final: 0.9366 (tp) REVERT: S 29 LEU cc_start: 0.9602 (tp) cc_final: 0.9140 (mt) REVERT: S 54 CYS cc_start: 0.8444 (m) cc_final: 0.7493 (p) REVERT: S 69 GLU cc_start: 0.8484 (mm-30) cc_final: 0.8180 (mm-30) REVERT: S 73 LYS cc_start: 0.9079 (tppt) cc_final: 0.8716 (tptp) REVERT: S 97 TYR cc_start: 0.9287 (t80) cc_final: 0.8699 (t80) REVERT: S 108 ASN cc_start: 0.9226 (m-40) cc_final: 0.8420 (m-40) REVERT: S 145 LEU cc_start: 0.9142 (mt) cc_final: 0.8894 (mt) REVERT: T 25 ASP cc_start: 0.8875 (p0) cc_final: 0.8008 (p0) REVERT: T 61 GLN cc_start: 0.8543 (mt0) cc_final: 0.7862 (tp40) REVERT: T 69 GLN cc_start: 0.9166 (pp30) cc_final: 0.8785 (tp-100) REVERT: T 70 MET cc_start: 0.9296 (mtp) cc_final: 0.8910 (mmp) REVERT: T 76 LEU cc_start: 0.9398 (pp) cc_final: 0.8991 (pp) REVERT: T 122 LEU cc_start: 0.9349 (tp) cc_final: 0.9082 (tp) REVERT: g 39 SER cc_start: 0.8939 (p) cc_final: 0.8631 (t) REVERT: g 69 LEU cc_start: 0.9173 (tp) cc_final: 0.8805 (tp) REVERT: g 86 ASP cc_start: 0.8586 (m-30) cc_final: 0.7640 (m-30) REVERT: g 113 MET cc_start: 0.8890 (mmp) cc_final: 0.8564 (mmm) REVERT: g 125 TYR cc_start: 0.9021 (m-80) cc_final: 0.7969 (m-80) REVERT: g 138 MET cc_start: 0.8715 (mmm) cc_final: 0.8304 (mmm) REVERT: g 179 LEU cc_start: 0.9122 (mt) cc_final: 0.8836 (mm) REVERT: h 97 TYR cc_start: 0.9404 (t80) cc_final: 0.9148 (t80) REVERT: h 118 MET cc_start: 0.9323 (ttt) cc_final: 0.9052 (mmm) REVERT: h 123 GLN cc_start: 0.8759 (tt0) cc_final: 0.8349 (tp-100) REVERT: i 103 GLU cc_start: 0.9291 (tt0) cc_final: 0.8931 (tp30) REVERT: i 108 GLU cc_start: 0.9075 (pm20) cc_final: 0.8842 (pm20) REVERT: i 140 ASP cc_start: 0.9266 (p0) cc_final: 0.9021 (p0) REVERT: i 151 ASP cc_start: 0.8651 (t0) cc_final: 0.8413 (t0) REVERT: j 12 PRO cc_start: 0.8808 (Cg_exo) cc_final: 0.8577 (Cg_endo) REVERT: j 17 PHE cc_start: 0.8969 (m-80) cc_final: 0.8675 (m-10) REVERT: j 30 SER cc_start: 0.8831 (m) cc_final: 0.8129 (t) REVERT: j 68 ASN cc_start: 0.8746 (p0) cc_final: 0.8500 (p0) REVERT: j 92 GLN cc_start: 0.9181 (tp40) cc_final: 0.8777 (mt0) REVERT: j 211 MET cc_start: 0.8364 (tpt) cc_final: 0.7329 (tpp) REVERT: k 59 MET cc_start: 0.7853 (ptp) cc_final: 0.7552 (ptt) REVERT: k 84 ASP cc_start: 0.9204 (p0) cc_final: 0.8467 (t0) REVERT: k 110 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8626 (mp0) REVERT: k 137 PHE cc_start: 0.8216 (m-10) cc_final: 0.7591 (m-10) REVERT: k 157 ASP cc_start: 0.8959 (t0) cc_final: 0.8552 (t0) REVERT: k 166 ASP cc_start: 0.7611 (m-30) cc_final: 0.6986 (p0) REVERT: k 168 ARG cc_start: 0.7960 (tpt170) cc_final: 0.6980 (tpt-90) REVERT: k 206 MET cc_start: 0.7514 (ptp) cc_final: 0.7220 (mtp) REVERT: k 229 PHE cc_start: 0.7096 (m-10) cc_final: 0.6884 (m-80) REVERT: l 26 MET cc_start: 0.8949 (mmp) cc_final: 0.8565 (mmm) REVERT: l 73 SER cc_start: 0.8969 (t) cc_final: 0.8414 (p) REVERT: m 94 GLU cc_start: 0.9178 (tp30) cc_final: 0.8799 (tp30) REVERT: n 51 ASP cc_start: 0.8639 (m-30) cc_final: 0.8025 (t0) REVERT: n 84 LYS cc_start: 0.9158 (ttpp) cc_final: 0.8577 (pttm) REVERT: n 94 LEU cc_start: 0.9302 (mt) cc_final: 0.8797 (mt) REVERT: n 116 MET cc_start: 0.8802 (mtp) cc_final: 0.8329 (mmt) REVERT: o 64 GLU cc_start: 0.8328 (tm-30) cc_final: 0.7704 (tm-30) REVERT: o 152 LYS cc_start: 0.9371 (mtpt) cc_final: 0.8893 (mttp) REVERT: p 6 TYR cc_start: 0.9107 (t80) cc_final: 0.8593 (t80) REVERT: p 27 ARG cc_start: 0.8849 (ttt-90) cc_final: 0.8596 (tpt-90) REVERT: p 31 GLN cc_start: 0.9287 (mt0) cc_final: 0.8540 (mt0) REVERT: p 78 GLU cc_start: 0.7963 (mp0) cc_final: 0.6715 (tm-30) REVERT: p 90 MET cc_start: 0.8956 (mmm) cc_final: 0.8456 (mmm) REVERT: p 183 MET cc_start: 0.6854 (tpp) cc_final: 0.6031 (tpp) REVERT: p 204 MET cc_start: 0.8767 (mmp) cc_final: 0.7921 (mmp) REVERT: q 69 MET cc_start: 0.9343 (tpp) cc_final: 0.8797 (tpp) REVERT: q 74 GLU cc_start: 0.8244 (pp20) cc_final: 0.7984 (pp20) REVERT: q 75 LEU cc_start: 0.8759 (mt) cc_final: 0.8400 (tp) REVERT: r 3 THR cc_start: 0.9042 (p) cc_final: 0.8659 (t) REVERT: r 45 MET cc_start: 0.8630 (ptm) cc_final: 0.8426 (ptm) REVERT: r 52 CYS cc_start: 0.8012 (m) cc_final: 0.7793 (m) REVERT: r 67 GLU cc_start: 0.9161 (tt0) cc_final: 0.8657 (tp30) REVERT: r 72 GLU cc_start: 0.9129 (mm-30) cc_final: 0.8813 (mm-30) REVERT: r 100 MET cc_start: 0.8063 (mtm) cc_final: 0.7691 (mtm) REVERT: r 194 ASP cc_start: 0.9374 (t0) cc_final: 0.9019 (t0) REVERT: s 30 SER cc_start: 0.9101 (p) cc_final: 0.8788 (m) REVERT: s 48 ASP cc_start: 0.8592 (p0) cc_final: 0.8099 (p0) REVERT: s 64 LEU cc_start: 0.9596 (tt) cc_final: 0.9382 (mt) REVERT: s 68 ILE cc_start: 0.9670 (pt) cc_final: 0.9336 (pt) REVERT: s 69 GLU cc_start: 0.8858 (mm-30) cc_final: 0.8176 (mm-30) REVERT: s 77 HIS cc_start: 0.8672 (m90) cc_final: 0.8367 (m90) REVERT: s 97 TYR cc_start: 0.9198 (t80) cc_final: 0.8953 (t80) REVERT: s 133 ASP cc_start: 0.8110 (t0) cc_final: 0.7788 (t0) REVERT: s 144 MET cc_start: 0.9160 (mmm) cc_final: 0.8913 (mmm) REVERT: s 198 VAL cc_start: 0.9376 (t) cc_final: 0.9083 (p) REVERT: t 32 SER cc_start: 0.9149 (p) cc_final: 0.8935 (m) REVERT: t 43 MET cc_start: 0.9007 (tmm) cc_final: 0.8096 (tmm) REVERT: t 51 LEU cc_start: 0.9062 (tp) cc_final: 0.8088 (tp) REVERT: t 59 ASP cc_start: 0.8867 (m-30) cc_final: 0.8495 (m-30) REVERT: t 61 GLN cc_start: 0.9463 (mt0) cc_final: 0.8557 (mt0) REVERT: t 127 MET cc_start: 0.8709 (ttp) cc_final: 0.7900 (ttm) REVERT: t 169 VAL cc_start: 0.9692 (p) cc_final: 0.9022 (p) REVERT: t 173 MET cc_start: 0.9263 (mmm) cc_final: 0.8805 (mmm) outliers start: 4 outliers final: 2 residues processed: 1790 average time/residue: 0.8506 time to fit residues: 2667.5051 Evaluate side-chains 1313 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1311 time to evaluate : 9.150 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 1066 optimal weight: 6.9990 chunk 727 optimal weight: 5.9990 chunk 18 optimal weight: 7.9990 chunk 953 optimal weight: 0.9980 chunk 528 optimal weight: 7.9990 chunk 1092 optimal weight: 0.0470 chunk 885 optimal weight: 0.9990 chunk 1 optimal weight: 4.9990 chunk 653 optimal weight: 7.9990 chunk 1149 optimal weight: 2.9990 chunk 323 optimal weight: 10.0000 overall best weight: 2.0084 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 267 ASN ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 488 ASN ** W 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 99 GLN W 422 ASN ** X 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 406 ASN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 86 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN Z 231 GLN Z 235 ASN ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 4 GLN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN C 205 HIS ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 225 HIS F 417 HIS ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 169 ASN ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 97 GLN ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 28 ASN P 93 ASN ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN S 79 ASN ** S 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 33 ASN g 53 GLN i 53 HIS j 94 HIS ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 160 ASN t 89 HIS ** t 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7762 moved from start: 0.5601 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.086 102461 Z= 0.248 Angle : 0.680 15.310 138927 Z= 0.354 Chirality : 0.044 0.203 15975 Planarity : 0.005 0.090 18082 Dihedral : 6.580 161.806 14556 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.04 % Allowed : 8.19 % Favored : 91.77 % Rotamer: Outliers : 0.02 % Allowed : 3.19 % Favored : 96.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.83 (0.07), residues: 13272 helix: -0.32 (0.07), residues: 5897 sheet: -0.52 (0.12), residues: 1869 loop : -2.46 (0.08), residues: 5506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP W 428 HIS 0.012 0.001 HIS c 115 PHE 0.043 0.002 PHE Y 142 TYR 0.023 0.002 TYR a 173 ARG 0.018 0.001 ARG P 203 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1642 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1640 time to evaluate : 9.590 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: U 188 MET cc_start: -0.1008 (ptm) cc_final: -0.1242 (ptt) REVERT: U 375 PHE cc_start: 0.2754 (m-10) cc_final: 0.2503 (m-10) REVERT: U 583 MET cc_start: 0.3937 (mmm) cc_final: 0.3434 (mmt) REVERT: V 100 MET cc_start: 0.4931 (ttm) cc_final: 0.4667 (mmm) REVERT: V 139 MET cc_start: 0.2874 (mpp) cc_final: 0.2672 (mtt) REVERT: V 489 MET cc_start: 0.9185 (tmm) cc_final: 0.8800 (ppp) REVERT: W 129 ARG cc_start: 0.8586 (tpp-160) cc_final: 0.8002 (tpp80) REVERT: W 174 TYR cc_start: 0.8323 (m-80) cc_final: 0.8063 (m-80) REVERT: W 177 MET cc_start: 0.5620 (mmp) cc_final: 0.5175 (mmp) REVERT: W 209 ILE cc_start: 0.8463 (mm) cc_final: 0.8027 (tp) REVERT: W 228 ASN cc_start: 0.9272 (m-40) cc_final: 0.8763 (p0) REVERT: W 326 MET cc_start: 0.8229 (ptp) cc_final: 0.7827 (pmm) REVERT: W 360 GLU cc_start: 0.8665 (tt0) cc_final: 0.8211 (pt0) REVERT: X 170 GLN cc_start: 0.8091 (mm110) cc_final: 0.7192 (mt0) REVERT: X 198 ASN cc_start: 0.7102 (t0) cc_final: 0.6071 (t0) REVERT: X 231 TYR cc_start: 0.8229 (m-10) cc_final: 0.8027 (m-10) REVERT: X 243 ASP cc_start: 0.7448 (t0) cc_final: 0.7078 (t0) REVERT: X 304 LYS cc_start: 0.8297 (pptt) cc_final: 0.8072 (tppt) REVERT: X 318 ILE cc_start: 0.8822 (pt) cc_final: 0.8484 (tp) REVERT: X 322 HIS cc_start: 0.8765 (m-70) cc_final: 0.8448 (m-70) REVERT: X 374 PHE cc_start: 0.7841 (t80) cc_final: 0.7547 (t80) REVERT: X 406 ASN cc_start: 0.8539 (m110) cc_final: 0.8237 (m-40) REVERT: Y 42 MET cc_start: 0.7613 (mmp) cc_final: 0.7218 (mmm) REVERT: Y 50 MET cc_start: 0.8436 (tmm) cc_final: 0.7947 (tmm) REVERT: Y 55 GLU cc_start: 0.6579 (mp0) cc_final: 0.6302 (pt0) REVERT: Y 73 MET cc_start: 0.7306 (ptt) cc_final: 0.7083 (ptm) REVERT: Y 142 PHE cc_start: 0.8338 (m-80) cc_final: 0.8079 (m-80) REVERT: Y 168 ILE cc_start: 0.5959 (mm) cc_final: 0.5719 (mm) REVERT: Z 39 LEU cc_start: 0.9240 (tp) cc_final: 0.8963 (mt) REVERT: Z 46 LYS cc_start: 0.8834 (mmpt) cc_final: 0.8266 (tmtt) REVERT: Z 78 MET cc_start: 0.8522 (mmm) cc_final: 0.8182 (mmm) REVERT: Z 94 TRP cc_start: 0.6264 (p-90) cc_final: 0.5310 (p-90) REVERT: Z 222 ILE cc_start: 0.7190 (mm) cc_final: 0.6944 (pt) REVERT: a 87 MET cc_start: 0.7088 (ptm) cc_final: 0.6350 (ptt) REVERT: a 132 LYS cc_start: 0.8515 (tmtt) cc_final: 0.8275 (ttpt) REVERT: a 349 MET cc_start: 0.8559 (mtm) cc_final: 0.8256 (mmp) REVERT: a 363 MET cc_start: 0.8027 (mmp) cc_final: 0.6659 (mtm) REVERT: b 1 MET cc_start: 0.5403 (mmt) cc_final: 0.5022 (mtt) REVERT: b 7 MET cc_start: 0.7350 (tpt) cc_final: 0.6520 (tmm) REVERT: b 16 MET cc_start: 0.5179 (mmm) cc_final: 0.4925 (mmm) REVERT: b 30 GLN cc_start: 0.7233 (tt0) cc_final: 0.6769 (tt0) REVERT: b 109 ILE cc_start: 0.6997 (mp) cc_final: 0.6751 (mp) REVERT: c 32 TYR cc_start: 0.7987 (m-10) cc_final: 0.7580 (m-80) REVERT: c 61 PHE cc_start: 0.7775 (m-80) cc_final: 0.7358 (p90) REVERT: c 120 CYS cc_start: 0.7628 (m) cc_final: 0.6983 (m) REVERT: c 166 ASN cc_start: 0.8358 (m110) cc_final: 0.7379 (t0) REVERT: d 1 MET cc_start: 0.7603 (tmm) cc_final: 0.7259 (tmm) REVERT: d 34 ASN cc_start: 0.7301 (p0) cc_final: 0.6473 (p0) REVERT: d 73 ARG cc_start: 0.7324 (ttp-170) cc_final: 0.7096 (ttm110) REVERT: d 95 MET cc_start: 0.5832 (tmm) cc_final: 0.5509 (tmm) REVERT: d 191 PHE cc_start: 0.7580 (m-10) cc_final: 0.7369 (m-10) REVERT: f 47 GLU cc_start: -0.0145 (mt-10) cc_final: -0.0346 (mt-10) REVERT: f 267 ARG cc_start: 0.6847 (mtt180) cc_final: 0.6387 (ppt170) REVERT: f 340 MET cc_start: -0.1335 (ttt) cc_final: -0.1705 (ttt) REVERT: f 825 MET cc_start: 0.4556 (ttt) cc_final: 0.3964 (mtt) REVERT: A 88 GLN cc_start: 0.9393 (tp-100) cc_final: 0.8775 (mm-40) REVERT: A 277 ILE cc_start: 0.9481 (pt) cc_final: 0.9171 (mm) REVERT: A 332 MET cc_start: 0.8759 (mtt) cc_final: 0.8535 (mtp) REVERT: A 414 ASN cc_start: 0.8798 (p0) cc_final: 0.7996 (p0) REVERT: B 102 LEU cc_start: 0.8648 (tp) cc_final: 0.8389 (mm) REVERT: B 309 MET cc_start: 0.8533 (mtp) cc_final: 0.8278 (mtp) REVERT: B 381 ASP cc_start: 0.8759 (p0) cc_final: 0.7861 (p0) REVERT: B 385 MET cc_start: 0.8145 (mmm) cc_final: 0.7524 (mmm) REVERT: B 425 ASN cc_start: 0.8655 (t0) cc_final: 0.8315 (t0) REVERT: C 72 TYR cc_start: 0.8062 (m-80) cc_final: 0.7691 (m-80) REVERT: C 288 ASN cc_start: 0.8834 (m-40) cc_final: 0.8543 (t0) REVERT: C 296 ASN cc_start: 0.7077 (p0) cc_final: 0.6380 (t0) REVERT: D 235 PHE cc_start: 0.8767 (m-10) cc_final: 0.8469 (m-80) REVERT: D 246 MET cc_start: 0.8121 (mmp) cc_final: 0.7895 (mmp) REVERT: D 284 GLU cc_start: 0.8425 (mp0) cc_final: 0.7974 (mp0) REVERT: D 295 GLN cc_start: 0.8993 (mm110) cc_final: 0.8724 (mm110) REVERT: D 403 TYR cc_start: 0.8414 (t80) cc_final: 0.8186 (t80) REVERT: E 220 ASN cc_start: 0.9041 (m110) cc_final: 0.8797 (m110) REVERT: E 260 LEU cc_start: 0.9092 (tp) cc_final: 0.8862 (tt) REVERT: E 264 MET cc_start: 0.7841 (mtt) cc_final: 0.7508 (tmm) REVERT: F 121 CYS cc_start: 0.7737 (m) cc_final: 0.7534 (m) REVERT: F 259 MET cc_start: 0.8666 (pmm) cc_final: 0.7920 (pmm) REVERT: F 310 MET cc_start: 0.8552 (tmm) cc_final: 0.8284 (tmm) REVERT: F 366 MET cc_start: 0.8688 (mtt) cc_final: 0.8451 (mtt) REVERT: F 420 TYR cc_start: 0.9234 (m-80) cc_final: 0.8663 (m-80) REVERT: F 425 LEU cc_start: 0.9665 (tt) cc_final: 0.9111 (pp) REVERT: u 4 PHE cc_start: 0.7465 (m-80) cc_final: 0.7099 (m-80) REVERT: G 96 TYR cc_start: 0.8290 (t80) cc_final: 0.7858 (t80) REVERT: G 120 ASP cc_start: 0.9126 (t0) cc_final: 0.8790 (t0) REVERT: G 132 ARG cc_start: 0.8687 (ttp80) cc_final: 0.8241 (ttp-110) REVERT: G 153 LYS cc_start: 0.8945 (ptmt) cc_final: 0.8481 (ptmt) REVERT: G 171 LYS cc_start: 0.9156 (mmtp) cc_final: 0.8755 (mmmt) REVERT: G 201 CYS cc_start: 0.9074 (m) cc_final: 0.8653 (m) REVERT: G 230 LEU cc_start: 0.8017 (tp) cc_final: 0.7770 (tp) REVERT: H 6 TYR cc_start: 0.8866 (m-10) cc_final: 0.8184 (m-80) REVERT: H 74 LEU cc_start: 0.9140 (tt) cc_final: 0.8754 (mp) REVERT: H 83 TYR cc_start: 0.8611 (t80) cc_final: 0.7373 (t80) REVERT: I 9 THR cc_start: 0.8532 (p) cc_final: 0.8019 (t) REVERT: I 70 GLU cc_start: 0.7896 (mp0) cc_final: 0.7657 (mp0) REVERT: I 86 LEU cc_start: 0.9403 (mm) cc_final: 0.8758 (mm) REVERT: I 140 ASP cc_start: 0.9180 (p0) cc_final: 0.8847 (p0) REVERT: I 167 ASN cc_start: 0.8678 (t0) cc_final: 0.8199 (t0) REVERT: I 176 LYS cc_start: 0.8466 (ttmt) cc_final: 0.8221 (pttp) REVERT: I 216 LEU cc_start: 0.9419 (tt) cc_final: 0.8970 (mm) REVERT: I 225 ILE cc_start: 0.8856 (mt) cc_final: 0.8537 (mt) REVERT: J 16 LEU cc_start: 0.9340 (mt) cc_final: 0.8939 (mt) REVERT: J 20 GLU cc_start: 0.8828 (pm20) cc_final: 0.8524 (pp20) REVERT: J 65 LEU cc_start: 0.9537 (mm) cc_final: 0.8964 (tp) REVERT: J 91 CYS cc_start: 0.9491 (p) cc_final: 0.9043 (p) REVERT: J 122 ASN cc_start: 0.8837 (m-40) cc_final: 0.8469 (t0) REVERT: J 132 LEU cc_start: 0.9000 (mm) cc_final: 0.8768 (tp) REVERT: K 59 MET cc_start: 0.7874 (tmm) cc_final: 0.7484 (tmm) REVERT: K 69 GLU cc_start: 0.8252 (mp0) cc_final: 0.7516 (tp30) REVERT: K 90 ASP cc_start: 0.9053 (p0) cc_final: 0.8667 (p0) REVERT: K 103 TYR cc_start: 0.9300 (m-80) cc_final: 0.8963 (m-10) REVERT: K 112 VAL cc_start: 0.9344 (t) cc_final: 0.8944 (t) REVERT: K 189 MET cc_start: 0.9185 (mmp) cc_final: 0.8816 (tpp) REVERT: K 193 GLU cc_start: 0.8917 (pt0) cc_final: 0.8277 (pt0) REVERT: K 217 LEU cc_start: 0.9599 (tp) cc_final: 0.9261 (tp) REVERT: L 9 ASP cc_start: 0.8861 (t70) cc_final: 0.8655 (t70) REVERT: L 24 TYR cc_start: 0.8726 (m-80) cc_final: 0.8348 (m-10) REVERT: L 62 LYS cc_start: 0.9274 (mmtp) cc_final: 0.8813 (mmmm) REVERT: L 73 SER cc_start: 0.8721 (t) cc_final: 0.8444 (t) REVERT: L 88 MET cc_start: 0.8805 (mmp) cc_final: 0.8566 (mmm) REVERT: M 13 THR cc_start: 0.9462 (t) cc_final: 0.9260 (m) REVERT: M 21 PHE cc_start: 0.8662 (m-80) cc_final: 0.7767 (m-10) REVERT: M 150 MET cc_start: 0.7399 (tmm) cc_final: 0.6855 (ttp) REVERT: M 202 ASP cc_start: 0.8033 (p0) cc_final: 0.7708 (p0) REVERT: N 57 ASP cc_start: 0.9071 (p0) cc_final: 0.8852 (p0) REVERT: N 120 MET cc_start: 0.8566 (ppp) cc_final: 0.8325 (ppp) REVERT: N 176 LEU cc_start: 0.9405 (mt) cc_final: 0.9144 (pp) REVERT: O 64 GLU cc_start: 0.8856 (pt0) cc_final: 0.8592 (tt0) REVERT: O 84 LYS cc_start: 0.9336 (ttpp) cc_final: 0.9029 (tttp) REVERT: O 163 ILE cc_start: 0.8210 (mm) cc_final: 0.7918 (mm) REVERT: O 172 ASN cc_start: 0.8860 (m-40) cc_final: 0.8399 (t0) REVERT: P 31 GLN cc_start: 0.9083 (mt0) cc_final: 0.8764 (mp10) REVERT: P 51 ILE cc_start: 0.9187 (pt) cc_final: 0.8949 (pt) REVERT: P 56 LEU cc_start: 0.9084 (tt) cc_final: 0.8504 (tt) REVERT: P 59 ASP cc_start: 0.9353 (m-30) cc_final: 0.8984 (m-30) REVERT: P 97 GLU cc_start: 0.9091 (tm-30) cc_final: 0.8890 (tm-30) REVERT: P 106 GLU cc_start: 0.8573 (pt0) cc_final: 0.8291 (pt0) REVERT: P 171 MET cc_start: 0.9328 (tpp) cc_final: 0.8958 (tpp) REVERT: P 204 MET cc_start: 0.7963 (mmm) cc_final: 0.7464 (mmm) REVERT: Q 54 VAL cc_start: 0.9628 (t) cc_final: 0.9156 (t) REVERT: Q 61 GLN cc_start: 0.9153 (pp30) cc_final: 0.8872 (pp30) REVERT: Q 110 HIS cc_start: 0.8353 (m-70) cc_final: 0.8105 (m-70) REVERT: Q 118 MET cc_start: 0.9315 (tpt) cc_final: 0.8907 (tpp) REVERT: Q 137 PHE cc_start: 0.9122 (m-80) cc_final: 0.8688 (m-80) REVERT: Q 174 ASN cc_start: 0.9399 (t0) cc_final: 0.8966 (t0) REVERT: R 52 CYS cc_start: 0.8928 (m) cc_final: 0.8669 (m) REVERT: R 67 GLU cc_start: 0.8278 (mt-10) cc_final: 0.7940 (mt-10) REVERT: R 74 ILE cc_start: 0.9660 (tp) cc_final: 0.9417 (tp) REVERT: R 115 ASP cc_start: 0.7998 (m-30) cc_final: 0.7616 (m-30) REVERT: S 54 CYS cc_start: 0.8328 (m) cc_final: 0.7348 (p) REVERT: S 68 ILE cc_start: 0.9672 (mm) cc_final: 0.9289 (pt) REVERT: S 73 LYS cc_start: 0.9053 (tppt) cc_final: 0.8665 (tptp) REVERT: S 79 ASN cc_start: 0.8355 (t0) cc_final: 0.8031 (t0) REVERT: S 108 ASN cc_start: 0.9128 (m-40) cc_final: 0.8620 (m110) REVERT: S 145 LEU cc_start: 0.9299 (mt) cc_final: 0.8989 (mt) REVERT: T 25 ASP cc_start: 0.8826 (p0) cc_final: 0.8111 (p0) REVERT: T 61 GLN cc_start: 0.8666 (mt0) cc_final: 0.7943 (tp40) REVERT: T 76 LEU cc_start: 0.9357 (pp) cc_final: 0.8742 (pp) REVERT: T 125 VAL cc_start: 0.9658 (t) cc_final: 0.9187 (t) REVERT: g 39 SER cc_start: 0.9075 (p) cc_final: 0.8793 (t) REVERT: g 69 LEU cc_start: 0.9326 (tp) cc_final: 0.8927 (tp) REVERT: g 86 ASP cc_start: 0.8620 (m-30) cc_final: 0.7751 (m-30) REVERT: g 96 TYR cc_start: 0.8856 (t80) cc_final: 0.8563 (t80) REVERT: g 113 MET cc_start: 0.8913 (mmp) cc_final: 0.8580 (mmm) REVERT: g 125 TYR cc_start: 0.9055 (m-80) cc_final: 0.7923 (m-80) REVERT: g 159 TYR cc_start: 0.8991 (t80) cc_final: 0.8751 (t80) REVERT: g 179 LEU cc_start: 0.9132 (mt) cc_final: 0.8918 (mm) REVERT: h 118 MET cc_start: 0.9376 (ttt) cc_final: 0.9029 (mmm) REVERT: h 123 GLN cc_start: 0.8728 (tt0) cc_final: 0.8294 (tp40) REVERT: h 171 LYS cc_start: 0.9133 (mtpt) cc_final: 0.8659 (mtmm) REVERT: i 103 GLU cc_start: 0.9226 (tt0) cc_final: 0.8915 (tp30) REVERT: i 151 ASP cc_start: 0.8726 (t0) cc_final: 0.8353 (t0) REVERT: i 174 MET cc_start: 0.9013 (ptt) cc_final: 0.8727 (ppp) REVERT: j 12 PRO cc_start: 0.8904 (Cg_exo) cc_final: 0.8701 (Cg_endo) REVERT: j 30 SER cc_start: 0.8959 (m) cc_final: 0.8385 (p) REVERT: j 43 LEU cc_start: 0.8895 (pt) cc_final: 0.8654 (pt) REVERT: j 68 ASN cc_start: 0.8816 (p0) cc_final: 0.8595 (p0) REVERT: j 92 GLN cc_start: 0.9511 (tp40) cc_final: 0.9200 (tt0) REVERT: j 211 MET cc_start: 0.8347 (tpt) cc_final: 0.8124 (tpt) REVERT: k 59 MET cc_start: 0.7928 (ptp) cc_final: 0.7016 (ptp) REVERT: k 84 ASP cc_start: 0.9333 (p0) cc_final: 0.8459 (t0) REVERT: k 95 GLU cc_start: 0.8973 (mp0) cc_final: 0.8469 (mp0) REVERT: k 137 PHE cc_start: 0.8285 (m-10) cc_final: 0.7751 (m-10) REVERT: k 141 LEU cc_start: 0.9120 (mm) cc_final: 0.8819 (mm) REVERT: k 166 ASP cc_start: 0.8102 (m-30) cc_final: 0.7273 (p0) REVERT: k 229 PHE cc_start: 0.7265 (m-10) cc_final: 0.6819 (m-80) REVERT: l 26 MET cc_start: 0.9005 (mmp) cc_final: 0.8607 (mmm) REVERT: l 73 SER cc_start: 0.9035 (t) cc_final: 0.8440 (p) REVERT: m 94 GLU cc_start: 0.9249 (tp30) cc_final: 0.8885 (tp30) REVERT: n 51 ASP cc_start: 0.8653 (m-30) cc_final: 0.8161 (t0) REVERT: n 84 LYS cc_start: 0.9206 (ttpp) cc_final: 0.8978 (pttt) REVERT: n 94 LEU cc_start: 0.9249 (mt) cc_final: 0.8568 (mt) REVERT: o 2 THR cc_start: 0.9336 (m) cc_final: 0.9107 (p) REVERT: o 64 GLU cc_start: 0.8461 (tm-30) cc_final: 0.8058 (tm-30) REVERT: o 84 LYS cc_start: 0.9307 (ttpt) cc_final: 0.8770 (ttmm) REVERT: o 86 MET cc_start: 0.9073 (tmm) cc_final: 0.8838 (tmm) REVERT: o 152 LYS cc_start: 0.9421 (mtpt) cc_final: 0.8891 (mttp) REVERT: p 6 TYR cc_start: 0.9162 (t80) cc_final: 0.8787 (t80) REVERT: p 31 GLN cc_start: 0.9314 (mt0) cc_final: 0.8560 (mt0) REVERT: p 78 GLU cc_start: 0.8124 (mp0) cc_final: 0.7548 (tt0) REVERT: p 90 MET cc_start: 0.8988 (mmm) cc_final: 0.8508 (mmm) REVERT: p 183 MET cc_start: 0.7107 (tpp) cc_final: 0.6246 (tpt) REVERT: p 204 MET cc_start: 0.8635 (mmp) cc_final: 0.7795 (mmp) REVERT: q 69 MET cc_start: 0.9417 (tpp) cc_final: 0.8789 (tpp) REVERT: q 75 LEU cc_start: 0.8893 (mt) cc_final: 0.8255 (tp) REVERT: r 2 THR cc_start: 0.8809 (m) cc_final: 0.8597 (m) REVERT: r 3 THR cc_start: 0.9124 (p) cc_final: 0.8657 (t) REVERT: r 52 CYS cc_start: 0.8118 (m) cc_final: 0.7838 (m) REVERT: r 67 GLU cc_start: 0.9153 (tt0) cc_final: 0.8566 (tp30) REVERT: r 81 LYS cc_start: 0.9575 (tptm) cc_final: 0.9197 (ttpp) REVERT: r 100 MET cc_start: 0.8176 (mtm) cc_final: 0.7716 (mtm) REVERT: r 167 ASP cc_start: 0.8590 (t0) cc_final: 0.8358 (t0) REVERT: r 194 ASP cc_start: 0.9190 (t0) cc_final: 0.8845 (t0) REVERT: s 30 SER cc_start: 0.9173 (p) cc_final: 0.8771 (m) REVERT: s 48 ASP cc_start: 0.8614 (p0) cc_final: 0.8111 (p0) REVERT: s 77 HIS cc_start: 0.8721 (m90) cc_final: 0.8109 (m-70) REVERT: s 97 TYR cc_start: 0.9164 (t80) cc_final: 0.8934 (t80) REVERT: s 133 ASP cc_start: 0.8255 (t0) cc_final: 0.7982 (t0) REVERT: s 144 MET cc_start: 0.9063 (mmm) cc_final: 0.8782 (mmm) REVERT: s 193 LEU cc_start: 0.9212 (tp) cc_final: 0.8940 (tp) REVERT: s 198 VAL cc_start: 0.9327 (t) cc_final: 0.9069 (p) REVERT: t 43 MET cc_start: 0.9112 (tmm) cc_final: 0.8486 (tmm) REVERT: t 51 LEU cc_start: 0.9156 (tp) cc_final: 0.8528 (tt) REVERT: t 103 MET cc_start: 0.8558 (tpp) cc_final: 0.8334 (tpt) REVERT: t 127 MET cc_start: 0.8843 (ttp) cc_final: 0.7991 (ttm) REVERT: t 169 VAL cc_start: 0.9699 (p) cc_final: 0.9206 (m) REVERT: t 173 MET cc_start: 0.9238 (mmm) cc_final: 0.8805 (mmm) REVERT: t 200 GLU cc_start: 0.7033 (tt0) cc_final: 0.6775 (tt0) outliers start: 2 outliers final: 1 residues processed: 1641 average time/residue: 0.8633 time to fit residues: 2488.9852 Evaluate side-chains 1226 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1225 time to evaluate : 9.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 430 optimal weight: 9.9990 chunk 1153 optimal weight: 0.9990 chunk 253 optimal weight: 10.0000 chunk 751 optimal weight: 2.9990 chunk 316 optimal weight: 5.9990 chunk 1281 optimal weight: 2.9990 chunk 1064 optimal weight: 6.9990 chunk 593 optimal weight: 0.9990 chunk 106 optimal weight: 0.0170 chunk 424 optimal weight: 0.9990 chunk 673 optimal weight: 3.9990 overall best weight: 1.2026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 79 ASN ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 401 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 488 ASN W 86 ASN W 422 ASN ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 334 ASN X 406 ASN ** Y 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 291 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 363 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN Z 231 GLN Z 235 ASN ** b 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 135 HIS ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 62 GLN S 79 ASN ** S 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 188 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7739 moved from start: 0.5857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 102461 Z= 0.185 Angle : 0.638 17.026 138927 Z= 0.328 Chirality : 0.044 0.273 15975 Planarity : 0.004 0.089 18082 Dihedral : 6.360 163.584 14556 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 13.44 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.50 % Favored : 92.47 % Rotamer: Outliers : 0.03 % Allowed : 2.35 % Favored : 97.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.58 (0.07), residues: 13272 helix: -0.06 (0.07), residues: 5885 sheet: -0.44 (0.12), residues: 1879 loop : -2.37 (0.08), residues: 5508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP W 428 HIS 0.019 0.001 HIS Y 291 PHE 0.033 0.001 PHE Y 142 TYR 0.029 0.001 TYR p 147 ARG 0.012 0.000 ARG P 203 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1664 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1661 time to evaluate : 9.373 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: U 583 MET cc_start: 0.4249 (mmm) cc_final: 0.3750 (mmt) REVERT: U 675 MET cc_start: 0.7165 (ptp) cc_final: 0.6768 (ptp) REVERT: V 100 MET cc_start: 0.4933 (ttm) cc_final: 0.4678 (mmm) REVERT: V 489 MET cc_start: 0.9189 (tmm) cc_final: 0.8805 (ppp) REVERT: W 60 MET cc_start: 0.7017 (mpp) cc_final: 0.6746 (mmm) REVERT: W 73 MET cc_start: 0.4214 (ptp) cc_final: 0.3512 (pmm) REVERT: W 94 ARG cc_start: 0.7557 (mmp80) cc_final: 0.7286 (mmp-170) REVERT: W 129 ARG cc_start: 0.8492 (tpp-160) cc_final: 0.7899 (tpp80) REVERT: W 177 MET cc_start: 0.5659 (mmp) cc_final: 0.5076 (mmp) REVERT: W 209 ILE cc_start: 0.8300 (mm) cc_final: 0.7769 (tp) REVERT: W 228 ASN cc_start: 0.9236 (m-40) cc_final: 0.8752 (p0) REVERT: W 326 MET cc_start: 0.8191 (ptp) cc_final: 0.7802 (pmm) REVERT: W 360 GLU cc_start: 0.8684 (tt0) cc_final: 0.8190 (pt0) REVERT: W 366 MET cc_start: 0.8235 (tpt) cc_final: 0.7998 (tpp) REVERT: X 170 GLN cc_start: 0.8045 (mm110) cc_final: 0.7214 (mt0) REVERT: X 198 ASN cc_start: 0.7277 (t0) cc_final: 0.6285 (t0) REVERT: X 243 ASP cc_start: 0.7513 (t0) cc_final: 0.7155 (t0) REVERT: X 294 SER cc_start: 0.8510 (p) cc_final: 0.8206 (p) REVERT: X 304 LYS cc_start: 0.8258 (pptt) cc_final: 0.8046 (tppt) REVERT: X 318 ILE cc_start: 0.8845 (pt) cc_final: 0.8502 (tp) REVERT: X 322 HIS cc_start: 0.8866 (m-70) cc_final: 0.8462 (m-70) REVERT: X 374 PHE cc_start: 0.7897 (t80) cc_final: 0.7616 (t80) REVERT: X 406 ASN cc_start: 0.8722 (m-40) cc_final: 0.8374 (m-40) REVERT: Y 42 MET cc_start: 0.7616 (mmp) cc_final: 0.7219 (mmm) REVERT: Y 50 MET cc_start: 0.8571 (tmm) cc_final: 0.8101 (tmm) REVERT: Y 55 GLU cc_start: 0.6527 (mp0) cc_final: 0.6256 (pt0) REVERT: Y 142 PHE cc_start: 0.8389 (m-80) cc_final: 0.8098 (m-80) REVERT: Y 364 TRP cc_start: 0.7367 (p-90) cc_final: 0.6479 (p-90) REVERT: Z 39 LEU cc_start: 0.9243 (tp) cc_final: 0.9003 (mt) REVERT: Z 46 LYS cc_start: 0.8807 (mmpt) cc_final: 0.8256 (tmtt) REVERT: Z 78 MET cc_start: 0.8546 (mmm) cc_final: 0.8129 (mmm) REVERT: Z 94 TRP cc_start: 0.6042 (p-90) cc_final: 0.5731 (p-90) REVERT: Z 222 ILE cc_start: 0.7175 (mm) cc_final: 0.6920 (pt) REVERT: Z 242 LEU cc_start: 0.9334 (pp) cc_final: 0.8962 (mt) REVERT: a 87 MET cc_start: 0.7057 (ptm) cc_final: 0.6337 (ptt) REVERT: a 97 LEU cc_start: 0.7518 (pp) cc_final: 0.6992 (tp) REVERT: a 102 GLU cc_start: 0.8128 (pt0) cc_final: 0.7808 (pt0) REVERT: a 136 GLU cc_start: 0.8645 (mt-10) cc_final: 0.8412 (pt0) REVERT: a 349 MET cc_start: 0.8572 (mtm) cc_final: 0.8313 (mmp) REVERT: a 363 MET cc_start: 0.8025 (mmp) cc_final: 0.6660 (mtm) REVERT: b 1 MET cc_start: 0.5465 (mmt) cc_final: 0.5023 (mtt) REVERT: b 7 MET cc_start: 0.7355 (tpt) cc_final: 0.6546 (tmm) REVERT: b 16 MET cc_start: 0.4958 (mmm) cc_final: 0.4665 (mmm) REVERT: b 30 GLN cc_start: 0.7162 (tt0) cc_final: 0.6757 (tt0) REVERT: b 109 ILE cc_start: 0.7033 (mp) cc_final: 0.6477 (mp) REVERT: c 32 TYR cc_start: 0.7940 (m-10) cc_final: 0.7544 (m-80) REVERT: c 61 PHE cc_start: 0.7648 (m-80) cc_final: 0.7222 (p90) REVERT: c 120 CYS cc_start: 0.7352 (m) cc_final: 0.6803 (m) REVERT: c 166 ASN cc_start: 0.8261 (m110) cc_final: 0.7268 (t0) REVERT: d 34 ASN cc_start: 0.7246 (p0) cc_final: 0.6435 (p0) REVERT: d 95 MET cc_start: 0.5881 (tmm) cc_final: 0.5554 (tmm) REVERT: d 191 PHE cc_start: 0.7557 (m-10) cc_final: 0.7353 (m-10) REVERT: f 47 GLU cc_start: -0.0115 (mt-10) cc_final: -0.0333 (mt-10) REVERT: f 267 ARG cc_start: 0.6845 (mtt180) cc_final: 0.6392 (ppt170) REVERT: f 340 MET cc_start: -0.0832 (ttt) cc_final: -0.1110 (ttt) REVERT: f 825 MET cc_start: 0.4452 (ttt) cc_final: 0.3934 (mtt) REVERT: A 88 GLN cc_start: 0.9376 (tp-100) cc_final: 0.8759 (mm-40) REVERT: A 277 ILE cc_start: 0.9420 (pt) cc_final: 0.9160 (mm) REVERT: A 332 MET cc_start: 0.8692 (mtt) cc_final: 0.8483 (mtp) REVERT: A 414 ASN cc_start: 0.8798 (p0) cc_final: 0.7958 (p0) REVERT: B 93 GLU cc_start: 0.9190 (tp30) cc_final: 0.8930 (tp30) REVERT: B 102 LEU cc_start: 0.8617 (tp) cc_final: 0.8392 (mm) REVERT: B 309 MET cc_start: 0.8540 (mtp) cc_final: 0.8300 (mtp) REVERT: B 381 ASP cc_start: 0.8759 (p0) cc_final: 0.7841 (p0) REVERT: B 385 MET cc_start: 0.8141 (mmm) cc_final: 0.7503 (mmm) REVERT: B 425 ASN cc_start: 0.8585 (t0) cc_final: 0.8221 (t0) REVERT: C 138 MET cc_start: 0.8833 (mpp) cc_final: 0.8593 (mpp) REVERT: C 288 ASN cc_start: 0.8788 (m-40) cc_final: 0.8517 (t0) REVERT: D 235 PHE cc_start: 0.8723 (m-10) cc_final: 0.8413 (m-80) REVERT: D 246 MET cc_start: 0.8145 (mmp) cc_final: 0.7923 (mmp) REVERT: D 284 GLU cc_start: 0.8433 (mp0) cc_final: 0.8039 (mp0) REVERT: D 286 GLN cc_start: 0.7118 (tt0) cc_final: 0.6886 (tt0) REVERT: D 295 GLN cc_start: 0.8978 (mm110) cc_final: 0.8705 (mm110) REVERT: D 296 MET cc_start: 0.8129 (tpp) cc_final: 0.6891 (ptp) REVERT: D 403 TYR cc_start: 0.8364 (t80) cc_final: 0.8163 (t80) REVERT: E 1 MET cc_start: 0.1900 (pmm) cc_final: 0.1611 (ptt) REVERT: E 220 ASN cc_start: 0.9036 (m110) cc_final: 0.8813 (m110) REVERT: E 260 LEU cc_start: 0.9095 (tp) cc_final: 0.8831 (tt) REVERT: E 264 MET cc_start: 0.7782 (mtt) cc_final: 0.7494 (tmm) REVERT: F 121 CYS cc_start: 0.7954 (m) cc_final: 0.7736 (m) REVERT: F 259 MET cc_start: 0.8638 (pmm) cc_final: 0.8082 (pmm) REVERT: F 310 MET cc_start: 0.8499 (tmm) cc_final: 0.8223 (tmm) REVERT: F 366 MET cc_start: 0.8699 (mtt) cc_final: 0.8450 (mtt) REVERT: F 373 MET cc_start: 0.7910 (mpp) cc_final: 0.7681 (mpp) REVERT: F 420 TYR cc_start: 0.9182 (m-80) cc_final: 0.8615 (m-80) REVERT: u 4 PHE cc_start: 0.7379 (m-80) cc_final: 0.6997 (m-80) REVERT: G 54 LYS cc_start: 0.8547 (pttm) cc_final: 0.8249 (ptmm) REVERT: G 96 TYR cc_start: 0.8197 (t80) cc_final: 0.7843 (t80) REVERT: G 120 ASP cc_start: 0.9029 (t0) cc_final: 0.8747 (t0) REVERT: G 153 LYS cc_start: 0.8901 (ptmt) cc_final: 0.8429 (ptmm) REVERT: G 171 LYS cc_start: 0.9123 (mmtp) cc_final: 0.8729 (mmmt) REVERT: G 201 CYS cc_start: 0.9172 (m) cc_final: 0.8786 (m) REVERT: H 74 LEU cc_start: 0.9082 (tt) cc_final: 0.8789 (pp) REVERT: H 83 TYR cc_start: 0.8430 (t80) cc_final: 0.7231 (t80) REVERT: H 218 PHE cc_start: 0.9316 (t80) cc_final: 0.9028 (t80) REVERT: I 140 ASP cc_start: 0.9160 (p0) cc_final: 0.8826 (p0) REVERT: I 167 ASN cc_start: 0.8648 (t0) cc_final: 0.8125 (t0) REVERT: I 176 LYS cc_start: 0.8557 (ttmt) cc_final: 0.8207 (pttp) REVERT: I 216 LEU cc_start: 0.9426 (tt) cc_final: 0.8954 (mm) REVERT: I 225 ILE cc_start: 0.8813 (mt) cc_final: 0.8531 (mt) REVERT: J 65 LEU cc_start: 0.9508 (mm) cc_final: 0.8936 (tp) REVERT: J 91 CYS cc_start: 0.9479 (p) cc_final: 0.8986 (p) REVERT: J 122 ASN cc_start: 0.8468 (m-40) cc_final: 0.8156 (t0) REVERT: K 78 MET cc_start: 0.8012 (ppp) cc_final: 0.7575 (ppp) REVERT: K 103 TYR cc_start: 0.9216 (m-80) cc_final: 0.8818 (m-10) REVERT: K 189 MET cc_start: 0.9149 (mmp) cc_final: 0.8880 (tpp) REVERT: K 193 GLU cc_start: 0.8836 (pt0) cc_final: 0.8449 (pt0) REVERT: K 217 LEU cc_start: 0.9576 (tp) cc_final: 0.9276 (tp) REVERT: L 24 TYR cc_start: 0.8732 (m-10) cc_final: 0.8395 (m-10) REVERT: L 62 LYS cc_start: 0.9282 (mmtp) cc_final: 0.8983 (mmmm) REVERT: M 150 MET cc_start: 0.7819 (tmm) cc_final: 0.7187 (ttp) REVERT: M 202 ASP cc_start: 0.8034 (p0) cc_final: 0.7657 (p0) REVERT: N 57 ASP cc_start: 0.9051 (p0) cc_final: 0.8822 (p0) REVERT: N 106 GLN cc_start: 0.8947 (mp10) cc_final: 0.8693 (mp10) REVERT: N 134 TYR cc_start: 0.8994 (m-10) cc_final: 0.8750 (m-10) REVERT: O 84 LYS cc_start: 0.9295 (ttpp) cc_final: 0.8954 (tttp) REVERT: O 172 ASN cc_start: 0.8844 (m-40) cc_final: 0.8442 (t0) REVERT: P 56 LEU cc_start: 0.8942 (tt) cc_final: 0.8405 (tt) REVERT: P 59 ASP cc_start: 0.9281 (m-30) cc_final: 0.8991 (m-30) REVERT: P 97 GLU cc_start: 0.9070 (tm-30) cc_final: 0.8846 (tm-30) REVERT: Q 18 ASP cc_start: 0.8568 (t0) cc_final: 0.8358 (t70) REVERT: Q 38 MET cc_start: 0.9128 (mpp) cc_final: 0.8886 (mpp) REVERT: Q 44 LEU cc_start: 0.9063 (tp) cc_final: 0.8576 (tt) REVERT: Q 54 VAL cc_start: 0.9588 (t) cc_final: 0.9130 (t) REVERT: Q 61 GLN cc_start: 0.9202 (pp30) cc_final: 0.8896 (pp30) REVERT: Q 62 LYS cc_start: 0.9714 (tmmt) cc_final: 0.9488 (ttpp) REVERT: Q 82 ASN cc_start: 0.9422 (m-40) cc_final: 0.8534 (m-40) REVERT: Q 110 HIS cc_start: 0.8335 (m-70) cc_final: 0.8100 (m-70) REVERT: Q 118 MET cc_start: 0.9100 (tpt) cc_final: 0.8744 (mmm) REVERT: Q 137 PHE cc_start: 0.9047 (m-80) cc_final: 0.8816 (m-80) REVERT: Q 168 GLN cc_start: 0.8658 (tp-100) cc_final: 0.8386 (tp40) REVERT: Q 174 ASN cc_start: 0.9384 (t0) cc_final: 0.9110 (t0) REVERT: Q 178 PHE cc_start: 0.9150 (m-80) cc_final: 0.8843 (m-10) REVERT: R 61 ARG cc_start: 0.8860 (ptm-80) cc_final: 0.8547 (ttp80) REVERT: R 74 ILE cc_start: 0.9615 (tp) cc_final: 0.9274 (tp) REVERT: R 117 GLU cc_start: 0.9031 (pm20) cc_final: 0.8830 (mp0) REVERT: S 54 CYS cc_start: 0.8418 (m) cc_final: 0.7475 (p) REVERT: S 73 LYS cc_start: 0.9064 (tppt) cc_final: 0.8750 (tptp) REVERT: S 108 ASN cc_start: 0.8989 (m-40) cc_final: 0.8573 (m110) REVERT: S 129 SER cc_start: 0.9200 (t) cc_final: 0.8973 (p) REVERT: T 25 ASP cc_start: 0.8864 (p0) cc_final: 0.8088 (p0) REVERT: T 59 ASP cc_start: 0.8969 (m-30) cc_final: 0.8750 (m-30) REVERT: T 61 GLN cc_start: 0.8780 (mt0) cc_final: 0.8118 (tp40) REVERT: T 69 GLN cc_start: 0.9219 (pp30) cc_final: 0.8453 (tp-100) REVERT: T 70 MET cc_start: 0.9330 (mtp) cc_final: 0.8773 (mmp) REVERT: T 125 VAL cc_start: 0.9615 (t) cc_final: 0.9337 (t) REVERT: g 39 SER cc_start: 0.9170 (p) cc_final: 0.8804 (t) REVERT: g 86 ASP cc_start: 0.8527 (m-30) cc_final: 0.7722 (m-30) REVERT: g 113 MET cc_start: 0.8906 (mmp) cc_final: 0.8622 (mmm) REVERT: g 125 TYR cc_start: 0.8979 (m-80) cc_final: 0.7894 (m-80) REVERT: g 138 MET cc_start: 0.9060 (mmm) cc_final: 0.8650 (mmm) REVERT: g 179 LEU cc_start: 0.9122 (mt) cc_final: 0.8894 (mm) REVERT: g 209 ASP cc_start: 0.6845 (m-30) cc_final: 0.6188 (t0) REVERT: h 118 MET cc_start: 0.9362 (ttt) cc_final: 0.9027 (mmm) REVERT: h 123 GLN cc_start: 0.8753 (tt0) cc_final: 0.8326 (tp40) REVERT: h 171 LYS cc_start: 0.9108 (mtpt) cc_final: 0.8646 (mtmm) REVERT: i 90 LEU cc_start: 0.9373 (pt) cc_final: 0.9131 (pt) REVERT: i 103 GLU cc_start: 0.9271 (tt0) cc_final: 0.8982 (tp30) REVERT: i 105 ILE cc_start: 0.8978 (tt) cc_final: 0.8752 (tt) REVERT: i 107 CYS cc_start: 0.9160 (m) cc_final: 0.8139 (p) REVERT: i 114 LEU cc_start: 0.9102 (mt) cc_final: 0.8775 (pp) REVERT: i 151 ASP cc_start: 0.8686 (t0) cc_final: 0.8399 (t0) REVERT: j 12 PRO cc_start: 0.8878 (Cg_exo) cc_final: 0.8674 (Cg_endo) REVERT: j 30 SER cc_start: 0.8970 (m) cc_final: 0.8278 (p) REVERT: j 68 ASN cc_start: 0.8863 (p0) cc_final: 0.8634 (p0) REVERT: j 92 GLN cc_start: 0.9441 (tp40) cc_final: 0.9130 (tt0) REVERT: j 211 MET cc_start: 0.8361 (tpt) cc_final: 0.7239 (tpp) REVERT: k 59 MET cc_start: 0.7833 (ptp) cc_final: 0.6970 (ptp) REVERT: k 84 ASP cc_start: 0.9223 (p0) cc_final: 0.8304 (t0) REVERT: k 95 GLU cc_start: 0.8774 (mp0) cc_final: 0.8512 (mp0) REVERT: k 166 ASP cc_start: 0.8055 (m-30) cc_final: 0.7227 (p0) REVERT: k 206 MET cc_start: 0.7446 (mtp) cc_final: 0.7201 (mtp) REVERT: k 228 MET cc_start: 0.9291 (ppp) cc_final: 0.8699 (ppp) REVERT: k 229 PHE cc_start: 0.7441 (m-10) cc_final: 0.6596 (m-10) REVERT: l 26 MET cc_start: 0.8930 (mmp) cc_final: 0.8504 (mmm) REVERT: l 73 SER cc_start: 0.8978 (t) cc_final: 0.8320 (p) REVERT: m 94 GLU cc_start: 0.9258 (tp30) cc_final: 0.8876 (tp30) REVERT: n 26 ILE cc_start: 0.9593 (mm) cc_final: 0.9370 (mm) REVERT: n 51 ASP cc_start: 0.8703 (m-30) cc_final: 0.8204 (t0) REVERT: n 84 LYS cc_start: 0.9169 (ttpp) cc_final: 0.8879 (ttpp) REVERT: n 94 LEU cc_start: 0.9226 (mt) cc_final: 0.8652 (mt) REVERT: n 116 MET cc_start: 0.8283 (mmt) cc_final: 0.8029 (mmt) REVERT: o 2 THR cc_start: 0.9307 (m) cc_final: 0.9081 (p) REVERT: o 64 GLU cc_start: 0.8471 (tm-30) cc_final: 0.7811 (tm-30) REVERT: o 84 LYS cc_start: 0.9347 (ttpt) cc_final: 0.8589 (ttmt) REVERT: o 152 LYS cc_start: 0.9389 (mtpt) cc_final: 0.8911 (mttp) REVERT: p 6 TYR cc_start: 0.9135 (t80) cc_final: 0.8716 (t80) REVERT: p 27 ARG cc_start: 0.9261 (ttt-90) cc_final: 0.8789 (ttp80) REVERT: p 31 GLN cc_start: 0.9282 (mt0) cc_final: 0.8697 (mt0) REVERT: p 90 MET cc_start: 0.8935 (mmm) cc_final: 0.8478 (mmm) REVERT: p 183 MET cc_start: 0.7096 (tpp) cc_final: 0.6750 (tpt) REVERT: p 204 MET cc_start: 0.8717 (mmp) cc_final: 0.8272 (mmm) REVERT: q 8 GLN cc_start: 0.8416 (tm-30) cc_final: 0.8035 (tm-30) REVERT: q 69 MET cc_start: 0.9410 (tpp) cc_final: 0.8832 (tpp) REVERT: q 74 GLU cc_start: 0.8284 (pp20) cc_final: 0.8068 (pp20) REVERT: q 75 LEU cc_start: 0.8919 (mt) cc_final: 0.8285 (tp) REVERT: r 3 THR cc_start: 0.9096 (p) cc_final: 0.8019 (t) REVERT: r 45 MET cc_start: 0.8607 (ptm) cc_final: 0.8381 (ptt) REVERT: r 67 GLU cc_start: 0.9128 (tt0) cc_final: 0.8548 (tp30) REVERT: r 81 LYS cc_start: 0.9579 (tptm) cc_final: 0.9219 (ttpp) REVERT: r 93 MET cc_start: 0.8643 (mpp) cc_final: 0.8231 (mpp) REVERT: r 100 MET cc_start: 0.8219 (mtm) cc_final: 0.7168 (mpp) REVERT: s 30 SER cc_start: 0.9098 (p) cc_final: 0.8691 (t) REVERT: s 48 ASP cc_start: 0.8646 (p0) cc_final: 0.8195 (p0) REVERT: s 77 HIS cc_start: 0.8651 (m90) cc_final: 0.8110 (m-70) REVERT: s 97 TYR cc_start: 0.9160 (t80) cc_final: 0.8918 (t80) REVERT: s 133 ASP cc_start: 0.8167 (t0) cc_final: 0.7946 (t0) REVERT: s 144 MET cc_start: 0.9205 (mmm) cc_final: 0.8919 (mmm) REVERT: s 158 MET cc_start: 0.6616 (pmm) cc_final: 0.6331 (pmm) REVERT: s 198 VAL cc_start: 0.9320 (t) cc_final: 0.9112 (p) REVERT: t 43 MET cc_start: 0.9119 (tmm) cc_final: 0.8626 (tmm) REVERT: t 50 MET cc_start: 0.8178 (ppp) cc_final: 0.7972 (ppp) REVERT: t 51 LEU cc_start: 0.9273 (tp) cc_final: 0.8586 (tt) REVERT: t 59 ASP cc_start: 0.9011 (m-30) cc_final: 0.8740 (m-30) REVERT: t 70 MET cc_start: 0.9088 (ttt) cc_final: 0.8058 (tmm) REVERT: t 96 MET cc_start: 0.8888 (tpt) cc_final: 0.8646 (mmm) REVERT: t 106 LEU cc_start: 0.8489 (mp) cc_final: 0.8070 (mp) REVERT: t 110 MET cc_start: 0.9101 (mpp) cc_final: 0.8741 (mpp) REVERT: t 126 ASP cc_start: 0.8874 (t70) cc_final: 0.8662 (t70) REVERT: t 127 MET cc_start: 0.8818 (ttp) cc_final: 0.8051 (ttm) REVERT: t 169 VAL cc_start: 0.9644 (p) cc_final: 0.9024 (p) REVERT: t 173 MET cc_start: 0.9213 (mmm) cc_final: 0.8775 (mmm) outliers start: 3 outliers final: 3 residues processed: 1663 average time/residue: 0.8703 time to fit residues: 2547.6505 Evaluate side-chains 1235 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1232 time to evaluate : 9.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 1236 optimal weight: 0.8980 chunk 144 optimal weight: 0.6980 chunk 730 optimal weight: 0.5980 chunk 936 optimal weight: 7.9990 chunk 725 optimal weight: 3.9990 chunk 1079 optimal weight: 8.9990 chunk 715 optimal weight: 0.9980 chunk 1277 optimal weight: 0.0870 chunk 799 optimal weight: 0.8980 chunk 778 optimal weight: 6.9990 chunk 589 optimal weight: 3.9990 overall best weight: 0.6358 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 488 ASN W 422 ASN ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 334 ASN Y 291 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN Z 231 GLN Z 235 ASN ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN C 337 ASN H 21 GLN ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 169 ASN ** I 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN R 162 GLN S 79 ASN ** S 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 147 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 227 HIS l 4 ASN ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7716 moved from start: 0.6031 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 102461 Z= 0.161 Angle : 0.633 17.419 138927 Z= 0.323 Chirality : 0.044 0.284 15975 Planarity : 0.004 0.076 18082 Dihedral : 6.177 164.822 14556 Min Nonbonded Distance : 1.936 Molprobity Statistics. All-atom Clashscore : 12.41 Ramachandran Plot: Outliers : 0.04 % Allowed : 7.31 % Favored : 92.65 % Rotamer: Outliers : 0.02 % Allowed : 1.51 % Favored : 98.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.42 (0.07), residues: 13272 helix: 0.08 (0.07), residues: 5895 sheet: -0.37 (0.12), residues: 1870 loop : -2.29 (0.08), residues: 5507 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP W 428 HIS 0.008 0.001 HIS l 65 PHE 0.028 0.001 PHE Y 142 TYR 0.029 0.001 TYR p 147 ARG 0.013 0.000 ARG H 220 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1654 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1652 time to evaluate : 9.329 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 188 MET cc_start: -0.2507 (ptm) cc_final: -0.2989 (ttp) REVERT: U 583 MET cc_start: 0.4440 (mmm) cc_final: 0.3897 (mmt) REVERT: U 675 MET cc_start: 0.7149 (ptp) cc_final: 0.6768 (ptp) REVERT: U 685 GLN cc_start: 0.6921 (tm-30) cc_final: 0.6626 (tm-30) REVERT: V 100 MET cc_start: 0.4854 (ttm) cc_final: 0.4600 (mmm) REVERT: V 489 MET cc_start: 0.9112 (tmm) cc_final: 0.8886 (ppp) REVERT: W 60 MET cc_start: 0.7075 (mpp) cc_final: 0.6789 (mmm) REVERT: W 129 ARG cc_start: 0.8495 (tpp-160) cc_final: 0.7919 (tpp80) REVERT: W 177 MET cc_start: 0.5588 (mmp) cc_final: 0.5021 (mmp) REVERT: W 209 ILE cc_start: 0.8207 (mm) cc_final: 0.7752 (tp) REVERT: W 228 ASN cc_start: 0.9222 (m-40) cc_final: 0.8724 (p0) REVERT: W 360 GLU cc_start: 0.8488 (tt0) cc_final: 0.8099 (pt0) REVERT: X 143 TYR cc_start: 0.7448 (m-80) cc_final: 0.6846 (m-10) REVERT: X 170 GLN cc_start: 0.8034 (mm110) cc_final: 0.7191 (mt0) REVERT: X 198 ASN cc_start: 0.7245 (t0) cc_final: 0.6250 (t0) REVERT: X 243 ASP cc_start: 0.7493 (t0) cc_final: 0.7054 (t0) REVERT: X 318 ILE cc_start: 0.8830 (pt) cc_final: 0.8537 (tp) REVERT: X 322 HIS cc_start: 0.8793 (m-70) cc_final: 0.8513 (m-70) REVERT: X 368 MET cc_start: 0.8328 (tmm) cc_final: 0.7987 (tmm) REVERT: X 374 PHE cc_start: 0.8017 (t80) cc_final: 0.7710 (t80) REVERT: X 406 ASN cc_start: 0.8622 (m-40) cc_final: 0.8295 (m-40) REVERT: Y 42 MET cc_start: 0.7721 (mmp) cc_final: 0.7306 (mmm) REVERT: Y 50 MET cc_start: 0.8413 (tmm) cc_final: 0.7899 (tmm) REVERT: Y 55 GLU cc_start: 0.6588 (mp0) cc_final: 0.6352 (pt0) REVERT: Y 142 PHE cc_start: 0.8301 (m-80) cc_final: 0.7978 (m-80) REVERT: Y 364 TRP cc_start: 0.7392 (p-90) cc_final: 0.6589 (p-90) REVERT: Z 39 LEU cc_start: 0.9245 (tp) cc_final: 0.8979 (mt) REVERT: Z 46 LYS cc_start: 0.8788 (mmpt) cc_final: 0.8277 (tmtt) REVERT: Z 78 MET cc_start: 0.8546 (mmm) cc_final: 0.8284 (mmm) REVERT: Z 94 TRP cc_start: 0.5966 (p-90) cc_final: 0.5328 (p-90) REVERT: Z 222 ILE cc_start: 0.7119 (mm) cc_final: 0.6851 (pt) REVERT: a 87 MET cc_start: 0.7003 (ptm) cc_final: 0.6418 (ptt) REVERT: a 97 LEU cc_start: 0.7514 (pp) cc_final: 0.7016 (tp) REVERT: a 136 GLU cc_start: 0.8678 (mt-10) cc_final: 0.8451 (pt0) REVERT: a 349 MET cc_start: 0.8526 (mtm) cc_final: 0.8223 (mmp) REVERT: b 7 MET cc_start: 0.7328 (tpt) cc_final: 0.6579 (tmm) REVERT: b 16 MET cc_start: 0.4683 (mmm) cc_final: 0.4482 (mmm) REVERT: b 109 ILE cc_start: 0.6731 (mp) cc_final: 0.6454 (mp) REVERT: c 32 TYR cc_start: 0.7786 (m-10) cc_final: 0.7393 (m-80) REVERT: c 61 PHE cc_start: 0.7603 (m-80) cc_final: 0.7152 (p90) REVERT: c 120 CYS cc_start: 0.7330 (m) cc_final: 0.6734 (m) REVERT: c 144 VAL cc_start: 0.7198 (t) cc_final: 0.6938 (t) REVERT: c 166 ASN cc_start: 0.8290 (m110) cc_final: 0.7364 (t0) REVERT: d 34 ASN cc_start: 0.7316 (p0) cc_final: 0.6450 (p0) REVERT: d 95 MET cc_start: 0.5880 (tmm) cc_final: 0.5561 (tmm) REVERT: d 191 PHE cc_start: 0.7550 (m-10) cc_final: 0.7292 (m-10) REVERT: f 47 GLU cc_start: -0.0170 (mt-10) cc_final: -0.0373 (mt-10) REVERT: f 113 MET cc_start: 0.2848 (mpp) cc_final: 0.1762 (pmm) REVERT: f 267 ARG cc_start: 0.6833 (mtt180) cc_final: 0.6383 (ppt170) REVERT: f 340 MET cc_start: -0.0426 (ttt) cc_final: -0.0715 (ttt) REVERT: f 825 MET cc_start: 0.4359 (ttt) cc_final: 0.3919 (mtt) REVERT: A 88 GLN cc_start: 0.9352 (tp-100) cc_final: 0.8738 (mm-40) REVERT: A 263 MET cc_start: 0.8964 (ppp) cc_final: 0.8716 (ppp) REVERT: A 277 ILE cc_start: 0.9453 (pt) cc_final: 0.9158 (mm) REVERT: A 414 ASN cc_start: 0.8717 (p0) cc_final: 0.7843 (p0) REVERT: B 93 GLU cc_start: 0.9197 (tp30) cc_final: 0.8923 (tp30) REVERT: B 102 LEU cc_start: 0.8591 (tp) cc_final: 0.8365 (mm) REVERT: B 381 ASP cc_start: 0.8813 (p0) cc_final: 0.7795 (p0) REVERT: B 385 MET cc_start: 0.8172 (mmm) cc_final: 0.7505 (mmm) REVERT: B 425 ASN cc_start: 0.8583 (t0) cc_final: 0.8265 (t0) REVERT: C 288 ASN cc_start: 0.8783 (m-40) cc_final: 0.8581 (t0) REVERT: C 296 ASN cc_start: 0.6940 (p0) cc_final: 0.6415 (t0) REVERT: C 391 MET cc_start: 0.8058 (tpt) cc_final: 0.7614 (tmm) REVERT: D 246 MET cc_start: 0.8067 (mmp) cc_final: 0.7828 (mmp) REVERT: D 295 GLN cc_start: 0.8978 (mm110) cc_final: 0.8701 (mm110) REVERT: D 296 MET cc_start: 0.8051 (tpp) cc_final: 0.6836 (ptp) REVERT: E 206 LYS cc_start: 0.8338 (ptmm) cc_final: 0.7183 (mtpp) REVERT: E 260 LEU cc_start: 0.9058 (tp) cc_final: 0.8828 (tt) REVERT: E 264 MET cc_start: 0.7829 (mtt) cc_final: 0.7480 (tmm) REVERT: E 347 CYS cc_start: 0.9503 (m) cc_final: 0.9269 (p) REVERT: F 118 LYS cc_start: 0.6886 (pptt) cc_final: 0.6086 (mptt) REVERT: F 121 CYS cc_start: 0.7879 (m) cc_final: 0.7581 (m) REVERT: F 206 MET cc_start: 0.8269 (tmm) cc_final: 0.8015 (tmm) REVERT: F 259 MET cc_start: 0.8396 (pmm) cc_final: 0.8099 (pmm) REVERT: F 310 MET cc_start: 0.8451 (tmm) cc_final: 0.8216 (tmm) REVERT: F 366 MET cc_start: 0.8713 (mtt) cc_final: 0.8400 (mtt) REVERT: F 373 MET cc_start: 0.7710 (mpp) cc_final: 0.7083 (ptt) REVERT: F 420 TYR cc_start: 0.9090 (m-80) cc_final: 0.8706 (m-80) REVERT: F 425 LEU cc_start: 0.9656 (tt) cc_final: 0.9172 (pp) REVERT: u 4 PHE cc_start: 0.7219 (m-80) cc_final: 0.6768 (m-80) REVERT: G 96 TYR cc_start: 0.8189 (t80) cc_final: 0.7788 (t80) REVERT: G 120 ASP cc_start: 0.8996 (t0) cc_final: 0.8768 (t0) REVERT: G 153 LYS cc_start: 0.8914 (ptmt) cc_final: 0.8435 (ptmt) REVERT: G 171 LYS cc_start: 0.9184 (mmtp) cc_final: 0.8840 (mmmt) REVERT: G 201 CYS cc_start: 0.9228 (m) cc_final: 0.8874 (m) REVERT: H 74 LEU cc_start: 0.9046 (tt) cc_final: 0.8735 (pp) REVERT: H 83 TYR cc_start: 0.8431 (t80) cc_final: 0.7620 (t80) REVERT: H 166 ASN cc_start: 0.8832 (t0) cc_final: 0.8364 (t0) REVERT: H 218 PHE cc_start: 0.9265 (t80) cc_final: 0.8931 (t80) REVERT: I 45 LEU cc_start: 0.9399 (mm) cc_final: 0.9184 (mm) REVERT: I 76 VAL cc_start: 0.9437 (m) cc_final: 0.9208 (p) REVERT: I 86 LEU cc_start: 0.9424 (mm) cc_final: 0.9013 (mm) REVERT: I 140 ASP cc_start: 0.9213 (p0) cc_final: 0.8819 (p0) REVERT: I 167 ASN cc_start: 0.8649 (t0) cc_final: 0.8156 (t0) REVERT: I 216 LEU cc_start: 0.9413 (tt) cc_final: 0.8908 (mm) REVERT: I 225 ILE cc_start: 0.8877 (mt) cc_final: 0.8563 (mt) REVERT: J 65 LEU cc_start: 0.9513 (mm) cc_final: 0.8950 (tp) REVERT: J 91 CYS cc_start: 0.9426 (p) cc_final: 0.8994 (p) REVERT: K 59 MET cc_start: 0.8426 (ppp) cc_final: 0.7567 (tmm) REVERT: K 78 MET cc_start: 0.7969 (ppp) cc_final: 0.7562 (ppp) REVERT: K 103 TYR cc_start: 0.9146 (m-80) cc_final: 0.8845 (m-10) REVERT: K 107 MET cc_start: 0.7112 (ppp) cc_final: 0.6798 (ppp) REVERT: K 189 MET cc_start: 0.9142 (mmp) cc_final: 0.8774 (tpp) REVERT: K 193 GLU cc_start: 0.8818 (pt0) cc_final: 0.8245 (pt0) REVERT: L 24 TYR cc_start: 0.8554 (m-10) cc_final: 0.8220 (m-10) REVERT: L 88 MET cc_start: 0.8783 (mpp) cc_final: 0.8445 (mpp) REVERT: L 123 TYR cc_start: 0.9066 (t80) cc_final: 0.8301 (t80) REVERT: M 21 PHE cc_start: 0.8731 (m-10) cc_final: 0.7879 (m-10) REVERT: M 67 PHE cc_start: 0.8078 (m-10) cc_final: 0.7573 (m-10) REVERT: M 93 GLU cc_start: 0.8996 (pt0) cc_final: 0.8639 (pt0) REVERT: M 148 LEU cc_start: 0.8145 (pp) cc_final: 0.7802 (pp) REVERT: M 202 ASP cc_start: 0.7928 (p0) cc_final: 0.7537 (p0) REVERT: N 57 ASP cc_start: 0.9020 (p0) cc_final: 0.8799 (p0) REVERT: N 95 MET cc_start: 0.8309 (mpp) cc_final: 0.8100 (mpp) REVERT: N 104 ASP cc_start: 0.8515 (t70) cc_final: 0.7947 (t0) REVERT: N 116 MET cc_start: 0.8813 (mmm) cc_final: 0.8582 (mmm) REVERT: N 134 TYR cc_start: 0.8974 (m-10) cc_final: 0.8697 (m-10) REVERT: O 84 LYS cc_start: 0.9270 (ttpp) cc_final: 0.8832 (tttp) REVERT: O 172 ASN cc_start: 0.8864 (m-40) cc_final: 0.8306 (t0) REVERT: O 174 ASP cc_start: 0.8045 (t70) cc_final: 0.7726 (t70) REVERT: O 204 CYS cc_start: 0.8019 (p) cc_final: 0.7586 (t) REVERT: P 56 LEU cc_start: 0.8945 (tt) cc_final: 0.8366 (tt) REVERT: P 59 ASP cc_start: 0.9310 (m-30) cc_final: 0.8982 (m-30) REVERT: P 146 MET cc_start: 0.9436 (ptt) cc_final: 0.8885 (ptp) REVERT: P 171 MET cc_start: 0.9268 (tpp) cc_final: 0.8831 (mmm) REVERT: Q 18 ASP cc_start: 0.8568 (t0) cc_final: 0.8231 (t70) REVERT: Q 38 MET cc_start: 0.9145 (mpp) cc_final: 0.8750 (mpp) REVERT: Q 44 LEU cc_start: 0.9107 (tp) cc_final: 0.8569 (tt) REVERT: Q 61 GLN cc_start: 0.9159 (pp30) cc_final: 0.8921 (pp30) REVERT: Q 62 LYS cc_start: 0.9709 (tmmt) cc_final: 0.9483 (ttpp) REVERT: Q 110 HIS cc_start: 0.8387 (m-70) cc_final: 0.8125 (m-70) REVERT: Q 118 MET cc_start: 0.9138 (tpt) cc_final: 0.8770 (mmm) REVERT: Q 137 PHE cc_start: 0.8997 (m-80) cc_final: 0.8684 (m-80) REVERT: Q 168 GLN cc_start: 0.8677 (tp-100) cc_final: 0.8426 (tp40) REVERT: Q 174 ASN cc_start: 0.9373 (t0) cc_final: 0.9083 (t0) REVERT: R 38 ASN cc_start: 0.8733 (m110) cc_final: 0.8288 (m-40) REVERT: R 52 CYS cc_start: 0.9007 (m) cc_final: 0.8564 (m) REVERT: R 54 PHE cc_start: 0.8866 (t80) cc_final: 0.8654 (t80) REVERT: R 61 ARG cc_start: 0.8973 (ptm-80) cc_final: 0.8498 (ttp80) REVERT: R 74 ILE cc_start: 0.9481 (tp) cc_final: 0.9184 (tp) REVERT: R 91 LYS cc_start: 0.9042 (tptt) cc_final: 0.8817 (tppt) REVERT: R 117 GLU cc_start: 0.9104 (pm20) cc_final: 0.8743 (mp0) REVERT: S 29 LEU cc_start: 0.9258 (tt) cc_final: 0.8627 (mt) REVERT: S 54 CYS cc_start: 0.8320 (m) cc_final: 0.7652 (p) REVERT: S 68 ILE cc_start: 0.9648 (mm) cc_final: 0.9448 (mm) REVERT: S 69 GLU cc_start: 0.8495 (mm-30) cc_final: 0.8167 (mm-30) REVERT: S 73 LYS cc_start: 0.9054 (tppt) cc_final: 0.8722 (tptp) REVERT: S 83 MET cc_start: 0.8597 (tpt) cc_final: 0.8356 (tpp) REVERT: S 108 ASN cc_start: 0.8987 (m-40) cc_final: 0.8522 (m110) REVERT: T 25 ASP cc_start: 0.8819 (p0) cc_final: 0.7971 (p0) REVERT: T 61 GLN cc_start: 0.8721 (mt0) cc_final: 0.8027 (tp40) REVERT: T 70 MET cc_start: 0.9271 (mtp) cc_final: 0.8426 (mmm) REVERT: T 72 ILE cc_start: 0.9488 (mm) cc_final: 0.8990 (pt) REVERT: T 125 VAL cc_start: 0.9574 (t) cc_final: 0.9289 (t) REVERT: g 39 SER cc_start: 0.9061 (p) cc_final: 0.8734 (t) REVERT: g 70 PHE cc_start: 0.8758 (m-80) cc_final: 0.8305 (m-10) REVERT: g 86 ASP cc_start: 0.8446 (m-30) cc_final: 0.7344 (m-30) REVERT: g 88 ARG cc_start: 0.8498 (mtt180) cc_final: 0.8261 (mtt180) REVERT: g 113 MET cc_start: 0.8941 (mmp) cc_final: 0.8674 (mmm) REVERT: g 125 TYR cc_start: 0.8966 (m-80) cc_final: 0.8035 (m-80) REVERT: g 138 MET cc_start: 0.8885 (mmm) cc_final: 0.8456 (mmm) REVERT: g 140 LEU cc_start: 0.9229 (mp) cc_final: 0.8833 (tt) REVERT: g 179 LEU cc_start: 0.9046 (mt) cc_final: 0.8772 (mm) REVERT: h 118 MET cc_start: 0.9363 (ttt) cc_final: 0.9012 (mmm) REVERT: i 90 LEU cc_start: 0.9337 (pt) cc_final: 0.9112 (pt) REVERT: i 103 GLU cc_start: 0.9243 (tt0) cc_final: 0.8865 (tp30) REVERT: i 105 ILE cc_start: 0.8957 (tt) cc_final: 0.8730 (tt) REVERT: i 107 CYS cc_start: 0.9055 (m) cc_final: 0.8119 (p) REVERT: i 114 LEU cc_start: 0.9043 (mt) cc_final: 0.8736 (pp) REVERT: i 151 ASP cc_start: 0.8728 (t0) cc_final: 0.8408 (t0) REVERT: i 197 LEU cc_start: 0.9687 (tp) cc_final: 0.9476 (pp) REVERT: j 12 PRO cc_start: 0.8876 (Cg_exo) cc_final: 0.8666 (Cg_endo) REVERT: j 68 ASN cc_start: 0.8898 (p0) cc_final: 0.8681 (p0) REVERT: j 73 PHE cc_start: 0.9027 (p90) cc_final: 0.8493 (p90) REVERT: j 92 GLN cc_start: 0.9467 (tp40) cc_final: 0.9151 (tt0) REVERT: j 211 MET cc_start: 0.8335 (tpt) cc_final: 0.7234 (tpp) REVERT: k 59 MET cc_start: 0.7765 (ptp) cc_final: 0.7259 (ptt) REVERT: k 84 ASP cc_start: 0.9249 (p0) cc_final: 0.8479 (t0) REVERT: k 137 PHE cc_start: 0.8220 (m-10) cc_final: 0.7718 (m-10) REVERT: k 166 ASP cc_start: 0.8029 (m-30) cc_final: 0.7529 (p0) REVERT: k 168 ARG cc_start: 0.7924 (tpt170) cc_final: 0.7518 (tpt-90) REVERT: l 26 MET cc_start: 0.8842 (mmp) cc_final: 0.8493 (mmm) REVERT: l 73 SER cc_start: 0.8980 (t) cc_final: 0.8328 (p) REVERT: m 27 MET cc_start: 0.8135 (mmt) cc_final: 0.7784 (tpp) REVERT: m 94 GLU cc_start: 0.9231 (tp30) cc_final: 0.8866 (tp30) REVERT: n 51 ASP cc_start: 0.8642 (m-30) cc_final: 0.8260 (m-30) REVERT: n 84 LYS cc_start: 0.9033 (ttpp) cc_final: 0.8682 (pttm) REVERT: o 2 THR cc_start: 0.9298 (m) cc_final: 0.9082 (p) REVERT: o 64 GLU cc_start: 0.8495 (tm-30) cc_final: 0.8029 (tm-30) REVERT: o 84 LYS cc_start: 0.9376 (ttpt) cc_final: 0.8700 (ttmt) REVERT: o 135 MET cc_start: 0.9558 (tpp) cc_final: 0.8978 (ttm) REVERT: o 152 LYS cc_start: 0.9371 (mtpt) cc_final: 0.8854 (mttp) REVERT: p 6 TYR cc_start: 0.9096 (t80) cc_final: 0.8755 (t80) REVERT: p 14 MET cc_start: 0.8964 (ptp) cc_final: 0.7275 (pmm) REVERT: p 27 ARG cc_start: 0.9253 (ttt-90) cc_final: 0.8689 (ttp80) REVERT: p 31 GLN cc_start: 0.9243 (mt0) cc_final: 0.8847 (mt0) REVERT: p 78 GLU cc_start: 0.8049 (mp0) cc_final: 0.7733 (tt0) REVERT: p 90 MET cc_start: 0.8943 (mmm) cc_final: 0.8580 (mmp) REVERT: p 139 SER cc_start: 0.9035 (t) cc_final: 0.8610 (p) REVERT: p 183 MET cc_start: 0.6983 (tpp) cc_final: 0.6643 (tpt) REVERT: p 204 MET cc_start: 0.8693 (mmp) cc_final: 0.8282 (mmm) REVERT: q 8 GLN cc_start: 0.8486 (tm-30) cc_final: 0.8102 (tm-30) REVERT: q 69 MET cc_start: 0.9410 (tpp) cc_final: 0.8841 (tpp) REVERT: q 74 GLU cc_start: 0.8211 (pp20) cc_final: 0.7985 (pp20) REVERT: q 75 LEU cc_start: 0.8927 (mt) cc_final: 0.8215 (tp) REVERT: r 3 THR cc_start: 0.9028 (p) cc_final: 0.7970 (t) REVERT: r 67 GLU cc_start: 0.9133 (tt0) cc_final: 0.8561 (tp30) REVERT: r 81 LYS cc_start: 0.9578 (tptm) cc_final: 0.9159 (ttpp) REVERT: r 93 MET cc_start: 0.8796 (mpp) cc_final: 0.8438 (mpp) REVERT: r 100 MET cc_start: 0.8301 (mtm) cc_final: 0.7162 (mpp) REVERT: s 30 SER cc_start: 0.9011 (p) cc_final: 0.8459 (t) REVERT: s 48 ASP cc_start: 0.8613 (p0) cc_final: 0.8226 (p0) REVERT: s 77 HIS cc_start: 0.8601 (m90) cc_final: 0.8044 (m-70) REVERT: s 97 TYR cc_start: 0.9168 (t80) cc_final: 0.8940 (t80) REVERT: s 133 ASP cc_start: 0.8088 (t0) cc_final: 0.7873 (t0) REVERT: s 144 MET cc_start: 0.9186 (mmm) cc_final: 0.8947 (mmm) REVERT: t 43 MET cc_start: 0.9161 (tmm) cc_final: 0.8586 (tmm) REVERT: t 50 MET cc_start: 0.8213 (ppp) cc_final: 0.7969 (ppp) REVERT: t 51 LEU cc_start: 0.9282 (tp) cc_final: 0.8582 (tt) REVERT: t 59 ASP cc_start: 0.8957 (m-30) cc_final: 0.8698 (m-30) REVERT: t 70 MET cc_start: 0.9073 (ttt) cc_final: 0.8059 (tmm) REVERT: t 106 LEU cc_start: 0.8625 (mp) cc_final: 0.8169 (mp) REVERT: t 110 MET cc_start: 0.9080 (mpp) cc_final: 0.8870 (mpp) REVERT: t 169 VAL cc_start: 0.9683 (p) cc_final: 0.9158 (m) REVERT: t 173 MET cc_start: 0.9200 (mmm) cc_final: 0.8742 (mmm) outliers start: 2 outliers final: 1 residues processed: 1654 average time/residue: 0.8736 time to fit residues: 2545.9263 Evaluate side-chains 1252 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1251 time to evaluate : 9.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 790 optimal weight: 5.9990 chunk 509 optimal weight: 6.9990 chunk 762 optimal weight: 1.9990 chunk 384 optimal weight: 5.9990 chunk 250 optimal weight: 0.7980 chunk 247 optimal weight: 0.7980 chunk 811 optimal weight: 2.9990 chunk 870 optimal weight: 3.9990 chunk 631 optimal weight: 8.9990 chunk 119 optimal weight: 0.9990 chunk 1003 optimal weight: 2.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 488 ASN W 422 ASN ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 334 ASN X 406 ASN Y 178 ASN Y 291 HIS Z 96 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN Z 231 GLN Z 235 ASN ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 198 HIS ** f 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN C 337 ASN D 286 GLN E 220 ASN H 112 GLN ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 169 ASN I 84 ASN ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 68 ASN P 93 ASN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 79 ASN ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 53 GLN i 53 HIS ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 61 GLN p 93 ASN ** q 186 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7763 moved from start: 0.6285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 102461 Z= 0.204 Angle : 0.648 17.746 138927 Z= 0.333 Chirality : 0.044 0.236 15975 Planarity : 0.004 0.076 18082 Dihedral : 6.126 165.455 14556 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 13.97 Ramachandran Plot: Outliers : 0.02 % Allowed : 7.85 % Favored : 92.13 % Rotamer: Outliers : 0.03 % Allowed : 1.22 % Favored : 98.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.38 (0.07), residues: 13272 helix: 0.11 (0.07), residues: 5958 sheet: -0.33 (0.12), residues: 1880 loop : -2.31 (0.08), residues: 5434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP W 428 HIS 0.006 0.001 HIS l 65 PHE 0.036 0.002 PHE Q 178 TYR 0.024 0.001 TYR M 158 ARG 0.008 0.000 ARG P 203 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1582 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1579 time to evaluate : 9.307 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: U 176 MET cc_start: -0.1717 (ttt) cc_final: -0.2418 (ttt) REVERT: U 583 MET cc_start: 0.4476 (mmm) cc_final: 0.3940 (mmt) REVERT: U 675 MET cc_start: 0.7201 (ptp) cc_final: 0.6868 (ptp) REVERT: U 685 GLN cc_start: 0.7034 (tm-30) cc_final: 0.6718 (tm-30) REVERT: V 100 MET cc_start: 0.4752 (ttm) cc_final: 0.4427 (mmm) REVERT: V 489 MET cc_start: 0.9108 (tmm) cc_final: 0.8856 (ppp) REVERT: W 60 MET cc_start: 0.7008 (mpp) cc_final: 0.6611 (mmm) REVERT: W 73 MET cc_start: 0.4716 (ptp) cc_final: 0.4066 (pmm) REVERT: W 129 ARG cc_start: 0.8556 (tpp-160) cc_final: 0.7961 (tpp80) REVERT: W 177 MET cc_start: 0.5646 (mmp) cc_final: 0.5106 (mmp) REVERT: W 209 ILE cc_start: 0.8371 (mm) cc_final: 0.7937 (tp) REVERT: W 228 ASN cc_start: 0.9253 (m-40) cc_final: 0.8739 (p0) REVERT: W 360 GLU cc_start: 0.8582 (tt0) cc_final: 0.8224 (pt0) REVERT: W 378 MET cc_start: 0.8689 (ptp) cc_final: 0.8385 (ptp) REVERT: X 170 GLN cc_start: 0.8058 (mm110) cc_final: 0.7244 (mt0) REVERT: X 198 ASN cc_start: 0.7314 (t0) cc_final: 0.6282 (t0) REVERT: X 243 ASP cc_start: 0.7549 (t0) cc_final: 0.7107 (t0) REVERT: X 318 ILE cc_start: 0.8878 (pt) cc_final: 0.8629 (tp) REVERT: X 322 HIS cc_start: 0.8888 (m-70) cc_final: 0.8612 (m-70) REVERT: X 368 MET cc_start: 0.8431 (tmm) cc_final: 0.8141 (tmm) REVERT: X 374 PHE cc_start: 0.8070 (t80) cc_final: 0.7701 (t80) REVERT: X 406 ASN cc_start: 0.8590 (m110) cc_final: 0.8316 (m-40) REVERT: Y 42 MET cc_start: 0.7748 (mmp) cc_final: 0.7292 (mmm) REVERT: Y 50 MET cc_start: 0.8554 (tmm) cc_final: 0.8117 (tmm) REVERT: Y 55 GLU cc_start: 0.6640 (mp0) cc_final: 0.6378 (pt0) REVERT: Y 142 PHE cc_start: 0.8402 (m-80) cc_final: 0.8055 (m-80) REVERT: Z 39 LEU cc_start: 0.8937 (tp) cc_final: 0.8520 (mt) REVERT: Z 46 LYS cc_start: 0.8838 (mmpt) cc_final: 0.8236 (tmtt) REVERT: Z 78 MET cc_start: 0.8590 (mmm) cc_final: 0.8371 (mmm) REVERT: Z 94 TRP cc_start: 0.6107 (p-90) cc_final: 0.5640 (p-90) REVERT: a 87 MET cc_start: 0.7151 (ptm) cc_final: 0.6563 (ptt) REVERT: a 97 LEU cc_start: 0.7691 (pp) cc_final: 0.7276 (tp) REVERT: a 136 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8464 (pt0) REVERT: a 349 MET cc_start: 0.8546 (mtm) cc_final: 0.8097 (mmp) REVERT: b 7 MET cc_start: 0.7480 (tpt) cc_final: 0.6566 (tmm) REVERT: b 16 MET cc_start: 0.4722 (mmm) cc_final: 0.4505 (mmm) REVERT: b 86 PHE cc_start: 0.8151 (t80) cc_final: 0.7919 (t80) REVERT: c 32 TYR cc_start: 0.7797 (m-10) cc_final: 0.7433 (m-80) REVERT: c 61 PHE cc_start: 0.7693 (m-80) cc_final: 0.7199 (p90) REVERT: c 120 CYS cc_start: 0.7252 (m) cc_final: 0.6710 (m) REVERT: c 144 VAL cc_start: 0.7120 (t) cc_final: 0.6869 (t) REVERT: c 166 ASN cc_start: 0.8153 (m110) cc_final: 0.7120 (t0) REVERT: d 34 ASN cc_start: 0.7338 (p0) cc_final: 0.6456 (p0) REVERT: d 95 MET cc_start: 0.5901 (tmm) cc_final: 0.5570 (tmm) REVERT: d 191 PHE cc_start: 0.7526 (m-10) cc_final: 0.7275 (m-10) REVERT: f 113 MET cc_start: 0.2612 (mpp) cc_final: 0.1459 (pmm) REVERT: f 267 ARG cc_start: 0.6855 (mtt180) cc_final: 0.6382 (ppt170) REVERT: f 340 MET cc_start: 0.0738 (ttt) cc_final: 0.0395 (ttt) REVERT: f 825 MET cc_start: 0.4525 (ttt) cc_final: 0.4066 (mtt) REVERT: A 88 GLN cc_start: 0.9370 (tp-100) cc_final: 0.8757 (mm-40) REVERT: A 263 MET cc_start: 0.8908 (ppp) cc_final: 0.8521 (ppp) REVERT: A 275 ASP cc_start: 0.7123 (t0) cc_final: 0.5255 (t0) REVERT: A 277 ILE cc_start: 0.9507 (pt) cc_final: 0.9272 (mm) REVERT: A 322 ASN cc_start: 0.8331 (t0) cc_final: 0.7605 (t0) REVERT: A 410 LEU cc_start: 0.9391 (tt) cc_final: 0.9126 (tt) REVERT: A 414 ASN cc_start: 0.8731 (p0) cc_final: 0.7865 (p0) REVERT: B 93 GLU cc_start: 0.9220 (tp30) cc_final: 0.8953 (tp30) REVERT: B 102 LEU cc_start: 0.8630 (tp) cc_final: 0.8359 (mm) REVERT: B 214 MET cc_start: 0.8568 (tpt) cc_final: 0.8081 (tpt) REVERT: B 381 ASP cc_start: 0.8881 (p0) cc_final: 0.7765 (p0) REVERT: B 385 MET cc_start: 0.8107 (mmm) cc_final: 0.7488 (mmm) REVERT: B 425 ASN cc_start: 0.8681 (t0) cc_final: 0.8305 (t0) REVERT: C 288 ASN cc_start: 0.8810 (m-40) cc_final: 0.8540 (t0) REVERT: C 296 ASN cc_start: 0.7018 (p0) cc_final: 0.6313 (t0) REVERT: C 391 MET cc_start: 0.8041 (tpt) cc_final: 0.7584 (tmm) REVERT: D 246 MET cc_start: 0.8079 (mmp) cc_final: 0.7829 (mmp) REVERT: D 296 MET cc_start: 0.8019 (tpp) cc_final: 0.6842 (ptp) REVERT: D 317 LEU cc_start: 0.9213 (mt) cc_final: 0.9012 (mt) REVERT: E 260 LEU cc_start: 0.9089 (tp) cc_final: 0.8819 (tt) REVERT: E 347 CYS cc_start: 0.9508 (m) cc_final: 0.9273 (p) REVERT: F 118 LYS cc_start: 0.6939 (pptt) cc_final: 0.6088 (mptt) REVERT: F 121 CYS cc_start: 0.7706 (m) cc_final: 0.7454 (m) REVERT: F 259 MET cc_start: 0.8599 (pmm) cc_final: 0.7896 (pmm) REVERT: F 310 MET cc_start: 0.8565 (tmm) cc_final: 0.8295 (tmm) REVERT: F 420 TYR cc_start: 0.9199 (m-80) cc_final: 0.8829 (m-80) REVERT: u 4 PHE cc_start: 0.7372 (m-80) cc_final: 0.6985 (m-80) REVERT: G 96 TYR cc_start: 0.8149 (t80) cc_final: 0.7719 (t80) REVERT: G 153 LYS cc_start: 0.8911 (ptmt) cc_final: 0.8513 (ptmt) REVERT: G 171 LYS cc_start: 0.9315 (mmtp) cc_final: 0.8964 (mmmt) REVERT: G 201 CYS cc_start: 0.9269 (m) cc_final: 0.8961 (m) REVERT: H 7 SER cc_start: 0.9052 (m) cc_final: 0.8673 (p) REVERT: H 74 LEU cc_start: 0.9084 (tt) cc_final: 0.8668 (pp) REVERT: H 83 TYR cc_start: 0.8540 (t80) cc_final: 0.7659 (t80) REVERT: H 105 ILE cc_start: 0.9217 (tp) cc_final: 0.9016 (tp) REVERT: H 218 PHE cc_start: 0.9354 (t80) cc_final: 0.9113 (t80) REVERT: I 9 THR cc_start: 0.8584 (p) cc_final: 0.7997 (t) REVERT: I 76 VAL cc_start: 0.9450 (m) cc_final: 0.9242 (p) REVERT: I 86 LEU cc_start: 0.9407 (mm) cc_final: 0.8903 (mm) REVERT: I 167 ASN cc_start: 0.8812 (t0) cc_final: 0.8263 (t0) REVERT: I 216 LEU cc_start: 0.9466 (tt) cc_final: 0.8776 (tp) REVERT: I 225 ILE cc_start: 0.8808 (mt) cc_final: 0.8549 (mt) REVERT: J 65 LEU cc_start: 0.9538 (mm) cc_final: 0.9005 (tp) REVERT: J 91 CYS cc_start: 0.9476 (p) cc_final: 0.9012 (p) REVERT: J 132 LEU cc_start: 0.9138 (tp) cc_final: 0.8800 (mm) REVERT: K 78 MET cc_start: 0.8024 (ppp) cc_final: 0.7564 (ppp) REVERT: K 103 TYR cc_start: 0.9171 (m-80) cc_final: 0.8815 (m-10) REVERT: K 189 MET cc_start: 0.9066 (mmp) cc_final: 0.8718 (tpp) REVERT: K 193 GLU cc_start: 0.8884 (pt0) cc_final: 0.8249 (pt0) REVERT: L 24 TYR cc_start: 0.8579 (m-10) cc_final: 0.8230 (m-10) REVERT: L 62 LYS cc_start: 0.9243 (mmtp) cc_final: 0.8933 (mmmm) REVERT: L 88 MET cc_start: 0.9027 (mpp) cc_final: 0.8758 (mpp) REVERT: L 123 TYR cc_start: 0.8964 (t80) cc_final: 0.8263 (t80) REVERT: M 21 PHE cc_start: 0.8758 (m-10) cc_final: 0.8153 (m-10) REVERT: M 67 PHE cc_start: 0.7849 (m-10) cc_final: 0.7605 (m-10) REVERT: M 80 LEU cc_start: 0.9051 (tp) cc_final: 0.8458 (tp) REVERT: M 133 CYS cc_start: 0.9029 (p) cc_final: 0.8738 (m) REVERT: M 156 VAL cc_start: 0.8572 (t) cc_final: 0.8342 (t) REVERT: M 202 ASP cc_start: 0.8033 (p0) cc_final: 0.7577 (p0) REVERT: O 54 MET cc_start: 0.8816 (mmp) cc_final: 0.8351 (mmm) REVERT: O 62 ASN cc_start: 0.9452 (m-40) cc_final: 0.9185 (m110) REVERT: O 64 GLU cc_start: 0.8844 (pt0) cc_final: 0.8552 (tt0) REVERT: O 84 LYS cc_start: 0.9296 (ttpp) cc_final: 0.9037 (tttp) REVERT: O 172 ASN cc_start: 0.8846 (m-40) cc_final: 0.8366 (t0) REVERT: O 174 ASP cc_start: 0.7911 (t70) cc_final: 0.7571 (t70) REVERT: O 204 CYS cc_start: 0.8091 (p) cc_final: 0.7794 (t) REVERT: P 97 GLU cc_start: 0.9070 (tm-30) cc_final: 0.8844 (tm-30) REVERT: P 136 PHE cc_start: 0.8156 (p90) cc_final: 0.7920 (p90) REVERT: P 171 MET cc_start: 0.9345 (tpp) cc_final: 0.8955 (mmm) REVERT: Q 38 MET cc_start: 0.9025 (mpp) cc_final: 0.8744 (mpp) REVERT: Q 54 VAL cc_start: 0.9617 (t) cc_final: 0.9189 (t) REVERT: Q 61 GLN cc_start: 0.9201 (pp30) cc_final: 0.8997 (pp30) REVERT: Q 110 HIS cc_start: 0.8309 (m-70) cc_final: 0.8051 (m-70) REVERT: Q 118 MET cc_start: 0.9049 (tpt) cc_final: 0.8752 (mmm) REVERT: Q 137 PHE cc_start: 0.9045 (m-80) cc_final: 0.8775 (m-80) REVERT: Q 174 ASN cc_start: 0.9362 (t0) cc_final: 0.9088 (t0) REVERT: R 38 ASN cc_start: 0.8650 (m110) cc_final: 0.8142 (m-40) REVERT: R 45 MET cc_start: 0.8138 (pmm) cc_final: 0.7882 (pmm) REVERT: R 74 ILE cc_start: 0.9530 (tp) cc_final: 0.9329 (tp) REVERT: R 115 ASP cc_start: 0.7804 (m-30) cc_final: 0.7534 (m-30) REVERT: S 29 LEU cc_start: 0.9213 (tt) cc_final: 0.8716 (tp) REVERT: S 54 CYS cc_start: 0.8288 (m) cc_final: 0.7718 (p) REVERT: S 69 GLU cc_start: 0.8487 (mm-30) cc_final: 0.8096 (mm-30) REVERT: S 73 LYS cc_start: 0.9032 (tppt) cc_final: 0.8697 (tptp) REVERT: S 108 ASN cc_start: 0.8979 (m-40) cc_final: 0.8349 (m-40) REVERT: S 129 SER cc_start: 0.9224 (t) cc_final: 0.9021 (p) REVERT: T 25 ASP cc_start: 0.8774 (p0) cc_final: 0.7878 (p0) REVERT: T 61 GLN cc_start: 0.8712 (mt0) cc_final: 0.7970 (tp40) REVERT: T 69 GLN cc_start: 0.9172 (pp30) cc_final: 0.8412 (tp-100) REVERT: T 70 MET cc_start: 0.9274 (mtp) cc_final: 0.8778 (mmp) REVERT: T 72 ILE cc_start: 0.9476 (mm) cc_final: 0.9098 (mm) REVERT: T 125 VAL cc_start: 0.9605 (t) cc_final: 0.9285 (t) REVERT: g 39 SER cc_start: 0.9090 (p) cc_final: 0.8548 (t) REVERT: g 70 PHE cc_start: 0.8866 (m-80) cc_final: 0.8463 (m-10) REVERT: g 86 ASP cc_start: 0.8520 (m-30) cc_final: 0.7554 (m-30) REVERT: g 113 MET cc_start: 0.8957 (mmp) cc_final: 0.8657 (mmm) REVERT: g 125 TYR cc_start: 0.9024 (m-80) cc_final: 0.7972 (m-80) REVERT: g 179 LEU cc_start: 0.9065 (mt) cc_final: 0.8818 (mm) REVERT: g 209 ASP cc_start: 0.6977 (m-30) cc_final: 0.6373 (t0) REVERT: h 118 MET cc_start: 0.9349 (ttt) cc_final: 0.9007 (mmm) REVERT: h 171 LYS cc_start: 0.9150 (mtpt) cc_final: 0.8613 (mtmm) REVERT: i 103 GLU cc_start: 0.9165 (tt0) cc_final: 0.8853 (tp30) REVERT: i 105 ILE cc_start: 0.8981 (tt) cc_final: 0.8735 (tt) REVERT: i 107 CYS cc_start: 0.9074 (m) cc_final: 0.8190 (p) REVERT: i 151 ASP cc_start: 0.8771 (t0) cc_final: 0.8411 (t0) REVERT: i 197 LEU cc_start: 0.9700 (tp) cc_final: 0.9437 (pp) REVERT: j 4 ASP cc_start: 0.7037 (p0) cc_final: 0.6511 (p0) REVERT: j 12 PRO cc_start: 0.9000 (Cg_exo) cc_final: 0.8793 (Cg_endo) REVERT: j 30 SER cc_start: 0.9154 (m) cc_final: 0.8530 (p) REVERT: j 68 ASN cc_start: 0.8906 (p0) cc_final: 0.8672 (p0) REVERT: j 73 PHE cc_start: 0.9052 (p90) cc_final: 0.8495 (p90) REVERT: j 90 GLU cc_start: 0.9218 (tp30) cc_final: 0.8833 (tp30) REVERT: j 92 GLN cc_start: 0.9474 (tp40) cc_final: 0.9133 (mt0) REVERT: j 134 VAL cc_start: 0.9504 (t) cc_final: 0.9137 (p) REVERT: j 211 MET cc_start: 0.8457 (tpt) cc_final: 0.7235 (tpp) REVERT: k 59 MET cc_start: 0.7792 (ptp) cc_final: 0.6811 (ptp) REVERT: k 125 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7752 (tm-30) REVERT: k 137 PHE cc_start: 0.8249 (m-10) cc_final: 0.8042 (m-80) REVERT: k 166 ASP cc_start: 0.7983 (m-30) cc_final: 0.7532 (p0) REVERT: k 185 TYR cc_start: 0.8443 (t80) cc_final: 0.8144 (t80) REVERT: k 206 MET cc_start: 0.8393 (mtp) cc_final: 0.7719 (mtp) REVERT: l 26 MET cc_start: 0.8773 (mmp) cc_final: 0.8373 (mmm) REVERT: l 73 SER cc_start: 0.8992 (t) cc_final: 0.8199 (p) REVERT: l 133 LEU cc_start: 0.9034 (mt) cc_final: 0.8768 (mt) REVERT: m 94 GLU cc_start: 0.9234 (tp30) cc_final: 0.8892 (tp30) REVERT: n 51 ASP cc_start: 0.8677 (m-30) cc_final: 0.8435 (m-30) REVERT: n 84 LYS cc_start: 0.9071 (ttpp) cc_final: 0.8714 (pttm) REVERT: o 2 THR cc_start: 0.9331 (m) cc_final: 0.9112 (p) REVERT: o 63 LEU cc_start: 0.9470 (tp) cc_final: 0.9216 (tt) REVERT: o 64 GLU cc_start: 0.8622 (tm-30) cc_final: 0.8180 (tm-30) REVERT: o 84 LYS cc_start: 0.9396 (ttpt) cc_final: 0.8445 (ttmm) REVERT: o 86 MET cc_start: 0.9063 (tmm) cc_final: 0.8842 (tmm) REVERT: o 135 MET cc_start: 0.9525 (tpp) cc_final: 0.8924 (ttm) REVERT: o 152 LYS cc_start: 0.9405 (mtpt) cc_final: 0.8891 (mttp) REVERT: p 6 TYR cc_start: 0.9126 (t80) cc_final: 0.8762 (t80) REVERT: p 14 MET cc_start: 0.8884 (ptp) cc_final: 0.7547 (pmm) REVERT: p 31 GLN cc_start: 0.9257 (mt0) cc_final: 0.8791 (mt0) REVERT: p 90 MET cc_start: 0.8945 (mmm) cc_final: 0.8666 (mmp) REVERT: p 142 CYS cc_start: 0.8328 (p) cc_final: 0.8127 (p) REVERT: p 204 MET cc_start: 0.8571 (mmp) cc_final: 0.8282 (mmp) REVERT: q 8 GLN cc_start: 0.8447 (tm-30) cc_final: 0.8077 (tm-30) REVERT: q 69 MET cc_start: 0.9441 (tpp) cc_final: 0.8939 (tpp) REVERT: q 74 GLU cc_start: 0.8242 (pp20) cc_final: 0.8033 (pp20) REVERT: q 75 LEU cc_start: 0.8982 (mt) cc_final: 0.8219 (tp) REVERT: r 3 THR cc_start: 0.9001 (p) cc_final: 0.8409 (t) REVERT: r 67 GLU cc_start: 0.9163 (tt0) cc_final: 0.8621 (tp30) REVERT: r 72 GLU cc_start: 0.9054 (mm-30) cc_final: 0.8682 (mm-30) REVERT: r 81 LYS cc_start: 0.9566 (tptm) cc_final: 0.9149 (ttpp) REVERT: r 100 MET cc_start: 0.8387 (mtm) cc_final: 0.7833 (mtm) REVERT: s 48 ASP cc_start: 0.8612 (p0) cc_final: 0.8244 (p0) REVERT: s 77 HIS cc_start: 0.8669 (m90) cc_final: 0.8112 (m-70) REVERT: s 97 TYR cc_start: 0.9169 (t80) cc_final: 0.8879 (t80) REVERT: s 133 ASP cc_start: 0.8232 (t0) cc_final: 0.8003 (t0) REVERT: s 144 MET cc_start: 0.9302 (mmm) cc_final: 0.9016 (mmm) REVERT: t 43 MET cc_start: 0.9257 (tmm) cc_final: 0.8580 (tmm) REVERT: t 51 LEU cc_start: 0.9239 (tp) cc_final: 0.8443 (tt) REVERT: t 59 ASP cc_start: 0.8938 (m-30) cc_final: 0.8347 (m-30) REVERT: t 70 MET cc_start: 0.9124 (ttt) cc_final: 0.8035 (tmm) REVERT: t 96 MET cc_start: 0.9032 (tpp) cc_final: 0.8780 (tpp) REVERT: t 122 LEU cc_start: 0.9202 (tp) cc_final: 0.8980 (tp) REVERT: t 169 VAL cc_start: 0.9706 (p) cc_final: 0.9204 (m) REVERT: t 173 MET cc_start: 0.9189 (mmm) cc_final: 0.8761 (mmm) outliers start: 3 outliers final: 1 residues processed: 1582 average time/residue: 0.8612 time to fit residues: 2409.0044 Evaluate side-chains 1225 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1224 time to evaluate : 9.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 1161 optimal weight: 0.5980 chunk 1223 optimal weight: 7.9990 chunk 1116 optimal weight: 7.9990 chunk 1190 optimal weight: 2.9990 chunk 716 optimal weight: 5.9990 chunk 518 optimal weight: 6.9990 chunk 934 optimal weight: 0.8980 chunk 365 optimal weight: 0.6980 chunk 1075 optimal weight: 2.9990 chunk 1125 optimal weight: 0.8980 chunk 1185 optimal weight: 0.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 334 ASN ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 291 HIS Z 96 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 157 HIS Z 202 ASN Z 231 GLN Z 235 ASN ** b 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN B 131 HIS C 205 HIS ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 286 GLN E 220 ASN ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 169 ASN I 84 ASN ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 143 HIS N 28 ASN P 93 ASN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 79 ASN ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 165 ASN p 93 ASN ** q 186 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7736 moved from start: 0.6416 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 102461 Z= 0.168 Angle : 0.643 17.578 138927 Z= 0.326 Chirality : 0.044 0.216 15975 Planarity : 0.004 0.081 18082 Dihedral : 6.026 166.757 14556 Min Nonbonded Distance : 1.938 Molprobity Statistics. All-atom Clashscore : 12.97 Ramachandran Plot: Outliers : 0.02 % Allowed : 7.32 % Favored : 92.65 % Rotamer: Outliers : 0.03 % Allowed : 0.67 % Favored : 99.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.26 (0.07), residues: 13272 helix: 0.22 (0.07), residues: 5951 sheet: -0.32 (0.12), residues: 1899 loop : -2.24 (0.08), residues: 5422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP Y 364 HIS 0.015 0.001 HIS f 198 PHE 0.028 0.001 PHE d 71 TYR 0.043 0.001 TYR p 74 ARG 0.009 0.000 ARG B 408 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1604 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1601 time to evaluate : 9.444 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: U 188 MET cc_start: -0.2877 (ptm) cc_final: -0.3239 (ttp) REVERT: U 583 MET cc_start: 0.4450 (mmm) cc_final: 0.3944 (mmt) REVERT: U 685 GLN cc_start: 0.7007 (tm-30) cc_final: 0.6695 (tm-30) REVERT: V 100 MET cc_start: 0.4859 (ttm) cc_final: 0.4623 (mmm) REVERT: V 489 MET cc_start: 0.9114 (tmm) cc_final: 0.8860 (ppp) REVERT: W 60 MET cc_start: 0.6957 (mpp) cc_final: 0.6561 (mmm) REVERT: W 73 MET cc_start: 0.4674 (ptp) cc_final: 0.4065 (pmm) REVERT: W 129 ARG cc_start: 0.8549 (tpp-160) cc_final: 0.7978 (tpp80) REVERT: W 177 MET cc_start: 0.5630 (mmp) cc_final: 0.5112 (mmp) REVERT: W 184 GLU cc_start: 0.8772 (pp20) cc_final: 0.8561 (pp20) REVERT: W 209 ILE cc_start: 0.8287 (mm) cc_final: 0.7922 (tp) REVERT: W 228 ASN cc_start: 0.9297 (m-40) cc_final: 0.8863 (p0) REVERT: W 360 GLU cc_start: 0.8543 (tt0) cc_final: 0.8185 (pt0) REVERT: W 378 MET cc_start: 0.8655 (ptp) cc_final: 0.8192 (ppp) REVERT: X 143 TYR cc_start: 0.7270 (m-80) cc_final: 0.6644 (m-10) REVERT: X 170 GLN cc_start: 0.8017 (mm110) cc_final: 0.7195 (mt0) REVERT: X 198 ASN cc_start: 0.7295 (t0) cc_final: 0.6239 (t0) REVERT: X 243 ASP cc_start: 0.7526 (t0) cc_final: 0.7099 (t0) REVERT: X 318 ILE cc_start: 0.8870 (pt) cc_final: 0.8637 (tp) REVERT: X 322 HIS cc_start: 0.8851 (m-70) cc_final: 0.8568 (m-70) REVERT: X 368 MET cc_start: 0.8403 (tmm) cc_final: 0.8106 (tmm) REVERT: X 374 PHE cc_start: 0.8080 (t80) cc_final: 0.7724 (t80) REVERT: X 406 ASN cc_start: 0.8622 (m110) cc_final: 0.8312 (m-40) REVERT: Y 42 MET cc_start: 0.7740 (mmp) cc_final: 0.7266 (mmm) REVERT: Y 50 MET cc_start: 0.8536 (tmm) cc_final: 0.8113 (tmm) REVERT: Y 55 GLU cc_start: 0.6544 (mp0) cc_final: 0.6233 (pt0) REVERT: Y 142 PHE cc_start: 0.8369 (m-80) cc_final: 0.8041 (m-80) REVERT: Y 364 TRP cc_start: 0.7056 (p-90) cc_final: 0.6190 (p-90) REVERT: Z 46 LYS cc_start: 0.8818 (mmpt) cc_final: 0.8237 (tmtt) REVERT: Z 94 TRP cc_start: 0.6039 (p-90) cc_final: 0.5739 (p-90) REVERT: Z 157 HIS cc_start: 0.7205 (OUTLIER) cc_final: 0.6887 (p90) REVERT: a 87 MET cc_start: 0.7100 (ptm) cc_final: 0.6732 (ptt) REVERT: a 97 LEU cc_start: 0.8004 (pp) cc_final: 0.7589 (tp) REVERT: a 136 GLU cc_start: 0.8725 (mt-10) cc_final: 0.8458 (pt0) REVERT: a 173 TYR cc_start: 0.8932 (t80) cc_final: 0.8691 (t80) REVERT: a 349 MET cc_start: 0.8561 (mtm) cc_final: 0.8146 (mmp) REVERT: b 7 MET cc_start: 0.7435 (tpt) cc_final: 0.6545 (tmm) REVERT: b 16 MET cc_start: 0.4732 (mmm) cc_final: 0.4481 (mmm) REVERT: b 30 GLN cc_start: 0.7721 (tt0) cc_final: 0.7342 (tp40) REVERT: b 86 PHE cc_start: 0.8166 (t80) cc_final: 0.7942 (t80) REVERT: c 32 TYR cc_start: 0.7702 (m-10) cc_final: 0.7310 (m-80) REVERT: c 61 PHE cc_start: 0.7657 (m-80) cc_final: 0.7166 (p90) REVERT: c 120 CYS cc_start: 0.7009 (m) cc_final: 0.6456 (m) REVERT: c 144 VAL cc_start: 0.6963 (t) cc_final: 0.6746 (t) REVERT: c 166 ASN cc_start: 0.8106 (m110) cc_final: 0.7013 (t0) REVERT: d 34 ASN cc_start: 0.7177 (p0) cc_final: 0.6279 (p0) REVERT: d 95 MET cc_start: 0.5904 (tmm) cc_final: 0.5633 (tmm) REVERT: d 191 PHE cc_start: 0.7553 (m-10) cc_final: 0.7280 (m-10) REVERT: d 206 MET cc_start: 0.5915 (pmm) cc_final: 0.5377 (mpp) REVERT: e 67 MET cc_start: 0.5701 (ptt) cc_final: 0.5439 (ptt) REVERT: f 113 MET cc_start: 0.2871 (mpp) cc_final: 0.1665 (pmm) REVERT: f 267 ARG cc_start: 0.6838 (mtt180) cc_final: 0.6386 (ppt170) REVERT: f 340 MET cc_start: 0.0365 (ttt) cc_final: 0.0025 (ttt) REVERT: f 505 MET cc_start: 0.0259 (mmt) cc_final: -0.2132 (mpp) REVERT: f 825 MET cc_start: 0.4451 (ttt) cc_final: 0.4019 (mtt) REVERT: A 88 GLN cc_start: 0.9362 (tp-100) cc_final: 0.8753 (mm-40) REVERT: A 263 MET cc_start: 0.8895 (ppp) cc_final: 0.8526 (ppp) REVERT: A 277 ILE cc_start: 0.9502 (pt) cc_final: 0.9209 (mm) REVERT: A 301 GLU cc_start: 0.7579 (mm-30) cc_final: 0.7346 (mm-30) REVERT: A 410 LEU cc_start: 0.9395 (tt) cc_final: 0.9130 (tt) REVERT: A 414 ASN cc_start: 0.8727 (p0) cc_final: 0.7721 (p0) REVERT: B 93 GLU cc_start: 0.9213 (tp30) cc_final: 0.8937 (tp30) REVERT: B 102 LEU cc_start: 0.8604 (tp) cc_final: 0.8360 (mm) REVERT: B 214 MET cc_start: 0.8675 (tpt) cc_final: 0.8238 (tpt) REVERT: B 381 ASP cc_start: 0.8851 (p0) cc_final: 0.7690 (p0) REVERT: B 385 MET cc_start: 0.8113 (mmm) cc_final: 0.7501 (mmm) REVERT: B 408 ARG cc_start: 0.8816 (mtp-110) cc_final: 0.8086 (ttp80) REVERT: B 425 ASN cc_start: 0.8747 (t0) cc_final: 0.8360 (t0) REVERT: C 288 ASN cc_start: 0.8798 (m-40) cc_final: 0.8537 (t0) REVERT: C 296 ASN cc_start: 0.6983 (p0) cc_final: 0.6386 (t0) REVERT: C 391 MET cc_start: 0.8165 (tpt) cc_final: 0.7673 (tmm) REVERT: D 246 MET cc_start: 0.8051 (mmp) cc_final: 0.7805 (mmp) REVERT: D 284 GLU cc_start: 0.8040 (mp0) cc_final: 0.7355 (pm20) REVERT: D 296 MET cc_start: 0.8000 (tpp) cc_final: 0.7013 (ptp) REVERT: F 118 LYS cc_start: 0.6938 (pptt) cc_final: 0.6077 (mptt) REVERT: F 121 CYS cc_start: 0.7687 (m) cc_final: 0.7411 (m) REVERT: F 158 TYR cc_start: 0.9153 (m-10) cc_final: 0.8781 (m-10) REVERT: F 259 MET cc_start: 0.8603 (pmm) cc_final: 0.7857 (pmm) REVERT: F 310 MET cc_start: 0.8526 (tmm) cc_final: 0.8276 (tmm) REVERT: F 420 TYR cc_start: 0.9158 (m-80) cc_final: 0.8765 (m-80) REVERT: F 425 LEU cc_start: 0.9526 (tt) cc_final: 0.9146 (pp) REVERT: u 4 PHE cc_start: 0.7227 (m-80) cc_final: 0.6758 (m-80) REVERT: G 10 ASP cc_start: 0.8506 (m-30) cc_final: 0.7762 (m-30) REVERT: G 15 ILE cc_start: 0.9461 (tp) cc_final: 0.8995 (tp) REVERT: G 96 TYR cc_start: 0.8206 (t80) cc_final: 0.7827 (t80) REVERT: G 153 LYS cc_start: 0.8783 (ptmt) cc_final: 0.8469 (ptmt) REVERT: G 171 LYS cc_start: 0.9274 (mmtp) cc_final: 0.8974 (mmmt) REVERT: G 201 CYS cc_start: 0.9168 (m) cc_final: 0.8931 (m) REVERT: H 7 SER cc_start: 0.9158 (m) cc_final: 0.8774 (p) REVERT: H 74 LEU cc_start: 0.9113 (tt) cc_final: 0.8848 (pp) REVERT: H 79 MET cc_start: 0.7908 (ppp) cc_final: 0.7558 (tmm) REVERT: H 83 TYR cc_start: 0.8539 (t80) cc_final: 0.7335 (t80) REVERT: H 105 ILE cc_start: 0.9097 (tp) cc_final: 0.8835 (tp) REVERT: H 166 ASN cc_start: 0.8803 (t0) cc_final: 0.8175 (t0) REVERT: H 218 PHE cc_start: 0.9056 (t80) cc_final: 0.8820 (t80) REVERT: I 9 THR cc_start: 0.8641 (p) cc_final: 0.8027 (t) REVERT: I 76 VAL cc_start: 0.9405 (m) cc_final: 0.9141 (p) REVERT: I 149 GLN cc_start: 0.8027 (tm-30) cc_final: 0.7756 (tm-30) REVERT: I 167 ASN cc_start: 0.8792 (t0) cc_final: 0.8242 (t0) REVERT: I 216 LEU cc_start: 0.9434 (tt) cc_final: 0.8752 (tp) REVERT: I 225 ILE cc_start: 0.8768 (mt) cc_final: 0.8527 (mt) REVERT: J 28 LYS cc_start: 0.8995 (ptmm) cc_final: 0.8714 (ttpp) REVERT: J 65 LEU cc_start: 0.9515 (mm) cc_final: 0.8977 (tp) REVERT: J 91 CYS cc_start: 0.9453 (p) cc_final: 0.9055 (p) REVERT: J 132 LEU cc_start: 0.9102 (tp) cc_final: 0.8822 (mm) REVERT: K 78 MET cc_start: 0.7992 (ppp) cc_final: 0.7545 (ppp) REVERT: K 103 TYR cc_start: 0.9100 (m-80) cc_final: 0.8780 (m-10) REVERT: K 193 GLU cc_start: 0.8871 (pt0) cc_final: 0.8568 (pt0) REVERT: L 8 ASN cc_start: 0.8605 (m110) cc_final: 0.6902 (t0) REVERT: L 24 TYR cc_start: 0.8521 (m-10) cc_final: 0.8202 (m-10) REVERT: L 123 TYR cc_start: 0.9021 (t80) cc_final: 0.8216 (t80) REVERT: M 21 PHE cc_start: 0.8403 (m-10) cc_final: 0.8177 (m-10) REVERT: M 67 PHE cc_start: 0.7680 (m-10) cc_final: 0.7262 (m-10) REVERT: M 80 LEU cc_start: 0.8989 (tp) cc_final: 0.8382 (tp) REVERT: M 133 CYS cc_start: 0.8969 (p) cc_final: 0.8647 (m) REVERT: M 202 ASP cc_start: 0.8098 (p0) cc_final: 0.7615 (p0) REVERT: N 98 ILE cc_start: 0.9509 (mp) cc_final: 0.9209 (mp) REVERT: O 54 MET cc_start: 0.8658 (mmp) cc_final: 0.8313 (mmm) REVERT: O 62 ASN cc_start: 0.9481 (m-40) cc_final: 0.9192 (m110) REVERT: O 64 GLU cc_start: 0.8724 (pt0) cc_final: 0.8478 (tt0) REVERT: O 84 LYS cc_start: 0.9265 (ttpp) cc_final: 0.8983 (tttp) REVERT: O 172 ASN cc_start: 0.8804 (m-40) cc_final: 0.8328 (t0) REVERT: O 174 ASP cc_start: 0.7937 (t70) cc_final: 0.7646 (t70) REVERT: O 204 CYS cc_start: 0.8096 (p) cc_final: 0.7660 (t) REVERT: P 97 GLU cc_start: 0.9078 (tm-30) cc_final: 0.8839 (tm-30) REVERT: P 134 ASP cc_start: 0.8934 (p0) cc_final: 0.8453 (p0) REVERT: P 171 MET cc_start: 0.9300 (tpp) cc_final: 0.8897 (mmm) REVERT: Q 38 MET cc_start: 0.8954 (mpp) cc_final: 0.8696 (mpp) REVERT: Q 44 LEU cc_start: 0.8925 (tp) cc_final: 0.8477 (tt) REVERT: Q 54 VAL cc_start: 0.9580 (t) cc_final: 0.9135 (t) REVERT: Q 61 GLN cc_start: 0.9193 (pp30) cc_final: 0.8886 (pp30) REVERT: Q 62 LYS cc_start: 0.9703 (tmmt) cc_final: 0.9334 (tmmt) REVERT: Q 118 MET cc_start: 0.9027 (tpt) cc_final: 0.8691 (mmm) REVERT: Q 168 GLN cc_start: 0.8729 (tp40) cc_final: 0.8418 (tp-100) REVERT: Q 174 ASN cc_start: 0.9439 (t0) cc_final: 0.9130 (t0) REVERT: R 38 ASN cc_start: 0.8543 (m110) cc_final: 0.8150 (m-40) REVERT: R 45 MET cc_start: 0.8228 (pmm) cc_final: 0.8023 (pmm) REVERT: R 52 CYS cc_start: 0.9207 (m) cc_final: 0.8994 (m) REVERT: R 54 PHE cc_start: 0.8929 (t80) cc_final: 0.8495 (t80) REVERT: S 11 THR cc_start: 0.8047 (m) cc_final: 0.7381 (m) REVERT: S 54 CYS cc_start: 0.8272 (m) cc_final: 0.7748 (p) REVERT: S 68 ILE cc_start: 0.9672 (mm) cc_final: 0.9209 (pt) REVERT: S 73 LYS cc_start: 0.9046 (tppt) cc_final: 0.8648 (tptp) REVERT: S 83 MET cc_start: 0.8436 (tpt) cc_final: 0.8186 (tpt) REVERT: S 108 ASN cc_start: 0.8965 (m-40) cc_final: 0.8351 (m-40) REVERT: T 25 ASP cc_start: 0.8686 (p0) cc_final: 0.7852 (p0) REVERT: T 61 GLN cc_start: 0.8623 (mt0) cc_final: 0.7839 (tp40) REVERT: T 64 LYS cc_start: 0.9066 (tppt) cc_final: 0.8756 (tptt) REVERT: T 125 VAL cc_start: 0.9593 (t) cc_final: 0.9292 (t) REVERT: g 39 SER cc_start: 0.9053 (p) cc_final: 0.8533 (t) REVERT: g 70 PHE cc_start: 0.8837 (m-80) cc_final: 0.8494 (m-10) REVERT: g 80 MET cc_start: 0.8547 (mpp) cc_final: 0.8335 (mpp) REVERT: g 86 ASP cc_start: 0.8419 (m-30) cc_final: 0.7279 (m-30) REVERT: g 113 MET cc_start: 0.8934 (mmp) cc_final: 0.8663 (mmm) REVERT: g 125 TYR cc_start: 0.9041 (m-80) cc_final: 0.8227 (m-80) REVERT: g 179 LEU cc_start: 0.9064 (mt) cc_final: 0.8795 (mm) REVERT: g 209 ASP cc_start: 0.7293 (m-30) cc_final: 0.6687 (t0) REVERT: h 6 TYR cc_start: 0.5889 (m-10) cc_final: 0.5627 (m-10) REVERT: h 118 MET cc_start: 0.9339 (ttt) cc_final: 0.8807 (ttm) REVERT: h 171 LYS cc_start: 0.9123 (mtpt) cc_final: 0.8574 (mtmm) REVERT: i 103 GLU cc_start: 0.9217 (tt0) cc_final: 0.8673 (tp30) REVERT: i 105 ILE cc_start: 0.8975 (tt) cc_final: 0.8733 (tt) REVERT: i 107 CYS cc_start: 0.9063 (m) cc_final: 0.8201 (p) REVERT: i 151 ASP cc_start: 0.8838 (t0) cc_final: 0.8463 (t0) REVERT: i 197 LEU cc_start: 0.9682 (tp) cc_final: 0.9363 (pp) REVERT: j 12 PRO cc_start: 0.8980 (Cg_exo) cc_final: 0.8775 (Cg_endo) REVERT: j 30 SER cc_start: 0.9130 (m) cc_final: 0.8494 (p) REVERT: j 68 ASN cc_start: 0.8948 (p0) cc_final: 0.8722 (p0) REVERT: j 73 PHE cc_start: 0.8939 (p90) cc_final: 0.8497 (p90) REVERT: j 90 GLU cc_start: 0.9157 (tp30) cc_final: 0.8769 (tp30) REVERT: j 92 GLN cc_start: 0.9453 (tp40) cc_final: 0.9096 (tt0) REVERT: j 134 VAL cc_start: 0.9507 (t) cc_final: 0.9152 (p) REVERT: j 211 MET cc_start: 0.8515 (tpt) cc_final: 0.7220 (tpp) REVERT: k 59 MET cc_start: 0.7710 (ptp) cc_final: 0.6772 (ptp) REVERT: k 166 ASP cc_start: 0.7942 (m-30) cc_final: 0.7345 (p0) REVERT: k 185 TYR cc_start: 0.8514 (t80) cc_final: 0.8023 (t80) REVERT: k 203 LYS cc_start: 0.9414 (tttp) cc_final: 0.9144 (ptpt) REVERT: k 206 MET cc_start: 0.8318 (mtp) cc_final: 0.7547 (mtp) REVERT: l 26 MET cc_start: 0.8691 (mmp) cc_final: 0.8289 (mmm) REVERT: l 73 SER cc_start: 0.8961 (t) cc_final: 0.8203 (p) REVERT: l 133 LEU cc_start: 0.8967 (mt) cc_final: 0.8748 (mt) REVERT: m 27 MET cc_start: 0.8228 (mmt) cc_final: 0.7916 (tpt) REVERT: m 94 GLU cc_start: 0.9219 (tp30) cc_final: 0.8847 (tp30) REVERT: m 174 THR cc_start: 0.8579 (m) cc_final: 0.8337 (p) REVERT: n 51 ASP cc_start: 0.8659 (m-30) cc_final: 0.8307 (m-30) REVERT: n 84 LYS cc_start: 0.9067 (ttpp) cc_final: 0.8657 (pttm) REVERT: n 116 MET cc_start: 0.8408 (mmt) cc_final: 0.8049 (mmm) REVERT: o 63 LEU cc_start: 0.9533 (tp) cc_final: 0.9313 (tt) REVERT: o 64 GLU cc_start: 0.8585 (tm-30) cc_final: 0.8128 (tm-30) REVERT: o 84 LYS cc_start: 0.9390 (ttpt) cc_final: 0.8510 (ttmm) REVERT: o 86 MET cc_start: 0.8965 (tmm) cc_final: 0.8728 (tmm) REVERT: o 135 MET cc_start: 0.9539 (tpp) cc_final: 0.9001 (ttm) REVERT: o 152 LYS cc_start: 0.9379 (mtpt) cc_final: 0.8855 (mttp) REVERT: p 6 TYR cc_start: 0.9118 (t80) cc_final: 0.8796 (t80) REVERT: p 14 MET cc_start: 0.8851 (ptp) cc_final: 0.8295 (mpp) REVERT: p 31 GLN cc_start: 0.9111 (mt0) cc_final: 0.8763 (mt0) REVERT: p 90 MET cc_start: 0.8932 (mmm) cc_final: 0.8615 (mmp) REVERT: p 204 MET cc_start: 0.8428 (mmp) cc_final: 0.8117 (mmp) REVERT: q 8 GLN cc_start: 0.8367 (tm-30) cc_final: 0.7983 (tm-30) REVERT: q 69 MET cc_start: 0.9445 (tpp) cc_final: 0.8924 (tpp) REVERT: q 74 GLU cc_start: 0.8204 (pp20) cc_final: 0.8002 (pp20) REVERT: q 75 LEU cc_start: 0.8960 (mt) cc_final: 0.8170 (tp) REVERT: r 3 THR cc_start: 0.9044 (p) cc_final: 0.8377 (t) REVERT: r 67 GLU cc_start: 0.9150 (tt0) cc_final: 0.8582 (tp30) REVERT: r 72 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8698 (mm-30) REVERT: r 100 MET cc_start: 0.8536 (mtm) cc_final: 0.8074 (mtm) REVERT: s 48 ASP cc_start: 0.8583 (p0) cc_final: 0.8224 (p0) REVERT: s 77 HIS cc_start: 0.8619 (m90) cc_final: 0.8105 (m-70) REVERT: s 97 TYR cc_start: 0.9126 (t80) cc_final: 0.8823 (t80) REVERT: s 133 ASP cc_start: 0.8144 (t0) cc_final: 0.7944 (t0) REVERT: s 144 MET cc_start: 0.9236 (mmm) cc_final: 0.8984 (mmm) REVERT: t 43 MET cc_start: 0.9249 (tmm) cc_final: 0.8525 (tmm) REVERT: t 51 LEU cc_start: 0.9188 (tp) cc_final: 0.8364 (tt) REVERT: t 59 ASP cc_start: 0.8988 (m-30) cc_final: 0.8527 (m-30) REVERT: t 96 MET cc_start: 0.8989 (tpp) cc_final: 0.8729 (tmm) REVERT: t 122 LEU cc_start: 0.9189 (tp) cc_final: 0.8979 (tp) REVERT: t 127 MET cc_start: 0.8643 (ttt) cc_final: 0.7857 (mtp) outliers start: 3 outliers final: 1 residues processed: 1604 average time/residue: 0.8484 time to fit residues: 2401.6493 Evaluate side-chains 1240 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1238 time to evaluate : 9.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 781 optimal weight: 6.9990 chunk 1258 optimal weight: 0.5980 chunk 768 optimal weight: 0.9980 chunk 596 optimal weight: 2.9990 chunk 874 optimal weight: 2.9990 chunk 1320 optimal weight: 0.8980 chunk 1214 optimal weight: 0.8980 chunk 1051 optimal weight: 0.7980 chunk 109 optimal weight: 0.0030 chunk 811 optimal weight: 0.8980 chunk 644 optimal weight: 1.9990 overall best weight: 0.6390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 115 ASN ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 697 GLN ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 319 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN X 218 HIS ** X 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 178 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 291 HIS Z 96 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN Z 231 GLN Z 235 ASN ** b 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 379 ASN ** C 337 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 286 GLN ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 169 ASN I 84 ASN ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 122 ASN ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 28 ASN P 93 ASN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 79 ASN ** g 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 98 ASN ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** s 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 152 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7725 moved from start: 0.6548 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 102461 Z= 0.165 Angle : 0.649 17.694 138927 Z= 0.328 Chirality : 0.044 0.210 15975 Planarity : 0.004 0.078 18082 Dihedral : 5.948 167.404 14556 Min Nonbonded Distance : 1.942 Molprobity Statistics. All-atom Clashscore : 12.80 Ramachandran Plot: Outliers : 0.02 % Allowed : 7.31 % Favored : 92.67 % Rotamer: Outliers : 0.02 % Allowed : 0.38 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.18 (0.07), residues: 13272 helix: 0.26 (0.07), residues: 5971 sheet: -0.26 (0.12), residues: 1907 loop : -2.18 (0.08), residues: 5394 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP Y 364 HIS 0.012 0.001 HIS f 198 PHE 0.056 0.001 PHE d 71 TYR 0.034 0.001 TYR n 88 ARG 0.018 0.000 ARG J 124 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26544 Ramachandran restraints generated. 13272 Oldfield, 0 Emsley, 13272 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1588 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1586 time to evaluate : 9.281 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 188 MET cc_start: -0.3001 (ptm) cc_final: -0.3381 (ttm) REVERT: U 502 TYR cc_start: 0.5652 (m-10) cc_final: 0.5393 (m-80) REVERT: U 583 MET cc_start: 0.4231 (mmm) cc_final: 0.3697 (mmt) REVERT: U 685 GLN cc_start: 0.7024 (tm-30) cc_final: 0.6706 (tm-30) REVERT: V 100 MET cc_start: 0.4852 (ttm) cc_final: 0.4573 (mmm) REVERT: V 489 MET cc_start: 0.9119 (tmm) cc_final: 0.8866 (ppp) REVERT: W 60 MET cc_start: 0.6889 (mpp) cc_final: 0.6494 (mmm) REVERT: W 73 MET cc_start: 0.4801 (ptp) cc_final: 0.4204 (pmm) REVERT: W 129 ARG cc_start: 0.8534 (tpp-160) cc_final: 0.7977 (tpp80) REVERT: W 177 MET cc_start: 0.5679 (mmp) cc_final: 0.5186 (mmp) REVERT: W 184 GLU cc_start: 0.8762 (pp20) cc_final: 0.8539 (pp20) REVERT: W 209 ILE cc_start: 0.8261 (mm) cc_final: 0.7850 (tp) REVERT: W 228 ASN cc_start: 0.9292 (m-40) cc_final: 0.8857 (p0) REVERT: W 360 GLU cc_start: 0.8540 (tt0) cc_final: 0.8192 (pt0) REVERT: X 151 SER cc_start: 0.7741 (m) cc_final: 0.7300 (p) REVERT: X 170 GLN cc_start: 0.8066 (mm110) cc_final: 0.7294 (mt0) REVERT: X 198 ASN cc_start: 0.7305 (t0) cc_final: 0.6253 (t0) REVERT: X 243 ASP cc_start: 0.7517 (t0) cc_final: 0.7087 (t0) REVERT: X 318 ILE cc_start: 0.8881 (pt) cc_final: 0.8652 (tp) REVERT: X 322 HIS cc_start: 0.8873 (m-70) cc_final: 0.8567 (m-70) REVERT: X 368 MET cc_start: 0.8390 (tmm) cc_final: 0.8097 (tmm) REVERT: X 374 PHE cc_start: 0.8041 (t80) cc_final: 0.7621 (t80) REVERT: X 406 ASN cc_start: 0.8600 (m110) cc_final: 0.8304 (m-40) REVERT: Y 42 MET cc_start: 0.7733 (mmp) cc_final: 0.7258 (mmm) REVERT: Y 50 MET cc_start: 0.8672 (tmm) cc_final: 0.8247 (tmm) REVERT: Y 55 GLU cc_start: 0.6377 (mp0) cc_final: 0.6067 (pt0) REVERT: Y 142 PHE cc_start: 0.8404 (m-80) cc_final: 0.8201 (m-10) REVERT: Y 364 TRP cc_start: 0.7301 (p-90) cc_final: 0.6427 (p-90) REVERT: Z 46 LYS cc_start: 0.8841 (mmpt) cc_final: 0.8257 (tmtt) REVERT: a 87 MET cc_start: 0.7071 (ptm) cc_final: 0.6695 (ptt) REVERT: a 97 LEU cc_start: 0.8002 (pp) cc_final: 0.7593 (tp) REVERT: a 136 GLU cc_start: 0.8729 (mt-10) cc_final: 0.8457 (pt0) REVERT: a 173 TYR cc_start: 0.8956 (t80) cc_final: 0.8707 (t80) REVERT: a 349 MET cc_start: 0.8555 (mtm) cc_final: 0.8124 (mmp) REVERT: b 16 MET cc_start: 0.4383 (mmm) cc_final: 0.4130 (mmm) REVERT: b 30 GLN cc_start: 0.7727 (tt0) cc_final: 0.7334 (tp40) REVERT: b 86 PHE cc_start: 0.8206 (t80) cc_final: 0.7918 (t80) REVERT: c 61 PHE cc_start: 0.7628 (m-80) cc_final: 0.7098 (p90) REVERT: c 120 CYS cc_start: 0.6994 (m) cc_final: 0.6409 (m) REVERT: c 144 VAL cc_start: 0.6964 (t) cc_final: 0.6753 (t) REVERT: c 166 ASN cc_start: 0.8094 (m110) cc_final: 0.7015 (t0) REVERT: d 34 ASN cc_start: 0.7176 (p0) cc_final: 0.6269 (p0) REVERT: d 95 MET cc_start: 0.5880 (tmm) cc_final: 0.5593 (tmm) REVERT: d 191 PHE cc_start: 0.7511 (m-10) cc_final: 0.7248 (m-10) REVERT: d 206 MET cc_start: 0.5919 (pmm) cc_final: 0.5239 (mpp) REVERT: e 67 MET cc_start: 0.5704 (ptt) cc_final: 0.5429 (ptt) REVERT: f 113 MET cc_start: 0.2900 (mpp) cc_final: 0.1905 (pmm) REVERT: f 267 ARG cc_start: 0.6845 (mtt180) cc_final: 0.6405 (ppt170) REVERT: f 340 MET cc_start: 0.0259 (ttt) cc_final: -0.0027 (ttt) REVERT: f 505 MET cc_start: 0.0232 (mmt) cc_final: -0.2074 (mpp) REVERT: f 825 MET cc_start: 0.4457 (ttt) cc_final: 0.4008 (mtt) REVERT: A 88 GLN cc_start: 0.9361 (tp-100) cc_final: 0.8752 (mm-40) REVERT: A 263 MET cc_start: 0.8907 (ppp) cc_final: 0.8510 (ppp) REVERT: A 277 ILE cc_start: 0.9501 (pt) cc_final: 0.9190 (mm) REVERT: A 301 GLU cc_start: 0.7567 (mm-30) cc_final: 0.7349 (mm-30) REVERT: A 410 LEU cc_start: 0.9378 (tt) cc_final: 0.9122 (tt) REVERT: A 414 ASN cc_start: 0.8698 (p0) cc_final: 0.7701 (p0) REVERT: B 102 LEU cc_start: 0.8593 (tp) cc_final: 0.8356 (mm) REVERT: B 214 MET cc_start: 0.8674 (tpt) cc_final: 0.8255 (tpt) REVERT: B 381 ASP cc_start: 0.8873 (p0) cc_final: 0.7742 (p0) REVERT: B 385 MET cc_start: 0.8178 (mmm) cc_final: 0.7520 (mmm) REVERT: B 408 ARG cc_start: 0.8803 (mtp-110) cc_final: 0.8292 (ttp80) REVERT: C 138 MET cc_start: 0.8826 (mpp) cc_final: 0.8473 (mpp) REVERT: C 288 ASN cc_start: 0.8808 (m-40) cc_final: 0.8548 (t0) REVERT: C 296 ASN cc_start: 0.7003 (p0) cc_final: 0.6368 (t0) REVERT: C 391 MET cc_start: 0.8326 (tpt) cc_final: 0.7833 (tmm) REVERT: D 296 MET cc_start: 0.8146 (tpp) cc_final: 0.6843 (ptp) REVERT: E 220 ASN cc_start: 0.8979 (m110) cc_final: 0.8757 (m110) REVERT: E 264 MET cc_start: 0.7279 (tpt) cc_final: 0.6903 (tpp) REVERT: F 118 LYS cc_start: 0.6780 (pptt) cc_final: 0.5924 (mptt) REVERT: F 121 CYS cc_start: 0.7661 (m) cc_final: 0.7414 (m) REVERT: F 158 TYR cc_start: 0.9089 (m-10) cc_final: 0.8689 (m-10) REVERT: F 259 MET cc_start: 0.8603 (pmm) cc_final: 0.7861 (pmm) REVERT: F 310 MET cc_start: 0.8521 (tmm) cc_final: 0.8277 (tmm) REVERT: F 420 TYR cc_start: 0.9151 (m-80) cc_final: 0.8717 (m-80) REVERT: u 4 PHE cc_start: 0.7459 (m-80) cc_final: 0.6918 (m-80) REVERT: G 10 ASP cc_start: 0.8517 (m-30) cc_final: 0.7796 (m-30) REVERT: G 15 ILE cc_start: 0.9461 (tp) cc_final: 0.9003 (tp) REVERT: G 96 TYR cc_start: 0.8198 (t80) cc_final: 0.7869 (t80) REVERT: G 131 MET cc_start: 0.8501 (mmm) cc_final: 0.8180 (mmm) REVERT: G 153 LYS cc_start: 0.8847 (ptmt) cc_final: 0.8490 (ptmt) REVERT: G 155 ASP cc_start: 0.8944 (p0) cc_final: 0.8610 (p0) REVERT: G 171 LYS cc_start: 0.9310 (mmtp) cc_final: 0.8940 (mmmt) REVERT: H 7 SER cc_start: 0.9193 (m) cc_final: 0.8836 (p) REVERT: H 74 LEU cc_start: 0.9141 (tt) cc_final: 0.8863 (pp) REVERT: H 79 MET cc_start: 0.7941 (ppp) cc_final: 0.7592 (tmm) REVERT: H 83 TYR cc_start: 0.7977 (t80) cc_final: 0.7397 (t80) REVERT: H 105 ILE cc_start: 0.9061 (tp) cc_final: 0.8831 (tp) REVERT: H 166 ASN cc_start: 0.8847 (t0) cc_final: 0.8196 (t0) REVERT: H 218 PHE cc_start: 0.9081 (t80) cc_final: 0.8813 (t80) REVERT: I 9 THR cc_start: 0.8639 (p) cc_final: 0.8084 (t) REVERT: I 76 VAL cc_start: 0.9397 (m) cc_final: 0.9136 (p) REVERT: I 149 GLN cc_start: 0.8156 (tm-30) cc_final: 0.7857 (tm-30) REVERT: I 167 ASN cc_start: 0.8771 (t0) cc_final: 0.8189 (t0) REVERT: I 216 LEU cc_start: 0.9494 (tt) cc_final: 0.8799 (tp) REVERT: I 225 ILE cc_start: 0.8711 (mt) cc_final: 0.8505 (mt) REVERT: J 28 LYS cc_start: 0.9049 (ptmm) cc_final: 0.8751 (ttpp) REVERT: J 65 LEU cc_start: 0.9503 (mm) cc_final: 0.8987 (tp) REVERT: J 91 CYS cc_start: 0.9456 (p) cc_final: 0.9048 (p) REVERT: J 132 LEU cc_start: 0.9080 (tp) cc_final: 0.8824 (mm) REVERT: K 78 MET cc_start: 0.8025 (ppp) cc_final: 0.7712 (ppp) REVERT: K 103 TYR cc_start: 0.9097 (m-80) cc_final: 0.8825 (m-10) REVERT: K 107 MET cc_start: 0.7163 (ppp) cc_final: 0.6908 (ppp) REVERT: K 193 GLU cc_start: 0.8785 (pt0) cc_final: 0.8353 (pt0) REVERT: L 24 TYR cc_start: 0.8534 (m-10) cc_final: 0.8135 (m-10) REVERT: L 62 LYS cc_start: 0.9222 (mmtp) cc_final: 0.8916 (mmmm) REVERT: L 94 ASP cc_start: 0.8721 (p0) cc_final: 0.8319 (p0) REVERT: L 123 TYR cc_start: 0.9082 (t80) cc_final: 0.8274 (t80) REVERT: M 80 LEU cc_start: 0.8981 (tp) cc_final: 0.8373 (tp) REVERT: M 150 MET cc_start: 0.7003 (ptp) cc_final: 0.6534 (ptp) REVERT: M 202 ASP cc_start: 0.8106 (p0) cc_final: 0.7612 (p0) REVERT: N 95 MET cc_start: 0.7931 (ptp) cc_final: 0.7618 (ptp) REVERT: N 116 MET cc_start: 0.8820 (mmm) cc_final: 0.8585 (tpp) REVERT: O 54 MET cc_start: 0.8629 (mmp) cc_final: 0.8289 (mmm) REVERT: O 62 ASN cc_start: 0.9472 (m-40) cc_final: 0.9172 (m110) REVERT: O 64 GLU cc_start: 0.8764 (pt0) cc_final: 0.8551 (tt0) REVERT: O 84 LYS cc_start: 0.9297 (ttpp) cc_final: 0.8978 (tttp) REVERT: O 172 ASN cc_start: 0.8800 (m-40) cc_final: 0.8368 (t0) REVERT: O 174 ASP cc_start: 0.7915 (t70) cc_final: 0.7627 (t70) REVERT: P 97 GLU cc_start: 0.9035 (tm-30) cc_final: 0.8818 (tm-30) REVERT: P 134 ASP cc_start: 0.8882 (p0) cc_final: 0.8405 (p0) REVERT: P 171 MET cc_start: 0.9306 (tpp) cc_final: 0.8908 (mmm) REVERT: Q 38 MET cc_start: 0.9001 (mpp) cc_final: 0.8694 (mpp) REVERT: Q 54 VAL cc_start: 0.9562 (t) cc_final: 0.9128 (t) REVERT: Q 61 GLN cc_start: 0.9143 (pp30) cc_final: 0.8859 (pp30) REVERT: Q 62 LYS cc_start: 0.9703 (tmmt) cc_final: 0.9433 (ttpp) REVERT: Q 118 MET cc_start: 0.9011 (tpt) cc_final: 0.8647 (mmm) REVERT: Q 137 PHE cc_start: 0.8780 (m-80) cc_final: 0.8456 (m-80) REVERT: Q 166 GLU cc_start: 0.8949 (mp0) cc_final: 0.8612 (mp0) REVERT: Q 174 ASN cc_start: 0.9405 (t0) cc_final: 0.9120 (t0) REVERT: R 38 ASN cc_start: 0.8606 (m110) cc_final: 0.8058 (m-40) REVERT: R 45 MET cc_start: 0.8311 (pmm) cc_final: 0.8077 (pmm) REVERT: R 54 PHE cc_start: 0.8865 (t80) cc_final: 0.8439 (t80) REVERT: R 162 GLN cc_start: 0.9093 (mm-40) cc_final: 0.8628 (tp-100) REVERT: S 11 THR cc_start: 0.7924 (m) cc_final: 0.7271 (m) REVERT: S 29 LEU cc_start: 0.9230 (tt) cc_final: 0.8612 (mt) REVERT: S 39 ASP cc_start: 0.7815 (t0) cc_final: 0.7473 (t0) REVERT: S 54 CYS cc_start: 0.8217 (m) cc_final: 0.7654 (p) REVERT: S 108 ASN cc_start: 0.8963 (m-40) cc_final: 0.8250 (m-40) REVERT: T 25 ASP cc_start: 0.8721 (p0) cc_final: 0.7984 (p0) REVERT: T 61 GLN cc_start: 0.8615 (mt0) cc_final: 0.7842 (tp40) REVERT: T 69 GLN cc_start: 0.8991 (pp30) cc_final: 0.8245 (tp40) REVERT: T 70 MET cc_start: 0.9305 (mtp) cc_final: 0.8528 (mmm) REVERT: g 39 SER cc_start: 0.9047 (p) cc_final: 0.8587 (t) REVERT: g 70 PHE cc_start: 0.8922 (m-80) cc_final: 0.8539 (m-10) REVERT: g 86 ASP cc_start: 0.8302 (m-30) cc_final: 0.7381 (m-30) REVERT: g 88 ARG cc_start: 0.8503 (ptp-170) cc_final: 0.8239 (mtt180) REVERT: g 113 MET cc_start: 0.8911 (mmp) cc_final: 0.8646 (mmm) REVERT: g 125 TYR cc_start: 0.9121 (m-80) cc_final: 0.8172 (m-80) REVERT: g 179 LEU cc_start: 0.9047 (mt) cc_final: 0.8790 (mm) REVERT: g 209 ASP cc_start: 0.7121 (m-30) cc_final: 0.6537 (t0) REVERT: h 6 TYR cc_start: 0.5744 (m-10) cc_final: 0.5476 (m-10) REVERT: h 118 MET cc_start: 0.9335 (ttt) cc_final: 0.9041 (mmm) REVERT: i 103 GLU cc_start: 0.9189 (tt0) cc_final: 0.8653 (tp30) REVERT: i 151 ASP cc_start: 0.8893 (t0) cc_final: 0.8487 (t0) REVERT: i 197 LEU cc_start: 0.9670 (tp) cc_final: 0.9356 (pp) REVERT: j 12 PRO cc_start: 0.8972 (Cg_exo) cc_final: 0.8768 (Cg_endo) REVERT: j 68 ASN cc_start: 0.8947 (p0) cc_final: 0.8700 (p0) REVERT: j 73 PHE cc_start: 0.8908 (p90) cc_final: 0.8475 (p90) REVERT: j 92 GLN cc_start: 0.9457 (tp40) cc_final: 0.9078 (tt0) REVERT: j 133 ILE cc_start: 0.9328 (mm) cc_final: 0.9121 (mm) REVERT: j 134 VAL cc_start: 0.9493 (t) cc_final: 0.9143 (p) REVERT: j 211 MET cc_start: 0.8511 (tpt) cc_final: 0.7180 (tpp) REVERT: k 59 MET cc_start: 0.7661 (ptp) cc_final: 0.6724 (ptp) REVERT: k 166 ASP cc_start: 0.7895 (m-30) cc_final: 0.7287 (p0) REVERT: k 185 TYR cc_start: 0.8503 (t80) cc_final: 0.7880 (t80) REVERT: k 203 LYS cc_start: 0.9398 (tttp) cc_final: 0.9150 (ptpt) REVERT: k 206 MET cc_start: 0.8338 (mtp) cc_final: 0.7569 (mtp) REVERT: l 26 MET cc_start: 0.8630 (mmp) cc_final: 0.8269 (mmm) REVERT: l 73 SER cc_start: 0.8922 (t) cc_final: 0.8257 (p) REVERT: l 133 LEU cc_start: 0.8957 (mt) cc_final: 0.8742 (mt) REVERT: l 139 ASP cc_start: 0.8193 (m-30) cc_final: 0.7938 (m-30) REVERT: m 27 MET cc_start: 0.8222 (mmt) cc_final: 0.7885 (tpt) REVERT: m 94 GLU cc_start: 0.9219 (tp30) cc_final: 0.8849 (tp30) REVERT: m 174 THR cc_start: 0.8540 (m) cc_final: 0.8292 (p) REVERT: n 51 ASP cc_start: 0.8595 (m-30) cc_final: 0.8207 (m-30) REVERT: n 84 LYS cc_start: 0.9041 (ttpp) cc_final: 0.8655 (pttm) REVERT: n 88 TYR cc_start: 0.8392 (t80) cc_final: 0.8118 (t80) REVERT: n 116 MET cc_start: 0.8430 (mmt) cc_final: 0.8063 (mmm) REVERT: o 63 LEU cc_start: 0.9528 (tp) cc_final: 0.9320 (tt) REVERT: o 64 GLU cc_start: 0.8480 (tm-30) cc_final: 0.8017 (tm-30) REVERT: o 84 LYS cc_start: 0.9415 (ttpt) cc_final: 0.8610 (ttmm) REVERT: o 86 MET cc_start: 0.8961 (tmm) cc_final: 0.8694 (tmm) REVERT: o 135 MET cc_start: 0.9554 (tpp) cc_final: 0.9038 (ttm) REVERT: o 152 LYS cc_start: 0.9353 (mtpt) cc_final: 0.8807 (mttp) REVERT: p 6 TYR cc_start: 0.9087 (t80) cc_final: 0.8790 (t80) REVERT: p 14 MET cc_start: 0.8705 (ptp) cc_final: 0.7470 (mpp) REVERT: p 31 GLN cc_start: 0.9081 (mt0) cc_final: 0.8740 (mt0) REVERT: p 90 MET cc_start: 0.8924 (mmm) cc_final: 0.8654 (mmp) REVERT: q 8 GLN cc_start: 0.8342 (tm-30) cc_final: 0.7964 (tm-30) REVERT: q 69 MET cc_start: 0.9436 (tpp) cc_final: 0.8932 (tpp) REVERT: q 75 LEU cc_start: 0.9029 (mt) cc_final: 0.8277 (tp) REVERT: r 3 THR cc_start: 0.9011 (p) cc_final: 0.8378 (t) REVERT: r 67 GLU cc_start: 0.9154 (tt0) cc_final: 0.8596 (tp30) REVERT: r 72 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8710 (mm-30) REVERT: r 100 MET cc_start: 0.8596 (mtm) cc_final: 0.8180 (mtm) REVERT: s 48 ASP cc_start: 0.8580 (p0) cc_final: 0.8272 (p0) REVERT: s 69 GLU cc_start: 0.9089 (mm-30) cc_final: 0.8370 (mm-30) REVERT: s 77 HIS cc_start: 0.8595 (m90) cc_final: 0.8072 (m-70) REVERT: s 97 TYR cc_start: 0.9113 (t80) cc_final: 0.8846 (t80) REVERT: s 125 ASP cc_start: 0.9435 (t70) cc_final: 0.8706 (m-30) REVERT: s 133 ASP cc_start: 0.8100 (t0) cc_final: 0.7834 (t0) REVERT: s 144 MET cc_start: 0.9281 (mmm) cc_final: 0.9026 (mmm) REVERT: s 158 MET cc_start: 0.6311 (pmm) cc_final: 0.6089 (pmm) REVERT: t 43 MET cc_start: 0.9297 (tmm) cc_final: 0.8573 (tmm) REVERT: t 51 LEU cc_start: 0.9151 (tp) cc_final: 0.8332 (tt) REVERT: t 59 ASP cc_start: 0.8862 (m-30) cc_final: 0.8424 (m-30) REVERT: t 64 LYS cc_start: 0.9311 (tppt) cc_final: 0.9086 (mmmm) REVERT: t 70 MET cc_start: 0.9158 (ttt) cc_final: 0.8091 (tmm) REVERT: t 96 MET cc_start: 0.8978 (tpp) cc_final: 0.8737 (tmm) REVERT: t 126 ASP cc_start: 0.8834 (t0) cc_final: 0.8633 (t70) REVERT: t 127 MET cc_start: 0.8577 (ttt) cc_final: 0.7817 (mtp) REVERT: t 167 ASP cc_start: 0.8378 (p0) cc_final: 0.8109 (p0) REVERT: t 173 MET cc_start: 0.9209 (mmm) cc_final: 0.8670 (mmm) outliers start: 2 outliers final: 2 residues processed: 1588 average time/residue: 0.8672 time to fit residues: 2439.5723 Evaluate side-chains 1226 residues out of total 11444 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1224 time to evaluate : 9.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1325 random chunks: chunk 834 optimal weight: 3.9990 chunk 1119 optimal weight: 0.0270 chunk 322 optimal weight: 10.0000 chunk 969 optimal weight: 1.9990 chunk 155 optimal weight: 0.9990 chunk 292 optimal weight: 8.9990 chunk 1052 optimal weight: 3.9990 chunk 440 optimal weight: 4.9990 chunk 1081 optimal weight: 0.0770 chunk 133 optimal weight: 0.0000 chunk 193 optimal weight: 3.9990 overall best weight: 0.6204 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 422 ASN ** X 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 178 ASN Y 291 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 157 HIS Z 202 ASN Z 231 GLN Z 235 ASN ** b 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 329 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 337 ASN D 286 GLN ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 169 ASN ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 205 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 85 GLN P 93 ASN ** Q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 151 GLN S 79 ASN g 53 GLN ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 98 ASN k 155 HIS ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN s 8 ASN ** s 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3805 r_free = 0.3805 target = 0.096471 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.070342 restraints weight = 503098.474| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.072438 restraints weight = 296154.252| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3351 r_free = 0.3351 target = 0.073319 restraints weight = 177350.536| |-----------------------------------------------------------------------------| r_work (final): 0.3283 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3283 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3283 r_free = 0.3283 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3283 r_free = 0.3283 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.3283 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7874 moved from start: 0.6670 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 102461 Z= 0.162 Angle : 0.647 17.667 138927 Z= 0.327 Chirality : 0.044 0.203 15975 Planarity : 0.004 0.077 18082 Dihedral : 5.862 168.348 14556 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 12.60 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.08 % Favored : 92.89 % Rotamer: Outliers : 0.03 % Allowed : 0.32 % Favored : 99.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.22 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.12 (0.07), residues: 13272 helix: 0.31 (0.07), residues: 5980 sheet: -0.23 (0.12), residues: 1907 loop : -2.15 (0.08), residues: 5385 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP Z 94 HIS 0.014 0.001 HIS d 96 PHE 0.024 0.001 PHE a 293 TYR 0.026 0.001 TYR g 96 ARG 0.011 0.000 ARG U 601 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 37148.52 seconds wall clock time: 646 minutes 59.83 seconds (38819.83 seconds total)