Starting phenix.real_space_refine on Thu Feb 22 22:15:40 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5vfp_8663/02_2024/5vfp_8663_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5vfp_8663/02_2024/5vfp_8663.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5vfp_8663/02_2024/5vfp_8663.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5vfp_8663/02_2024/5vfp_8663.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5vfp_8663/02_2024/5vfp_8663_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5vfp_8663/02_2024/5vfp_8663_updated.pdb" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 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: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 12 5.49 5 S 591 5.16 5 C 64005 2.51 5 N 17427 2.21 5 O 19306 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "G ARG 11": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "G PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "K ARG 10": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "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 "O TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 93": "NH1" <-> "NH2" Residue "S PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 173": "NH1" <-> "NH2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 182": "NH1" <-> "NH2" Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U PHE 627": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 355": "NH1" <-> "NH2" Residue "V ARG 368": "NH1" <-> "NH2" Residue "V ARG 397": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "NH1" <-> "NH2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 137": "NH1" <-> "NH2" Residue "Y ARG 176": "NH1" <-> "NH2" Residue "Y ARG 177": "NH1" <-> "NH2" Residue "Y ARG 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 342": "NH1" <-> "NH2" Residue "Z ARG 267": "NH1" <-> "NH2" Residue "a PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 70": "NH1" <-> "NH2" Residue "a ARG 196": "NH1" <-> "NH2" Residue "a ARG 226": "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 TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c PHE 118": "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 175": "NH1" <-> "NH2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "g PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 4": "NH1" <-> "NH2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "o ARG 201": "NH1" <-> "NH2" Residue "p ARG 66": "NH1" <-> "NH2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 307": "NH1" <-> "NH2" Residue "B ARG 343": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "C ARG 374": "NH1" <-> "NH2" Residue "D TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "E ARG 251": "NH1" <-> "NH2" Residue "E ARG 255": "NH1" <-> "NH2" Residue "E ARG 291": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "f PHE 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 388": "OD1" <-> "OD2" Residue "f GLU 641": "OE1" <-> "OE2" Residue "f TYR 751": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 803": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 101342 Number of models: 1 Model: "" Number of chains: 51 Chain: "G" Number of atoms: 1820 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1820 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'CIS': 2, 'PTRANS': 8, 'TRANS': 228} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "H" Number of atoms: 1688 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1688 Classifications: {'peptide': 230} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'CIS': 3, 'PTRANS': 10, 'TRANS': 216} 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: 1895 Number of conformers: 1 Conformer: "" Number of residues, atoms: 248, 1895 Classifications: {'peptide': 248} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'CIS': 3, 'PTRANS': 5, 'TRANS': 239} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "J" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1704 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'CIS': 3, 'PTRANS': 6, 'TRANS': 229} Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 223 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 82 Chain: "K" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1729 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'CIS': 2, 'PTRANS': 7, 'TRANS': 218} Chain breaks: 1 Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "L" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "M" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'CIS': 1, 'PTRANS': 5, 'TRANS': 233} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "N" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "O" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1585 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "Q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "R" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "U" Number of atoms: 6287 Number of conformers: 1 Conformer: "" Number of residues, atoms: 806, 6287 Classifications: {'peptide': 806} Link IDs: {'PTRANS': 26, 'TRANS': 779} Chain breaks: 3 Chain: "V" Number of atoms: 3808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 473, 3808 Classifications: {'peptide': 473} Link IDs: {'PTRANS': 21, 'TRANS': 451} Chain: "W" Number of atoms: 3703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3703 Classifications: {'peptide': 456} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 447} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2281 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 9, 'TRANS': 276} Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 2187 Number of conformers: 1 Conformer: "" Number of residues, atoms: 278, 2187 Classifications: {'peptide': 278} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 267} Chain breaks: 1 Chain: "d" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2116 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 245} Chain: "e" Number of atoms: 334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 334 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 38} Chain breaks: 1 Chain: "g" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "h" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "i" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "j" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1704 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 223 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 82 Chain: "k" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "l" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "m" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "n" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "o" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'CIS': 1, 'PTRANS': 9, 'TRANS': 209} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "p" Number of atoms: 1585 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1585 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "r" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "s" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "t" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "X" Number of atoms: 3009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3009 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 369} Chain: "A" Number of atoms: 2893 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 2893 Classifications: {'peptide': 380} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'CIS': 1, 'PTRANS': 21, 'TRANS': 357} Chain breaks: 1 Unresolved non-hydrogen bonds: 92 Unresolved non-hydrogen angles: 117 Unresolved non-hydrogen dihedrals: 67 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 42 Chain: "B" Number of atoms: 2806 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 2806 Classifications: {'peptide': 370} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'CIS': 6, 'PTRANS': 17, 'TRANS': 346} Chain breaks: 1 Unresolved non-hydrogen bonds: 113 Unresolved non-hydrogen angles: 142 Unresolved non-hydrogen dihedrals: 91 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 8, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 80 Chain: "C" Number of atoms: 2859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 363, 2859 Classifications: {'peptide': 363} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 346} Chain breaks: 1 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 3040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3040 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'CIS': 5, 'PTRANS': 17, 'TRANS': 357} Chain: "E" Number of atoms: 2860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2860 Classifications: {'peptide': 375} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 18, 'TRANS': 356} Unresolved non-hydrogen bonds: 121 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 98 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 7, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 67 Chain: "F" Number of atoms: 2859 Number of conformers: 1 Conformer: "" Number of residues, atoms: 376, 2859 Classifications: {'peptide': 376} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'CIS': 3, 'PTRANS': 17, 'TRANS': 355} Chain breaks: 1 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 115 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'HIS:plan': 1, 'ARG:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 42 Chain: "f" Number of atoms: 5319 Number of conformers: 1 Conformer: "" Number of residues, atoms: 689, 5319 Classifications: {'peptide': 689} Link IDs: {'PTRANS': 25, 'TRANS': 663} Chain breaks: 9 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: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Residues with excluded nonbonded symmetry interactions: 8 residue: pdb=" N GLY Z 30 " occ=0.61 ... (2 atoms not shown) pdb=" O GLY Z 30 " occ=0.61 residue: pdb=" N ILE b 90 " occ=0.41 ... (6 atoms not shown) pdb=" CD1 ILE b 90 " occ=0.41 residue: pdb=" N SER b 115 " occ=0.85 ... (4 atoms not shown) pdb=" OG SER b 115 " occ=0.85 residue: pdb=" N ILE b 140 " occ=0.75 ... (6 atoms not shown) pdb=" CD1 ILE b 140 " occ=0.75 residue: pdb=" N VAL b 173 " occ=0.91 ... (5 atoms not shown) pdb=" CG2 VAL b 173 " occ=0.91 residue: pdb=" N SER d 70 " occ=0.34 ... (4 atoms not shown) pdb=" OG SER d 70 " occ=0.34 residue: pdb=" N MET d 144 " occ=0.77 ... (6 atoms not shown) pdb=" CE MET d 144 " occ=0.77 residue: pdb=" N ALA X 359 " occ=0.34 ... (3 atoms not shown) pdb=" CB ALA X 359 " occ=0.34 Time building chain proxies: 37.72, per 1000 atoms: 0.37 Number of scatterers: 101342 At special positions: 0 Unit cell: (333, 207.75, 216.75, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 591 16.00 P 12 15.00 O 19306 8.00 N 17427 7.00 C 64005 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.02 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " distance=2.02 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.15 Conformation dependent library (CDL) restraints added in 13.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" NE2 HIS c 115 " 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24418 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: 486 helices and 78 sheets defined 55.9% alpha, 13.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 45.94 Creating SS restraints... Processing helix chain 'G' and resid 22 through 36 removed outlier: 4.418A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLY G 36 " --> pdb=" O ILE G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 5.681A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 4.747A 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 Processing helix chain 'G' and resid 110 through 129 removed outlier: 3.728A pdb=" N LEU G 114 " --> pdb=" O PRO G 110 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N ALA G 129 " --> pdb=" O TYR G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 183 removed outlier: 3.564A pdb=" N SER G 175 " --> pdb=" O LYS G 171 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 5.596A pdb=" N THR G 194 " --> pdb=" O THR G 190 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 5.577A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 4.662A pdb=" N ALA H 25 " --> pdb=" O GLN H 21 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.873A pdb=" N VAL H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N HIS H 63 " --> pdb=" O GLU H 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 58 through 63' Processing helix chain 'H' and resid 79 through 102 removed outlier: 3.692A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 5.488A pdb=" N SER H 124 " --> pdb=" O GLU H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 Processing helix chain 'H' and resid 183 through 199 removed outlier: 4.078A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 209 removed outlier: 4.182A pdb=" N ILE H 208 " --> pdb=" O THR H 204 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N GLU H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 204 through 209' Processing helix chain 'H' and resid 222 through 231 removed outlier: 3.667A pdb=" N ALA H 231 " --> pdb=" O LYS H 227 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 10 removed outlier: 6.791A pdb=" N PHE H 8 " --> pdb=" O GLY H 5 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N SER H 9 " --> pdb=" O TYR H 6 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N LEU H 10 " --> pdb=" O SER H 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 5 through 10' Processing helix chain 'I' and resid 18 through 31 removed outlier: 4.637A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.549A pdb=" N GLU I 89 " --> pdb=" O VAL I 85 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 6.240A pdb=" N LEU I 110 " --> pdb=" O PRO I 106 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) Processing helix chain 'I' and resid 166 through 179 removed outlier: 5.023A pdb=" N ALA I 170 " --> pdb=" O ASN I 166 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ALA I 171 " --> pdb=" O ASN I 167 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 Processing helix chain 'I' and resid 207 through 212 removed outlier: 4.015A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 207 through 212' Processing helix chain 'I' and resid 229 through 250 removed outlier: 4.102A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLU I 250 " --> pdb=" O LYS I 246 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 3.781A pdb=" N GLN J 23 " --> pdb=" O VAL J 19 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N VAL J 26 " --> pdb=" O ALA J 22 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.838A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL J 98 " --> pdb=" O HIS J 94 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 121 removed outlier: 3.863A pdb=" N SER J 121 " --> pdb=" O ARG J 117 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 3.504A pdb=" N LEU J 172 " --> pdb=" O VAL J 168 " (cutoff:3.500A) Processing helix chain 'J' and resid 183 through 198 Processing helix chain 'J' and resid 221 through 240 removed outlier: 3.517A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 4.405A pdb=" N GLU j 20 " --> pdb=" O LEU j 16 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N TYR j 21 " --> pdb=" O PHE j 17 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N VAL j 26 " --> pdb=" O ALA j 22 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 76 through 98 removed outlier: 4.014A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.500A pdb=" N ILE j 107 " --> pdb=" O THR j 103 " (cutoff:3.500A) removed outlier: 5.925A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 3.750A pdb=" N LYS j 174 " --> pdb=" O GLU j 170 " (cutoff:3.500A) Processing helix chain 'j' and resid 183 through 198 removed outlier: 3.986A pdb=" N VAL j 198 " --> pdb=" O ALA j 194 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 240 removed outlier: 3.524A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU j 240 " --> pdb=" O LYS j 236 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 34 removed outlier: 5.584A pdb=" N TYR K 26 " --> pdb=" O PHE K 22 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) Processing helix chain 'K' and resid 81 through 104 removed outlier: 3.749A pdb=" N GLN K 97 " --> pdb=" O ARG K 93 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 123 removed outlier: 4.445A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N PHE K 123 " --> pdb=" O LEU K 119 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.511A pdb=" N ALA K 177 " --> pdb=" O ALA K 173 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.079A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.068A 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: 6.484A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP K 240 " --> pdb=" O GLU K 236 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE K 241 " --> pdb=" O VAL K 237 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 34 removed outlier: 3.573A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) Processing helix chain 'k' and resid 81 through 104 removed outlier: 4.492A pdb=" N ALA k 85 " --> pdb=" O LEU k 81 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 123 removed outlier: 4.506A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N PHE k 123 " --> pdb=" O LEU k 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.584A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.277A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 5.801A 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: 6.705A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ILE k 241 " --> pdb=" O VAL k 237 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 32 removed outlier: 3.635A pdb=" N GLU L 23 " --> pdb=" O ILE L 19 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLN L 31 " --> pdb=" O GLU L 27 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.663A pdb=" N ALA L 81 " --> pdb=" O LEU L 77 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 121 removed outlier: 3.729A pdb=" N LEU L 108 " --> pdb=" O PRO L 104 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix Processing helix chain 'L' and resid 165 through 180 removed outlier: 5.114A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 200 removed outlier: 5.254A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 3.747A 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 225 through 235 removed outlier: 5.579A pdb=" N VAL L 229 " --> pdb=" O ASP L 225 " (cutoff:3.500A) Proline residue: L 231 - end of helix removed outlier: 3.573A pdb=" N GLU L 234 " --> pdb=" O SER L 230 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N GLY L 235 " --> pdb=" O PRO L 231 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 9 removed outlier: 4.657A pdb=" N ASN L 8 " --> pdb=" O GLN L 5 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ASP L 9 " --> pdb=" O TYR L 6 " (cutoff:3.500A) Processing helix chain 'l' and resid 19 through 32 removed outlier: 3.795A pdb=" N GLU l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLN l 31 " --> pdb=" O GLU l 27 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.892A pdb=" N ALA l 81 " --> pdb=" O LEU l 77 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 121 removed outlier: 3.768A pdb=" N LEU l 108 " --> pdb=" O PRO l 104 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix Processing helix chain 'l' and resid 165 through 180 removed outlier: 5.072A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 200 removed outlier: 5.177A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 3.669A 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 225 through 235 removed outlier: 5.627A pdb=" N VAL l 229 " --> pdb=" O ASP l 225 " (cutoff:3.500A) Proline residue: l 231 - end of helix removed outlier: 3.721A pdb=" N GLU l 234 " --> pdb=" O SER l 230 " (cutoff:3.500A) removed outlier: 5.556A pdb=" N GLY l 235 " --> pdb=" O PRO l 231 " (cutoff:3.500A) Processing helix chain 'l' and resid 4 through 9 removed outlier: 4.778A pdb=" N ASN l 8 " --> pdb=" O GLN l 5 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N ASP l 9 " --> pdb=" O TYR l 6 " (cutoff:3.500A) Processing helix chain 'M' and resid 20 through 34 removed outlier: 4.056A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.789A pdb=" N TYR M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 179 removed outlier: 3.579A pdb=" N LYS M 173 " --> pdb=" O ARG M 169 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) Processing helix chain 'M' and resid 185 through 202 removed outlier: 4.088A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N ASP M 202 " --> pdb=" O TYR M 198 " (cutoff:3.500A) Processing helix chain 'M' and resid 228 through 233 removed outlier: 4.849A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) Processing helix chain 'M' and resid 234 through 243 removed outlier: 3.766A pdb=" N TYR M 238 " --> pdb=" O GLU M 234 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLU M 241 " --> pdb=" O LYS M 237 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 4.194A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 Processing helix chain 'm' and resid 107 through 125 removed outlier: 3.967A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 179 removed outlier: 3.629A pdb=" N LYS m 173 " --> pdb=" O ARG m 169 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 202 removed outlier: 4.135A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASP m 202 " --> pdb=" O TYR m 198 " (cutoff:3.500A) Processing helix chain 'm' and resid 228 through 233 removed outlier: 4.833A pdb=" N ARG m 232 " --> pdb=" O PRO m 228 " (cutoff:3.500A) Processing helix chain 'm' and resid 234 through 243 removed outlier: 3.730A pdb=" N TYR m 238 " --> pdb=" O GLU m 234 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N GLU m 241 " --> pdb=" O LYS m 237 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 removed outlier: 3.961A pdb=" N THR N 52 " --> pdb=" O SER N 48 " (cutoff:3.500A) Processing helix chain 'N' and resid 75 through 91 removed outlier: 3.549A pdb=" N ALA N 79 " --> pdb=" O LEU N 75 " (cutoff:3.500A) Processing helix chain 'N' and resid 132 through 142 removed outlier: 4.479A pdb=" N ASP N 140 " --> pdb=" O TYR N 136 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N ALA N 141 " --> pdb=" O GLY N 137 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 Processing helix chain 'n' and resid 48 through 71 removed outlier: 4.015A pdb=" N THR n 52 " --> pdb=" O SER n 48 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 91 removed outlier: 3.678A pdb=" N ALA n 79 " --> pdb=" O LEU n 75 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N TYR n 90 " --> pdb=" O MET n 86 " (cutoff:3.500A) Processing helix chain 'n' and resid 132 through 142 removed outlier: 4.360A pdb=" N ASP n 140 " --> pdb=" O TYR n 136 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ALA n 141 " --> pdb=" O GLY n 137 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 Processing helix chain 'O' and resid 48 through 71 Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.641A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 4.193A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 4.166A pdb=" N ASP O 166 " --> pdb=" O GLY O 162 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.750A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN o 91 " --> pdb=" O LEU o 87 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 4.145A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 4.108A pdb=" N ASP o 166 " --> pdb=" O GLY o 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 5.049A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) Processing helix chain 'P' and resid 56 through 79 removed outlier: 4.097A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 4.189A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 154 removed outlier: 5.756A pdb=" N MET P 146 " --> pdb=" O CYS P 142 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 4.767A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 5.040A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) Processing helix chain 'p' and resid 56 through 79 removed outlier: 4.151A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 4.201A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.648A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 154 removed outlier: 5.460A pdb=" N MET p 146 " --> pdb=" O CYS p 142 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 4.747A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 72 removed outlier: 4.925A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N GLN Q 55 " --> pdb=" O GLY Q 51 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 94 removed outlier: 4.205A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.902A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N TYR Q 147 " --> pdb=" O LEU Q 143 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.984A pdb=" N LYS Q 169 " --> pdb=" O GLU Q 165 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG Q 170 " --> pdb=" O GLU Q 166 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 49 through 72 removed outlier: 4.275A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLN q 55 " --> pdb=" O GLY q 51 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 94 removed outlier: 4.198A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 3.959A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N TYR q 146 " --> pdb=" O ILE q 142 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR q 147 " --> pdb=" O LEU q 143 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 4.054A pdb=" N LYS q 169 " --> pdb=" O GLU q 165 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N ARG q 170 " --> pdb=" O GLU q 166 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 4.040A pdb=" N CYS R 52 " --> pdb=" O GLY R 48 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 4.119A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.816A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 Processing helix chain 'R' and resid 191 through 200 Processing helix chain 'r' and resid 48 through 71 removed outlier: 4.032A pdb=" N CYS r 52 " --> pdb=" O GLY r 48 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.527A pdb=" N ALA r 79 " --> pdb=" O SER r 75 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.661A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 Processing helix chain 'r' and resid 191 through 200 Processing helix chain 'S' and resid 57 through 79 Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.704A pdb=" N ILE S 88 " --> pdb=" O THR S 84 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 removed outlier: 3.569A pdb=" N LEU S 145 " --> pdb=" O ALA S 141 " (cutoff:3.500A) Proline residue: S 147 - end of helix Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.675A pdb=" N ALA S 171 " --> pdb=" O SER S 167 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 Processing helix chain 's' and resid 84 through 100 removed outlier: 3.592A pdb=" N ILE s 88 " --> pdb=" O THR s 84 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 Proline residue: s 147 - end of helix Processing helix chain 's' and resid 167 through 186 removed outlier: 3.543A pdb=" N ALA s 171 " --> pdb=" O SER s 167 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.913A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 4.001A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 157 removed outlier: 4.190A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix Processing helix chain 'T' and resid 161 through 180 Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.452A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.318A 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: 3.933A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.586A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 157 removed outlier: 4.619A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.617A pdb=" N GLU t 155 " --> pdb=" O ARG t 151 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 Processing helix chain 't' and resid 209 through 215 removed outlier: 4.448A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.467A 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 'U' and resid 16 through 31 removed outlier: 4.518A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 42 removed outlier: 4.740A pdb=" N ILE U 38 " --> pdb=" O PHE U 34 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N SER U 39 " --> pdb=" O TRP U 35 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N GLU U 40 " --> pdb=" O ALA U 36 " (cutoff:3.500A) Processing helix chain 'U' and resid 43 through 52 removed outlier: 6.012A pdb=" N GLU U 52 " --> pdb=" O LEU U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 Processing helix chain 'U' and resid 73 through 84 Processing helix chain 'U' and resid 85 through 91 removed outlier: 3.779A pdb=" N ASN U 89 " --> pdb=" O GLY U 85 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ASN U 91 " --> pdb=" O LEU U 87 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 117 removed outlier: 4.341A pdb=" N ASP U 117 " --> pdb=" O VAL U 113 " (cutoff:3.500A) Processing helix chain 'U' and resid 127 through 145 removed outlier: 3.904A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASN U 135 " --> pdb=" O GLU U 131 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 3.686A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 169 removed outlier: 3.863A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LYS U 165 " --> pdb=" O ASP U 161 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) Processing helix chain 'U' and resid 173 through 188 removed outlier: 3.840A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) Processing helix chain 'U' and resid 190 through 209 removed outlier: 3.784A pdb=" N ARG U 194 " --> pdb=" O ASN U 190 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N ASN U 195 " --> pdb=" O LYS U 191 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N GLU U 209 " --> pdb=" O TYR U 205 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 223 removed outlier: 5.084A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ILE U 221 " --> pdb=" O CYS U 217 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 3.996A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 241 through 255 removed outlier: 5.681A pdb=" N ALA U 245 " --> pdb=" O ASN U 241 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N TYR U 246 " --> pdb=" O LEU U 242 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 270 removed outlier: 3.653A pdb=" N LEU U 261 " --> pdb=" O SER U 257 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N SER U 262 " --> pdb=" O GLN U 258 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 329 removed outlier: 3.931A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 346 removed outlier: 5.228A pdb=" N ILE U 335 " --> pdb=" O GLY U 331 " (cutoff:3.500A) removed outlier: 5.396A pdb=" N GLU U 336 " --> pdb=" O GLU U 332 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ASN U 346 " --> pdb=" O LEU U 342 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 5.314A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 3.804A pdb=" N VAL U 370 " --> pdb=" O HIS U 366 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N HIS U 377 " --> pdb=" O ASN U 373 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 5.733A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N ASP U 388 " --> pdb=" O GLN U 384 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 383 through 388' Processing helix chain 'U' and resid 389 through 395 removed outlier: 5.896A pdb=" N LEU U 393 " --> pdb=" O ASN U 389 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA U 394 " --> pdb=" O LEU U 390 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARG U 395 " --> pdb=" O GLU U 391 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 389 through 395' Processing helix chain 'U' and resid 400 through 413 removed outlier: 4.182A pdb=" N LEU U 408 " --> pdb=" O ALA U 404 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) Processing helix chain 'U' and resid 418 through 424 Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.008A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N SER U 432 " --> pdb=" O PRO U 428 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 427 through 432' Processing helix chain 'U' and resid 436 through 451 removed outlier: 4.170A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) Processing helix chain 'U' and resid 458 through 468 removed outlier: 3.723A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 470 through 486 removed outlier: 4.118A pdb=" N ARG U 474 " --> pdb=" O ASN U 470 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N GLY U 477 " --> pdb=" O VAL U 473 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N MET U 486 " --> pdb=" O GLY U 482 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 502 removed outlier: 4.484A pdb=" N TYR U 494 " --> pdb=" O ARG U 490 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N LEU U 497 " --> pdb=" O VAL U 493 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N LYS U 498 " --> pdb=" O TYR U 494 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N THR U 499 " --> pdb=" O ASP U 495 " (cutoff:3.500A) Processing helix chain 'U' and resid 507 through 521 Processing helix chain 'U' and resid 525 through 536 removed outlier: 3.629A pdb=" N GLU U 530 " --> pdb=" O ALA U 526 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N TYR U 535 " --> pdb=" O ASP U 531 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 4.014A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 574 removed outlier: 4.122A pdb=" N ASP U 573 " --> pdb=" O SER U 569 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N LYS U 574 " --> pdb=" O LEU U 570 " (cutoff:3.500A) Processing helix chain 'U' and resid 577 through 591 removed outlier: 4.334A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 608 removed outlier: 4.603A pdb=" N ILE U 599 " --> pdb=" O ASN U 595 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ARG U 600 " --> pdb=" O ASN U 596 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.934A pdb=" N ARG U 615 " --> pdb=" O ASN U 611 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N PHE U 627 " --> pdb=" O GLY U 623 " (cutoff:3.500A) Processing helix chain 'U' and resid 632 through 642 removed outlier: 4.479A pdb=" N VAL U 636 " --> pdb=" O GLN U 632 " (cutoff:3.500A) removed outlier: 5.021A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 659 removed outlier: 3.685A pdb=" N LEU U 656 " --> pdb=" O ALA U 652 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLY U 657 " --> pdb=" O ALA U 653 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 677 Proline residue: U 674 - end of helix Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.897A pdb=" N ARG U 684 " --> pdb=" O VAL U 680 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 removed outlier: 4.181A pdb=" N CYS U 703 " --> pdb=" O THR U 699 " (cutoff:3.500A) Proline residue: U 704 - end of helix No H-bonds generated for 'chain 'U' and resid 699 through 704' Processing helix chain 'U' and resid 705 through 720 removed outlier: 4.006A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N LYS U 720 " --> pdb=" O VAL U 716 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 4.174A pdb=" N LYS U 727 " --> pdb=" O ASP U 723 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N PHE U 728 " --> pdb=" O VAL U 724 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 4.576A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 772 through 784 removed outlier: 4.759A pdb=" N SER U 776 " --> pdb=" O TRP U 772 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N HIS U 777 " --> pdb=" O PHE U 773 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 removed outlier: 3.663A pdb=" N PHE U 811 " --> pdb=" O LYS U 807 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ALA U 812 " --> pdb=" O PRO U 808 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 807 through 812' Processing helix chain 'U' and resid 7 through 13 removed outlier: 4.361A pdb=" N SER U 10 " --> pdb=" O GLY U 7 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N LEU U 11 " --> pdb=" O ILE U 8 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU U 12 " --> pdb=" O ILE U 9 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ASP U 13 " --> pdb=" O SER U 10 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 7 through 13' Processing helix chain 'V' and resid 25 through 54 Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 3.754A pdb=" N MET V 37 " --> pdb=" O GLN V 33 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ALA V 42 " --> pdb=" O LYS V 38 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLY V 49 " --> pdb=" O GLY V 45 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N LYS V 54 " --> pdb=" O GLU V 50 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 76 removed outlier: 4.029A pdb=" N ARG V 65 " --> pdb=" O GLU V 61 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LEU V 72 " --> pdb=" O ASP V 68 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 88 through 95 removed outlier: 3.704A pdb=" N ARG V 92 " --> pdb=" O GLY V 88 " (cutoff:3.500A) removed outlier: 4.989A pdb=" N VAL V 94 " --> pdb=" O GLU V 90 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N LEU V 95 " --> pdb=" O PRO V 91 " (cutoff:3.500A) Processing helix chain 'V' and resid 102 through 115 removed outlier: 3.610A pdb=" N ARG V 106 " --> pdb=" O PRO V 102 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 142 Proline residue: V 138 - end of helix removed outlier: 5.293A pdb=" N GLU V 142 " --> pdb=" O PRO V 138 " (cutoff:3.500A) Processing helix chain 'V' and resid 147 through 166 removed outlier: 3.946A pdb=" N THR V 151 " --> pdb=" O PHE V 147 " (cutoff:3.500A) Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix removed outlier: 4.586A pdb=" N GLU V 164 " --> pdb=" O LEU V 160 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N ALA V 165 " --> pdb=" O PRO V 161 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N TYR V 166 " --> pdb=" O GLU V 162 " (cutoff:3.500A) Processing helix chain 'V' and resid 170 through 191 removed outlier: 4.185A pdb=" N PHE V 174 " --> pdb=" O LEU V 170 " (cutoff:3.500A) Processing helix chain 'V' and resid 198 through 222 removed outlier: 4.385A pdb=" N ALA V 202 " --> pdb=" O GLN V 198 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LYS V 209 " --> pdb=" O LEU V 205 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N PHE V 220 " --> pdb=" O ARG V 216 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N LEU V 221 " --> pdb=" O VAL V 217 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 239 removed outlier: 4.432A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) Processing helix chain 'V' and resid 245 through 262 removed outlier: 3.988A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N LEU V 259 " --> pdb=" O LEU V 255 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N HIS V 260 " --> pdb=" O ARG V 256 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N SER V 262 " --> pdb=" O TYR V 258 " (cutoff:3.500A) Processing helix chain 'V' and resid 263 through 273 removed outlier: 6.556A pdb=" N ALA V 267 " --> pdb=" O LEU V 263 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU V 270 " --> pdb=" O GLN V 266 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N VAL V 271 " --> pdb=" O ALA V 267 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N SER V 272 " --> pdb=" O GLU V 268 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 3.755A pdb=" N ILE V 298 " --> pdb=" O ARG V 294 " (cutoff:3.500A) Processing helix chain 'V' and resid 302 through 317 removed outlier: 3.834A pdb=" N ARG V 306 " --> pdb=" O TYR V 302 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Proline residue: V 317 - end of helix Processing helix chain 'V' and resid 323 through 340 removed outlier: 5.834A pdb=" N THR V 327 " --> pdb=" O GLY V 323 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N VAL V 334 " --> pdb=" O LYS V 330 " (cutoff:3.500A) removed outlier: 5.902A pdb=" N VAL V 335 " --> pdb=" O LEU V 331 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N GLY V 340 " --> pdb=" O GLU V 336 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 357 Processing helix chain 'V' and resid 360 through 370 removed outlier: 4.654A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 381 removed outlier: 4.307A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) Processing helix chain 'V' and resid 382 through 390 removed outlier: 4.124A pdb=" N ALA V 388 " --> pdb=" O GLU V 384 " (cutoff:3.500A) Processing helix chain 'V' and resid 392 through 415 removed outlier: 4.307A pdb=" N ILE V 396 " --> pdb=" O TYR V 392 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N SER V 415 " --> pdb=" O SER V 411 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 426 removed outlier: 4.694A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 4.187A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) Processing helix chain 'V' and resid 470 through 497 removed outlier: 3.647A pdb=" N LEU V 474 " --> pdb=" O ARG V 470 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N HIS V 477 " --> pdb=" O GLN V 473 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLN V 478 " --> pdb=" O LEU V 474 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N PHE V 496 " --> pdb=" O LYS V 492 " (cutoff:3.500A) Proline residue: V 497 - end of helix Processing helix chain 'V' and resid 116 through 121 Processing helix chain 'W' and resid 1 through 10 removed outlier: 3.732A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ARG W 8 " --> pdb=" O GLY W 4 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 18 removed outlier: 4.551A pdb=" N MET W 16 " --> pdb=" O ARG W 12 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL W 18 " --> pdb=" O VAL W 14 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 12 through 18' Processing helix chain 'W' and resid 21 through 37 removed outlier: 4.670A pdb=" N ASP W 25 " --> pdb=" O SER W 21 " (cutoff:3.500A) Proline residue: W 29 - end of helix Processing helix chain 'W' and resid 42 through 63 removed outlier: 3.678A pdb=" N LEU W 50 " --> pdb=" O THR W 46 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 87 removed outlier: 4.941A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ILE W 87 " --> pdb=" O LEU W 83 " (cutoff:3.500A) Processing helix chain 'W' and resid 94 through 114 removed outlier: 4.080A pdb=" N GLN W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ALA W 100 " --> pdb=" O GLN W 96 " (cutoff:3.500A) Processing helix chain 'W' and resid 116 through 134 removed outlier: 4.390A pdb=" N ILE W 120 " --> pdb=" O THR W 116 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU W 122 " --> pdb=" O LEU W 118 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N ARG W 129 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 6.117A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N VAL W 131 " --> pdb=" O THR W 127 " (cutoff:3.500A) Processing helix chain 'W' and resid 139 through 156 removed outlier: 4.631A pdb=" N GLN W 155 " --> pdb=" O THR W 151 " (cutoff:3.500A) Processing helix chain 'W' and resid 162 through 176 removed outlier: 5.268A pdb=" N GLN W 167 " --> pdb=" O ALA W 163 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N VAL W 171 " --> pdb=" O GLN W 167 " (cutoff:3.500A) removed outlier: 4.795A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N THR W 173 " --> pdb=" O LEU W 169 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N TYR W 174 " --> pdb=" O GLN W 170 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLY W 175 " --> pdb=" O VAL W 171 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N SER W 176 " --> pdb=" O GLU W 172 " (cutoff:3.500A) Processing helix chain 'W' and resid 178 through 197 removed outlier: 3.549A pdb=" N ARG W 182 " --> pdb=" O GLU W 178 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA W 195 " --> pdb=" O ARG W 191 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 213 removed outlier: 4.583A pdb=" N LYS W 212 " --> pdb=" O LYS W 208 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N PHE W 213 " --> pdb=" O ILE W 209 " (cutoff:3.500A) Processing helix chain 'W' and resid 221 through 235 removed outlier: 4.996A pdb=" N ASN W 228 " --> pdb=" O LEU W 224 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N LEU W 229 " --> pdb=" O LYS W 225 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N ASP W 234 " --> pdb=" O MET W 230 " (cutoff:3.500A) Processing helix chain 'W' and resid 239 through 257 removed outlier: 5.147A pdb=" N CYS W 244 " --> pdb=" O TYR W 240 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N TYR W 251 " --> pdb=" O TYR W 247 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ASP W 252 " --> pdb=" O ARG W 248 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Proline residue: W 254 - end of helix Processing helix chain 'W' and resid 259 through 277 removed outlier: 4.278A pdb=" N TRP W 263 " --> pdb=" O GLU W 259 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLN W 264 " --> pdb=" O SER W 260 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 291 removed outlier: 3.615A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N SER W 291 " --> pdb=" O VAL W 287 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 299 removed outlier: 5.427A pdb=" N GLU W 297 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N GLU W 298 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 4.379A 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: 3.650A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) removed outlier: 5.600A pdb=" N THR W 311 " --> pdb=" O LYS W 307 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 331 removed outlier: 4.178A pdb=" N GLU W 327 " --> pdb=" O ASP W 323 " (cutoff:3.500A) removed outlier: 5.145A pdb=" N LEU W 328 " --> pdb=" O TYR W 324 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ARG W 329 " --> pdb=" O GLY W 325 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N GLY W 331 " --> pdb=" O GLU W 327 " (cutoff:3.500A) Processing helix chain 'W' and resid 333 through 341 removed outlier: 6.184A pdb=" N ALA W 337 " --> pdb=" O LEU W 333 " (cutoff:3.500A) Processing helix chain 'W' and resid 345 through 369 removed outlier: 4.757A pdb=" N LYS W 349 " --> pdb=" O GLU W 345 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ILE W 365 " --> pdb=" O HIS W 361 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 removed outlier: 3.725A pdb=" N MET W 378 " --> pdb=" O THR W 374 " (cutoff:3.500A) Processing helix chain 'W' and resid 386 through 398 removed outlier: 4.255A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) Processing helix chain 'W' and resid 422 through 456 removed outlier: 6.080A pdb=" N ASN W 426 " --> pdb=" O ASN W 422 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ASP W 427 " --> pdb=" O ASN W 423 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR W 442 " --> pdb=" O LEU W 438 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N THR W 443 " --> pdb=" O VAL W 439 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ALA W 447 " --> pdb=" O THR W 443 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN W 456 " --> pdb=" O ILE W 452 " (cutoff:3.500A) Processing helix chain 'Y' and resid 13 through 30 removed outlier: 3.513A pdb=" N LEU Y 28 " --> pdb=" O PHE Y 24 " (cutoff:3.500A) Proline residue: Y 29 - end of helix Processing helix chain 'Y' and resid 32 through 47 removed outlier: 4.939A pdb=" N ALA Y 36 " --> pdb=" O ARG Y 32 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ASP Y 39 " --> pdb=" O ALA Y 35 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG Y 46 " --> pdb=" O MET Y 42 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ASP Y 47 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) Processing helix chain 'Y' and resid 49 through 60 removed outlier: 4.038A pdb=" N TYR Y 53 " --> pdb=" O ASN Y 49 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ALA Y 56 " --> pdb=" O PRO Y 52 " (cutoff:3.500A) Processing helix chain 'Y' and resid 69 through 95 removed outlier: 5.128A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLU Y 89 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LYS Y 93 " --> pdb=" O GLU Y 89 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ASN Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 5.169A pdb=" N LEU Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 115 removed outlier: 4.271A pdb=" N LYS Y 107 " --> pdb=" O ALA Y 103 " (cutoff:3.500A) Processing helix chain 'Y' and resid 117 through 131 removed outlier: 4.471A pdb=" N LEU Y 121 " --> pdb=" O LYS Y 117 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N ARG Y 125 " --> pdb=" O LEU Y 121 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N LYS Y 126 " --> pdb=" O THR Y 122 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 4.162A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N MET Y 152 " --> pdb=" O GLY Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 169 removed outlier: 5.293A pdb=" N ILE Y 157 " --> pdb=" O ASP Y 153 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N THR Y 161 " --> pdb=" O ILE Y 157 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER Y 166 " --> pdb=" O GLU Y 162 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 192 removed outlier: 4.553A pdb=" N ASN Y 178 " --> pdb=" O TRP Y 174 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE Y 191 " --> pdb=" O TYR Y 187 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 194 through 203 removed outlier: 3.763A pdb=" N ALA Y 198 " --> pdb=" O PHE Y 194 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ASP Y 203 " --> pdb=" O GLU Y 199 " (cutoff:3.500A) Processing helix chain 'Y' and resid 215 through 231 removed outlier: 4.839A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N ALA Y 230 " --> pdb=" O VAL Y 226 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LEU Y 231 " --> pdb=" O SER Y 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 232 through 240 Processing helix chain 'Y' and resid 244 through 254 removed outlier: 4.695A pdb=" N GLU Y 248 " --> pdb=" O ALA Y 244 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 5.013A 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 266 Processing helix chain 'Y' and resid 268 through 283 removed outlier: 3.968A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N LYS Y 283 " --> pdb=" O GLU Y 279 " (cutoff:3.500A) Processing helix chain 'Y' and resid 286 through 312 Proline residue: Y 290 - end of helix removed outlier: 5.812A pdb=" N ARG Y 293 " --> pdb=" O ALA Y 289 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N TYR Y 294 " --> pdb=" O PRO Y 290 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N TYR Y 295 " --> pdb=" O HIS Y 291 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU Y 309 " --> pdb=" O SER Y 305 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 324 removed outlier: 4.322A pdb=" N ALA Y 322 " --> pdb=" O TYR Y 318 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N GLY Y 324 " --> pdb=" O ALA Y 320 " (cutoff:3.500A) Processing helix chain 'Y' and resid 327 through 341 removed outlier: 5.525A pdb=" N ASP Y 331 " --> pdb=" O VAL Y 327 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLN Y 332 " --> pdb=" O GLU Y 328 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N GLU Y 333 " --> pdb=" O PHE Y 329 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N GLY Y 341 " --> pdb=" O PHE Y 337 " (cutoff:3.500A) Processing helix chain 'Y' and resid 362 through 387 removed outlier: 4.198A pdb=" N TYR Y 366 " --> pdb=" O LYS Y 362 " (cutoff:3.500A) removed outlier: 4.999A pdb=" N GLN Y 367 " --> pdb=" O ASN Y 363 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N GLU Y 368 " --> pdb=" O TRP Y 364 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N THR Y 369 " --> pdb=" O GLN Y 365 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ILE Y 370 " --> pdb=" O TYR Y 366 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU Y 375 " --> pdb=" O LYS Y 371 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N LEU Y 377 " --> pdb=" O GLY Y 373 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N ILE Y 387 " --> pdb=" O LEU Y 383 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 30 removed outlier: 4.086A pdb=" N LEU Z 16 " --> pdb=" O HIS Z 12 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LYS Z 28 " --> pdb=" O ASN Z 24 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N VAL Z 29 " --> pdb=" O ARG Z 25 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N GLY Z 30 " --> pdb=" O ILE Z 26 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 86 Processing helix chain 'Z' and resid 102 through 117 removed outlier: 4.643A pdb=" N ILE Z 106 " --> pdb=" O HIS Z 102 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ALA Z 107 " --> pdb=" O LYS Z 103 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 4.539A 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 168 through 177 removed outlier: 4.728A pdb=" N VAL Z 172 " --> pdb=" O GLU Z 168 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N HIS Z 174 " --> pdb=" O VAL Z 170 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 187 through 217 removed outlier: 4.232A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) Processing helix chain 'Z' and resid 225 through 236 removed outlier: 4.490A pdb=" N GLN Z 229 " --> pdb=" O GLN Z 225 " (cutoff:3.500A) Processing helix chain 'Z' and resid 246 through 288 removed outlier: 4.764A pdb=" N TYR Z 250 " --> pdb=" O VAL Z 246 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N LEU Z 251 " --> pdb=" O LYS Z 247 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ILE Z 276 " --> pdb=" O LEU Z 272 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ASN Z 277 " --> pdb=" O HIS Z 273 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 removed outlier: 4.562A pdb=" N LEU a 8 " --> pdb=" O VAL a 4 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN a 10 " --> pdb=" O GLY a 6 " (cutoff:3.500A) Processing helix chain 'a' and resid 18 through 32 removed outlier: 3.856A pdb=" N TRP a 22 " --> pdb=" O GLN a 18 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ARG a 24 " --> pdb=" O ALA a 20 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 4.765A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) Processing helix chain 'a' and resid 55 through 68 removed outlier: 5.508A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 removed outlier: 3.859A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 104 removed outlier: 4.196A pdb=" N ALA a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N VAL a 104 " --> pdb=" O THR a 100 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 126 removed outlier: 4.037A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N ASN a 124 " --> pdb=" O ALA a 120 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ILE a 125 " --> pdb=" O LEU a 121 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLY a 126 " --> pdb=" O LYS a 122 " (cutoff:3.500A) Processing helix chain 'a' and resid 133 through 143 removed outlier: 3.932A pdb=" N GLU a 139 " --> pdb=" O ILE a 135 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASN a 143 " --> pdb=" O GLU a 139 " (cutoff:3.500A) Processing helix chain 'a' and resid 148 through 166 removed outlier: 6.009A pdb=" N HIS a 152 " --> pdb=" O VAL a 148 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 168 through 184 removed outlier: 3.968A pdb=" N TYR a 172 " --> pdb=" O ASN a 168 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N TYR a 173 " --> pdb=" O HIS a 169 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N LYS a 174 " --> pdb=" O ALA a 170 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N ASP a 184 " --> pdb=" O LEU a 180 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 208 removed outlier: 5.415A pdb=" N GLU a 195 " --> pdb=" O SER a 191 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N GLU a 208 " --> pdb=" O GLY a 204 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 229 removed outlier: 5.455A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N THR a 228 " --> pdb=" O SER a 224 " (cutoff:3.500A) Processing helix chain 'a' and resid 230 through 242 removed outlier: 4.277A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP a 235 " --> pdb=" O GLN a 231 " (cutoff:3.500A) Processing helix chain 'a' and resid 246 through 256 removed outlier: 5.003A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 282 removed outlier: 5.397A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N THR a 281 " --> pdb=" O LEU a 277 " (cutoff:3.500A) Processing helix chain 'a' and resid 292 through 301 Processing helix chain 'a' and resid 303 through 318 removed outlier: 4.317A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 372 Processing helix chain 'b' and resid 24 through 44 removed outlier: 4.453A pdb=" N ASN b 44 " --> pdb=" O LYS b 40 " (cutoff:3.500A) Processing helix chain 'b' and resid 68 through 76 removed outlier: 4.705A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 101 removed outlier: 3.546A pdb=" N GLY b 89 " --> pdb=" O THR b 85 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N GLN b 101 " --> pdb=" O LEU b 97 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 Processing helix chain 'b' and resid 150 through 162 removed outlier: 4.202A pdb=" N THR b 154 " --> pdb=" O THR b 150 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN b 161 " --> pdb=" O VAL b 157 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N GLY b 162 " --> pdb=" O ASN b 158 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 190 removed outlier: 4.388A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ILE b 184 " --> pdb=" O ALA b 180 " (cutoff:3.500A) removed outlier: 4.273A 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: 5.093A pdb=" N ARG b 17 " --> pdb=" O GLU b 14 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N ASN b 18 " --> pdb=" O TYR b 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 49 removed outlier: 6.418A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 4.098A pdb=" N GLY c 103 " --> pdb=" O LEU c 99 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 3.671A pdb=" N ILE c 127 " --> pdb=" O SER c 123 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N GLN c 131 " --> pdb=" O ILE c 127 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N SER c 132 " --> pdb=" O ASN c 128 " (cutoff:3.500A) Processing helix chain 'c' and resid 164 through 169 removed outlier: 4.634A pdb=" N MET c 168 " --> pdb=" O ASN c 164 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N VAL c 169 " --> pdb=" O ALA c 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 164 through 169' Processing helix chain 'c' and resid 177 through 186 removed outlier: 6.490A pdb=" N LEU c 181 " --> pdb=" O THR c 177 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLY c 182 " --> pdb=" O THR c 178 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LYS c 186 " --> pdb=" O GLY c 182 " (cutoff:3.500A) Processing helix chain 'c' and resid 190 through 197 Processing helix chain 'c' and resid 213 through 228 removed outlier: 6.023A pdb=" N GLU c 227 " --> pdb=" O LYS c 223 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLY c 228 " --> pdb=" O SER c 224 " (cutoff:3.500A) Processing helix chain 'c' and resid 246 through 271 removed outlier: 5.362A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N GLU c 262 " --> pdb=" O ALA c 258 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N THR c 266 " --> pdb=" O GLU c 262 " (cutoff:3.500A) Proline residue: c 267 - end of helix removed outlier: 6.111A pdb=" N ALA c 271 " --> pdb=" O PRO c 267 " (cutoff:3.500A) Processing helix chain 'c' and resid 285 through 309 removed outlier: 6.541A pdb=" N ASP c 289 " --> pdb=" O GLU c 285 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N VAL c 290 " --> pdb=" O GLU c 286 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N LEU c 291 " --> pdb=" O HIS c 287 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) Processing helix chain 'd' and resid 16 through 33 Processing helix chain 'd' and resid 41 through 66 removed outlier: 6.137A pdb=" N LYS d 45 " --> pdb=" O THR d 41 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N GLN d 47 " --> pdb=" O LEU d 43 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 Processing helix chain 'd' and resid 94 through 110 removed outlier: 4.541A pdb=" N LEU d 99 " --> pdb=" O MET d 95 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 123 removed outlier: 4.656A 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: 3.509A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 7.410A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 7.564A pdb=" N PHE d 152 " --> pdb=" O TYR d 148 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N LEU d 153 " --> pdb=" O ASN d 149 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N ASN d 157 " --> pdb=" O LEU d 153 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 161 through 181 removed outlier: 6.486A pdb=" N PHE d 165 " --> pdb=" O GLU d 161 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE d 166 " --> pdb=" O SER d 162 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 198 removed outlier: 3.758A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 213 removed outlier: 3.809A pdb=" N THR d 207 " --> pdb=" O PRO d 203 " (cutoff:3.500A) Processing helix chain 'd' and resid 236 through 257 removed outlier: 3.623A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLU d 248 " --> pdb=" O LYS d 244 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ILE d 256 " --> pdb=" O GLN d 252 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N VAL d 257 " --> pdb=" O LEU d 253 " (cutoff:3.500A) Processing helix chain 'e' and resid 41 through 47 removed outlier: 4.422A pdb=" N ASP e 45 " --> pdb=" O ASP e 41 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N ASN e 47 " --> pdb=" O TRP e 43 " (cutoff:3.500A) Processing helix chain 'e' and resid 48 through 55 removed outlier: 4.219A pdb=" N ASN e 54 " --> pdb=" O ASP e 50 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN e 55 " --> pdb=" O ASP e 51 " (cutoff:3.500A) Processing helix chain 'e' and resid 58 through 70 removed outlier: 4.891A pdb=" N TYR e 65 " --> pdb=" O GLU e 61 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N MET e 67 " --> pdb=" O HIS e 63 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N GLU e 68 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N SER e 70 " --> pdb=" O LYS e 66 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 36 removed outlier: 4.126A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA g 31 " --> pdb=" O TYR g 27 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY g 36 " --> pdb=" O ILE g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 5.568A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 4.368A 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 Processing helix chain 'g' and resid 110 through 129 removed outlier: 3.937A pdb=" N ASN g 128 " --> pdb=" O VAL g 124 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ALA g 129 " --> pdb=" O TYR g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 183 Processing helix chain 'g' and resid 190 through 207 removed outlier: 5.523A pdb=" N THR g 194 " --> pdb=" O THR g 190 " (cutoff:3.500A) Processing helix chain 'g' and resid 211 through 216 removed outlier: 4.841A pdb=" N ILE g 215 " --> pdb=" O LYS g 211 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N GLU g 216 " --> pdb=" O PRO g 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 211 through 216' Processing helix chain 'g' and resid 231 through 244 removed outlier: 5.419A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.645A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 102 removed outlier: 4.071A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 Processing helix chain 'h' and resid 166 through 178 Processing helix chain 'h' and resid 183 through 199 removed outlier: 4.040A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 209 removed outlier: 3.908A pdb=" N ILE h 208 " --> pdb=" O THR h 204 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N GLU h 209 " --> pdb=" O GLU h 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 204 through 209' Processing helix chain 'h' and resid 222 through 231 removed outlier: 3.741A pdb=" N ALA h 231 " --> pdb=" O LYS h 227 " (cutoff:3.500A) Processing helix chain 'i' and resid 18 through 31 removed outlier: 4.299A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 3.934A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 6.245A pdb=" N LEU i 110 " --> pdb=" O PRO i 106 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N PHE i 124 " --> pdb=" O ALA i 120 " (cutoff:3.500A) Processing helix chain 'i' and resid 166 through 179 removed outlier: 5.054A pdb=" N ALA i 170 " --> pdb=" O ASN i 166 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N ALA i 171 " --> pdb=" O ASN i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 Processing helix chain 'i' and resid 207 through 212 removed outlier: 4.073A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 250 removed outlier: 4.077A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N GLU i 250 " --> pdb=" O LYS i 246 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 60 removed outlier: 3.521A pdb=" N GLN X 48 " --> pdb=" O GLN X 44 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N SER X 49 " --> pdb=" O VAL X 45 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 81 removed outlier: 3.543A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ARG X 74 " --> pdb=" O LEU X 70 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 3.717A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N SER X 81 " --> pdb=" O LEU X 77 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 101 removed outlier: 4.621A pdb=" N ALA X 86 " --> pdb=" O LYS X 82 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ARG X 87 " --> pdb=" O ALA X 83 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N LEU X 95 " --> pdb=" O SER X 91 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N ALA X 101 " --> pdb=" O LEU X 97 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 4.643A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) Processing helix chain 'X' and resid 123 through 141 removed outlier: 3.751A pdb=" N GLN X 127 " --> pdb=" O THR X 123 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N ALA X 128 " --> pdb=" O PHE X 124 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU X 129 " --> pdb=" O LEU X 125 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 160 removed outlier: 5.318A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLN X 152 " --> pdb=" O HIS X 148 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LYS X 158 " --> pdb=" O LEU X 154 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N LYS X 159 " --> pdb=" O ARG X 155 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET X 160 " --> pdb=" O GLU X 156 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 3.650A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL X 169 " --> pdb=" O LEU X 165 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N LEU X 172 " --> pdb=" O GLU X 168 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 198 removed outlier: 3.928A pdb=" N ASN X 198 " --> pdb=" O ARG X 194 " (cutoff:3.500A) Processing helix chain 'X' and resid 205 through 222 removed outlier: 5.812A pdb=" N THR X 209 " --> pdb=" O LYS X 205 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 4.536A pdb=" N ALA X 228 " --> pdb=" O ASP X 224 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASP X 240 " --> pdb=" O PHE X 236 " (cutoff:3.500A) Processing helix chain 'X' and resid 244 through 262 removed outlier: 4.584A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LEU X 251 " --> pdb=" O ALA X 247 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 273 Processing helix chain 'X' and resid 274 through 280 Processing helix chain 'X' and resid 281 through 297 removed outlier: 4.205A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.858A pdb=" N TYR X 309 " --> pdb=" O ALA X 305 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ARG X 310 " --> pdb=" O LEU X 306 " (cutoff:3.500A) Processing helix chain 'X' and resid 311 through 317 removed outlier: 4.849A pdb=" N ASP X 315 " --> pdb=" O ALA X 311 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N ASP X 316 " --> pdb=" O GLU X 312 " (cutoff:3.500A) Proline residue: X 317 - end of helix No H-bonds generated for 'chain 'X' and resid 311 through 317' Processing helix chain 'X' and resid 318 through 342 removed outlier: 4.480A pdb=" N HIS X 322 " --> pdb=" O ILE X 318 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N GLU X 332 " --> pdb=" O ASP X 328 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Proline residue: X 341 - end of helix Processing helix chain 'X' and resid 362 through 371 removed outlier: 7.155A pdb=" N SER X 366 " --> pdb=" O GLU X 362 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLN X 367 " --> pdb=" O ARG X 363 " (cutoff:3.500A) Processing helix chain 'X' and resid 393 through 421 removed outlier: 3.662A pdb=" N TYR X 397 " --> pdb=" O VAL X 393 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA X 399 " --> pdb=" O LYS X 395 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N SER X 408 " --> pdb=" O ILE X 404 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N TYR X 415 " --> pdb=" O VAL X 411 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LEU X 421 " --> pdb=" O LYS X 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 47 through 72 removed outlier: 3.820A pdb=" N ASP A 51 " --> pdb=" O GLN A 47 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS A 66 " --> pdb=" O LEU A 62 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU A 67 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N LEU A 72 " --> pdb=" O SER A 68 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 94 Proline residue: A 92 - end of helix Processing helix chain 'A' and resid 160 through 165 removed outlier: 5.028A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 160 through 165' Processing helix chain 'A' and resid 173 through 178 removed outlier: 3.967A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.373A 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 196 removed outlier: 4.323A pdb=" N THR A 193 " --> pdb=" O GLU A 189 " (cutoff:3.500A) Proline residue: A 194 - end of helix Processing helix chain 'A' and resid 199 through 205 removed outlier: 4.365A pdb=" N ASN A 203 " --> pdb=" O GLU A 199 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.659A pdb=" N ALA A 230 " --> pdb=" O ALA A 226 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASN A 231 " --> pdb=" O ARG A 227 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ARG A 232 " --> pdb=" O ALA A 228 " (cutoff:3.500A) Processing helix chain 'A' and resid 251 through 268 removed outlier: 3.688A pdb=" N ARG A 255 " --> pdb=" O GLY A 251 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR A 266 " --> pdb=" O GLU A 262 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.654A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLY A 281 " --> pdb=" O ILE A 277 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 276 through 281' Processing helix chain 'A' and resid 292 through 307 removed outlier: 4.118A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 348 through 363 removed outlier: 4.240A pdb=" N THR A 352 " --> pdb=" O LEU A 348 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N SER A 361 " --> pdb=" O ILE A 357 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N MET A 362 " --> pdb=" O HIS A 358 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N SER A 363 " --> pdb=" O ALA A 359 " (cutoff:3.500A) Processing helix chain 'A' and resid 370 through 378 Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 4.517A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 Processing helix chain 'A' and resid 421 through 426 removed outlier: 5.875A pdb=" N ALA A 425 " --> pdb=" O ALA A 421 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N THR A 426 " --> pdb=" O LYS A 422 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 421 through 426' Processing helix chain 'A' and resid 241 through 247 removed outlier: 4.103A pdb=" N LEU A 245 " --> pdb=" O GLY A 242 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N GLN A 247 " --> pdb=" O GLU A 244 " (cutoff:3.500A) Processing helix chain 'B' and resid 66 through 84 removed outlier: 5.180A pdb=" N GLN B 84 " --> pdb=" O ARG B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 104 removed outlier: 3.703A pdb=" N SER B 97 " --> pdb=" O GLU B 93 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 140 through 145 removed outlier: 4.338A pdb=" N LEU B 144 " --> pdb=" O ASP B 140 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N GLU B 145 " --> pdb=" O LYS B 141 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 140 through 145' Processing helix chain 'B' and resid 168 through 174 Processing helix chain 'B' and resid 190 through 206 removed outlier: 6.251A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) removed outlier: 4.802A 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: 4.251A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 4.027A pdb=" N THR B 243 " --> pdb=" O VAL B 239 " (cutoff:3.500A) Processing helix chain 'B' and resid 261 through 278 removed outlier: 5.060A pdb=" N LYS B 265 " --> pdb=" O GLY B 261 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 288 through 293 removed outlier: 3.824A pdb=" N THR B 292 " --> pdb=" O ASP B 288 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N LYS B 293 " --> pdb=" O ALA B 289 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 288 through 293' Processing helix chain 'B' and resid 301 through 318 removed outlier: 5.003A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.564A pdb=" N ARG B 343 " --> pdb=" O PRO B 339 " (cutoff:3.500A) Processing helix chain 'B' and resid 357 through 370 removed outlier: 3.994A pdb=" N LYS B 361 " --> pdb=" O ASP B 357 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N LYS B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 387 removed outlier: 3.849A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.669A pdb=" N ALA B 397 " --> pdb=" O ALA B 393 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 431 removed outlier: 3.800A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 3.973A pdb=" N LEU B 255 " --> pdb=" O GLY B 252 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ILE B 256 " --> pdb=" O SER B 253 " (cutoff:3.500A) Processing helix chain 'C' and resid 27 through 68 removed outlier: 4.736A pdb=" N LEU C 31 " --> pdb=" O LYS C 27 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASN C 36 " --> pdb=" O GLN C 32 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ASP C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N LYS C 38 " --> pdb=" O ILE C 34 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N SER C 39 " --> pdb=" O VAL C 35 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU C 42 " --> pdb=" O LYS C 38 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG C 43 " --> pdb=" O SER C 39 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N ASN C 53 " --> pdb=" O ARG C 49 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ALA C 54 " --> pdb=" O ASN C 50 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LYS C 55 " --> pdb=" O GLU C 51 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N VAL C 56 " --> pdb=" O LEU C 52 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLU C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N LEU C 65 " --> pdb=" O GLU C 61 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N LEU C 66 " --> pdb=" O GLU C 62 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 142 Processing helix chain 'C' and resid 147 through 152 removed outlier: 4.734A pdb=" N ILE C 151 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N GLY C 152 " --> pdb=" O TYR C 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 147 through 152' Processing helix chain 'C' and resid 154 through 171 removed outlier: 5.521A pdb=" N ILE C 158 " --> pdb=" O LEU C 154 " (cutoff:3.500A) removed outlier: 4.475A 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: 4.005A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.594A pdb=" N LEU C 199 " --> pdb=" O GLY C 195 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N ALA C 200 " --> pdb=" O LYS C 196 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 225 Processing helix chain 'C' and resid 231 through 242 removed outlier: 4.548A pdb=" N PHE C 235 " --> pdb=" O VAL C 231 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N HIS C 241 " --> pdb=" O MET C 237 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 281 removed outlier: 3.732A pdb=" N ASP C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 Processing helix chain 'C' and resid 321 through 334 Processing helix chain 'C' and resid 343 through 352 removed outlier: 5.233A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 355 through 374 removed outlier: 4.173A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY C 361 " --> pdb=" O ALA C 357 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLU C 373 " --> pdb=" O TYR C 369 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 392 removed outlier: 3.995A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLN C 392 " --> pdb=" O ALA C 388 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 83 removed outlier: 4.393A pdb=" N ARG D 43 " --> pdb=" O ASP D 39 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS D 45 " --> pdb=" O TYR D 41 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN D 48 " --> pdb=" O TYR D 44 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLN D 49 " --> pdb=" O LYS D 45 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LYS D 62 " --> pdb=" O GLU D 58 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ASP D 63 " --> pdb=" O GLU D 59 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS D 70 " --> pdb=" O LYS D 66 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ILE D 82 " --> pdb=" O GLU D 78 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N GLN D 83 " --> pdb=" O VAL D 79 " (cutoff:3.500A) Processing helix chain 'D' and resid 170 through 181 Processing helix chain 'D' and resid 182 through 187 removed outlier: 4.078A pdb=" N THR D 186 " --> pdb=" O GLU D 182 " (cutoff:3.500A) Processing helix chain 'D' and resid 188 through 195 removed outlier: 4.230A pdb=" N GLN D 193 " --> pdb=" O GLU D 189 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE D 194 " --> pdb=" O LEU D 190 " (cutoff:3.500A) Processing helix chain 'D' and resid 211 through 223 removed outlier: 3.926A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 258 removed outlier: 4.285A pdb=" N ARG D 245 " --> pdb=" O GLY D 241 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ALA D 258 " --> pdb=" O ALA D 254 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 272 removed outlier: 4.392A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N THR D 272 " --> pdb=" O ASP D 268 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.772A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLU D 284 " --> pdb=" O GLY D 280 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N GLY D 298 " --> pdb=" O ASN D 294 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.730A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N ARG D 323 " --> pdb=" O PRO D 319 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 318 through 323' Processing helix chain 'D' and resid 337 through 353 removed outlier: 3.915A pdb=" N SER D 350 " --> pdb=" O SER D 346 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 367 removed outlier: 5.238A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Proline residue: D 367 - end of helix Processing helix chain 'D' and resid 371 through 390 removed outlier: 3.954A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N SER D 377 " --> pdb=" O ALA D 373 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 407 removed outlier: 3.818A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) Processing helix chain 'D' and resid 120 through 125 removed outlier: 4.344A pdb=" N LEU D 124 " --> pdb=" O ARG D 121 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N LYS D 125 " --> pdb=" O GLU D 122 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 168 removed outlier: 3.908A pdb=" N ILE D 167 " --> pdb=" O TYR D 164 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLY D 168 " --> pdb=" O ALA D 165 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 237 removed outlier: 4.454A pdb=" N PHE D 235 " --> pdb=" O GLY D 232 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL D 236 " --> pdb=" O SER D 233 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N GLN D 237 " --> pdb=" O GLU D 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 17 through 51 removed outlier: 3.964A pdb=" N LEU E 50 " --> pdb=" O ASP E 46 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N GLN E 51 " --> pdb=" O LEU E 47 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 93 removed outlier: 4.339A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N LYS E 93 " --> pdb=" O LYS E 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 88 through 93' Processing helix chain 'E' and resid 116 through 124 removed outlier: 4.146A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N MET E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 4.495A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N GLY E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 131 through 136' Processing helix chain 'E' and resid 138 through 155 removed outlier: 3.640A pdb=" N ARG E 143 " --> pdb=" O SER E 139 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N LEU E 151 " --> pdb=" O GLU E 147 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 156 through 163 removed outlier: 4.102A pdb=" N VAL E 162 " --> pdb=" O LEU E 158 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLY E 163 " --> pdb=" O PHE E 159 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.996A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 209 through 226 removed outlier: 4.423A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 266 removed outlier: 3.997A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU E 260 " --> pdb=" O THR E 256 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASP E 265 " --> pdb=" O LEU E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 removed outlier: 3.532A pdb=" N ARG E 291 " --> pdb=" O PRO E 287 " (cutoff:3.500A) Processing helix chain 'E' and resid 305 through 319 removed outlier: 3.699A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Proline residue: E 319 - end of helix Processing helix chain 'E' and resid 327 through 336 removed outlier: 4.868A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 3.867A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 382 removed outlier: 3.915A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N GLU E 381 " --> pdb=" O SER E 377 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N SER E 382 " --> pdb=" O LYS E 378 " (cutoff:3.500A) Processing helix chain 'E' and resid 235 through 240 removed outlier: 5.019A pdb=" N GLY E 240 " --> pdb=" O ILE E 235 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 235 through 240' Processing helix chain 'F' and resid 44 through 83 removed outlier: 4.098A pdb=" N ASP F 71 " --> pdb=" O GLN F 67 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 3.844A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 5.361A 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: 3.844A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.045A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 5.062A 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: 4.605A 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 Processing helix chain 'F' and resid 232 through 244 removed outlier: 4.839A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 252 through 258 removed outlier: 4.295A pdb=" N LEU F 256 " --> pdb=" O ALA F 252 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N VAL F 257 " --> pdb=" O GLY F 253 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N GLN F 258 " --> pdb=" O PRO F 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 252 through 258' Processing helix chain 'F' and resid 262 through 279 removed outlier: 3.512A pdb=" N LYS F 266 " --> pdb=" O GLY F 262 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LYS F 278 " --> pdb=" O LEU F 274 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 287 through 292 removed outlier: 4.167A pdb=" N ILE F 291 " --> pdb=" O GLU F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 304 through 318 Processing helix chain 'F' and resid 339 through 344 removed outlier: 4.094A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) Processing helix chain 'F' and resid 358 through 371 removed outlier: 6.372A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA F 363 " --> pdb=" O GLU F 359 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 3.629A pdb=" N LEU F 384 " --> pdb=" O ASN F 380 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.806A pdb=" N ARG F 410 " --> pdb=" O ILE F 406 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.535A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N ALA F 429 " --> pdb=" O LEU F 425 " (cutoff:3.500A) Processing helix chain 'f' and resid 19 through 34 removed outlier: 3.544A pdb=" N GLY f 23 " --> pdb=" O ALA f 19 " (cutoff:3.500A) Proline residue: f 28 - end of helix Processing helix chain 'f' and resid 44 through 52 removed outlier: 5.189A pdb=" N LYS f 50 " --> pdb=" O SER f 46 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N GLN f 51 " --> pdb=" O GLU f 47 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N LEU f 52 " --> pdb=" O GLU f 48 " (cutoff:3.500A) Processing helix chain 'f' and resid 71 through 87 Processing helix chain 'f' and resid 89 through 100 Proline residue: f 93 - end of helix removed outlier: 4.540A pdb=" N LEU f 96 " --> pdb=" O VAL f 92 " (cutoff:3.500A) Processing helix chain 'f' and resid 119 through 126 Processing helix chain 'f' and resid 128 through 145 Processing helix chain 'f' and resid 163 through 181 removed outlier: 3.837A pdb=" N ALA f 167 " --> pdb=" O ALA f 163 " (cutoff:3.500A) Processing helix chain 'f' and resid 183 through 193 removed outlier: 4.813A pdb=" N LEU f 187 " --> pdb=" O PRO f 183 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N VAL f 192 " --> pdb=" O VAL f 188 " (cutoff:3.500A) Proline residue: f 193 - end of helix Processing helix chain 'f' and resid 207 through 217 Processing helix chain 'f' and resid 220 through 225 removed outlier: 4.711A pdb=" N ASN f 224 " --> pdb=" O ASP f 220 " (cutoff:3.500A) Processing helix chain 'f' and resid 227 through 239 Processing helix chain 'f' and resid 241 through 260 removed outlier: 4.339A pdb=" N ASN f 245 " --> pdb=" O PRO f 241 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER f 246 " --> pdb=" O GLU f 242 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ALA f 247 " --> pdb=" O PRO f 243 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) Processing helix chain 'f' and resid 262 through 273 Processing helix chain 'f' and resid 274 through 289 removed outlier: 4.176A pdb=" N VAL f 278 " --> pdb=" O ASP f 274 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N VAL f 289 " --> pdb=" O CYS f 285 " (cutoff:3.500A) Processing helix chain 'f' and resid 297 through 309 Processing helix chain 'f' and resid 310 through 325 removed outlier: 4.247A pdb=" N TYR f 314 " --> pdb=" O ASP f 310 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) Processing helix chain 'f' and resid 328 through 334 Processing helix chain 'f' and resid 336 through 351 removed outlier: 6.054A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Proline residue: f 342 - end of helix Proline residue: f 345 - end of helix removed outlier: 3.711A pdb=" N THR f 351 " --> pdb=" O ASP f 347 " (cutoff:3.500A) Processing helix chain 'f' and resid 355 through 364 Processing helix chain 'f' and resid 367 through 382 removed outlier: 5.525A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL f 381 " --> pdb=" O VAL f 377 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N ASN f 382 " --> pdb=" O ASN f 378 " (cutoff:3.500A) Processing helix chain 'f' and resid 389 through 394 removed outlier: 3.637A pdb=" N ASP f 393 " --> pdb=" O LYS f 389 " (cutoff:3.500A) Processing helix chain 'f' and resid 396 through 403 removed outlier: 6.739A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS f 401 " --> pdb=" O LYS f 397 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N LYS f 403 " --> pdb=" O LEU f 399 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 396 through 403' Processing helix chain 'f' and resid 404 through 417 removed outlier: 3.684A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) Processing helix chain 'f' and resid 421 through 433 removed outlier: 3.697A pdb=" N LEU f 426 " --> pdb=" O VAL f 422 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR f 427 " --> pdb=" O ASP f 423 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 452 removed outlier: 4.211A pdb=" N ASN f 452 " --> pdb=" O CYS f 448 " (cutoff:3.500A) Processing helix chain 'f' and resid 458 through 467 removed outlier: 3.921A pdb=" N ALA f 462 " --> pdb=" O GLU f 458 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LEU f 465 " --> pdb=" O PRO f 461 " (cutoff:3.500A) removed outlier: 5.397A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) Processing helix chain 'f' and resid 472 through 490 removed outlier: 4.281A pdb=" N THR f 476 " --> pdb=" O HIS f 472 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N ALA f 490 " --> pdb=" O GLY f 486 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 508 removed outlier: 4.468A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix Processing helix chain 'f' and resid 511 through 527 removed outlier: 4.597A pdb=" N ALA f 515 " --> pdb=" O SER f 511 " (cutoff:3.500A) Processing helix chain 'f' and resid 535 through 549 removed outlier: 3.920A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 568 removed outlier: 4.077A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 5.233A pdb=" N GLY f 568 " --> pdb=" O LEU f 564 " (cutoff:3.500A) Processing helix chain 'f' and resid 573 through 582 Processing helix chain 'f' and resid 585 through 601 removed outlier: 3.565A pdb=" N SER f 589 " --> pdb=" O GLU f 585 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 619 removed outlier: 4.155A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N SER f 617 " --> pdb=" O LEU f 613 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N GLU f 618 " --> pdb=" O HIS f 614 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N HIS f 619 " --> pdb=" O ILE f 615 " (cutoff:3.500A) Processing helix chain 'f' and resid 620 through 635 removed outlier: 3.732A pdb=" N GLU f 624 " --> pdb=" O PHE f 620 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LYS f 625 " --> pdb=" O ASP f 621 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N LYS f 631 " --> pdb=" O GLU f 627 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N LYS f 632 " --> pdb=" O ASP f 628 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLU f 633 " --> pdb=" O LYS f 629 " (cutoff:3.500A) Processing helix chain 'f' and resid 638 through 643 removed outlier: 4.108A pdb=" N ALA f 642 " --> pdb=" O ASP f 638 " (cutoff:3.500A) Proline residue: f 643 - end of helix No H-bonds generated for 'chain 'f' and resid 638 through 643' Processing helix chain 'f' and resid 645 through 650 removed outlier: 4.985A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) Processing helix chain 'f' and resid 651 through 663 removed outlier: 4.259A pdb=" N LEU f 655 " --> pdb=" O GLY f 651 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N GLY f 663 " --> pdb=" O LEU f 659 " (cutoff:3.500A) Processing helix chain 'f' and resid 668 through 679 removed outlier: 3.896A pdb=" N HIS f 677 " --> pdb=" O ARG f 673 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 699 Proline residue: f 691 - end of helix removed outlier: 3.793A pdb=" N SER f 698 " --> pdb=" O LEU f 694 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N VAL f 699 " --> pdb=" O ALA f 695 " (cutoff:3.500A) Processing helix chain 'f' and resid 715 through 728 Proline residue: f 719 - end of helix Processing helix chain 'f' and resid 739 through 754 Processing helix chain 'f' and resid 774 through 786 removed outlier: 3.541A pdb=" N LEU f 778 " --> pdb=" O GLY f 774 " (cutoff:3.500A) Proline residue: f 780 - end of helix removed outlier: 5.196A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 790 through 798 removed outlier: 4.017A pdb=" N LEU f 796 " --> pdb=" O ALA f 792 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N THR f 798 " --> pdb=" O ALA f 794 " (cutoff:3.500A) Processing helix chain 'f' and resid 11 through 17 removed outlier: 3.680A pdb=" N GLN f 14 " --> pdb=" O VAL f 11 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLN f 15 " --> pdb=" O GLN f 12 " (cutoff:3.500A) Proline residue: f 17 - end of helix Processing sheet with id= 1, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.137A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N CYS G 137 " --> pdb=" O THR G 81 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N VAL G 151 " --> pdb=" O PHE G 163 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ASP G 155 " --> pdb=" O TYR G 159 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N TYR G 159 " --> pdb=" O ASP G 155 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'G' and resid 165 through 169 removed outlier: 5.877A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.718A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.725A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU H 134 " --> pdb=" O SER H 149 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLY H 138 " --> pdb=" O TYR H 145 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N GLN H 148 " --> pdb=" O PHE H 156 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.580A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'I' and resid 33 through 36 removed outlier: 5.248A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N GLU I 219 " --> pdb=" O LYS I 222 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'I' and resid 64 through 67 removed outlier: 6.494A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N VAL I 76 " --> pdb=" O LYS I 64 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA I 73 " --> pdb=" O ILE I 137 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU I 134 " --> pdb=" O SER I 150 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLY I 138 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'J' and resid 69 through 75 removed outlier: 3.931A pdb=" N SER J 130 " --> pdb=" O ALA J 74 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ALA J 131 " --> pdb=" O THR J 147 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'J' and resid 158 through 162 removed outlier: 3.531A pdb=" N ILE J 161 " --> pdb=" O ALA J 32 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA J 32 " --> pdb=" O ILE J 161 " (cutoff:3.500A) removed outlier: 4.936A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL J 42 " --> pdb=" O VAL J 35 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'j' and resid 69 through 75 removed outlier: 3.653A pdb=" N ALA j 74 " --> pdb=" O SER j 130 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N SER j 130 " --> pdb=" O ALA j 74 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.817A pdb=" N GLY j 34 " --> pdb=" O ASN j 159 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE j 161 " --> pdb=" O ALA j 32 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ALA j 32 " --> pdb=" O ILE j 161 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'K' and resid 67 through 70 removed outlier: 3.684A pdb=" N VAL K 68 " --> pdb=" O CYS K 76 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLY K 144 " --> pdb=" O GLY K 75 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'K' and resid 167 through 171 removed outlier: 4.343A pdb=" N ALA K 37 " --> pdb=" O ILE K 170 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N THR K 36 " --> pdb=" O GLU K 51 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'k' and resid 67 through 70 removed outlier: 3.954A pdb=" N VAL k 68 " --> pdb=" O CYS k 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N CYS k 76 " --> pdb=" O VAL k 68 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLY k 144 " --> pdb=" O GLY k 75 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N SER k 79 " --> pdb=" O ALA k 140 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N ALA k 140 " --> pdb=" O SER k 79 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'k' and resid 167 through 171 removed outlier: 3.943A pdb=" N ALA k 37 " --> pdb=" O ILE k 170 " (cutoff:3.500A) removed outlier: 5.240A pdb=" N THR k 36 " --> pdb=" O GLU k 51 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'L' and resid 70 through 76 removed outlier: 3.516A pdb=" N LEU L 133 " --> pdb=" O SER L 73 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'L' and resid 158 through 162 removed outlier: 5.174A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER L 211 " --> pdb=" O ALA L 48 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ILE L 212 " --> pdb=" O TYR L 224 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'l' and resid 70 through 76 removed outlier: 3.525A pdb=" N LEU l 133 " --> pdb=" O SER l 73 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLY l 136 " --> pdb=" O HIS l 143 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'l' and resid 158 through 162 removed outlier: 4.539A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE l 212 " --> pdb=" O TYR l 224 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.530A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLY M 74 " --> pdb=" O GLY M 138 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLY M 138 " --> pdb=" O GLY M 74 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA M 76 " --> pdb=" O MET M 136 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N MET M 136 " --> pdb=" O ALA M 76 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N LEU M 148 " --> pdb=" O TYR M 160 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'M' and resid 162 through 166 removed outlier: 4.178A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLY M 48 " --> pdb=" O ILE M 37 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLU M 212 " --> pdb=" O VAL M 49 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'm' and resid 66 through 69 removed outlier: 6.399A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N GLY m 74 " --> pdb=" O GLY m 138 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLY m 138 " --> pdb=" O GLY m 74 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA m 76 " --> pdb=" O MET m 136 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET m 136 " --> pdb=" O ALA m 76 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N LEU m 148 " --> pdb=" O TYR m 160 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N TYR m 158 " --> pdb=" O MET m 150 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'm' and resid 162 through 166 removed outlier: 3.907A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU m 212 " --> pdb=" O VAL m 49 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.837A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY N 97 " --> pdb=" O SER N 46 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'N' and resid 125 through 129 removed outlier: 5.885A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA N 177 " --> pdb=" O LEU N 14 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.697A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N TRP n 103 " --> pdb=" O ARG n 40 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.149A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ALA n 177 " --> pdb=" O LEU n 14 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'O' and resid 34 through 37 removed outlier: 3.507A pdb=" N ILE O 37 " --> pdb=" O ILE O 41 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 6.183A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL O 103 " --> pdb=" O ASN O 40 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'O' and resid 124 through 128 removed outlier: 4.868A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASP O 17 " --> pdb=" O THR O 2 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.400A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N VAL o 103 " --> pdb=" O ASN o 40 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY o 102 " --> pdb=" O HIS o 109 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'o' and resid 124 through 128 removed outlier: 4.823A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASP o 17 " --> pdb=" O THR o 2 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.615A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.705A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL P 20 " --> pdb=" O ILE P 190 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.737A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.670A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'Q' and resid 4 through 8 removed outlier: 3.601A pdb=" N VAL Q 13 " --> pdb=" O ILE Q 183 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N THR Q 177 " --> pdb=" O ARG Q 19 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N VAL Q 180 " --> pdb=" O LEU Q 191 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLY Q 187 " --> pdb=" O ASP Q 184 " (cutoff:3.500A) Processing sheet with id= 36, 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: 5.769A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU Q 103 " --> pdb=" O LEU Q 45 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'q' and resid 4 through 8 removed outlier: 3.653A pdb=" N VAL q 13 " --> pdb=" O ILE q 183 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N THR q 177 " --> pdb=" O ARG q 19 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N VAL q 180 " --> pdb=" O LEU q 191 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLY q 187 " --> pdb=" O ASP q 184 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.578A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.748A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU q 103 " --> pdb=" O LEU q 45 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'R' and resid 34 through 37 removed outlier: 6.077A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N THR R 44 " --> pdb=" O MET R 100 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.635A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N GLY R 183 " --> pdb=" O ARG R 180 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'r' and resid 34 through 37 removed outlier: 6.233A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 5.190A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL r 114 " --> pdb=" O THR r 99 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.671A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ASP r 17 " --> pdb=" O THR r 2 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ALA r 16 " --> pdb=" O ASN r 175 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N SER r 18 " --> pdb=" O ALA r 173 " (cutoff:3.500A) removed outlier: 5.731A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'S' and resid 43 through 46 removed outlier: 6.628A pdb=" N THR S 50 " --> pdb=" O LEU S 46 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'S' and resid 135 through 139 removed outlier: 5.541A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP S 26 " --> pdb=" O THR S 11 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLY S 202 " --> pdb=" O THR S 199 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 's' and resid 43 through 46 removed outlier: 6.557A pdb=" N THR s 50 " --> pdb=" O LEU s 46 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 's' and resid 135 through 139 removed outlier: 5.962A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ASP s 26 " --> pdb=" O THR s 11 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLY s 202 " --> pdb=" O THR s 199 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'T' and resid 42 through 45 removed outlier: 3.642A pdb=" N VAL T 45 " --> pdb=" O THR T 49 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR T 109 " --> pdb=" O SER T 54 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N TYR T 132 " --> pdb=" O TYR T 124 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N VAL T 130 " --> pdb=" O ASP T 126 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.266A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.013A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 't' and resid 42 through 45 removed outlier: 3.631A pdb=" N VAL t 45 " --> pdb=" O THR t 49 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N TYR t 115 " --> pdb=" O SER t 48 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N TYR t 132 " --> pdb=" O TYR t 124 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N VAL t 130 " --> pdb=" O ASP t 126 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 't' and resid 136 through 139 removed outlier: 4.299A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'U' and resid 797 through 803 No H-bonds generated for sheet with id= 51 Processing sheet with id= 52, first strand: chain 'Z' and resid 8 through 11 Processing sheet with id= 53, first strand: chain 'Z' and resid 137 through 142 removed outlier: 3.840A pdb=" N ALA Z 137 " --> pdb=" O VAL Z 158 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'a' and resid 321 through 326 removed outlier: 5.784A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N THR a 334 " --> pdb=" O LYS a 321 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N SER a 323 " --> pdb=" O HIS a 332 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N HIS a 332 " --> pdb=" O SER a 323 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N ASP a 325 " --> pdb=" O ARG a 330 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'b' and resid 47 through 53 removed outlier: 4.248A pdb=" N ASN b 48 " --> pdb=" O GLU b 4 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR b 6 " --> pdb=" O ASN b 48 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL b 8 " --> pdb=" O GLY b 50 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ARG b 108 " --> pdb=" O SER b 5 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N MET b 7 " --> pdb=" O ARG b 108 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ILE b 110 " --> pdb=" O MET b 7 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N CYS b 9 " --> pdb=" O ILE b 110 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N GLY b 167 " --> pdb=" O VAL b 136 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'c' and resid 52 through 57 removed outlier: 4.571A pdb=" N VAL c 53 " --> pdb=" O SER c 114 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'c' and resid 65 through 69 removed outlier: 4.821A pdb=" N THR c 204 " --> pdb=" O GLU c 29 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN c 206 " --> pdb=" O VAL c 31 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ILE c 33 " --> pdb=" O ASN c 206 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'c' and resid 141 through 145 removed outlier: 3.911A pdb=" N ALA c 142 " --> pdb=" O PHE c 160 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N PHE c 160 " --> pdb=" O ALA c 142 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.383A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N MET g 80 " --> pdb=" O HIS g 68 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N CYS g 137 " --> pdb=" O THR g 81 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N VAL g 151 " --> pdb=" O PHE g 163 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ASP g 155 " --> pdb=" O TYR g 159 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N TYR g 159 " --> pdb=" O ASP g 155 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'g' and resid 165 through 169 removed outlier: 3.503A pdb=" N SER g 39 " --> pdb=" O ALA g 168 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.630A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU h 134 " --> pdb=" O SER h 149 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLY h 138 " --> pdb=" O TYR h 145 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N ALA h 154 " --> pdb=" O ASP h 150 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.510A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'i' and resid 33 through 36 removed outlier: 5.315A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU i 35 " --> pdb=" O ALA i 46 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N GLU i 219 " --> pdb=" O LYS i 222 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'i' and resid 64 through 67 removed outlier: 6.730A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL i 76 " --> pdb=" O LYS i 64 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA i 73 " --> pdb=" O ILE i 137 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU i 134 " --> pdb=" O SER i 150 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N GLY i 138 " --> pdb=" O GLN i 146 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ASN i 155 " --> pdb=" O ASP i 151 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'A' and resid 120 through 124 removed outlier: 7.205A pdb=" N ILE A 112 " --> pdb=" O ILE A 102 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL A 140 " --> pdb=" O THR A 99 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE A 101 " --> pdb=" O MET A 138 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N MET A 138 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N GLY A 141 " --> pdb=" O HIS A 150 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N GLN A 148 " --> pdb=" O ASP A 143 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'A' and resid 236 through 240 removed outlier: 3.892A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU A 318 " --> pdb=" O ILE A 272 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ALA A 320 " --> pdb=" O PHE A 274 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL A 212 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N PHE A 215 " --> pdb=" O ILE A 341 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'B' and resid 129 through 133 removed outlier: 5.251A pdb=" N SER B 129 " --> pdb=" O THR B 125 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N HIS B 131 " --> pdb=" O VAL B 123 " (cutoff:3.500A) removed outlier: 7.260A pdb=" N ILE B 122 " --> pdb=" O GLU B 113 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'B' and resid 246 through 250 removed outlier: 3.767A pdb=" N THR B 246 " --> pdb=" O PRO B 279 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N TYR B 225 " --> pdb=" O ILE B 351 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'C' and resid 84 through 88 Processing sheet with id= 70, first strand: chain 'C' and resid 115 through 118 removed outlier: 6.355A pdb=" N ALA C 115 " --> pdb=" O HIS C 124 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N THR C 122 " --> pdb=" O ARG C 117 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'C' and resid 209 through 213 removed outlier: 3.861A pdb=" N ALA C 294 " --> pdb=" O MET C 248 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL C 186 " --> pdb=" O VAL C 291 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N MET C 293 " --> pdb=" O VAL C 186 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ARG C 313 " --> pdb=" O GLY C 185 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LEU C 187 " --> pdb=" O ARG C 313 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'D' and resid 110 through 114 removed outlier: 6.856A pdb=" N ILE D 102 " --> pdb=" O LEU D 93 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N VAL D 88 " --> pdb=" O LEU D 132 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU D 132 " --> pdb=" O VAL D 88 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ALA D 128 " --> pdb=" O PHE D 92 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'D' and resid 226 through 230 removed outlier: 6.296A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 5.617A pdb=" N ARG D 200 " --> pdb=" O VAL D 305 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N VAL D 307 " --> pdb=" O ARG D 200 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU D 203 " --> pdb=" O ARG D 329 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'E' and resid 78 through 82 removed outlier: 7.018A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'E' and resid 194 through 199 removed outlier: 4.120A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE E 229 " --> pdb=" O ASN E 194 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N CYS E 228 " --> pdb=" O ARG E 272 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS E 274 " --> pdb=" O CYS E 228 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ALA E 278 " --> pdb=" O MET E 232 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N THR E 279 " --> pdb=" O LEU E 172 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'F' and resid 95 through 98 removed outlier: 4.060A pdb=" N GLU F 95 " --> pdb=" O VAL F 123 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER F 91 " --> pdb=" O VAL F 151 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N GLY F 152 " --> pdb=" O LEU F 161 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N LEU F 159 " --> pdb=" O ASN F 154 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'F' and resid 246 through 251 removed outlier: 4.323A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ILE F 352 " --> pdb=" O LEU F 224 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR F 226 " --> pdb=" O ILE F 352 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'F' and resid 121 through 126 removed outlier: 3.759A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) 5205 hydrogen bonds defined for protein. 15537 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: 49.61 Time building geometry restraints manager: 34.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.36: 34108 1.36 - 1.50: 27493 1.50 - 1.65: 40488 1.65 - 1.80: 662 1.80 - 1.95: 318 Bond restraints: 103069 Sorted by residual: bond pdb=" C MET V 358 " pdb=" N PRO V 359 " ideal model delta sigma weight residual 1.332 1.387 -0.055 8.20e-03 1.49e+04 4.44e+01 bond pdb=" CA ARG f 494 " pdb=" C ARG f 494 " ideal model delta sigma weight residual 1.523 1.592 -0.069 1.32e-02 5.74e+03 2.73e+01 bond pdb=" CA TYR o 202 " pdb=" CB TYR o 202 " ideal model delta sigma weight residual 1.524 1.464 0.059 1.30e-02 5.92e+03 2.08e+01 bond pdb=" C ASN Y 14 " pdb=" N PRO Y 15 " ideal model delta sigma weight residual 1.335 1.390 -0.055 1.30e-02 5.92e+03 1.80e+01 bond pdb=" N ARG f 494 " pdb=" CA ARG f 494 " ideal model delta sigma weight residual 1.456 1.508 -0.052 1.28e-02 6.10e+03 1.63e+01 ... (remaining 103064 not shown) Histogram of bond angle deviations from ideal: 95.22 - 104.56: 1647 104.56 - 113.90: 59617 113.90 - 123.24: 72517 123.24 - 132.58: 5522 132.58 - 141.92: 111 Bond angle restraints: 139414 Sorted by residual: angle pdb=" C ASP D 368 " pdb=" N LYS D 369 " pdb=" CA LYS D 369 " ideal model delta sigma weight residual 121.70 141.14 -19.44 1.80e+00 3.09e-01 1.17e+02 angle pdb=" N ALA f 488 " pdb=" CA ALA f 488 " pdb=" C ALA f 488 " ideal model delta sigma weight residual 111.36 122.85 -11.49 1.09e+00 8.42e-01 1.11e+02 angle pdb=" C LEU K 21 " pdb=" N PHE K 22 " pdb=" CA PHE K 22 " ideal model delta sigma weight residual 121.70 138.39 -16.69 1.80e+00 3.09e-01 8.60e+01 angle pdb=" C ASN F 434 " pdb=" N LEU F 435 " pdb=" CA LEU F 435 " ideal model delta sigma weight residual 121.70 137.62 -15.92 1.80e+00 3.09e-01 7.82e+01 angle pdb=" C GLU V 77 " pdb=" N HIS V 78 " pdb=" CA HIS V 78 " ideal model delta sigma weight residual 121.54 138.28 -16.74 1.91e+00 2.74e-01 7.68e+01 ... (remaining 139409 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.79: 61839 32.79 - 65.58: 783 65.58 - 98.37: 101 98.37 - 131.16: 1 131.16 - 163.94: 2 Dihedral angle restraints: 62726 sinusoidal: 24796 harmonic: 37930 Sorted by residual: dihedral pdb=" CA SER C 400 " pdb=" C SER C 400 " pdb=" N ILE C 401 " pdb=" CA ILE C 401 " ideal model delta harmonic sigma weight residual 180.00 62.78 117.22 0 5.00e+00 4.00e-02 5.50e+02 dihedral pdb=" CA GLU Z 143 " pdb=" C GLU Z 143 " pdb=" N VAL Z 144 " pdb=" CA VAL Z 144 " ideal model delta harmonic sigma weight residual -180.00 -108.42 -71.58 0 5.00e+00 4.00e-02 2.05e+02 dihedral pdb=" CA SER D 150 " pdb=" C SER D 150 " pdb=" N ILE D 151 " pdb=" CA ILE D 151 " ideal model delta harmonic sigma weight residual 180.00 115.66 64.34 0 5.00e+00 4.00e-02 1.66e+02 ... (remaining 62723 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.133: 15274 0.133 - 0.266: 589 0.266 - 0.399: 31 0.399 - 0.531: 3 0.531 - 0.664: 1 Chirality restraints: 15898 Sorted by residual: chirality pdb=" CA VAL f 365 " pdb=" N VAL f 365 " pdb=" C VAL f 365 " pdb=" CB VAL f 365 " both_signs ideal model delta sigma weight residual False 2.44 1.78 0.66 2.00e-01 2.50e+01 1.10e+01 chirality pdb=" PB AGS A 501 " pdb=" O2B AGS A 501 " pdb=" O3A AGS A 501 " pdb=" O3B AGS A 501 " both_signs ideal model delta sigma weight residual True 3.18 -2.66 0.52 2.00e-01 2.50e+01 6.81e+00 chirality pdb=" CB ILE i 105 " pdb=" CA ILE i 105 " pdb=" CG1 ILE i 105 " pdb=" CG2 ILE i 105 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.45 2.00e-01 2.50e+01 5.01e+00 ... (remaining 15895 not shown) Planarity restraints: 18022 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 333 " -0.763 9.50e-02 1.11e+02 3.42e-01 7.18e+01 pdb=" NE ARG A 333 " 0.050 2.00e-02 2.50e+03 pdb=" CZ ARG A 333 " -0.005 2.00e-02 2.50e+03 pdb=" NH1 ARG A 333 " 0.008 2.00e-02 2.50e+03 pdb=" NH2 ARG A 333 " -0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA HIS V 78 " 0.030 2.00e-02 2.50e+03 5.99e-02 3.58e+01 pdb=" C HIS V 78 " -0.104 2.00e-02 2.50e+03 pdb=" O HIS V 78 " 0.039 2.00e-02 2.50e+03 pdb=" N VAL V 79 " 0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU Z 220 " 0.083 5.00e-02 4.00e+02 1.28e-01 2.61e+01 pdb=" N PRO Z 221 " -0.221 5.00e-02 4.00e+02 pdb=" CA PRO Z 221 " 0.071 5.00e-02 4.00e+02 pdb=" CD PRO Z 221 " 0.068 5.00e-02 4.00e+02 ... (remaining 18019 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 1291 2.61 - 3.18: 87082 3.18 - 3.76: 161970 3.76 - 4.33: 217060 4.33 - 4.90: 343919 Nonbonded interactions: 811322 Sorted by model distance: nonbonded pdb=" OD1 ASP f 366 " pdb=" N SER f 367 " model vdw 2.041 2.520 nonbonded pdb=" O SER f 363 " pdb=" N VAL f 365 " model vdw 2.042 2.520 nonbonded pdb=" CD ARG f 494 " pdb=" OD1 ASP f 496 " model vdw 2.061 3.440 nonbonded pdb=" O ALA f 753 " pdb=" CE LYS f 754 " model vdw 2.078 3.440 nonbonded pdb=" O VAL f 311 " pdb=" O ALA f 490 " model vdw 2.087 3.040 ... (remaining 811317 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'G' selection = (chain 'g' and resid 6 through 244) } ncs_group { reference = chain 'H' selection = (chain 'h' and resid 5 through 234) } ncs_group { reference = chain 'I' selection = (chain 'i' and resid 4 through 251) } ncs_group { reference = chain 'J' selection = chain 'j' } ncs_group { reference = (chain 'K' and ((resid 8 and (name N or name CA or name C or name O or name CB ) \ ) or resid 9 through 241)) selection = chain 'k' } ncs_group { reference = chain 'L' selection = chain 'l' } ncs_group { reference = chain 'M' selection = chain 'm' } ncs_group { reference = chain 'N' selection = chain 'n' } ncs_group { reference = chain 'O' selection = chain 'o' } ncs_group { reference = chain 'P' selection = chain 'p' } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'R' selection = chain 'r' } ncs_group { reference = chain 'S' selection = chain 's' } ncs_group { reference = chain 'T' selection = chain 't' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.580 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: 0.080 Extract box with map and model: 37.570 Check model and map are aligned: 1.150 Set scattering table: 0.670 Process input model: 265.930 Find NCS groups from input model: 6.390 Set up NCS constraints: 0.740 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:2.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 325.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6813 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 0.089 103069 Z= 0.413 Angle : 1.165 20.120 139414 Z= 0.636 Chirality : 0.062 0.664 15898 Planarity : 0.008 0.342 18022 Dihedral : 11.646 163.944 38302 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 10.83 Ramachandran Plot: Outliers : 0.42 % Allowed : 8.83 % Favored : 90.75 % Rotamer: Outliers : 0.73 % Allowed : 4.15 % Favored : 95.12 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.24 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.15 (0.06), residues: 12934 helix: -2.50 (0.05), residues: 5878 sheet: -1.73 (0.12), residues: 1712 loop : -3.30 (0.07), residues: 5344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.004 TRP f 420 HIS 0.022 0.003 HIS f 301 PHE 0.036 0.003 PHE q 36 TYR 0.048 0.003 TYR Y 225 ARG 0.025 0.001 ARG d 213 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2903 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 2825 time to evaluate : 8.847 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: G 27 TYR cc_start: 0.8555 (m-10) cc_final: 0.8198 (m-80) REVERT: G 104 LYS cc_start: 0.9102 (mttt) cc_final: 0.8793 (mmtp) REVERT: G 124 VAL cc_start: 0.9250 (t) cc_final: 0.9008 (m) REVERT: G 128 ASN cc_start: 0.8525 (t0) cc_final: 0.8165 (p0) REVERT: G 131 MET cc_start: 0.7401 (ttt) cc_final: 0.7039 (ppp) REVERT: G 171 LYS cc_start: 0.8240 (mmmt) cc_final: 0.7880 (mtpp) REVERT: H 62 VAL cc_start: 0.8508 (t) cc_final: 0.8291 (m) REVERT: H 64 LYS cc_start: 0.7734 (mmtp) cc_final: 0.6580 (mmmt) REVERT: H 95 GLN cc_start: 0.8964 (mm-40) cc_final: 0.8235 (mm110) REVERT: H 159 LYS cc_start: 0.8099 (mttm) cc_final: 0.7822 (mmmt) REVERT: H 189 HIS cc_start: 0.8416 (t-90) cc_final: 0.8185 (t-90) REVERT: H 209 GLU cc_start: 0.6819 (tm-30) cc_final: 0.6042 (tt0) REVERT: I 11 ILE cc_start: 0.7790 (OUTLIER) cc_final: 0.7301 (mp) REVERT: I 23 TYR cc_start: 0.9165 (m-10) cc_final: 0.8771 (m-10) REVERT: I 26 GLU cc_start: 0.9312 (mm-30) cc_final: 0.8704 (pt0) REVERT: I 28 ILE cc_start: 0.8096 (mt) cc_final: 0.7891 (mm) REVERT: I 41 ASP cc_start: 0.7808 (m-30) cc_final: 0.7375 (t0) REVERT: I 74 CYS cc_start: 0.8631 (p) cc_final: 0.8325 (m) REVERT: I 122 THR cc_start: 0.8643 (p) cc_final: 0.8011 (p) REVERT: I 151 ASP cc_start: 0.8302 (m-30) cc_final: 0.7652 (t0) REVERT: I 174 MET cc_start: 0.8124 (ttm) cc_final: 0.7498 (mpp) REVERT: J 5 ARG cc_start: 0.6261 (mpp80) cc_final: 0.5963 (ppt170) REVERT: J 56 GLU cc_start: 0.8653 (pm20) cc_final: 0.8411 (pm20) REVERT: J 132 LEU cc_start: 0.8690 (mp) cc_final: 0.8283 (mt) REVERT: J 161 ILE cc_start: 0.5891 (OUTLIER) cc_final: 0.5441 (pp) REVERT: K 10 ARG cc_start: 0.5494 (mtm-85) cc_final: 0.4996 (tpp-160) REVERT: K 79 SER cc_start: 0.7033 (t) cc_final: 0.6390 (p) REVERT: K 103 TYR cc_start: 0.8170 (m-80) cc_final: 0.7849 (m-80) REVERT: K 107 MET cc_start: 0.6614 (ttm) cc_final: 0.5682 (pmm) REVERT: K 199 LEU cc_start: 0.8558 (pp) cc_final: 0.8165 (mm) REVERT: K 211 ASN cc_start: 0.8015 (p0) cc_final: 0.7782 (p0) REVERT: L 27 GLU cc_start: 0.8945 (mm-30) cc_final: 0.8647 (mm-30) REVERT: L 35 THR cc_start: 0.8327 (t) cc_final: 0.8121 (m) REVERT: L 67 ASP cc_start: 0.8962 (t0) cc_final: 0.8697 (t70) REVERT: L 100 ASP cc_start: 0.8661 (t0) cc_final: 0.8277 (t70) REVERT: L 190 HIS cc_start: 0.8262 (m-70) cc_final: 0.8042 (m-70) REVERT: L 212 ILE cc_start: 0.8863 (mp) cc_final: 0.8635 (mt) REVERT: M 37 ILE cc_start: 0.8441 (pt) cc_final: 0.7966 (pt) REVERT: M 49 VAL cc_start: 0.9188 (t) cc_final: 0.8474 (p) REVERT: M 237 LYS cc_start: 0.8990 (mmmt) cc_final: 0.8447 (ptmm) REVERT: M 240 LYS cc_start: 0.8745 (mttp) cc_final: 0.8475 (mmtt) REVERT: N 17 ASP cc_start: 0.7930 (p0) cc_final: 0.7714 (p0) REVERT: N 28 ASN cc_start: 0.7537 (t0) cc_final: 0.7046 (t0) REVERT: N 37 ILE cc_start: 0.8713 (mp) cc_final: 0.8414 (mt) REVERT: N 39 ASP cc_start: 0.8953 (m-30) cc_final: 0.8730 (p0) REVERT: N 43 CYS cc_start: 0.8007 (p) cc_final: 0.7662 (m) REVERT: O 19 ARG cc_start: 0.7784 (ttm170) cc_final: 0.7434 (mtm180) REVERT: O 22 GLU cc_start: 0.8850 (tt0) cc_final: 0.8395 (tp30) REVERT: O 26 VAL cc_start: 0.9258 (t) cc_final: 0.9054 (t) REVERT: O 82 MET cc_start: 0.8498 (mtt) cc_final: 0.8015 (mmt) REVERT: O 90 TYR cc_start: 0.8028 (m-80) cc_final: 0.7193 (m-10) REVERT: O 121 LYS cc_start: 0.8823 (ttmt) cc_final: 0.7506 (tmtt) REVERT: O 153 ASN cc_start: 0.7755 (t0) cc_final: 0.6709 (t0) REVERT: O 189 TYR cc_start: 0.8365 (t80) cc_final: 0.7872 (t80) REVERT: P 4 MET cc_start: 0.8401 (mmt) cc_final: 0.8179 (mmt) REVERT: P 12 MET cc_start: 0.7541 (ttm) cc_final: 0.3875 (ttp) REVERT: P 33 GLN cc_start: 0.7716 (tt0) cc_final: 0.7195 (tm-30) REVERT: P 41 LYS cc_start: 0.8912 (mttt) cc_final: 0.8521 (mtpt) REVERT: P 45 MET cc_start: 0.7634 (mmm) cc_final: 0.7391 (mmm) REVERT: P 53 LEU cc_start: 0.8617 (mt) cc_final: 0.8387 (mm) REVERT: P 90 MET cc_start: 0.8714 (ttm) cc_final: 0.8406 (tpp) REVERT: P 104 TYR cc_start: 0.9065 (m-80) cc_final: 0.8607 (m-10) REVERT: P 120 PHE cc_start: 0.7959 (t80) cc_final: 0.7508 (t80) REVERT: P 146 MET cc_start: 0.8045 (mtm) cc_final: 0.7721 (mmt) REVERT: P 154 TRP cc_start: 0.8731 (t60) cc_final: 0.8123 (t60) REVERT: Q 4 LEU cc_start: 0.7756 (mt) cc_final: 0.7092 (mt) REVERT: Q 58 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7850 (mm-30) REVERT: Q 65 GLN cc_start: 0.8507 (mm-40) cc_final: 0.8272 (mm110) REVERT: Q 68 LYS cc_start: 0.8833 (tptm) cc_final: 0.8498 (tptp) REVERT: Q 178 PHE cc_start: 0.8275 (m-10) cc_final: 0.7830 (m-10) REVERT: Q 194 ILE cc_start: 0.7732 (mm) cc_final: 0.7183 (pt) REVERT: R 32 LYS cc_start: 0.8780 (mtpt) cc_final: 0.8293 (ptmt) REVERT: R 35 ILE cc_start: 0.9436 (mt) cc_final: 0.9205 (mp) REVERT: R 45 MET cc_start: 0.7115 (ttm) cc_final: 0.6569 (ttp) REVERT: R 51 ASP cc_start: 0.7566 (m-30) cc_final: 0.6883 (m-30) REVERT: R 81 LYS cc_start: 0.7114 (tptt) cc_final: 0.6533 (tppt) REVERT: R 85 ASN cc_start: 0.8705 (m110) cc_final: 0.8099 (m110) REVERT: R 86 MET cc_start: 0.8830 (mtm) cc_final: 0.8516 (tpt) REVERT: R 97 MET cc_start: 0.8558 (ttt) cc_final: 0.8055 (ttp) REVERT: R 105 ASP cc_start: 0.8616 (t0) cc_final: 0.8227 (m-30) REVERT: R 115 ASP cc_start: 0.8867 (m-30) cc_final: 0.8382 (t0) REVERT: S 11 THR cc_start: 0.8129 (m) cc_final: 0.7672 (p) REVERT: S 46 LEU cc_start: 0.8788 (mt) cc_final: 0.8396 (mp) REVERT: S 91 MET cc_start: 0.8777 (ttp) cc_final: 0.8166 (tpp) REVERT: T 27 LEU cc_start: 0.9133 (tp) cc_final: 0.8362 (tt) REVERT: T 37 ARG cc_start: 0.7410 (ptt180) cc_final: 0.6706 (ptp-170) REVERT: T 110 MET cc_start: 0.8408 (mtm) cc_final: 0.7987 (mtp) REVERT: T 189 ILE cc_start: 0.7442 (mt) cc_final: 0.7233 (mp) REVERT: U 135 ASN cc_start: 0.8846 (p0) cc_final: 0.8158 (t0) REVERT: U 137 MET cc_start: 0.6639 (mmp) cc_final: 0.6157 (tpt) REVERT: U 227 GLN cc_start: 0.7065 (pm20) cc_final: 0.6863 (tt0) REVERT: U 360 VAL cc_start: 0.6900 (t) cc_final: 0.6692 (m) REVERT: U 479 LEU cc_start: 0.7096 (mp) cc_final: 0.6726 (mt) REVERT: U 510 GLU cc_start: 0.7340 (mt-10) cc_final: 0.7014 (mp0) REVERT: U 588 MET cc_start: 0.8651 (mtp) cc_final: 0.8354 (mtt) REVERT: U 677 ASN cc_start: 0.7469 (t0) cc_final: 0.7233 (t0) REVERT: U 748 LEU cc_start: 0.7926 (mp) cc_final: 0.7655 (mp) REVERT: U 894 MET cc_start: 0.5480 (ptp) cc_final: 0.4857 (mtt) REVERT: V 98 LEU cc_start: 0.4990 (pp) cc_final: 0.4421 (tp) REVERT: V 167 LEU cc_start: 0.8201 (pp) cc_final: 0.7762 (tp) REVERT: V 174 PHE cc_start: 0.7633 (m-10) cc_final: 0.7273 (t80) REVERT: V 181 TYR cc_start: 0.7465 (m-80) cc_final: 0.7201 (m-80) REVERT: V 277 PRO cc_start: 0.6833 (Cg_exo) cc_final: 0.6618 (Cg_endo) REVERT: V 301 GLU cc_start: 0.7882 (tp30) cc_final: 0.7648 (mt-10) REVERT: V 314 ARG cc_start: 0.7541 (ptt90) cc_final: 0.6512 (ptt-90) REVERT: V 354 LYS cc_start: 0.6180 (ttpp) cc_final: 0.5726 (tptp) REVERT: V 485 ASP cc_start: 0.8880 (m-30) cc_final: 0.8618 (m-30) REVERT: W 125 ILE cc_start: 0.7489 (tp) cc_final: 0.7285 (mm) REVERT: W 190 MET cc_start: 0.7859 (ptp) cc_final: 0.7575 (ptt) REVERT: W 222 LEU cc_start: 0.7763 (tp) cc_final: 0.7014 (pp) REVERT: W 375 MET cc_start: 0.2714 (tpt) cc_final: 0.2191 (tpt) REVERT: W 441 LYS cc_start: 0.9265 (mmmt) cc_final: 0.8902 (mmtp) REVERT: W 445 LEU cc_start: 0.8332 (mp) cc_final: 0.8108 (mp) REVERT: Y 179 ARG cc_start: 0.6564 (mmt90) cc_final: 0.6142 (mtt180) REVERT: Y 199 GLU cc_start: 0.9046 (tp30) cc_final: 0.8806 (mp0) REVERT: Y 267 ARG cc_start: 0.8017 (mmt180) cc_final: 0.7652 (mtm110) REVERT: Y 299 MET cc_start: 0.7914 (mmm) cc_final: 0.7668 (mmm) REVERT: Y 301 ILE cc_start: 0.9036 (tt) cc_final: 0.8744 (mt) REVERT: Y 346 LYS cc_start: 0.7649 (mmtt) cc_final: 0.6566 (mmtt) REVERT: Y 353 ILE cc_start: 0.7496 (mt) cc_final: 0.6657 (pt) REVERT: Y 385 ARG cc_start: 0.7686 (mtt90) cc_final: 0.7358 (mtt180) REVERT: Y 389 MET cc_start: 0.4135 (ttm) cc_final: 0.3687 (mtm) REVERT: Z 61 ASP cc_start: 0.6378 (m-30) cc_final: 0.5686 (p0) REVERT: Z 81 MET cc_start: 0.8222 (mtt) cc_final: 0.7784 (mtt) REVERT: Z 131 LEU cc_start: 0.4488 (pp) cc_final: 0.4158 (tt) REVERT: Z 140 SER cc_start: 0.6772 (t) cc_final: 0.6454 (p) REVERT: Z 267 ARG cc_start: 0.8139 (mmt-90) cc_final: 0.7830 (mmt180) REVERT: Z 275 LEU cc_start: 0.8964 (mt) cc_final: 0.8482 (pt) REVERT: a 31 LYS cc_start: 0.8498 (mmtt) cc_final: 0.8104 (ttpt) REVERT: a 33 LEU cc_start: 0.6822 (pp) cc_final: 0.6381 (mp) REVERT: a 111 VAL cc_start: 0.7810 (p) cc_final: 0.7018 (m) REVERT: a 328 ASP cc_start: 0.7585 (m-30) cc_final: 0.6742 (t0) REVERT: a 330 ARG cc_start: 0.7805 (mtt-85) cc_final: 0.7230 (ttm170) REVERT: a 366 LEU cc_start: 0.7986 (mt) cc_final: 0.7678 (mt) REVERT: a 372 HIS cc_start: 0.8809 (t-90) cc_final: 0.8546 (t70) REVERT: b 70 ARG cc_start: 0.8301 (ttm110) cc_final: 0.7762 (tpp80) REVERT: b 147 GLU cc_start: 0.6450 (mm-30) cc_final: 0.5820 (mm-30) REVERT: c 32 TYR cc_start: 0.7116 (m-10) cc_final: 0.6180 (m-10) REVERT: c 77 GLN cc_start: 0.7061 (mp10) cc_final: 0.6645 (tt0) REVERT: c 99 LEU cc_start: 0.9101 (mt) cc_final: 0.8838 (mt) REVERT: c 143 VAL cc_start: 0.8499 (t) cc_final: 0.7575 (t) REVERT: c 200 TYR cc_start: 0.5958 (m-80) cc_final: 0.5567 (m-80) REVERT: c 219 ASN cc_start: 0.6021 (t0) cc_final: 0.5759 (t0) REVERT: c 226 MET cc_start: 0.5944 (tpp) cc_final: 0.5725 (tmm) REVERT: c 260 GLU cc_start: 0.8834 (mt-10) cc_final: 0.8467 (mm-30) REVERT: c 286 GLU cc_start: 0.8576 (mp0) cc_final: 0.8212 (pm20) REVERT: d 21 GLU cc_start: 0.3651 (tp30) cc_final: 0.2235 (mm-30) REVERT: d 95 MET cc_start: 0.6731 (ttp) cc_final: 0.6335 (mtt) REVERT: d 255 MET cc_start: 0.8444 (mmp) cc_final: 0.8162 (mmm) REVERT: e 48 VAL cc_start: 0.6582 (t) cc_final: 0.6375 (t) REVERT: e 52 PHE cc_start: 0.4024 (m-10) cc_final: 0.3704 (m-80) REVERT: g 9 PHE cc_start: 0.8004 (m-80) cc_final: 0.7717 (m-10) REVERT: g 21 ARG cc_start: 0.7695 (mtt-85) cc_final: 0.7055 (tpp-160) REVERT: g 49 VAL cc_start: 0.8534 (t) cc_final: 0.8332 (p) REVERT: g 80 MET cc_start: 0.7256 (mmm) cc_final: 0.7046 (mmm) REVERT: g 92 GLN cc_start: 0.7973 (mp10) cc_final: 0.7685 (mm-40) REVERT: g 138 MET cc_start: 0.8656 (ttm) cc_final: 0.8304 (ttm) REVERT: g 236 ASP cc_start: 0.8682 (t0) cc_final: 0.8468 (t0) REVERT: h 21 GLN cc_start: 0.8383 (mm-40) cc_final: 0.8048 (tp40) REVERT: h 119 GLN cc_start: 0.8285 (tp40) cc_final: 0.7960 (tm-30) REVERT: h 204 THR cc_start: 0.6870 (p) cc_final: 0.6617 (t) REVERT: i 11 ILE cc_start: 0.7037 (mt) cc_final: 0.6676 (tp) REVERT: i 48 GLU cc_start: 0.8514 (tt0) cc_final: 0.8022 (tm-30) REVERT: i 98 LEU cc_start: 0.8760 (tp) cc_final: 0.8090 (mt) REVERT: i 103 GLU cc_start: 0.8900 (tt0) cc_final: 0.7689 (mp0) REVERT: i 187 LYS cc_start: 0.8718 (mtmm) cc_final: 0.8386 (pptt) REVERT: i 249 ARG cc_start: 0.6500 (mmt-90) cc_final: 0.5999 (mmt90) REVERT: j 71 MET cc_start: 0.8431 (mmp) cc_final: 0.8192 (tpt) REVERT: j 73 PHE cc_start: 0.8147 (p90) cc_final: 0.7586 (p90) REVERT: j 110 TYR cc_start: 0.8167 (t80) cc_final: 0.7611 (t80) REVERT: j 134 VAL cc_start: 0.8381 (t) cc_final: 0.8165 (t) REVERT: j 179 GLU cc_start: 0.8376 (tp30) cc_final: 0.7960 (tm-30) REVERT: j 211 MET cc_start: 0.7212 (ttt) cc_final: 0.6522 (mmm) REVERT: l 46 LEU cc_start: 0.8424 (pp) cc_final: 0.8048 (tp) REVERT: l 80 ASP cc_start: 0.8416 (m-30) cc_final: 0.8013 (p0) REVERT: l 88 MET cc_start: 0.9125 (tpp) cc_final: 0.8909 (tpp) REVERT: l 92 CYS cc_start: 0.8525 (m) cc_final: 0.7872 (m) REVERT: l 139 ASP cc_start: 0.8487 (m-30) cc_final: 0.8080 (t0) REVERT: l 172 LEU cc_start: 0.8887 (mt) cc_final: 0.8595 (mt) REVERT: m 24 GLU cc_start: 0.9203 (mm-30) cc_final: 0.8763 (tm-30) REVERT: m 198 TYR cc_start: 0.6957 (t80) cc_final: 0.6564 (t80) REVERT: m 218 GLU cc_start: 0.8469 (tm-30) cc_final: 0.8255 (tp30) REVERT: m 237 LYS cc_start: 0.8798 (mmmt) cc_final: 0.8091 (pptt) REVERT: n 3 ILE cc_start: 0.9228 (pt) cc_final: 0.8688 (pt) REVERT: n 4 MET cc_start: 0.8758 (ttt) cc_final: 0.8106 (mmt) REVERT: n 32 ASP cc_start: 0.7400 (m-30) cc_final: 0.6775 (p0) REVERT: n 57 ASP cc_start: 0.9487 (m-30) cc_final: 0.9277 (m-30) REVERT: n 84 LYS cc_start: 0.9009 (ttpp) cc_final: 0.8733 (ttpp) REVERT: n 85 GLU cc_start: 0.9330 (mm-30) cc_final: 0.8723 (tm-30) REVERT: n 98 ILE cc_start: 0.9526 (mm) cc_final: 0.9324 (tp) REVERT: n 112 TYR cc_start: 0.7430 (m-80) cc_final: 0.6957 (m-80) REVERT: n 114 VAL cc_start: 0.9225 (t) cc_final: 0.8972 (t) REVERT: n 149 LYS cc_start: 0.7787 (ttpt) cc_final: 0.7442 (tttm) REVERT: n 167 ASP cc_start: 0.8616 (t70) cc_final: 0.8219 (t0) REVERT: o 86 MET cc_start: 0.8987 (ttt) cc_final: 0.8668 (tmm) REVERT: o 135 MET cc_start: 0.8838 (tpp) cc_final: 0.8583 (tpt) REVERT: p 12 MET cc_start: 0.8451 (ttm) cc_final: 0.7740 (mtp) REVERT: p 14 MET cc_start: 0.9029 (ttm) cc_final: 0.8813 (ttp) REVERT: p 44 PRO cc_start: 0.9154 (Cg_endo) cc_final: 0.8798 (Cg_exo) REVERT: p 45 MET cc_start: 0.8141 (mmm) cc_final: 0.7870 (mtt) REVERT: p 66 ARG cc_start: 0.8820 (mmm-85) cc_final: 0.8406 (mmm160) REVERT: q 28 MET cc_start: 0.8863 (mtm) cc_final: 0.8328 (mtp) REVERT: q 58 GLU cc_start: 0.8196 (mt-10) cc_final: 0.7865 (mt-10) REVERT: q 166 GLU cc_start: 0.7211 (mm-30) cc_final: 0.7009 (tm-30) REVERT: r 59 LEU cc_start: 0.9425 (tp) cc_final: 0.9146 (tt) REVERT: r 67 GLU cc_start: 0.9373 (tt0) cc_final: 0.8915 (tt0) REVERT: r 112 TYR cc_start: 0.8415 (m-80) cc_final: 0.8154 (m-10) REVERT: r 119 ASN cc_start: 0.8097 (m-40) cc_final: 0.7716 (t0) REVERT: s 39 ASP cc_start: 0.8440 (t0) cc_final: 0.7767 (p0) REVERT: s 51 VAL cc_start: 0.9295 (t) cc_final: 0.9086 (p) REVERT: s 91 MET cc_start: 0.8812 (ttp) cc_final: 0.8422 (tpp) REVERT: s 113 LEU cc_start: 0.8178 (mt) cc_final: 0.7919 (mt) REVERT: s 144 MET cc_start: 0.9050 (mtt) cc_final: 0.8484 (mmm) REVERT: s 146 GLN cc_start: 0.8128 (mm110) cc_final: 0.7675 (mt0) REVERT: t 5 MET cc_start: 0.8349 (mmt) cc_final: 0.8141 (mmm) REVERT: t 26 MET cc_start: 0.8525 (mtp) cc_final: 0.8308 (ttm) REVERT: t 43 MET cc_start: 0.8846 (ttp) cc_final: 0.8519 (mtp) REVERT: t 60 PHE cc_start: 0.9258 (t80) cc_final: 0.8771 (t80) REVERT: t 76 LEU cc_start: 0.8296 (mt) cc_final: 0.7806 (tp) REVERT: t 126 ASP cc_start: 0.8533 (t0) cc_final: 0.8204 (t0) REVERT: t 182 ARG cc_start: 0.8060 (mmm-85) cc_final: 0.7720 (mmt-90) REVERT: t 199 ILE cc_start: 0.8768 (mt) cc_final: 0.8378 (pt) REVERT: t 211 ILE cc_start: 0.8909 (pt) cc_final: 0.8252 (mp) REVERT: X 70 LEU cc_start: 0.8086 (mp) cc_final: 0.7857 (mt) REVERT: X 201 TYR cc_start: 0.5108 (t80) cc_final: 0.4592 (t80) REVERT: X 251 LEU cc_start: 0.8694 (mp) cc_final: 0.8304 (pp) REVERT: X 256 LEU cc_start: 0.8982 (tm) cc_final: 0.8636 (mp) REVERT: X 309 TYR cc_start: 0.6717 (m-10) cc_final: 0.5835 (p90) REVERT: X 338 VAL cc_start: 0.7264 (OUTLIER) cc_final: 0.6971 (p) REVERT: X 398 GLU cc_start: 0.6076 (tt0) cc_final: 0.5458 (tt0) REVERT: X 417 LYS cc_start: 0.8456 (mttm) cc_final: 0.8223 (mttm) REVERT: A 239 ARG cc_start: 0.7670 (tmm-80) cc_final: 0.7108 (ttp80) REVERT: A 252 GLU cc_start: 0.8231 (tp30) cc_final: 0.7941 (tp30) REVERT: A 355 PHE cc_start: 0.7806 (m-10) cc_final: 0.7417 (m-80) REVERT: A 430 MET cc_start: 0.7315 (mpm) cc_final: 0.6949 (ptp) REVERT: B 100 ASP cc_start: 0.7362 (m-30) cc_final: 0.7127 (t0) REVERT: B 105 THR cc_start: 0.7352 (m) cc_final: 0.7010 (p) REVERT: B 142 ASP cc_start: 0.8237 (m-30) cc_final: 0.7967 (m-30) REVERT: B 248 LEU cc_start: 0.8721 (mt) cc_final: 0.8489 (tt) REVERT: B 350 LYS cc_start: 0.6746 (mppt) cc_final: 0.6201 (ttmt) REVERT: B 405 MET cc_start: 0.8226 (mmm) cc_final: 0.7883 (mtt) REVERT: B 412 MET cc_start: 0.6855 (mpt) cc_final: 0.6487 (mpp) REVERT: C 50 ASN cc_start: 0.8299 (t0) cc_final: 0.8042 (t0) REVERT: C 57 ARG cc_start: 0.7788 (OUTLIER) cc_final: 0.7587 (ttp-170) REVERT: C 63 LEU cc_start: 0.8059 (mt) cc_final: 0.7809 (pp) REVERT: C 94 LYS cc_start: 0.8860 (mtmm) cc_final: 0.8642 (mmtt) REVERT: C 247 PHE cc_start: 0.8362 (t80) cc_final: 0.8151 (t80) REVERT: C 273 MET cc_start: 0.9116 (ttp) cc_final: 0.8843 (tpp) REVERT: C 293 MET cc_start: 0.7707 (ttt) cc_final: 0.7276 (ttp) REVERT: C 313 ARG cc_start: 0.7486 (mmm160) cc_final: 0.6728 (mtt180) REVERT: D 91 GLN cc_start: 0.7907 (pp30) cc_final: 0.7533 (pp30) REVERT: D 116 LEU cc_start: 0.7478 (mt) cc_final: 0.6792 (tp) REVERT: D 163 MET cc_start: 0.8054 (mpt) cc_final: 0.7465 (ptt) REVERT: D 170 MET cc_start: 0.2902 (mmt) cc_final: 0.2571 (mmt) REVERT: D 296 MET cc_start: 0.8512 (tpt) cc_final: 0.7900 (tpp) REVERT: D 335 LEU cc_start: 0.7069 (mt) cc_final: 0.6771 (mt) REVERT: D 339 ARG cc_start: 0.8270 (mtm110) cc_final: 0.7571 (mmt180) REVERT: E 148 VAL cc_start: 0.7465 (p) cc_final: 0.7239 (p) REVERT: E 232 MET cc_start: 0.9145 (mtt) cc_final: 0.8751 (mtp) REVERT: E 241 ARG cc_start: 0.6442 (tmt-80) cc_final: 0.6235 (ttp-170) REVERT: E 275 MET cc_start: 0.7684 (mtm) cc_final: 0.7339 (mpp) REVERT: F 192 ASP cc_start: 0.8844 (m-30) cc_final: 0.8632 (t0) REVERT: F 198 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.8094 (pp) REVERT: F 221 LYS cc_start: 0.7531 (mttt) cc_final: 0.7323 (tptp) REVERT: F 336 ASP cc_start: 0.7781 (m-30) cc_final: 0.7239 (t0) REVERT: F 381 TYR cc_start: 0.7401 (m-80) cc_final: 0.6599 (m-80) REVERT: F 399 VAL cc_start: 0.7903 (t) cc_final: 0.7647 (t) REVERT: f 503 PRO cc_start: 0.5073 (Cg_exo) cc_final: 0.4840 (Cg_endo) REVERT: f 512 MET cc_start: -0.0422 (tpt) cc_final: -0.1086 (mpp) REVERT: f 534 VAL cc_start: 0.5634 (t) cc_final: 0.5308 (m) REVERT: f 636 ASP cc_start: 0.5115 (p0) cc_final: 0.4871 (t0) REVERT: f 694 LEU cc_start: 0.7776 (tm) cc_final: 0.7007 (tm) REVERT: f 797 LEU cc_start: 0.8233 (OUTLIER) cc_final: 0.7870 (tt) outliers start: 78 outliers final: 12 residues processed: 2888 average time/residue: 0.9578 time to fit residues: 4636.3570 Evaluate side-chains 1315 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 1297 time to evaluate : 8.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 1087 optimal weight: 3.9990 chunk 976 optimal weight: 7.9990 chunk 541 optimal weight: 2.9990 chunk 333 optimal weight: 5.9990 chunk 658 optimal weight: 0.0020 chunk 521 optimal weight: 6.9990 chunk 1009 optimal weight: 5.9990 chunk 390 optimal weight: 9.9990 chunk 613 optimal weight: 6.9990 chunk 751 optimal weight: 10.0000 chunk 1169 optimal weight: 9.9990 overall best weight: 3.7996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 112 GLN I 20 GLN ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 GLN K 23 GLN K 152 GLN ** L 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 221 ASN N 28 ASN ** N 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 169 GLN ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 168 GLN R 178 HIS S 108 ASN ** U 475 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 503 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 880 ASN ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 118 GLN ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 376 ASN ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 478 GLN ** W 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 215 GLN ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 178 ASN Y 306 GLN Z 12 HIS Z 174 HIS Z 194 GLN Z 256 GLN a 18 GLN a 62 ASN a 86 GLN a 152 HIS ** a 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 249 GLN a 369 HIS b 79 GLN c 44 HIS c 128 ASN c 199 HIS ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 47 GLN ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 109 GLN ** h 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 149 GLN ** i 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 205 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 117 GLN ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 154 GLN o 62 ASN ** p 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 87 ASN ** q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 168 GLN s 146 GLN t 61 GLN ** t 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 213 GLN A 150 HIS ** A 305 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 131 HIS B 314 ASN ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 36 ASN C 46 GLN C 111 ASN C 278 ASN C 332 HIS ** D 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 65 GLN D 133 HIS D 193 GLN D 222 HIS D 286 GLN ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 353 ASN E 225 HIS E 263 GLN E 339 ASN F 83 ASN F 369 HIS f 102 HIS f 405 HIS f 452 ASN ** f 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6845 moved from start: 0.2934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 103069 Z= 0.248 Angle : 0.809 13.989 139414 Z= 0.420 Chirality : 0.048 0.286 15898 Planarity : 0.006 0.119 18022 Dihedral : 7.783 164.471 14291 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 18.23 Ramachandran Plot: Outliers : 0.15 % Allowed : 8.93 % Favored : 90.92 % Rotamer: Outliers : 0.21 % Allowed : 3.82 % Favored : 95.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.95 (0.07), residues: 12934 helix: -1.29 (0.06), residues: 5954 sheet: -1.27 (0.12), residues: 1797 loop : -2.96 (0.08), residues: 5183 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP U 399 HIS 0.023 0.001 HIS a 369 PHE 0.040 0.002 PHE E 195 TYR 0.042 0.002 TYR Z 261 ARG 0.018 0.001 ARG f 687 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1770 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 1747 time to evaluate : 9.038 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: G 128 ASN cc_start: 0.8499 (t0) cc_final: 0.8056 (p0) REVERT: G 138 MET cc_start: 0.9150 (ttm) cc_final: 0.8870 (ttm) REVERT: H 95 GLN cc_start: 0.8926 (mm-40) cc_final: 0.8164 (mm110) REVERT: H 148 GLN cc_start: 0.8714 (tt0) cc_final: 0.7997 (tm-30) REVERT: H 181 ASP cc_start: 0.8112 (p0) cc_final: 0.7713 (m-30) REVERT: H 189 HIS cc_start: 0.8476 (t-90) cc_final: 0.8057 (t-90) REVERT: I 25 MET cc_start: 0.9260 (mmp) cc_final: 0.9036 (mmp) REVERT: I 41 ASP cc_start: 0.7788 (m-30) cc_final: 0.7445 (t0) REVERT: I 74 CYS cc_start: 0.8335 (p) cc_final: 0.8133 (m) REVERT: I 151 ASP cc_start: 0.8127 (m-30) cc_final: 0.7872 (t0) REVERT: I 174 MET cc_start: 0.8200 (ttm) cc_final: 0.7568 (mpp) REVERT: J 56 GLU cc_start: 0.8656 (pm20) cc_final: 0.8431 (pm20) REVERT: J 71 MET cc_start: 0.8794 (tpp) cc_final: 0.8524 (tpt) REVERT: K 10 ARG cc_start: 0.5464 (mtm-85) cc_final: 0.4981 (tpp-160) REVERT: K 67 ILE cc_start: 0.9442 (mp) cc_final: 0.9069 (pt) REVERT: K 79 SER cc_start: 0.7148 (t) cc_final: 0.6531 (p) REVERT: K 107 MET cc_start: 0.5804 (ttm) cc_final: 0.5046 (ttm) REVERT: K 199 LEU cc_start: 0.8529 (pp) cc_final: 0.8054 (mm) REVERT: K 211 ASN cc_start: 0.8103 (p0) cc_final: 0.7883 (p0) REVERT: L 67 ASP cc_start: 0.8939 (t0) cc_final: 0.8707 (t70) REVERT: L 190 HIS cc_start: 0.8299 (m-70) cc_final: 0.7967 (m90) REVERT: M 24 GLU cc_start: 0.8452 (tm-30) cc_final: 0.7986 (tm-30) REVERT: M 49 VAL cc_start: 0.9094 (t) cc_final: 0.8217 (p) REVERT: M 57 LEU cc_start: 0.6926 (mt) cc_final: 0.6525 (pt) REVERT: M 184 MET cc_start: 0.8319 (mtm) cc_final: 0.7968 (mtt) REVERT: M 240 LYS cc_start: 0.8848 (mttp) cc_final: 0.8475 (mmtt) REVERT: N 39 ASP cc_start: 0.8935 (m-30) cc_final: 0.8696 (p0) REVERT: N 57 ASP cc_start: 0.9122 (t70) cc_final: 0.8908 (t0) REVERT: N 86 MET cc_start: 0.8889 (tpt) cc_final: 0.8636 (tpt) REVERT: N 125 PHE cc_start: 0.8137 (p90) cc_final: 0.7831 (p90) REVERT: N 136 TYR cc_start: 0.6884 (t80) cc_final: 0.6603 (t80) REVERT: N 152 CYS cc_start: 0.8382 (m) cc_final: 0.7093 (m) REVERT: O 22 GLU cc_start: 0.8807 (tt0) cc_final: 0.8389 (tp30) REVERT: O 82 MET cc_start: 0.8734 (mtt) cc_final: 0.8050 (mmt) REVERT: O 121 LYS cc_start: 0.8419 (ttmt) cc_final: 0.7891 (tmtt) REVERT: O 189 TYR cc_start: 0.8274 (t80) cc_final: 0.7761 (t80) REVERT: P 4 MET cc_start: 0.8439 (mmt) cc_final: 0.8218 (mmt) REVERT: P 12 MET cc_start: 0.7833 (ttm) cc_final: 0.7589 (ttm) REVERT: P 33 GLN cc_start: 0.7831 (tt0) cc_final: 0.7243 (tm-30) REVERT: P 67 LEU cc_start: 0.9313 (mm) cc_final: 0.8999 (tt) REVERT: P 88 MET cc_start: 0.8927 (ttp) cc_final: 0.8669 (mtp) REVERT: P 90 MET cc_start: 0.8763 (ttm) cc_final: 0.8474 (tpp) REVERT: P 104 TYR cc_start: 0.9046 (m-80) cc_final: 0.8715 (m-10) REVERT: P 120 PHE cc_start: 0.7644 (t80) cc_final: 0.6947 (t80) REVERT: P 146 MET cc_start: 0.8161 (mtm) cc_final: 0.7678 (ptp) REVERT: P 154 TRP cc_start: 0.8585 (t60) cc_final: 0.8331 (t-100) REVERT: P 158 MET cc_start: 0.6950 (ttt) cc_final: 0.6303 (tpp) REVERT: P 204 MET cc_start: 0.7307 (mmm) cc_final: 0.6915 (mmt) REVERT: Q 98 TYR cc_start: 0.6784 (m-10) cc_final: 0.6497 (m-10) REVERT: Q 167 LEU cc_start: 0.8156 (OUTLIER) cc_final: 0.7356 (mt) REVERT: R 32 LYS cc_start: 0.8807 (mtpt) cc_final: 0.8362 (ptpt) REVERT: R 35 ILE cc_start: 0.9483 (mt) cc_final: 0.9265 (mp) REVERT: R 45 MET cc_start: 0.7274 (ttm) cc_final: 0.6599 (ttp) REVERT: R 86 MET cc_start: 0.8850 (mtm) cc_final: 0.8569 (tpt) REVERT: R 97 MET cc_start: 0.8480 (ttt) cc_final: 0.8224 (ttp) REVERT: S 46 LEU cc_start: 0.8787 (mt) cc_final: 0.8486 (mp) REVERT: S 91 MET cc_start: 0.8640 (ttp) cc_final: 0.8193 (tpp) REVERT: S 144 MET cc_start: 0.8478 (mpp) cc_final: 0.8132 (mpp) REVERT: S 184 GLU cc_start: 0.9071 (tp30) cc_final: 0.8491 (tm-30) REVERT: T 27 LEU cc_start: 0.9159 (tp) cc_final: 0.8913 (tt) REVERT: T 43 MET cc_start: 0.8182 (tmm) cc_final: 0.7944 (tmm) REVERT: T 77 LEU cc_start: 0.8043 (mt) cc_final: 0.7269 (mt) REVERT: T 126 ASP cc_start: 0.8945 (t70) cc_final: 0.8741 (t70) REVERT: U 399 TRP cc_start: 0.5428 (m100) cc_final: 0.4336 (m100) REVERT: U 492 ASP cc_start: 0.8116 (m-30) cc_final: 0.7696 (m-30) REVERT: U 583 MET cc_start: 0.7748 (mmt) cc_final: 0.7517 (mmm) REVERT: U 588 MET cc_start: 0.8821 (mtp) cc_final: 0.8520 (mtt) REVERT: U 677 ASN cc_start: 0.7508 (t0) cc_final: 0.7296 (t0) REVERT: U 748 LEU cc_start: 0.7890 (mp) cc_final: 0.7603 (mp) REVERT: U 768 GLN cc_start: 0.8309 (mm-40) cc_final: 0.8048 (tm-30) REVERT: U 772 TRP cc_start: 0.5230 (t-100) cc_final: 0.4649 (t-100) REVERT: U 894 MET cc_start: 0.5547 (ptp) cc_final: 0.4893 (mtt) REVERT: V 181 TYR cc_start: 0.7399 (m-80) cc_final: 0.7143 (m-80) REVERT: W 125 ILE cc_start: 0.7268 (tp) cc_final: 0.7030 (pt) REVERT: W 130 MET cc_start: 0.8290 (mpp) cc_final: 0.8055 (mpp) REVERT: W 197 LYS cc_start: 0.8780 (tptt) cc_final: 0.8559 (mmtt) REVERT: W 222 LEU cc_start: 0.7253 (tp) cc_final: 0.6631 (pp) REVERT: W 436 MET cc_start: 0.9302 (tpp) cc_final: 0.9073 (tpp) REVERT: Y 159 ARG cc_start: 0.8057 (mtp180) cc_final: 0.7683 (mmp80) REVERT: Y 179 ARG cc_start: 0.6523 (mmt90) cc_final: 0.5995 (mtt180) REVERT: Y 232 GLU cc_start: 0.8953 (mp0) cc_final: 0.8730 (mt-10) REVERT: Y 321 GLU cc_start: 0.8142 (pt0) cc_final: 0.7837 (pt0) REVERT: Y 353 ILE cc_start: 0.7093 (mt) cc_final: 0.6743 (pt) REVERT: Y 389 MET cc_start: 0.4296 (ttm) cc_final: 0.3839 (mtt) REVERT: Z 61 ASP cc_start: 0.6468 (m-30) cc_final: 0.5873 (p0) REVERT: Z 78 MET cc_start: 0.8223 (mmm) cc_final: 0.7357 (mmm) REVERT: Z 88 ARG cc_start: 0.5052 (mmp-170) cc_final: 0.4683 (mpp-170) REVERT: Z 187 LEU cc_start: 0.7732 (pp) cc_final: 0.7518 (tp) REVERT: Z 247 LYS cc_start: 0.8296 (mmpt) cc_final: 0.7855 (pptt) REVERT: a 31 LYS cc_start: 0.8551 (mmtt) cc_final: 0.8304 (ttpt) REVERT: a 177 LEU cc_start: 0.7658 (mm) cc_final: 0.7457 (mm) REVERT: a 218 MET cc_start: 0.3328 (ppp) cc_final: 0.3028 (ptm) REVERT: a 278 MET cc_start: 0.7377 (tpt) cc_final: 0.6972 (mmm) REVERT: b 14 GLU cc_start: 0.8292 (mt-10) cc_final: 0.8074 (mp0) REVERT: b 70 ARG cc_start: 0.8266 (ttm110) cc_final: 0.7921 (ptt-90) REVERT: c 99 LEU cc_start: 0.8988 (mt) cc_final: 0.8545 (mt) REVERT: c 200 TYR cc_start: 0.6138 (m-80) cc_final: 0.5764 (m-80) REVERT: c 216 MET cc_start: 0.6197 (ppp) cc_final: 0.5843 (tmm) REVERT: c 286 GLU cc_start: 0.8485 (mp0) cc_final: 0.8263 (pt0) REVERT: d 72 GLU cc_start: 0.9321 (tp30) cc_final: 0.8968 (pp20) REVERT: d 75 MET cc_start: 0.6529 (mmp) cc_final: 0.6094 (mmp) REVERT: d 95 MET cc_start: 0.6847 (ttp) cc_final: 0.6429 (mtt) REVERT: d 118 GLU cc_start: 0.7122 (tm-30) cc_final: 0.6813 (tp30) REVERT: e 48 VAL cc_start: 0.6500 (t) cc_final: 0.6199 (t) REVERT: e 52 PHE cc_start: 0.4090 (m-10) cc_final: 0.3726 (m-10) REVERT: g 15 ILE cc_start: 0.7900 (pt) cc_final: 0.7591 (pt) REVERT: g 21 ARG cc_start: 0.7574 (mtt-85) cc_final: 0.6909 (tpp-160) REVERT: g 49 VAL cc_start: 0.8392 (t) cc_final: 0.8153 (p) REVERT: g 113 MET cc_start: 0.7302 (mmm) cc_final: 0.6944 (mmm) REVERT: g 131 MET cc_start: 0.8204 (mtp) cc_final: 0.7868 (mtp) REVERT: g 138 MET cc_start: 0.8848 (ttm) cc_final: 0.8620 (ttm) REVERT: h 70 LYS cc_start: 0.8325 (pptt) cc_final: 0.7967 (ptmm) REVERT: i 98 LEU cc_start: 0.8550 (tp) cc_final: 0.8021 (mt) REVERT: i 103 GLU cc_start: 0.8880 (tt0) cc_final: 0.8312 (tm-30) REVERT: i 187 LYS cc_start: 0.8643 (mtmm) cc_final: 0.8391 (pptt) REVERT: j 70 CYS cc_start: 0.8313 (m) cc_final: 0.8069 (m) REVERT: j 73 PHE cc_start: 0.8164 (p90) cc_final: 0.7517 (p90) REVERT: j 179 GLU cc_start: 0.8504 (tp30) cc_final: 0.8045 (tm-30) REVERT: j 211 MET cc_start: 0.7233 (ttt) cc_final: 0.6675 (mmm) REVERT: k 26 TYR cc_start: 0.7788 (m-10) cc_final: 0.7526 (m-10) REVERT: k 107 MET cc_start: 0.8324 (tpt) cc_final: 0.8048 (tpt) REVERT: l 92 CYS cc_start: 0.8536 (m) cc_final: 0.8311 (m) REVERT: l 119 PRO cc_start: 0.8650 (Cg_exo) cc_final: 0.8368 (Cg_endo) REVERT: l 139 ASP cc_start: 0.8498 (m-30) cc_final: 0.8034 (t0) REVERT: l 172 LEU cc_start: 0.8760 (mt) cc_final: 0.8512 (mt) REVERT: m 24 GLU cc_start: 0.9305 (mm-30) cc_final: 0.8702 (tm-30) REVERT: m 198 TYR cc_start: 0.7064 (t80) cc_final: 0.6775 (t80) REVERT: m 218 GLU cc_start: 0.8595 (tm-30) cc_final: 0.8198 (tp30) REVERT: m 237 LYS cc_start: 0.8583 (mmmt) cc_final: 0.8201 (pptt) REVERT: n 4 MET cc_start: 0.8950 (ttt) cc_final: 0.8522 (tpp) REVERT: n 32 ASP cc_start: 0.7586 (m-30) cc_final: 0.6930 (p0) REVERT: n 85 GLU cc_start: 0.9314 (mm-30) cc_final: 0.8806 (tm-30) REVERT: n 95 MET cc_start: 0.7121 (ttt) cc_final: 0.6856 (tpp) REVERT: n 167 ASP cc_start: 0.8456 (t70) cc_final: 0.8195 (t0) REVERT: o 86 MET cc_start: 0.9074 (ttt) cc_final: 0.8747 (tmm) REVERT: o 100 LEU cc_start: 0.9343 (tp) cc_final: 0.9059 (tt) REVERT: p 45 MET cc_start: 0.8024 (mmm) cc_final: 0.7593 (mtt) REVERT: p 66 ARG cc_start: 0.8842 (mmm-85) cc_final: 0.8418 (mmm160) REVERT: p 88 MET cc_start: 0.8621 (ttt) cc_final: 0.8266 (ttp) REVERT: p 90 MET cc_start: 0.8944 (tpp) cc_final: 0.8430 (tpt) REVERT: p 95 LEU cc_start: 0.8955 (mm) cc_final: 0.8698 (mt) REVERT: p 158 MET cc_start: 0.6835 (ttt) cc_final: 0.6502 (ttp) REVERT: q 28 MET cc_start: 0.8607 (mtm) cc_final: 0.8399 (mtp) REVERT: q 58 GLU cc_start: 0.8283 (mt-10) cc_final: 0.7974 (mt-10) REVERT: q 82 ASN cc_start: 0.9086 (t0) cc_final: 0.8844 (t0) REVERT: q 118 MET cc_start: 0.9189 (mtp) cc_final: 0.8770 (mtt) REVERT: q 166 GLU cc_start: 0.6906 (mm-30) cc_final: 0.6582 (tm-30) REVERT: r 65 ILE cc_start: 0.9546 (mm) cc_final: 0.9218 (mm) REVERT: r 67 GLU cc_start: 0.9322 (tt0) cc_final: 0.8854 (tt0) REVERT: r 97 MET cc_start: 0.6518 (tmm) cc_final: 0.5443 (tmm) REVERT: r 112 TYR cc_start: 0.8060 (m-80) cc_final: 0.7852 (m-10) REVERT: s 39 ASP cc_start: 0.8449 (t0) cc_final: 0.7852 (p0) REVERT: s 51 VAL cc_start: 0.9151 (t) cc_final: 0.8933 (p) REVERT: s 69 GLU cc_start: 0.9222 (mt-10) cc_final: 0.8947 (pt0) REVERT: s 144 MET cc_start: 0.8979 (mtt) cc_final: 0.8698 (mmm) REVERT: s 146 GLN cc_start: 0.8410 (mm-40) cc_final: 0.7814 (mt0) REVERT: s 162 GLU cc_start: 0.8204 (pm20) cc_final: 0.7912 (pm20) REVERT: t 7 THR cc_start: 0.8532 (p) cc_final: 0.7970 (m) REVERT: t 26 MET cc_start: 0.8635 (mtp) cc_final: 0.8293 (ttm) REVERT: t 59 ASP cc_start: 0.8789 (m-30) cc_final: 0.8573 (m-30) REVERT: t 208 ASN cc_start: 0.8363 (t0) cc_final: 0.7511 (p0) REVERT: t 211 ILE cc_start: 0.8905 (pt) cc_final: 0.8367 (mp) REVERT: X 201 TYR cc_start: 0.5230 (t80) cc_final: 0.4646 (t80) REVERT: X 309 TYR cc_start: 0.7050 (m-10) cc_final: 0.6116 (p90) REVERT: X 313 LEU cc_start: 0.7889 (tt) cc_final: 0.7647 (tt) REVERT: X 398 GLU cc_start: 0.5958 (tt0) cc_final: 0.5742 (tt0) REVERT: A 252 GLU cc_start: 0.8264 (tp30) cc_final: 0.7844 (tp30) REVERT: A 332 MET cc_start: 0.6272 (mmt) cc_final: 0.5919 (mmm) REVERT: A 355 PHE cc_start: 0.7904 (m-10) cc_final: 0.7462 (m-80) REVERT: B 100 ASP cc_start: 0.7300 (m-30) cc_final: 0.7033 (t0) REVERT: B 130 GLU cc_start: 0.7817 (mp0) cc_final: 0.7509 (mp0) REVERT: B 142 ASP cc_start: 0.8213 (m-30) cc_final: 0.8011 (m-30) REVERT: B 174 MET cc_start: 0.6047 (mtm) cc_final: 0.5165 (ttt) REVERT: B 248 LEU cc_start: 0.8825 (mt) cc_final: 0.8314 (mt) REVERT: B 350 LYS cc_start: 0.6775 (mppt) cc_final: 0.6035 (ttmt) REVERT: B 381 ASP cc_start: 0.8535 (m-30) cc_final: 0.7869 (t0) REVERT: B 385 MET cc_start: 0.7311 (mtp) cc_final: 0.6922 (mtp) REVERT: B 405 MET cc_start: 0.8022 (mmm) cc_final: 0.7608 (mtt) REVERT: C 50 ASN cc_start: 0.8305 (t0) cc_final: 0.8063 (t0) REVERT: C 63 LEU cc_start: 0.7991 (mt) cc_final: 0.7522 (pt) REVERT: C 187 LEU cc_start: 0.8357 (tp) cc_final: 0.7994 (mm) REVERT: C 247 PHE cc_start: 0.8449 (t80) cc_final: 0.8224 (t80) REVERT: C 273 MET cc_start: 0.9342 (ttp) cc_final: 0.8873 (tpt) REVERT: C 293 MET cc_start: 0.7767 (ttt) cc_final: 0.7233 (ttp) REVERT: C 313 ARG cc_start: 0.7413 (mmm160) cc_final: 0.7080 (mtt180) REVERT: D 163 MET cc_start: 0.8108 (mpp) cc_final: 0.7498 (ptt) REVERT: D 272 THR cc_start: 0.7858 (p) cc_final: 0.7640 (p) REVERT: D 291 GLU cc_start: 0.7127 (tp30) cc_final: 0.6677 (tp30) REVERT: D 296 MET cc_start: 0.8448 (tpt) cc_final: 0.7924 (tpp) REVERT: D 322 LEU cc_start: 0.8358 (tt) cc_final: 0.8153 (pp) REVERT: D 339 ARG cc_start: 0.7877 (mtm110) cc_final: 0.7528 (mmt180) REVERT: D 412 GLN cc_start: 0.7726 (tp-100) cc_final: 0.7030 (mp10) REVERT: E 198 VAL cc_start: 0.8495 (t) cc_final: 0.8115 (t) REVERT: E 217 GLU cc_start: 0.8022 (tp30) cc_final: 0.7752 (tp30) REVERT: F 132 TYR cc_start: 0.8393 (m-80) cc_final: 0.8186 (m-80) REVERT: F 141 ASP cc_start: 0.8238 (t0) cc_final: 0.7855 (t70) REVERT: F 192 ASP cc_start: 0.8832 (m-30) cc_final: 0.8610 (t0) REVERT: F 198 LEU cc_start: 0.8356 (tp) cc_final: 0.8033 (pp) REVERT: F 225 MET cc_start: 0.8109 (mmp) cc_final: 0.7361 (mmm) REVERT: F 336 ASP cc_start: 0.7686 (m-30) cc_final: 0.7244 (t0) REVERT: f 275 MET cc_start: 0.6053 (mtt) cc_final: 0.5379 (ttp) REVERT: f 327 ASN cc_start: 0.4085 (p0) cc_final: 0.3718 (p0) REVERT: f 344 VAL cc_start: 0.5803 (t) cc_final: 0.5339 (t) REVERT: f 512 MET cc_start: -0.0100 (tpt) cc_final: -0.1382 (mpp) REVERT: f 595 VAL cc_start: 0.6692 (t) cc_final: 0.6365 (p) REVERT: f 636 ASP cc_start: 0.5102 (p0) cc_final: 0.4594 (t0) REVERT: f 694 LEU cc_start: 0.7377 (tt) cc_final: 0.6794 (tt) REVERT: f 786 GLN cc_start: 0.5813 (mt0) cc_final: 0.5329 (pm20) REVERT: f 788 MET cc_start: 0.5196 (pmm) cc_final: 0.2792 (mtp) outliers start: 23 outliers final: 6 residues processed: 1765 average time/residue: 0.9166 time to fit residues: 2771.3284 Evaluate side-chains 1125 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1118 time to evaluate : 8.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 650 optimal weight: 20.0000 chunk 363 optimal weight: 50.0000 chunk 973 optimal weight: 6.9990 chunk 796 optimal weight: 5.9990 chunk 322 optimal weight: 3.9990 chunk 1171 optimal weight: 0.7980 chunk 1265 optimal weight: 50.0000 chunk 1043 optimal weight: 5.9990 chunk 1161 optimal weight: 0.6980 chunk 399 optimal weight: 10.0000 chunk 940 optimal weight: 10.0000 overall best weight: 3.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 109 GLN H 166 ASN ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 175 ASN L 69 HIS L 152 ASN N 77 HIS N 110 GLN ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 HIS S 108 ASN S 152 GLN U 227 GLN ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 475 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 503 GLN ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 215 GLN ** W 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 453 HIS Y 178 ASN Y 306 GLN Z 174 HIS Z 256 GLN a 62 ASN a 193 GLN c 199 HIS ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 21 GLN ** h 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 155 ASN ** i 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 99 HIS ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 110 HIS n 7 GLN ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 18 ASN ** p 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 65 GLN ** r 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 61 GLN ** t 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 162 GLN ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 293 ASN ** A 358 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 314 ASN ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 304 ASN D 412 GLN D 414 HIS E 225 HIS ** E 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 258 GLN f 180 GLN f 224 ASN ** f 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6863 moved from start: 0.3551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 103069 Z= 0.219 Angle : 0.739 13.805 139414 Z= 0.383 Chirality : 0.046 0.510 15898 Planarity : 0.005 0.128 18022 Dihedral : 7.388 161.674 14291 Min Nonbonded Distance : 1.977 Molprobity Statistics. All-atom Clashscore : 18.39 Ramachandran Plot: Outliers : 0.14 % Allowed : 9.00 % Favored : 90.86 % Rotamer: Outliers : 0.10 % Allowed : 4.01 % Favored : 95.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.38 (0.07), residues: 12934 helix: -0.73 (0.06), residues: 5983 sheet: -0.99 (0.12), residues: 1758 loop : -2.78 (0.08), residues: 5193 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP U 399 HIS 0.013 0.001 HIS i 240 PHE 0.032 0.002 PHE f 304 TYR 0.038 0.002 TYR j 176 ARG 0.012 0.001 ARG o 143 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1556 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1545 time to evaluate : 8.935 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: G 27 TYR cc_start: 0.8736 (m-80) cc_final: 0.8408 (m-80) REVERT: G 128 ASN cc_start: 0.8506 (t0) cc_final: 0.7937 (p0) REVERT: G 131 MET cc_start: 0.7000 (ttt) cc_final: 0.6030 (ppp) REVERT: H 95 GLN cc_start: 0.8912 (mm-40) cc_final: 0.8072 (mm110) REVERT: H 181 ASP cc_start: 0.8246 (p0) cc_final: 0.7661 (m-30) REVERT: H 189 HIS cc_start: 0.8462 (t-90) cc_final: 0.8019 (t-90) REVERT: I 25 MET cc_start: 0.9205 (mmp) cc_final: 0.8870 (mmp) REVERT: I 41 ASP cc_start: 0.7814 (m-30) cc_final: 0.7459 (t0) REVERT: I 74 CYS cc_start: 0.8144 (p) cc_final: 0.7883 (m) REVERT: I 151 ASP cc_start: 0.8169 (m-30) cc_final: 0.7945 (t0) REVERT: J 56 GLU cc_start: 0.8705 (pm20) cc_final: 0.8461 (pm20) REVERT: K 10 ARG cc_start: 0.5505 (mtm-85) cc_final: 0.4655 (tpp-160) REVERT: K 67 ILE cc_start: 0.9252 (mp) cc_final: 0.9042 (pt) REVERT: K 79 SER cc_start: 0.7153 (t) cc_final: 0.6831 (p) REVERT: K 199 LEU cc_start: 0.8427 (pp) cc_final: 0.7878 (mm) REVERT: L 67 ASP cc_start: 0.8909 (t0) cc_final: 0.8583 (t70) REVERT: M 24 GLU cc_start: 0.8482 (tm-30) cc_final: 0.7995 (tm-30) REVERT: M 50 GLU cc_start: 0.8461 (tt0) cc_final: 0.8244 (pt0) REVERT: M 218 GLU cc_start: 0.8627 (pp20) cc_final: 0.8318 (pm20) REVERT: M 240 LYS cc_start: 0.8844 (mttp) cc_final: 0.8452 (mmtt) REVERT: N 28 ASN cc_start: 0.8015 (t0) cc_final: 0.7644 (t0) REVERT: N 39 ASP cc_start: 0.8922 (m-30) cc_final: 0.8663 (p0) REVERT: N 57 ASP cc_start: 0.9151 (t70) cc_final: 0.8816 (t0) REVERT: N 86 MET cc_start: 0.8846 (tpt) cc_final: 0.8625 (tpt) REVERT: N 125 PHE cc_start: 0.8080 (p90) cc_final: 0.7801 (p90) REVERT: N 136 TYR cc_start: 0.6494 (t80) cc_final: 0.6153 (t80) REVERT: N 152 CYS cc_start: 0.8098 (m) cc_final: 0.7700 (m) REVERT: O 22 GLU cc_start: 0.8869 (tt0) cc_final: 0.8467 (tp30) REVERT: O 189 TYR cc_start: 0.8283 (t80) cc_final: 0.7786 (t80) REVERT: P 4 MET cc_start: 0.8494 (mmt) cc_final: 0.8252 (mmt) REVERT: P 33 GLN cc_start: 0.7964 (tt0) cc_final: 0.7309 (tm-30) REVERT: P 88 MET cc_start: 0.8882 (ttp) cc_final: 0.8549 (ttp) REVERT: P 90 MET cc_start: 0.8797 (ttm) cc_final: 0.8474 (tpp) REVERT: P 104 TYR cc_start: 0.9131 (m-80) cc_final: 0.8792 (m-10) REVERT: P 120 PHE cc_start: 0.7668 (t80) cc_final: 0.6865 (t80) REVERT: P 146 MET cc_start: 0.8087 (mtm) cc_final: 0.7606 (ptp) REVERT: P 204 MET cc_start: 0.7313 (mmm) cc_final: 0.6770 (mmt) REVERT: Q 167 LEU cc_start: 0.8284 (OUTLIER) cc_final: 0.7405 (mt) REVERT: R 32 LYS cc_start: 0.8837 (mtpt) cc_final: 0.8416 (ptpt) REVERT: R 45 MET cc_start: 0.7174 (ttm) cc_final: 0.6627 (ttm) REVERT: R 86 MET cc_start: 0.8851 (mtm) cc_final: 0.8574 (tpt) REVERT: R 97 MET cc_start: 0.8477 (ttt) cc_final: 0.8240 (ttp) REVERT: S 46 LEU cc_start: 0.8759 (mt) cc_final: 0.8473 (mp) REVERT: S 91 MET cc_start: 0.8626 (ttp) cc_final: 0.8174 (tpp) REVERT: S 144 MET cc_start: 0.8533 (mpp) cc_final: 0.8030 (mpp) REVERT: T 27 LEU cc_start: 0.9161 (tp) cc_final: 0.8888 (tp) REVERT: T 73 ASP cc_start: 0.9073 (t0) cc_final: 0.8685 (t0) REVERT: T 103 MET cc_start: 0.8536 (mmm) cc_final: 0.8292 (mmm) REVERT: U 75 GLU cc_start: 0.7592 (mp0) cc_final: 0.7123 (pm20) REVERT: U 588 MET cc_start: 0.8753 (mtp) cc_final: 0.8534 (mtt) REVERT: U 677 ASN cc_start: 0.7539 (t0) cc_final: 0.7307 (t0) REVERT: U 748 LEU cc_start: 0.7956 (mp) cc_final: 0.7685 (mp) REVERT: U 772 TRP cc_start: 0.5443 (t-100) cc_final: 0.5032 (t-100) REVERT: U 778 PHE cc_start: 0.7569 (m-10) cc_final: 0.7280 (m-10) REVERT: U 894 MET cc_start: 0.5559 (ptp) cc_final: 0.4915 (mtt) REVERT: V 181 TYR cc_start: 0.7319 (m-80) cc_final: 0.7059 (m-80) REVERT: V 400 HIS cc_start: 0.8084 (t70) cc_final: 0.7725 (t70) REVERT: W 125 ILE cc_start: 0.7337 (tp) cc_final: 0.7076 (pt) REVERT: W 130 MET cc_start: 0.8205 (mpp) cc_final: 0.7853 (mpp) REVERT: W 222 LEU cc_start: 0.7466 (tp) cc_final: 0.6690 (pp) REVERT: W 370 TYR cc_start: 0.7446 (m-10) cc_final: 0.6932 (m-80) REVERT: W 436 MET cc_start: 0.9300 (tpp) cc_final: 0.9096 (tpp) REVERT: W 438 LEU cc_start: 0.8930 (mt) cc_final: 0.8466 (pp) REVERT: Y 159 ARG cc_start: 0.8069 (mtp180) cc_final: 0.7731 (mmp-170) REVERT: Y 179 ARG cc_start: 0.6651 (mmt90) cc_final: 0.5975 (mtt180) REVERT: Y 199 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8815 (mt-10) REVERT: Y 232 GLU cc_start: 0.8952 (mp0) cc_final: 0.8707 (mt-10) REVERT: Y 299 MET cc_start: 0.8053 (mmt) cc_final: 0.7663 (tpp) REVERT: Y 353 ILE cc_start: 0.7100 (mt) cc_final: 0.6756 (pt) REVERT: Y 389 MET cc_start: 0.4398 (ttm) cc_final: 0.3869 (mtm) REVERT: Z 61 ASP cc_start: 0.6581 (m-30) cc_final: 0.5984 (p0) REVERT: Z 78 MET cc_start: 0.8078 (mmm) cc_final: 0.7217 (mmm) REVERT: Z 88 ARG cc_start: 0.5142 (mmp-170) cc_final: 0.4728 (mpp-170) REVERT: Z 247 LYS cc_start: 0.8271 (mmpt) cc_final: 0.7802 (pptt) REVERT: a 31 LYS cc_start: 0.8558 (mmtt) cc_final: 0.8348 (mtpt) REVERT: a 278 MET cc_start: 0.7271 (tpt) cc_final: 0.6777 (tpt) REVERT: a 365 MET cc_start: 0.6114 (mmm) cc_final: 0.5846 (mmm) REVERT: b 14 GLU cc_start: 0.8315 (mt-10) cc_final: 0.8097 (mp0) REVERT: b 70 ARG cc_start: 0.8237 (ttm110) cc_final: 0.7913 (ptt90) REVERT: b 107 MET cc_start: 0.4214 (mtm) cc_final: 0.4013 (mtt) REVERT: c 200 TYR cc_start: 0.6060 (m-80) cc_final: 0.5686 (m-80) REVERT: c 260 GLU cc_start: 0.8983 (mt-10) cc_final: 0.8480 (mm-30) REVERT: d 1 MET cc_start: 0.4981 (mmm) cc_final: 0.4757 (mmm) REVERT: d 71 PHE cc_start: 0.8032 (t80) cc_final: 0.7798 (t80) REVERT: d 95 MET cc_start: 0.6851 (ttp) cc_final: 0.6525 (mmt) REVERT: d 144 MET cc_start: 0.4622 (tpp) cc_final: 0.4157 (tpp) REVERT: e 48 VAL cc_start: 0.6401 (t) cc_final: 0.6134 (t) REVERT: e 52 PHE cc_start: 0.3896 (m-10) cc_final: 0.3639 (m-80) REVERT: g 21 ARG cc_start: 0.7474 (mtt-85) cc_final: 0.6900 (tpp-160) REVERT: g 49 VAL cc_start: 0.8508 (t) cc_final: 0.8295 (p) REVERT: g 131 MET cc_start: 0.8248 (mtp) cc_final: 0.7943 (mtp) REVERT: g 137 CYS cc_start: 0.8045 (t) cc_final: 0.7251 (m) REVERT: h 8 PHE cc_start: 0.7181 (p90) cc_final: 0.6823 (p90) REVERT: h 70 LYS cc_start: 0.8382 (pptt) cc_final: 0.8080 (ptmm) REVERT: i 98 LEU cc_start: 0.8531 (tp) cc_final: 0.8007 (mt) REVERT: i 103 GLU cc_start: 0.9002 (tt0) cc_final: 0.8381 (tm-30) REVERT: i 187 LYS cc_start: 0.8652 (mtmm) cc_final: 0.8402 (pptt) REVERT: j 60 ARG cc_start: 0.7163 (mtt180) cc_final: 0.6824 (mpt-90) REVERT: j 73 PHE cc_start: 0.8414 (p90) cc_final: 0.7765 (p90) REVERT: j 173 GLU cc_start: 0.7521 (pt0) cc_final: 0.7304 (pt0) REVERT: j 179 GLU cc_start: 0.8469 (tp30) cc_final: 0.8039 (tm-30) REVERT: j 211 MET cc_start: 0.7309 (ttt) cc_final: 0.6590 (mmm) REVERT: k 26 TYR cc_start: 0.8220 (m-10) cc_final: 0.8012 (m-10) REVERT: k 78 MET cc_start: 0.7735 (ppp) cc_final: 0.7261 (ppp) REVERT: k 107 MET cc_start: 0.8281 (tpt) cc_final: 0.8048 (tpt) REVERT: k 156 MET cc_start: 0.7921 (ttp) cc_final: 0.7709 (tmm) REVERT: l 30 LYS cc_start: 0.9053 (mmtt) cc_final: 0.8763 (mmmm) REVERT: l 74 ILE cc_start: 0.9148 (pt) cc_final: 0.8921 (mp) REVERT: l 119 PRO cc_start: 0.8741 (Cg_exo) cc_final: 0.8493 (Cg_endo) REVERT: l 139 ASP cc_start: 0.8166 (m-30) cc_final: 0.7904 (t0) REVERT: l 204 ASP cc_start: 0.6998 (t70) cc_final: 0.6797 (p0) REVERT: m 24 GLU cc_start: 0.9328 (mm-30) cc_final: 0.9097 (mt-10) REVERT: m 68 ASN cc_start: 0.7897 (p0) cc_final: 0.7523 (t0) REVERT: m 198 TYR cc_start: 0.7091 (t80) cc_final: 0.6825 (t80) REVERT: m 218 GLU cc_start: 0.8585 (tm-30) cc_final: 0.8195 (tp30) REVERT: m 237 LYS cc_start: 0.8580 (mmmt) cc_final: 0.8196 (pptt) REVERT: n 32 ASP cc_start: 0.7501 (m-30) cc_final: 0.6848 (p0) REVERT: n 57 ASP cc_start: 0.9481 (m-30) cc_final: 0.9279 (m-30) REVERT: n 95 MET cc_start: 0.7093 (ttt) cc_final: 0.6837 (tpp) REVERT: o 86 MET cc_start: 0.9082 (ttt) cc_final: 0.8782 (tmm) REVERT: o 100 LEU cc_start: 0.9327 (tp) cc_final: 0.9030 (tt) REVERT: p 45 MET cc_start: 0.7965 (mmm) cc_final: 0.7499 (mtt) REVERT: p 66 ARG cc_start: 0.8844 (mmm-85) cc_final: 0.8421 (mmm160) REVERT: p 88 MET cc_start: 0.8645 (ttt) cc_final: 0.8379 (ttp) REVERT: p 90 MET cc_start: 0.8950 (tpp) cc_final: 0.8451 (tpt) REVERT: p 95 LEU cc_start: 0.8953 (mm) cc_final: 0.8630 (mp) REVERT: q 23 SER cc_start: 0.8608 (p) cc_final: 0.8407 (p) REVERT: q 28 MET cc_start: 0.8658 (mtm) cc_final: 0.8450 (mtt) REVERT: q 82 ASN cc_start: 0.9133 (t0) cc_final: 0.8916 (t0) REVERT: r 65 ILE cc_start: 0.9530 (mm) cc_final: 0.9187 (mm) REVERT: r 67 GLU cc_start: 0.9320 (tt0) cc_final: 0.8860 (tp30) REVERT: r 97 MET cc_start: 0.6864 (tmm) cc_final: 0.5591 (tmm) REVERT: r 112 TYR cc_start: 0.8224 (m-80) cc_final: 0.7760 (m-10) REVERT: s 39 ASP cc_start: 0.8463 (t0) cc_final: 0.7873 (p0) REVERT: s 69 GLU cc_start: 0.9209 (mt-10) cc_final: 0.8941 (pt0) REVERT: s 92 LEU cc_start: 0.9024 (tp) cc_final: 0.8757 (tt) REVERT: s 144 MET cc_start: 0.8979 (mtt) cc_final: 0.8698 (mmm) REVERT: s 162 GLU cc_start: 0.8240 (pm20) cc_final: 0.7983 (pm20) REVERT: t 26 MET cc_start: 0.8705 (mtp) cc_final: 0.8119 (ttm) REVERT: t 43 MET cc_start: 0.8909 (ttp) cc_final: 0.8178 (tmm) REVERT: t 51 LEU cc_start: 0.9223 (tp) cc_final: 0.9013 (mm) REVERT: t 59 ASP cc_start: 0.8957 (m-30) cc_final: 0.8694 (m-30) REVERT: t 103 MET cc_start: 0.9161 (mmm) cc_final: 0.8634 (tmm) REVERT: t 126 ASP cc_start: 0.8526 (t0) cc_final: 0.7595 (t0) REVERT: t 208 ASN cc_start: 0.8444 (t0) cc_final: 0.7476 (p0) REVERT: X 201 TYR cc_start: 0.5303 (t80) cc_final: 0.4654 (t80) REVERT: X 309 TYR cc_start: 0.7361 (m-10) cc_final: 0.6058 (p90) REVERT: X 398 GLU cc_start: 0.5908 (tt0) cc_final: 0.5684 (tt0) REVERT: A 164 MET cc_start: 0.7876 (mmt) cc_final: 0.7261 (mmt) REVERT: A 252 GLU cc_start: 0.8232 (tp30) cc_final: 0.7831 (tp30) REVERT: A 266 THR cc_start: 0.7925 (p) cc_final: 0.7517 (m) REVERT: A 276 GLU cc_start: 0.7596 (mp0) cc_final: 0.7196 (mp0) REVERT: A 301 GLU cc_start: 0.8332 (tp30) cc_final: 0.8005 (tp30) REVERT: A 355 PHE cc_start: 0.7889 (m-10) cc_final: 0.7463 (m-80) REVERT: B 100 ASP cc_start: 0.7278 (m-30) cc_final: 0.7023 (t0) REVERT: B 130 GLU cc_start: 0.7832 (mp0) cc_final: 0.7482 (mp0) REVERT: B 142 ASP cc_start: 0.8310 (m-30) cc_final: 0.7981 (m-30) REVERT: B 174 MET cc_start: 0.6399 (mtm) cc_final: 0.5332 (ttt) REVERT: B 248 LEU cc_start: 0.8749 (mt) cc_final: 0.8503 (mt) REVERT: B 281 ILE cc_start: 0.9078 (mm) cc_final: 0.8570 (tt) REVERT: B 329 MET cc_start: 0.7792 (mpp) cc_final: 0.7414 (mpp) REVERT: B 350 LYS cc_start: 0.6668 (mppt) cc_final: 0.5849 (ttpt) REVERT: B 372 MET cc_start: 0.7062 (ttm) cc_final: 0.6491 (ttm) REVERT: B 381 ASP cc_start: 0.8557 (m-30) cc_final: 0.7903 (t0) REVERT: B 385 MET cc_start: 0.7344 (mtp) cc_final: 0.7098 (mtp) REVERT: B 405 MET cc_start: 0.7869 (mmm) cc_final: 0.7409 (mtt) REVERT: C 135 VAL cc_start: 0.8012 (t) cc_final: 0.7737 (t) REVERT: C 187 LEU cc_start: 0.8403 (tp) cc_final: 0.7864 (mm) REVERT: C 247 PHE cc_start: 0.8481 (t80) cc_final: 0.8278 (t80) REVERT: C 248 MET cc_start: 0.7774 (mtp) cc_final: 0.7147 (mtp) REVERT: C 273 MET cc_start: 0.9315 (ttp) cc_final: 0.8888 (tpt) REVERT: C 313 ARG cc_start: 0.7418 (mmm160) cc_final: 0.7097 (mtt180) REVERT: D 163 MET cc_start: 0.8087 (mpp) cc_final: 0.7465 (ptt) REVERT: D 256 GLU cc_start: 0.7887 (pp20) cc_final: 0.7631 (pp20) REVERT: D 272 THR cc_start: 0.7879 (p) cc_final: 0.7635 (p) REVERT: D 296 MET cc_start: 0.8423 (tpt) cc_final: 0.8079 (tpp) REVERT: D 322 LEU cc_start: 0.8275 (tt) cc_final: 0.8032 (pp) REVERT: D 339 ARG cc_start: 0.7910 (mtm110) cc_final: 0.7534 (mmt180) REVERT: D 412 GLN cc_start: 0.7814 (tp40) cc_final: 0.7137 (mp10) REVERT: E 138 LEU cc_start: 0.7870 (pt) cc_final: 0.7622 (mt) REVERT: E 218 MET cc_start: 0.8518 (tpt) cc_final: 0.8281 (tpt) REVERT: F 141 ASP cc_start: 0.8292 (t0) cc_final: 0.8031 (t70) REVERT: F 192 ASP cc_start: 0.8867 (m-30) cc_final: 0.8619 (t0) REVERT: F 198 LEU cc_start: 0.8359 (tp) cc_final: 0.8013 (pp) REVERT: F 336 ASP cc_start: 0.7698 (m-30) cc_final: 0.7331 (t0) REVERT: f 512 MET cc_start: -0.0301 (tpt) cc_final: -0.1493 (mpp) REVERT: f 627 GLU cc_start: 0.4495 (tm-30) cc_final: 0.3834 (pt0) REVERT: f 636 ASP cc_start: 0.5089 (p0) cc_final: 0.4422 (t0) REVERT: f 694 LEU cc_start: 0.7376 (tt) cc_final: 0.6304 (tt) REVERT: f 788 MET cc_start: 0.5270 (pmm) cc_final: 0.3195 (mtt) outliers start: 11 outliers final: 5 residues processed: 1555 average time/residue: 0.8901 time to fit residues: 2389.6794 Evaluate side-chains 1071 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1065 time to evaluate : 8.858 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 1157 optimal weight: 30.0000 chunk 880 optimal weight: 20.0000 chunk 608 optimal weight: 30.0000 chunk 129 optimal weight: 0.7980 chunk 559 optimal weight: 0.2980 chunk 786 optimal weight: 10.0000 chunk 1175 optimal weight: 3.9990 chunk 1244 optimal weight: 6.9990 chunk 614 optimal weight: 10.0000 chunk 1114 optimal weight: 4.9990 chunk 335 optimal weight: 4.9990 overall best weight: 3.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 150 GLN I 20 GLN ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 GLN L 190 HIS ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 HIS ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 453 HIS ** U 475 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 503 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 215 GLN W 235 GLN ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 178 ASN Z 174 HIS a 193 GLN a 370 GLN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 92 GLN c 199 HIS ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 146 GLN ** i 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 240 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 77 HIS o 85 GLN o 153 ASN p 31 GLN p 93 ASN ** r 178 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 218 HIS ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 314 ASN ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 50 ASN C 270 GLN D 65 GLN D 193 GLN ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6868 moved from start: 0.3978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 103069 Z= 0.205 Angle : 0.721 15.945 139414 Z= 0.370 Chirality : 0.046 0.267 15898 Planarity : 0.005 0.130 18022 Dihedral : 7.090 158.972 14291 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 17.94 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.87 % Favored : 91.01 % Rotamer: Outliers : 0.05 % Allowed : 3.82 % Favored : 96.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.11 % 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: -1.98 (0.07), residues: 12934 helix: -0.35 (0.07), residues: 6001 sheet: -0.83 (0.12), residues: 1765 loop : -2.63 (0.08), residues: 5168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP f 420 HIS 0.015 0.001 HIS f 301 PHE 0.034 0.002 PHE f 304 TYR 0.034 0.002 TYR n 90 ARG 0.017 0.001 ARG A 239 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1490 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1485 time to evaluate : 8.965 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: G 83 MET cc_start: 0.7950 (mpp) cc_final: 0.7362 (mpp) REVERT: G 101 TRP cc_start: 0.8465 (t-100) cc_final: 0.8051 (t-100) REVERT: G 128 ASN cc_start: 0.8534 (t0) cc_final: 0.8134 (p0) REVERT: H 189 HIS cc_start: 0.8432 (t-90) cc_final: 0.7935 (t-90) REVERT: I 25 MET cc_start: 0.9176 (mmp) cc_final: 0.8878 (mmp) REVERT: I 26 GLU cc_start: 0.9316 (mm-30) cc_final: 0.8903 (pt0) REVERT: I 41 ASP cc_start: 0.7823 (m-30) cc_final: 0.7413 (t0) REVERT: I 74 CYS cc_start: 0.8160 (p) cc_final: 0.7870 (m) REVERT: I 151 ASP cc_start: 0.8144 (m-30) cc_final: 0.7929 (t0) REVERT: J 38 ARG cc_start: 0.8355 (mmm-85) cc_final: 0.7471 (ptt90) REVERT: J 56 GLU cc_start: 0.8705 (pm20) cc_final: 0.8471 (pm20) REVERT: J 133 ILE cc_start: 0.9336 (mm) cc_final: 0.8904 (tt) REVERT: K 10 ARG cc_start: 0.6388 (mtt-85) cc_final: 0.5853 (tpp-160) REVERT: K 29 GLU cc_start: 0.8985 (tp30) cc_final: 0.8487 (mt-10) REVERT: K 67 ILE cc_start: 0.9260 (mp) cc_final: 0.9032 (pt) REVERT: K 79 SER cc_start: 0.7369 (t) cc_final: 0.6505 (p) REVERT: L 67 ASP cc_start: 0.8914 (t0) cc_final: 0.8571 (t70) REVERT: L 189 LYS cc_start: 0.8764 (mptt) cc_final: 0.8557 (mmtm) REVERT: L 190 HIS cc_start: 0.8487 (m90) cc_final: 0.8230 (m-70) REVERT: M 24 GLU cc_start: 0.8507 (tm-30) cc_final: 0.7988 (tm-30) REVERT: M 240 LYS cc_start: 0.8854 (mttp) cc_final: 0.8434 (mmtt) REVERT: N 28 ASN cc_start: 0.7963 (t0) cc_final: 0.7603 (t0) REVERT: N 39 ASP cc_start: 0.8899 (m-30) cc_final: 0.8621 (p0) REVERT: N 57 ASP cc_start: 0.8961 (t70) cc_final: 0.8653 (t0) REVERT: N 86 MET cc_start: 0.8898 (tpt) cc_final: 0.8694 (tpt) REVERT: N 119 MET cc_start: 0.7874 (ppp) cc_final: 0.7565 (ppp) REVERT: N 120 MET cc_start: 0.8724 (tmm) cc_final: 0.7903 (tmm) REVERT: N 125 PHE cc_start: 0.8024 (p90) cc_final: 0.7782 (p90) REVERT: N 136 TYR cc_start: 0.6318 (t80) cc_final: 0.5959 (t80) REVERT: N 152 CYS cc_start: 0.8366 (m) cc_final: 0.7693 (m) REVERT: N 164 MET cc_start: 0.8930 (ptp) cc_final: 0.8690 (ptt) REVERT: O 22 GLU cc_start: 0.8874 (tt0) cc_final: 0.8498 (tp30) REVERT: O 86 MET cc_start: 0.9052 (tpp) cc_final: 0.8270 (tpp) REVERT: O 189 TYR cc_start: 0.8188 (t80) cc_final: 0.7643 (t80) REVERT: P 4 MET cc_start: 0.8557 (mmt) cc_final: 0.8251 (mmt) REVERT: P 12 MET cc_start: 0.7779 (ttm) cc_final: 0.7548 (ttp) REVERT: P 33 GLN cc_start: 0.8084 (tt0) cc_final: 0.7398 (tm-30) REVERT: P 67 LEU cc_start: 0.9303 (mm) cc_final: 0.8859 (pp) REVERT: P 88 MET cc_start: 0.8885 (ttp) cc_final: 0.8527 (ttp) REVERT: P 90 MET cc_start: 0.8797 (ttm) cc_final: 0.8450 (tpt) REVERT: P 97 GLU cc_start: 0.8963 (tm-30) cc_final: 0.8711 (tm-30) REVERT: P 104 TYR cc_start: 0.9141 (m-80) cc_final: 0.8799 (m-10) REVERT: P 120 PHE cc_start: 0.7668 (t80) cc_final: 0.6900 (t80) REVERT: P 146 MET cc_start: 0.8209 (mtm) cc_final: 0.7609 (ptp) REVERT: P 204 MET cc_start: 0.7281 (mmm) cc_final: 0.6539 (mmt) REVERT: R 32 LYS cc_start: 0.9035 (mtpt) cc_final: 0.8656 (ptpt) REVERT: R 45 MET cc_start: 0.7201 (ttm) cc_final: 0.6898 (ttp) REVERT: R 86 MET cc_start: 0.8866 (mtm) cc_final: 0.8572 (tpt) REVERT: R 97 MET cc_start: 0.8444 (ttt) cc_final: 0.8081 (ttp) REVERT: S 46 LEU cc_start: 0.8759 (mt) cc_final: 0.8467 (mp) REVERT: S 91 MET cc_start: 0.8637 (ttp) cc_final: 0.8163 (tpp) REVERT: S 97 TYR cc_start: 0.8638 (t80) cc_final: 0.8430 (t80) REVERT: S 144 MET cc_start: 0.8540 (mpp) cc_final: 0.8243 (mpp) REVERT: T 27 LEU cc_start: 0.9138 (tp) cc_final: 0.8890 (tp) REVERT: T 73 ASP cc_start: 0.9087 (t0) cc_final: 0.8584 (t0) REVERT: T 77 LEU cc_start: 0.7998 (mt) cc_final: 0.7736 (mt) REVERT: T 108 ASN cc_start: 0.8190 (t0) cc_final: 0.7651 (t0) REVERT: U 75 GLU cc_start: 0.7754 (mp0) cc_final: 0.7398 (pm20) REVERT: U 588 MET cc_start: 0.8753 (mtp) cc_final: 0.8543 (mtt) REVERT: U 677 ASN cc_start: 0.7508 (t0) cc_final: 0.7306 (t0) REVERT: U 748 LEU cc_start: 0.7954 (mp) cc_final: 0.7694 (mp) REVERT: U 772 TRP cc_start: 0.5505 (t-100) cc_final: 0.4879 (t-100) REVERT: U 778 PHE cc_start: 0.7533 (m-10) cc_final: 0.7215 (m-10) REVERT: U 894 MET cc_start: 0.5592 (ptp) cc_final: 0.4933 (mtt) REVERT: V 349 ARG cc_start: 0.5772 (tpm170) cc_final: 0.4763 (mtp180) REVERT: V 354 LYS cc_start: 0.6057 (tmtt) cc_final: 0.5632 (tptp) REVERT: V 397 ARG cc_start: 0.7476 (ptp-110) cc_final: 0.6912 (ptt180) REVERT: V 400 HIS cc_start: 0.8097 (t70) cc_final: 0.7703 (t70) REVERT: W 125 ILE cc_start: 0.7382 (tp) cc_final: 0.7126 (pt) REVERT: W 130 MET cc_start: 0.8178 (mpp) cc_final: 0.7682 (mpp) REVERT: W 222 LEU cc_start: 0.7248 (tp) cc_final: 0.6684 (pp) REVERT: W 366 MET cc_start: 0.6343 (tpp) cc_final: 0.6101 (tpt) REVERT: W 370 TYR cc_start: 0.7498 (m-10) cc_final: 0.6865 (m-80) REVERT: W 436 MET cc_start: 0.9299 (tpp) cc_final: 0.9070 (tpp) REVERT: W 438 LEU cc_start: 0.8918 (mt) cc_final: 0.8523 (pp) REVERT: Y 179 ARG cc_start: 0.6678 (mmt90) cc_final: 0.6209 (mtt180) REVERT: Y 199 GLU cc_start: 0.9142 (tm-30) cc_final: 0.8830 (mp0) REVERT: Y 232 GLU cc_start: 0.8966 (mp0) cc_final: 0.8707 (mt-10) REVERT: Y 346 LYS cc_start: 0.7422 (mmtt) cc_final: 0.6718 (mptt) REVERT: Y 353 ILE cc_start: 0.7049 (mt) cc_final: 0.6704 (pt) REVERT: Y 389 MET cc_start: 0.4257 (ttm) cc_final: 0.3835 (mtm) REVERT: Z 61 ASP cc_start: 0.6685 (m-30) cc_final: 0.5997 (p0) REVERT: Z 78 MET cc_start: 0.7845 (mmm) cc_final: 0.7055 (mmm) REVERT: Z 112 MET cc_start: 0.8348 (ptm) cc_final: 0.8057 (tmm) REVERT: Z 187 LEU cc_start: 0.7696 (pp) cc_final: 0.7301 (tt) REVERT: a 31 LYS cc_start: 0.8589 (mmtt) cc_final: 0.8370 (mtpt) REVERT: a 278 MET cc_start: 0.7264 (tpt) cc_final: 0.6778 (tpt) REVERT: a 280 MET cc_start: 0.7596 (tpt) cc_final: 0.6279 (mmm) REVERT: a 284 ARG cc_start: 0.6504 (mmt-90) cc_final: 0.5847 (mtp-110) REVERT: a 295 GLU cc_start: 0.8895 (tp30) cc_final: 0.8663 (tp30) REVERT: a 365 MET cc_start: 0.6355 (mmm) cc_final: 0.6089 (mmm) REVERT: b 1 MET cc_start: 0.4280 (mmt) cc_final: 0.3851 (mmt) REVERT: b 70 ARG cc_start: 0.8270 (ttm110) cc_final: 0.7842 (mmp80) REVERT: b 107 MET cc_start: 0.4235 (mtm) cc_final: 0.4031 (mtt) REVERT: b 108 ARG cc_start: 0.5697 (ttt-90) cc_final: 0.5370 (ttt180) REVERT: c 77 GLN cc_start: 0.7083 (mp10) cc_final: 0.6870 (tt0) REVERT: c 97 ASP cc_start: 0.9021 (t0) cc_final: 0.8719 (p0) REVERT: c 99 LEU cc_start: 0.9051 (mt) cc_final: 0.8848 (mt) REVERT: c 200 TYR cc_start: 0.5932 (m-80) cc_final: 0.5609 (m-80) REVERT: c 216 MET cc_start: 0.6328 (ppp) cc_final: 0.5913 (tmm) REVERT: d 1 MET cc_start: 0.5510 (mmm) cc_final: 0.5116 (mmm) REVERT: d 75 MET cc_start: 0.6637 (mmp) cc_final: 0.6435 (mmp) REVERT: d 95 MET cc_start: 0.6784 (ttp) cc_final: 0.6460 (mmt) REVERT: d 144 MET cc_start: 0.4822 (tpp) cc_final: 0.4063 (tpp) REVERT: d 247 ILE cc_start: 0.7761 (mt) cc_final: 0.7561 (mm) REVERT: e 48 VAL cc_start: 0.6510 (t) cc_final: 0.6161 (t) REVERT: e 52 PHE cc_start: 0.3947 (m-10) cc_final: 0.3741 (m-80) REVERT: g 80 MET cc_start: 0.6784 (mmm) cc_final: 0.6540 (mmm) REVERT: h 70 LYS cc_start: 0.8375 (pptt) cc_final: 0.8067 (ptmm) REVERT: i 98 LEU cc_start: 0.8448 (tp) cc_final: 0.7971 (mt) REVERT: i 147 LEU cc_start: 0.8664 (tp) cc_final: 0.8221 (tt) REVERT: i 187 LYS cc_start: 0.8627 (mtmm) cc_final: 0.8413 (pptt) REVERT: j 60 ARG cc_start: 0.7215 (mtt180) cc_final: 0.6871 (mpt-90) REVERT: j 73 PHE cc_start: 0.8438 (p90) cc_final: 0.7673 (p90) REVERT: j 173 GLU cc_start: 0.7542 (pt0) cc_final: 0.7324 (pt0) REVERT: j 211 MET cc_start: 0.7349 (ttt) cc_final: 0.6587 (mmm) REVERT: l 30 LYS cc_start: 0.9065 (mmtt) cc_final: 0.8773 (mmmm) REVERT: l 74 ILE cc_start: 0.9195 (pt) cc_final: 0.8968 (mp) REVERT: l 92 CYS cc_start: 0.8589 (m) cc_final: 0.8365 (m) REVERT: l 119 PRO cc_start: 0.8746 (Cg_exo) cc_final: 0.8511 (Cg_endo) REVERT: m 24 GLU cc_start: 0.9330 (mm-30) cc_final: 0.9089 (mt-10) REVERT: m 68 ASN cc_start: 0.8115 (p0) cc_final: 0.7676 (p0) REVERT: m 198 TYR cc_start: 0.7145 (t80) cc_final: 0.6915 (t80) REVERT: m 218 GLU cc_start: 0.8587 (tm-30) cc_final: 0.8191 (tp30) REVERT: m 237 LYS cc_start: 0.8590 (mmmt) cc_final: 0.8202 (pptt) REVERT: n 4 MET cc_start: 0.9008 (ttt) cc_final: 0.8569 (tpp) REVERT: n 32 ASP cc_start: 0.7595 (m-30) cc_final: 0.6914 (p0) REVERT: n 39 ASP cc_start: 0.8617 (m-30) cc_final: 0.7850 (p0) REVERT: n 95 MET cc_start: 0.7222 (ttt) cc_final: 0.6928 (tpp) REVERT: n 164 MET cc_start: 0.8562 (ptt) cc_final: 0.8302 (ptp) REVERT: n 167 ASP cc_start: 0.7883 (t0) cc_final: 0.7602 (t0) REVERT: o 86 MET cc_start: 0.9047 (ttt) cc_final: 0.8807 (tmm) REVERT: o 100 LEU cc_start: 0.9290 (tp) cc_final: 0.8979 (tt) REVERT: p 12 MET cc_start: 0.7771 (mtp) cc_final: 0.7349 (mtp) REVERT: p 45 MET cc_start: 0.7937 (mmm) cc_final: 0.7384 (mtt) REVERT: p 66 ARG cc_start: 0.8812 (mmm-85) cc_final: 0.8445 (mmm160) REVERT: p 88 MET cc_start: 0.8651 (ttt) cc_final: 0.8277 (ttp) REVERT: p 90 MET cc_start: 0.8938 (tpp) cc_final: 0.8479 (tpt) REVERT: p 95 LEU cc_start: 0.8946 (mm) cc_final: 0.8687 (mp) REVERT: p 171 MET cc_start: 0.9493 (tpp) cc_final: 0.8174 (tpp) REVERT: q 118 MET cc_start: 0.9108 (mtp) cc_final: 0.8755 (mtt) REVERT: r 67 GLU cc_start: 0.9310 (tt0) cc_final: 0.8874 (tp30) REVERT: r 97 MET cc_start: 0.6896 (tmm) cc_final: 0.5919 (tmm) REVERT: r 112 TYR cc_start: 0.8229 (m-80) cc_final: 0.7717 (m-10) REVERT: s 39 ASP cc_start: 0.8443 (t0) cc_final: 0.7837 (p0) REVERT: s 69 GLU cc_start: 0.9200 (mt-10) cc_final: 0.8934 (pt0) REVERT: s 91 MET cc_start: 0.8527 (tpp) cc_final: 0.8310 (tpp) REVERT: s 92 LEU cc_start: 0.9011 (tp) cc_final: 0.8667 (tt) REVERT: s 162 GLU cc_start: 0.8292 (pm20) cc_final: 0.7981 (pm20) REVERT: t 59 ASP cc_start: 0.8951 (m-30) cc_final: 0.8556 (m-30) REVERT: t 103 MET cc_start: 0.9114 (mmm) cc_final: 0.8593 (tmm) REVERT: t 110 MET cc_start: 0.8213 (mmm) cc_final: 0.7705 (mmt) REVERT: t 126 ASP cc_start: 0.8425 (t0) cc_final: 0.8161 (t70) REVERT: t 127 MET cc_start: 0.9018 (pmm) cc_final: 0.8766 (pmm) REVERT: t 208 ASN cc_start: 0.8443 (t0) cc_final: 0.7557 (p0) REVERT: X 148 HIS cc_start: 0.7217 (m170) cc_final: 0.6895 (m90) REVERT: X 258 LYS cc_start: 0.7734 (mmtp) cc_final: 0.7496 (mmtp) REVERT: X 260 MET cc_start: 0.5406 (ttp) cc_final: 0.5150 (ttp) REVERT: X 309 TYR cc_start: 0.7357 (m-10) cc_final: 0.5985 (p90) REVERT: A 138 MET cc_start: 0.8406 (mtp) cc_final: 0.8015 (mtp) REVERT: A 252 GLU cc_start: 0.8186 (tp30) cc_final: 0.7832 (tp30) REVERT: A 276 GLU cc_start: 0.7642 (mp0) cc_final: 0.7260 (mp0) REVERT: A 299 MET cc_start: 0.8726 (ptm) cc_final: 0.8485 (ptm) REVERT: A 301 GLU cc_start: 0.8327 (tp30) cc_final: 0.7876 (tp30) REVERT: A 355 PHE cc_start: 0.7930 (m-10) cc_final: 0.7470 (m-80) REVERT: B 100 ASP cc_start: 0.7281 (m-30) cc_final: 0.7029 (t0) REVERT: B 107 MET cc_start: 0.7084 (mpp) cc_final: 0.6810 (mpp) REVERT: B 130 GLU cc_start: 0.7866 (mp0) cc_final: 0.7547 (mp0) REVERT: B 142 ASP cc_start: 0.8304 (m-30) cc_final: 0.7958 (m-30) REVERT: B 174 MET cc_start: 0.6353 (mtm) cc_final: 0.5411 (ttm) REVERT: B 248 LEU cc_start: 0.8668 (mt) cc_final: 0.8412 (mt) REVERT: B 350 LYS cc_start: 0.6651 (mppt) cc_final: 0.5826 (ttmt) REVERT: B 381 ASP cc_start: 0.8562 (m-30) cc_final: 0.7915 (t0) REVERT: B 385 MET cc_start: 0.7425 (mtp) cc_final: 0.7140 (mtp) REVERT: B 405 MET cc_start: 0.7884 (mmm) cc_final: 0.7440 (mtt) REVERT: C 187 LEU cc_start: 0.8457 (tp) cc_final: 0.7985 (mm) REVERT: C 248 MET cc_start: 0.7603 (mtp) cc_final: 0.7277 (mtp) REVERT: C 273 MET cc_start: 0.9221 (ttp) cc_final: 0.8684 (tpt) REVERT: C 293 MET cc_start: 0.7767 (tmm) cc_final: 0.7537 (ttp) REVERT: C 313 ARG cc_start: 0.7400 (mmm160) cc_final: 0.7087 (mtt180) REVERT: C 368 MET cc_start: 0.5793 (tpt) cc_final: 0.5509 (tmm) REVERT: D 163 MET cc_start: 0.8070 (mpp) cc_final: 0.7458 (ptt) REVERT: D 272 THR cc_start: 0.7920 (p) cc_final: 0.7689 (p) REVERT: D 322 LEU cc_start: 0.8309 (tt) cc_final: 0.8022 (pp) REVERT: D 339 ARG cc_start: 0.7902 (mtm110) cc_final: 0.7550 (mmt180) REVERT: D 376 ASN cc_start: 0.8285 (t0) cc_final: 0.7720 (p0) REVERT: D 412 GLN cc_start: 0.7724 (tp40) cc_final: 0.7074 (mp10) REVERT: E 218 MET cc_start: 0.8528 (tpt) cc_final: 0.8292 (tpt) REVERT: E 232 MET cc_start: 0.8810 (mtp) cc_final: 0.8284 (mtp) REVERT: E 258 MET cc_start: 0.8347 (mpp) cc_final: 0.8126 (mpp) REVERT: F 141 ASP cc_start: 0.8276 (t0) cc_final: 0.8049 (t70) REVERT: F 183 GLU cc_start: 0.5389 (tt0) cc_final: 0.4694 (tt0) REVERT: F 192 ASP cc_start: 0.8865 (m-30) cc_final: 0.8620 (t0) REVERT: F 198 LEU cc_start: 0.8286 (tp) cc_final: 0.7938 (pp) REVERT: F 310 MET cc_start: 0.7614 (mmm) cc_final: 0.7404 (mmm) REVERT: F 336 ASP cc_start: 0.7738 (m-30) cc_final: 0.7258 (t0) REVERT: f 133 MET cc_start: 0.4434 (ptt) cc_final: 0.3870 (ttp) REVERT: f 344 VAL cc_start: 0.5813 (t) cc_final: 0.4976 (t) REVERT: f 512 MET cc_start: -0.0247 (tpt) cc_final: -0.1506 (mpp) REVERT: f 636 ASP cc_start: 0.4988 (p0) cc_final: 0.4290 (t0) REVERT: f 662 MET cc_start: 0.6239 (mmp) cc_final: 0.6025 (mmm) REVERT: f 788 MET cc_start: 0.5393 (pmm) cc_final: 0.3466 (mtt) outliers start: 5 outliers final: 3 residues processed: 1489 average time/residue: 0.8934 time to fit residues: 2307.6495 Evaluate side-chains 1056 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1053 time to evaluate : 8.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 1036 optimal weight: 8.9990 chunk 706 optimal weight: 20.0000 chunk 18 optimal weight: 10.0000 chunk 926 optimal weight: 8.9990 chunk 513 optimal weight: 20.0000 chunk 1062 optimal weight: 9.9990 chunk 860 optimal weight: 20.0000 chunk 1 optimal weight: 6.9990 chunk 635 optimal weight: 20.0000 chunk 1117 optimal weight: 30.0000 chunk 314 optimal weight: 5.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 240 HIS K 152 GLN ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 110 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 71 ASN ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 119 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 HIS S 108 ASN ** S 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 81 HIS U 338 HIS ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 768 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 252 ASN ** V 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 356 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 94 ASN Y 178 ASN Z 174 HIS ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 278 ASN b 29 GLN b 30 GLN b 76 HIS ** b 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 199 HIS ** c 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 254 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 24 GLN h 119 GLN ** k 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 110 HIS n 7 GLN ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 85 GLN p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 186 ASN ** t 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 414 ASN B 314 ASN ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 135 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 304 ASN E 124 HIS ** E 225 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 207 ASN F 436 GLN ** f 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6968 moved from start: 0.4620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 103069 Z= 0.345 Angle : 0.843 13.565 139414 Z= 0.436 Chirality : 0.049 0.375 15898 Planarity : 0.006 0.136 18022 Dihedral : 7.288 154.516 14291 Min Nonbonded Distance : 1.855 Molprobity Statistics. All-atom Clashscore : 23.22 Ramachandran Plot: Outliers : 0.15 % Allowed : 10.24 % Favored : 89.60 % Rotamer: Outliers : 0.04 % Allowed : 3.83 % Favored : 96.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.11 % 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: -2.07 (0.07), residues: 12934 helix: -0.41 (0.06), residues: 5979 sheet: -0.93 (0.12), residues: 1787 loop : -2.69 (0.08), residues: 5168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.074 0.003 TRP W 80 HIS 0.019 0.002 HIS Z 196 PHE 0.035 0.003 PHE f 304 TYR 0.044 0.003 TYR s 188 ARG 0.014 0.001 ARG C 232 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1310 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1306 time to evaluate : 8.851 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: G 128 ASN cc_start: 0.8640 (t0) cc_final: 0.8213 (p0) REVERT: H 95 GLN cc_start: 0.8871 (mm-40) cc_final: 0.8033 (mm110) REVERT: H 118 MET cc_start: 0.8162 (ttm) cc_final: 0.7948 (ttm) REVERT: I 25 MET cc_start: 0.9243 (mmp) cc_final: 0.9026 (mmp) REVERT: I 26 GLU cc_start: 0.9353 (mm-30) cc_final: 0.9020 (pt0) REVERT: I 41 ASP cc_start: 0.8021 (m-30) cc_final: 0.7462 (t0) REVERT: I 151 ASP cc_start: 0.8204 (m-30) cc_final: 0.7995 (t0) REVERT: I 174 MET cc_start: 0.8289 (ttm) cc_final: 0.7631 (mpp) REVERT: J 38 ARG cc_start: 0.8341 (mmm-85) cc_final: 0.7457 (ptt90) REVERT: J 133 ILE cc_start: 0.9362 (mm) cc_final: 0.8853 (tt) REVERT: K 10 ARG cc_start: 0.6491 (mtt-85) cc_final: 0.5779 (tpm170) REVERT: K 29 GLU cc_start: 0.9042 (tp30) cc_final: 0.8536 (mt-10) REVERT: K 59 MET cc_start: 0.7619 (ttp) cc_final: 0.7406 (ttp) REVERT: K 67 ILE cc_start: 0.9275 (mp) cc_final: 0.9038 (pt) REVERT: K 79 SER cc_start: 0.7288 (t) cc_final: 0.6885 (p) REVERT: L 67 ASP cc_start: 0.8885 (t0) cc_final: 0.8586 (t70) REVERT: L 132 LEU cc_start: 0.8944 (mm) cc_final: 0.8680 (mm) REVERT: L 176 MET cc_start: 0.7793 (ttt) cc_final: 0.7474 (ttm) REVERT: L 190 HIS cc_start: 0.8710 (m90) cc_final: 0.8456 (m90) REVERT: M 21 PHE cc_start: 0.8072 (m-10) cc_final: 0.7801 (m-80) REVERT: M 114 ARG cc_start: 0.8349 (mmp80) cc_final: 0.8116 (mmp80) REVERT: M 133 CYS cc_start: 0.7153 (t) cc_final: 0.6085 (m) REVERT: M 134 SER cc_start: 0.8873 (t) cc_final: 0.8642 (t) REVERT: M 184 MET cc_start: 0.8422 (mtm) cc_final: 0.8182 (mtt) REVERT: N 57 ASP cc_start: 0.8969 (t70) cc_final: 0.8596 (t0) REVERT: N 95 MET cc_start: 0.8390 (tpp) cc_final: 0.8076 (tpp) REVERT: N 120 MET cc_start: 0.8920 (tmm) cc_final: 0.8107 (tmm) REVERT: N 164 MET cc_start: 0.8986 (ptp) cc_final: 0.8764 (ptt) REVERT: O 22 GLU cc_start: 0.8911 (tt0) cc_final: 0.8465 (tp30) REVERT: O 86 MET cc_start: 0.9145 (tpp) cc_final: 0.8196 (tpt) REVERT: O 189 TYR cc_start: 0.8362 (t80) cc_final: 0.8097 (t80) REVERT: P 4 MET cc_start: 0.8772 (mmt) cc_final: 0.8285 (mmt) REVERT: P 33 GLN cc_start: 0.8412 (tt0) cc_final: 0.7636 (tm-30) REVERT: P 67 LEU cc_start: 0.9339 (mm) cc_final: 0.8919 (tt) REVERT: P 88 MET cc_start: 0.8843 (ttp) cc_final: 0.8490 (ttp) REVERT: P 97 GLU cc_start: 0.9038 (tm-30) cc_final: 0.8664 (tm-30) REVERT: P 104 TYR cc_start: 0.9151 (m-80) cc_final: 0.8824 (m-10) REVERT: P 120 PHE cc_start: 0.8021 (t80) cc_final: 0.6115 (t80) REVERT: P 146 MET cc_start: 0.8169 (mtm) cc_final: 0.7711 (ptp) REVERT: P 171 MET cc_start: 0.8998 (tpp) cc_final: 0.8667 (ttm) REVERT: Q 35 MET cc_start: 0.8002 (mmt) cc_final: 0.7757 (mmt) REVERT: Q 167 LEU cc_start: 0.8247 (mm) cc_final: 0.7490 (mm) REVERT: R 32 LYS cc_start: 0.9124 (mtpt) cc_final: 0.8793 (ptpt) REVERT: R 45 MET cc_start: 0.7261 (ttm) cc_final: 0.6854 (ttp) REVERT: R 86 MET cc_start: 0.8895 (mtm) cc_final: 0.8573 (tpt) REVERT: R 97 MET cc_start: 0.8268 (ttt) cc_final: 0.8067 (ttp) REVERT: S 33 PHE cc_start: 0.8648 (m-80) cc_final: 0.8415 (m-10) REVERT: S 91 MET cc_start: 0.8665 (ttp) cc_final: 0.8174 (tpp) REVERT: S 97 TYR cc_start: 0.8733 (t80) cc_final: 0.8533 (t80) REVERT: S 144 MET cc_start: 0.8538 (mpp) cc_final: 0.8258 (mpp) REVERT: T 50 MET cc_start: 0.8000 (tmm) cc_final: 0.6992 (ppp) REVERT: T 73 ASP cc_start: 0.9079 (t0) cc_final: 0.8580 (t0) REVERT: T 77 LEU cc_start: 0.7909 (mt) cc_final: 0.7671 (mt) REVERT: T 108 ASN cc_start: 0.8372 (t0) cc_final: 0.7846 (t0) REVERT: T 126 ASP cc_start: 0.8972 (t70) cc_final: 0.8717 (t70) REVERT: U 75 GLU cc_start: 0.7770 (mp0) cc_final: 0.7363 (pm20) REVERT: U 179 TYR cc_start: 0.6800 (p90) cc_final: 0.6301 (p90) REVERT: U 376 MET cc_start: 0.8156 (ptm) cc_final: 0.7907 (ttp) REVERT: U 588 MET cc_start: 0.8790 (mtp) cc_final: 0.8501 (mtt) REVERT: U 748 LEU cc_start: 0.7851 (mp) cc_final: 0.7558 (mp) REVERT: U 772 TRP cc_start: 0.5764 (t-100) cc_final: 0.5099 (t-100) REVERT: U 778 PHE cc_start: 0.7649 (m-10) cc_final: 0.7264 (m-10) REVERT: U 793 LYS cc_start: 0.8267 (tttm) cc_final: 0.7741 (mmmt) REVERT: U 799 LYS cc_start: 0.4848 (mtmm) cc_final: 0.4356 (mttm) REVERT: U 894 MET cc_start: 0.5770 (ptp) cc_final: 0.5069 (mtt) REVERT: V 397 ARG cc_start: 0.7441 (ptp-110) cc_final: 0.6819 (ptt180) REVERT: V 400 HIS cc_start: 0.8119 (t70) cc_final: 0.7686 (t70) REVERT: W 99 GLN cc_start: 0.7085 (pt0) cc_final: 0.6766 (pm20) REVERT: W 125 ILE cc_start: 0.7393 (tp) cc_final: 0.7100 (pt) REVERT: W 130 MET cc_start: 0.8038 (mpp) cc_final: 0.7536 (mpp) REVERT: W 222 LEU cc_start: 0.7332 (tp) cc_final: 0.6542 (pp) REVERT: W 366 MET cc_start: 0.6256 (tpp) cc_final: 0.5951 (tpt) REVERT: W 370 TYR cc_start: 0.7639 (m-10) cc_final: 0.7240 (m-80) REVERT: W 387 ASP cc_start: 0.7380 (t0) cc_final: 0.6830 (m-30) REVERT: W 436 MET cc_start: 0.9275 (tpp) cc_final: 0.9031 (tpp) REVERT: Y 159 ARG cc_start: 0.7910 (mtp180) cc_final: 0.7586 (mmp80) REVERT: Y 179 ARG cc_start: 0.6833 (mmt90) cc_final: 0.6483 (mtt180) REVERT: Y 199 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8840 (mp0) REVERT: Y 353 ILE cc_start: 0.7077 (mt) cc_final: 0.6711 (pt) REVERT: Y 389 MET cc_start: 0.4317 (ttm) cc_final: 0.3870 (mtm) REVERT: Z 61 ASP cc_start: 0.6852 (m-30) cc_final: 0.6191 (p0) REVERT: Z 231 GLN cc_start: 0.8147 (tp40) cc_final: 0.7596 (tp40) REVERT: a 31 LYS cc_start: 0.8549 (mmtt) cc_final: 0.8324 (mtpt) REVERT: a 141 MET cc_start: 0.7703 (mtm) cc_final: 0.7461 (mtm) REVERT: a 278 MET cc_start: 0.7218 (tpt) cc_final: 0.6933 (tpt) REVERT: b 70 ARG cc_start: 0.8199 (ttm110) cc_final: 0.7814 (mmp80) REVERT: c 57 MET cc_start: 0.8808 (ptp) cc_final: 0.8518 (ptp) REVERT: c 97 ASP cc_start: 0.9064 (t0) cc_final: 0.8740 (p0) REVERT: c 104 ARG cc_start: 0.7341 (ttp-110) cc_final: 0.7094 (ttp-110) REVERT: c 126 ASP cc_start: 0.7710 (m-30) cc_final: 0.7490 (m-30) REVERT: c 200 TYR cc_start: 0.6144 (m-80) cc_final: 0.5861 (m-80) REVERT: c 260 GLU cc_start: 0.9012 (mt-10) cc_final: 0.8583 (mm-30) REVERT: d 1 MET cc_start: 0.5468 (mmm) cc_final: 0.4931 (mmm) REVERT: d 95 MET cc_start: 0.6921 (ttp) cc_final: 0.6517 (mmm) REVERT: d 144 MET cc_start: 0.5208 (tpp) cc_final: 0.4374 (tpp) REVERT: e 48 VAL cc_start: 0.6536 (t) cc_final: 0.6229 (t) REVERT: e 52 PHE cc_start: 0.3878 (m-10) cc_final: 0.3314 (m-80) REVERT: g 131 MET cc_start: 0.8344 (mtp) cc_final: 0.8044 (mtp) REVERT: h 70 LYS cc_start: 0.8508 (pptt) cc_final: 0.8143 (ptmm) REVERT: i 187 LYS cc_start: 0.8669 (mtmm) cc_final: 0.8438 (pptt) REVERT: j 60 ARG cc_start: 0.7153 (mtt180) cc_final: 0.6752 (mpt-90) REVERT: j 73 PHE cc_start: 0.8724 (p90) cc_final: 0.7934 (p90) REVERT: j 90 GLU cc_start: 0.8489 (mm-30) cc_final: 0.8274 (mm-30) REVERT: j 110 TYR cc_start: 0.8159 (t80) cc_final: 0.7812 (t80) REVERT: k 78 MET cc_start: 0.7854 (ppp) cc_final: 0.7391 (ppp) REVERT: k 156 MET cc_start: 0.8028 (ttp) cc_final: 0.7724 (tmm) REVERT: l 92 CYS cc_start: 0.8776 (m) cc_final: 0.8525 (m) REVERT: m 24 GLU cc_start: 0.9405 (mm-30) cc_final: 0.8732 (tm-30) REVERT: m 68 ASN cc_start: 0.8486 (p0) cc_final: 0.8013 (p0) REVERT: m 237 LYS cc_start: 0.8681 (mmmt) cc_final: 0.8306 (pptt) REVERT: n 32 ASP cc_start: 0.7870 (m-30) cc_final: 0.7066 (p0) REVERT: n 164 MET cc_start: 0.8572 (ptt) cc_final: 0.8360 (ptt) REVERT: o 86 MET cc_start: 0.9145 (ttt) cc_final: 0.8892 (tmm) REVERT: o 135 MET cc_start: 0.8479 (tpp) cc_final: 0.7597 (tpp) REVERT: p 12 MET cc_start: 0.7838 (mtp) cc_final: 0.7452 (mtp) REVERT: p 45 MET cc_start: 0.7879 (mmm) cc_final: 0.7344 (mtt) REVERT: p 88 MET cc_start: 0.8660 (ttt) cc_final: 0.8411 (ttp) REVERT: p 95 LEU cc_start: 0.8969 (mm) cc_final: 0.8748 (mm) REVERT: p 171 MET cc_start: 0.9447 (tpp) cc_final: 0.8197 (tpp) REVERT: q 118 MET cc_start: 0.9141 (mtp) cc_final: 0.8779 (mtt) REVERT: r 41 LEU cc_start: 0.8772 (mt) cc_final: 0.8556 (mt) REVERT: r 52 CYS cc_start: 0.9219 (m) cc_final: 0.8662 (m) REVERT: r 67 GLU cc_start: 0.9310 (tt0) cc_final: 0.8843 (tp30) REVERT: r 97 MET cc_start: 0.7292 (tmm) cc_final: 0.6155 (tmm) REVERT: r 112 TYR cc_start: 0.8260 (m-80) cc_final: 0.7862 (m-10) REVERT: r 139 MET cc_start: 0.8873 (tmm) cc_final: 0.8602 (tmm) REVERT: s 31 GLU cc_start: 0.8756 (tm-30) cc_final: 0.8422 (pp20) REVERT: s 92 LEU cc_start: 0.9059 (tp) cc_final: 0.8798 (tt) REVERT: s 144 MET cc_start: 0.8508 (mmm) cc_final: 0.8225 (mmm) REVERT: s 162 GLU cc_start: 0.8366 (pm20) cc_final: 0.7790 (pm20) REVERT: t 26 MET cc_start: 0.8095 (ttm) cc_final: 0.7582 (ttm) REVERT: t 59 ASP cc_start: 0.9138 (m-30) cc_final: 0.8927 (m-30) REVERT: t 126 ASP cc_start: 0.8420 (t0) cc_final: 0.8186 (t70) REVERT: t 208 ASN cc_start: 0.8761 (t0) cc_final: 0.7805 (p0) REVERT: X 148 HIS cc_start: 0.7308 (m170) cc_final: 0.6989 (m90) REVERT: X 309 TYR cc_start: 0.7400 (m-10) cc_final: 0.6111 (p90) REVERT: A 138 MET cc_start: 0.8367 (mtp) cc_final: 0.7943 (mtp) REVERT: A 252 GLU cc_start: 0.8556 (tp30) cc_final: 0.7966 (tp30) REVERT: A 301 GLU cc_start: 0.8452 (tp30) cc_final: 0.7985 (tp30) REVERT: A 332 MET cc_start: 0.7179 (mmp) cc_final: 0.6922 (mmm) REVERT: A 355 PHE cc_start: 0.8015 (m-10) cc_final: 0.7536 (m-80) REVERT: B 130 GLU cc_start: 0.7873 (mp0) cc_final: 0.7592 (mp0) REVERT: B 142 ASP cc_start: 0.8336 (m-30) cc_final: 0.7978 (m-30) REVERT: B 350 LYS cc_start: 0.6951 (mppt) cc_final: 0.5966 (ttmt) REVERT: B 405 MET cc_start: 0.7990 (mmm) cc_final: 0.7511 (mtt) REVERT: B 440 LEU cc_start: 0.7502 (tt) cc_final: 0.7027 (tt) REVERT: C 135 VAL cc_start: 0.7898 (t) cc_final: 0.7685 (t) REVERT: C 187 LEU cc_start: 0.8434 (tp) cc_final: 0.7930 (mm) REVERT: C 224 ILE cc_start: 0.6633 (tt) cc_final: 0.6202 (pt) REVERT: C 248 MET cc_start: 0.7363 (mtp) cc_final: 0.7028 (mtm) REVERT: C 273 MET cc_start: 0.9244 (ttp) cc_final: 0.8565 (tpt) REVERT: C 293 MET cc_start: 0.7928 (tmm) cc_final: 0.7337 (ttp) REVERT: C 313 ARG cc_start: 0.7509 (mmm160) cc_final: 0.7159 (mtt180) REVERT: D 163 MET cc_start: 0.7979 (mpp) cc_final: 0.7392 (ptt) REVERT: D 272 THR cc_start: 0.7976 (p) cc_final: 0.7773 (p) REVERT: D 296 MET cc_start: 0.7783 (tpp) cc_final: 0.7196 (tpp) REVERT: D 322 LEU cc_start: 0.8259 (tt) cc_final: 0.7915 (pp) REVERT: D 339 ARG cc_start: 0.7970 (mtm110) cc_final: 0.7672 (mmt180) REVERT: D 384 MET cc_start: 0.9007 (mtm) cc_final: 0.8762 (mtp) REVERT: E 258 MET cc_start: 0.8418 (mpp) cc_final: 0.8099 (mpp) REVERT: F 183 GLU cc_start: 0.5283 (tt0) cc_final: 0.4619 (tt0) REVERT: F 192 ASP cc_start: 0.8885 (m-30) cc_final: 0.8631 (t0) REVERT: F 198 LEU cc_start: 0.8408 (tp) cc_final: 0.7991 (pp) REVERT: F 310 MET cc_start: 0.7566 (mmm) cc_final: 0.7364 (mtp) REVERT: F 336 ASP cc_start: 0.7728 (m-30) cc_final: 0.7184 (t0) REVERT: F 366 MET cc_start: 0.8758 (ptp) cc_final: 0.8530 (ptp) REVERT: F 381 TYR cc_start: 0.7547 (m-80) cc_final: 0.6900 (m-80) REVERT: F 408 LEU cc_start: 0.8033 (tp) cc_final: 0.7597 (tp) REVERT: f 133 MET cc_start: 0.4883 (ptt) cc_final: 0.4326 (ttp) REVERT: f 512 MET cc_start: -0.0016 (tpt) cc_final: -0.1264 (ptp) REVERT: f 636 ASP cc_start: 0.5361 (p0) cc_final: 0.4662 (m-30) REVERT: f 694 LEU cc_start: 0.7406 (tt) cc_final: 0.6457 (tt) REVERT: f 786 GLN cc_start: 0.6358 (mt0) cc_final: 0.5959 (pm20) outliers start: 4 outliers final: 3 residues processed: 1310 average time/residue: 0.9198 time to fit residues: 2100.4376 Evaluate side-chains 966 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 963 time to evaluate : 8.991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 418 optimal weight: 40.0000 chunk 1121 optimal weight: 20.0000 chunk 246 optimal weight: 3.9990 chunk 730 optimal weight: 20.0000 chunk 307 optimal weight: 30.0000 chunk 1246 optimal weight: 9.9990 chunk 1034 optimal weight: 6.9990 chunk 576 optimal weight: 1.9990 chunk 103 optimal weight: 6.9990 chunk 412 optimal weight: 3.9990 chunk 654 optimal weight: 30.0000 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 GLN I 30 HIS ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 172 ASN ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 HIS S 108 ASN ** S 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 139 GLN ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 756 HIS ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 260 HIS ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 232 GLN ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 178 ASN Z 12 HIS Z 174 HIS ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 256 GLN ** b 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 34 ASN ** e 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 84 ASN ** i 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 190 HIS ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 414 ASN B 277 HIS B 314 ASN ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 50 ASN D 135 HIS D 222 HIS ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 412 GLN E 124 HIS E 300 HIS F 258 GLN f 614 HIS ** f 782 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6936 moved from start: 0.4892 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 103069 Z= 0.240 Angle : 0.748 13.518 139414 Z= 0.384 Chirality : 0.047 0.305 15898 Planarity : 0.005 0.142 18022 Dihedral : 7.069 149.009 14291 Min Nonbonded Distance : 1.965 Molprobity Statistics. All-atom Clashscore : 20.15 Ramachandran Plot: Outliers : 0.14 % Allowed : 9.15 % Favored : 90.71 % Rotamer: Outliers : 0.06 % Allowed : 2.77 % Favored : 97.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.07), residues: 12934 helix: -0.12 (0.07), residues: 5993 sheet: -0.84 (0.12), residues: 1760 loop : -2.60 (0.08), residues: 5181 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP W 80 HIS 0.012 0.001 HIS f 301 PHE 0.030 0.002 PHE f 304 TYR 0.058 0.002 TYR f 723 ARG 0.006 0.001 ARG g 132 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1318 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1312 time to evaluate : 8.988 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: G 83 MET cc_start: 0.8211 (mpp) cc_final: 0.7745 (mpp) REVERT: G 101 TRP cc_start: 0.8604 (t-100) cc_final: 0.8037 (t-100) REVERT: G 128 ASN cc_start: 0.8580 (t0) cc_final: 0.8146 (p0) REVERT: I 25 MET cc_start: 0.9253 (mmp) cc_final: 0.8998 (mmp) REVERT: I 26 GLU cc_start: 0.9253 (mm-30) cc_final: 0.8898 (mt-10) REVERT: I 41 ASP cc_start: 0.7978 (m-30) cc_final: 0.7420 (t0) REVERT: I 151 ASP cc_start: 0.8101 (m-30) cc_final: 0.7875 (t0) REVERT: I 174 MET cc_start: 0.8058 (ttt) cc_final: 0.7818 (mtt) REVERT: J 133 ILE cc_start: 0.9401 (mm) cc_final: 0.8882 (tt) REVERT: K 10 ARG cc_start: 0.6427 (mtt-85) cc_final: 0.5532 (mmm160) REVERT: K 29 GLU cc_start: 0.8938 (tp30) cc_final: 0.8327 (tt0) REVERT: K 67 ILE cc_start: 0.9298 (mp) cc_final: 0.9049 (pt) REVERT: K 79 SER cc_start: 0.7499 (t) cc_final: 0.6654 (p) REVERT: L 67 ASP cc_start: 0.8911 (t0) cc_final: 0.8633 (t70) REVERT: L 132 LEU cc_start: 0.8939 (mm) cc_final: 0.8689 (mm) REVERT: L 176 MET cc_start: 0.7634 (ttt) cc_final: 0.7376 (ttm) REVERT: L 190 HIS cc_start: 0.8585 (m90) cc_final: 0.8332 (m90) REVERT: M 133 CYS cc_start: 0.7149 (t) cc_final: 0.5991 (m) REVERT: M 134 SER cc_start: 0.8841 (t) cc_final: 0.8634 (t) REVERT: M 184 MET cc_start: 0.8387 (mtm) cc_final: 0.8165 (mtt) REVERT: N 57 ASP cc_start: 0.8911 (t70) cc_final: 0.8660 (t70) REVERT: N 95 MET cc_start: 0.8461 (tpp) cc_final: 0.7865 (tmm) REVERT: N 119 MET cc_start: 0.7845 (ppp) cc_final: 0.7598 (ppp) REVERT: N 120 MET cc_start: 0.8887 (tmm) cc_final: 0.8035 (tmm) REVERT: N 152 CYS cc_start: 0.8408 (m) cc_final: 0.8019 (m) REVERT: O 22 GLU cc_start: 0.8841 (tt0) cc_final: 0.8407 (tp30) REVERT: O 86 MET cc_start: 0.8694 (tpp) cc_final: 0.8286 (tpp) REVERT: O 172 ASN cc_start: 0.6521 (OUTLIER) cc_final: 0.6049 (p0) REVERT: P 4 MET cc_start: 0.8755 (mmt) cc_final: 0.8219 (mmt) REVERT: P 12 MET cc_start: 0.7593 (ttm) cc_final: 0.7338 (ttm) REVERT: P 33 GLN cc_start: 0.8491 (tt0) cc_final: 0.7656 (tm-30) REVERT: P 67 LEU cc_start: 0.9288 (mm) cc_final: 0.8844 (pp) REVERT: P 88 MET cc_start: 0.8871 (ttp) cc_final: 0.8501 (ttp) REVERT: P 97 GLU cc_start: 0.9044 (tm-30) cc_final: 0.8670 (tm-30) REVERT: P 104 TYR cc_start: 0.9126 (m-80) cc_final: 0.8863 (m-10) REVERT: P 120 PHE cc_start: 0.7641 (t80) cc_final: 0.5972 (t80) REVERT: P 146 MET cc_start: 0.8273 (mtm) cc_final: 0.7942 (ptp) REVERT: P 171 MET cc_start: 0.9001 (tpp) cc_final: 0.8557 (ttm) REVERT: P 204 MET cc_start: 0.7604 (mmm) cc_final: 0.7043 (mmt) REVERT: Q 35 MET cc_start: 0.8000 (mmt) cc_final: 0.7787 (mmt) REVERT: R 32 LYS cc_start: 0.9077 (mtpt) cc_final: 0.8751 (ptpt) REVERT: R 45 MET cc_start: 0.7273 (ttm) cc_final: 0.6893 (ttp) REVERT: R 86 MET cc_start: 0.8907 (mtm) cc_final: 0.8538 (tpt) REVERT: S 31 GLU cc_start: 0.8455 (tt0) cc_final: 0.7843 (mm-30) REVERT: S 33 PHE cc_start: 0.8608 (m-80) cc_final: 0.8372 (m-10) REVERT: S 91 MET cc_start: 0.8611 (ttp) cc_final: 0.8215 (tpp) REVERT: S 144 MET cc_start: 0.8552 (mpp) cc_final: 0.8322 (mpp) REVERT: S 179 PHE cc_start: 0.7075 (m-80) cc_final: 0.6769 (m-10) REVERT: T 73 ASP cc_start: 0.9124 (t0) cc_final: 0.8624 (t0) REVERT: U 75 GLU cc_start: 0.7727 (mp0) cc_final: 0.7450 (pm20) REVERT: U 179 TYR cc_start: 0.6810 (p90) cc_final: 0.6282 (p90) REVERT: U 376 MET cc_start: 0.8065 (ptm) cc_final: 0.7758 (ttp) REVERT: U 588 MET cc_start: 0.8790 (mtp) cc_final: 0.8571 (mtt) REVERT: U 772 TRP cc_start: 0.5519 (t-100) cc_final: 0.4901 (t-100) REVERT: U 778 PHE cc_start: 0.7609 (m-10) cc_final: 0.7152 (m-10) REVERT: U 793 LYS cc_start: 0.8281 (tttm) cc_final: 0.7737 (mmmt) REVERT: U 799 LYS cc_start: 0.4779 (mtmm) cc_final: 0.4314 (mttm) REVERT: U 894 MET cc_start: 0.5795 (ptp) cc_final: 0.5213 (mtm) REVERT: V 181 TYR cc_start: 0.7155 (m-80) cc_final: 0.6896 (m-80) REVERT: V 397 ARG cc_start: 0.7384 (ptp-110) cc_final: 0.6777 (ptt180) REVERT: V 400 HIS cc_start: 0.8128 (t70) cc_final: 0.7722 (t70) REVERT: W 80 TRP cc_start: 0.6693 (m-90) cc_final: 0.6450 (m-90) REVERT: W 99 GLN cc_start: 0.7089 (pt0) cc_final: 0.6776 (pm20) REVERT: W 117 ASP cc_start: 0.8343 (m-30) cc_final: 0.7877 (t0) REVERT: W 125 ILE cc_start: 0.7424 (tp) cc_final: 0.7137 (pt) REVERT: W 130 MET cc_start: 0.7969 (mpp) cc_final: 0.7424 (mpp) REVERT: W 222 LEU cc_start: 0.7490 (tp) cc_final: 0.6759 (pp) REVERT: W 366 MET cc_start: 0.6286 (tpp) cc_final: 0.6044 (tpt) REVERT: W 370 TYR cc_start: 0.7741 (m-10) cc_final: 0.7357 (m-80) REVERT: W 387 ASP cc_start: 0.7368 (t0) cc_final: 0.6778 (m-30) REVERT: Y 179 ARG cc_start: 0.6816 (mmt90) cc_final: 0.6113 (mtt180) REVERT: Y 199 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8882 (mt-10) REVERT: Y 286 TRP cc_start: 0.6790 (p-90) cc_final: 0.6585 (p-90) REVERT: Y 321 GLU cc_start: 0.8307 (pt0) cc_final: 0.8092 (pt0) REVERT: Y 389 MET cc_start: 0.4395 (ttm) cc_final: 0.3952 (mtm) REVERT: Z 61 ASP cc_start: 0.6972 (m-30) cc_final: 0.6244 (p0) REVERT: Z 78 MET cc_start: 0.7700 (mmm) cc_final: 0.7333 (mmm) REVERT: Z 187 LEU cc_start: 0.7707 (pp) cc_final: 0.7366 (tt) REVERT: Z 231 GLN cc_start: 0.8085 (tp40) cc_final: 0.7547 (tp40) REVERT: a 31 LYS cc_start: 0.8584 (mmtt) cc_final: 0.8360 (mtpt) REVERT: a 278 MET cc_start: 0.7155 (tpt) cc_final: 0.6874 (tpt) REVERT: a 280 MET cc_start: 0.7677 (tpt) cc_final: 0.7138 (mmm) REVERT: a 284 ARG cc_start: 0.6586 (mmt-90) cc_final: 0.6109 (mtp85) REVERT: b 16 MET cc_start: 0.6387 (tpp) cc_final: 0.5464 (mmm) REVERT: b 108 ARG cc_start: 0.5813 (ttt-90) cc_final: 0.5608 (ttt90) REVERT: c 57 MET cc_start: 0.8832 (ptp) cc_final: 0.8545 (ptp) REVERT: c 104 ARG cc_start: 0.7332 (ttp-110) cc_final: 0.7117 (ttp-110) REVERT: c 260 GLU cc_start: 0.8968 (mt-10) cc_final: 0.8478 (mm-30) REVERT: c 262 GLU cc_start: 0.7940 (tp30) cc_final: 0.7482 (tt0) REVERT: d 1 MET cc_start: 0.5617 (mmm) cc_final: 0.5133 (mmm) REVERT: d 117 THR cc_start: 0.6077 (t) cc_final: 0.5837 (p) REVERT: d 144 MET cc_start: 0.5186 (tpp) cc_final: 0.4422 (tpp) REVERT: d 195 THR cc_start: 0.5309 (m) cc_final: 0.5058 (m) REVERT: e 48 VAL cc_start: 0.6516 (t) cc_final: 0.6221 (t) REVERT: e 52 PHE cc_start: 0.3645 (m-10) cc_final: 0.3362 (m-80) REVERT: h 171 LYS cc_start: 0.8196 (mmpt) cc_final: 0.7466 (mtmm) REVERT: i 147 LEU cc_start: 0.8656 (tp) cc_final: 0.8234 (tt) REVERT: j 60 ARG cc_start: 0.7148 (mtt180) cc_final: 0.6659 (mpt-90) REVERT: j 73 PHE cc_start: 0.8656 (p90) cc_final: 0.7950 (p90) REVERT: j 90 GLU cc_start: 0.8497 (mm-30) cc_final: 0.8266 (mm-30) REVERT: j 110 TYR cc_start: 0.8245 (t80) cc_final: 0.7899 (t80) REVERT: k 78 MET cc_start: 0.7750 (ppp) cc_final: 0.7176 (ppp) REVERT: k 107 MET cc_start: 0.7838 (tpt) cc_final: 0.7618 (tpt) REVERT: l 74 ILE cc_start: 0.9314 (pt) cc_final: 0.9064 (mp) REVERT: l 92 CYS cc_start: 0.8736 (m) cc_final: 0.8451 (m) REVERT: l 139 ASP cc_start: 0.8653 (m-30) cc_final: 0.8430 (m-30) REVERT: l 159 MET cc_start: 0.7891 (tpp) cc_final: 0.7595 (tpp) REVERT: m 24 GLU cc_start: 0.9404 (mm-30) cc_final: 0.8735 (tm-30) REVERT: m 68 ASN cc_start: 0.8204 (p0) cc_final: 0.7792 (t0) REVERT: m 198 TYR cc_start: 0.7474 (t80) cc_final: 0.7233 (t80) REVERT: m 218 GLU cc_start: 0.8653 (tm-30) cc_final: 0.8381 (tp30) REVERT: m 237 LYS cc_start: 0.8718 (mmmt) cc_final: 0.8333 (pptt) REVERT: n 4 MET cc_start: 0.9115 (ttt) cc_final: 0.8539 (tpp) REVERT: n 32 ASP cc_start: 0.7898 (m-30) cc_final: 0.7290 (p0) REVERT: n 95 MET cc_start: 0.7417 (tpp) cc_final: 0.6920 (tpt) REVERT: n 116 MET cc_start: 0.8238 (ttt) cc_final: 0.7968 (ttt) REVERT: o 43 CYS cc_start: 0.7430 (t) cc_final: 0.7071 (t) REVERT: o 86 MET cc_start: 0.9066 (ttt) cc_final: 0.8859 (tmm) REVERT: p 12 MET cc_start: 0.7831 (mtp) cc_final: 0.7434 (mtp) REVERT: p 88 MET cc_start: 0.8600 (ttt) cc_final: 0.8218 (ttp) REVERT: p 90 MET cc_start: 0.9003 (tpp) cc_final: 0.8441 (tpt) REVERT: p 95 LEU cc_start: 0.8975 (mm) cc_final: 0.8752 (mp) REVERT: p 171 MET cc_start: 0.9469 (tpp) cc_final: 0.8249 (tpp) REVERT: q 1 MET cc_start: 0.7297 (tmm) cc_final: 0.6545 (tmm) REVERT: q 118 MET cc_start: 0.9123 (mtp) cc_final: 0.8734 (mtt) REVERT: r 41 LEU cc_start: 0.8725 (mt) cc_final: 0.8507 (mt) REVERT: r 52 CYS cc_start: 0.9199 (m) cc_final: 0.8455 (m) REVERT: r 65 ILE cc_start: 0.9644 (mm) cc_final: 0.9266 (mm) REVERT: r 67 GLU cc_start: 0.9274 (tt0) cc_final: 0.8803 (tp30) REVERT: r 97 MET cc_start: 0.6952 (tmm) cc_final: 0.5882 (tmm) REVERT: r 112 TYR cc_start: 0.8258 (m-80) cc_final: 0.7947 (m-10) REVERT: r 148 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8305 (tm-30) REVERT: s 92 LEU cc_start: 0.9015 (tp) cc_final: 0.8719 (tt) REVERT: s 144 MET cc_start: 0.8512 (mmm) cc_final: 0.8225 (mmm) REVERT: t 26 MET cc_start: 0.8039 (ttm) cc_final: 0.7547 (ttm) REVERT: t 110 MET cc_start: 0.8342 (mmm) cc_final: 0.8106 (mmm) REVERT: t 126 ASP cc_start: 0.8395 (t0) cc_final: 0.8039 (t0) REVERT: t 208 ASN cc_start: 0.8682 (t0) cc_final: 0.7599 (p0) REVERT: X 201 TYR cc_start: 0.6344 (m-80) cc_final: 0.5667 (m-80) REVERT: X 309 TYR cc_start: 0.7429 (m-10) cc_final: 0.6176 (p90) REVERT: A 138 MET cc_start: 0.8322 (mtp) cc_final: 0.7946 (mtp) REVERT: A 168 GLU cc_start: 0.6719 (tt0) cc_final: 0.6511 (tp30) REVERT: A 252 GLU cc_start: 0.8438 (tp30) cc_final: 0.7932 (tp30) REVERT: A 266 THR cc_start: 0.7753 (p) cc_final: 0.7480 (p) REVERT: A 301 GLU cc_start: 0.8416 (tp30) cc_final: 0.7955 (tp30) REVERT: A 332 MET cc_start: 0.7220 (mmp) cc_final: 0.6939 (mmm) REVERT: A 355 PHE cc_start: 0.8021 (m-10) cc_final: 0.7555 (m-80) REVERT: A 429 TYR cc_start: 0.7229 (p90) cc_final: 0.6912 (p90) REVERT: B 100 ASP cc_start: 0.7355 (m-30) cc_final: 0.7147 (t0) REVERT: B 130 GLU cc_start: 0.7874 (mp0) cc_final: 0.7592 (mp0) REVERT: B 142 ASP cc_start: 0.8302 (m-30) cc_final: 0.7916 (m-30) REVERT: B 350 LYS cc_start: 0.6868 (mppt) cc_final: 0.5983 (ttmt) REVERT: B 372 MET cc_start: 0.6978 (ttm) cc_final: 0.6696 (tpp) REVERT: B 405 MET cc_start: 0.7940 (mmm) cc_final: 0.7423 (mtt) REVERT: C 139 MET cc_start: 0.8719 (mtt) cc_final: 0.8496 (mmt) REVERT: C 187 LEU cc_start: 0.8521 (tp) cc_final: 0.7955 (mm) REVERT: C 247 PHE cc_start: 0.8835 (t80) cc_final: 0.8521 (t80) REVERT: C 248 MET cc_start: 0.7494 (mtp) cc_final: 0.6944 (mtm) REVERT: C 273 MET cc_start: 0.9241 (ttp) cc_final: 0.8703 (tpt) REVERT: C 293 MET cc_start: 0.7797 (tmm) cc_final: 0.7555 (ttp) REVERT: C 313 ARG cc_start: 0.7452 (mmm160) cc_final: 0.7116 (mtt180) REVERT: D 296 MET cc_start: 0.7789 (tpp) cc_final: 0.7199 (tpp) REVERT: D 322 LEU cc_start: 0.8313 (tt) cc_final: 0.7964 (pp) REVERT: D 339 ARG cc_start: 0.7905 (mtm110) cc_final: 0.7591 (mmt180) REVERT: D 384 MET cc_start: 0.8998 (mtm) cc_final: 0.8777 (mtp) REVERT: F 183 GLU cc_start: 0.5165 (tt0) cc_final: 0.4518 (tt0) REVERT: F 192 ASP cc_start: 0.8853 (m-30) cc_final: 0.8635 (t0) REVERT: F 225 MET cc_start: 0.8277 (mmp) cc_final: 0.7714 (mmp) REVERT: F 336 ASP cc_start: 0.7746 (m-30) cc_final: 0.7228 (t0) REVERT: F 381 TYR cc_start: 0.7468 (m-80) cc_final: 0.6846 (m-80) REVERT: f 133 MET cc_start: 0.4949 (ptt) cc_final: 0.4565 (ttp) REVERT: f 275 MET cc_start: 0.6268 (ttp) cc_final: 0.5441 (ttm) REVERT: f 321 MET cc_start: 0.0301 (mmp) cc_final: -0.0276 (mtm) REVERT: f 505 MET cc_start: 0.2772 (ptm) cc_final: 0.2508 (ppp) REVERT: f 512 MET cc_start: -0.0028 (tpt) cc_final: -0.1296 (ptp) REVERT: f 630 ASP cc_start: 0.3554 (t0) cc_final: 0.3294 (t0) REVERT: f 636 ASP cc_start: 0.5545 (p0) cc_final: 0.4646 (m-30) outliers start: 6 outliers final: 4 residues processed: 1317 average time/residue: 0.9025 time to fit residues: 2072.8078 Evaluate side-chains 960 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 955 time to evaluate : 8.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 1201 optimal weight: 20.0000 chunk 140 optimal weight: 8.9990 chunk 710 optimal weight: 6.9990 chunk 910 optimal weight: 8.9990 chunk 705 optimal weight: 8.9990 chunk 1049 optimal weight: 3.9990 chunk 695 optimal weight: 0.0040 chunk 1241 optimal weight: 10.0000 chunk 776 optimal weight: 6.9990 chunk 756 optimal weight: 7.9990 chunk 573 optimal weight: 9.9990 overall best weight: 5.2000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 175 ASN ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 166 GLN ** L 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 172 ASN ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 HIS ** S 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 880 ASN ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 252 ASN ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 178 ASN Z 174 HIS ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 256 GLN ** b 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 221 HIS ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 34 ASN d 96 HIS ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 146 GLN ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 406 ASN ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 353 HIS B 314 ASN ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 50 ASN ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 HIS ** f 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 452 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6950 moved from start: 0.5201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.084 103069 Z= 0.252 Angle : 0.761 13.547 139414 Z= 0.390 Chirality : 0.047 0.347 15898 Planarity : 0.005 0.148 18022 Dihedral : 6.983 142.420 14291 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 20.72 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.97 % Favored : 89.91 % Rotamer: Outliers : 0.07 % Allowed : 1.99 % Favored : 97.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.07), residues: 12934 helix: -0.09 (0.07), residues: 5993 sheet: -0.83 (0.12), residues: 1773 loop : -2.55 (0.08), residues: 5168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP W 80 HIS 0.011 0.001 HIS W 361 PHE 0.036 0.002 PHE f 304 TYR 0.044 0.002 TYR a 156 ARG 0.023 0.001 ARG l 125 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1300 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1292 time to evaluate : 9.029 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: G 34 GLN cc_start: 0.8592 (mt0) cc_final: 0.8283 (mt0) REVERT: G 101 TRP cc_start: 0.8677 (t-100) cc_final: 0.8046 (t-100) REVERT: G 128 ASN cc_start: 0.8605 (t0) cc_final: 0.8170 (p0) REVERT: G 138 MET cc_start: 0.9164 (ttm) cc_final: 0.8302 (tpp) REVERT: G 170 VAL cc_start: 0.8041 (t) cc_final: 0.7810 (m) REVERT: I 25 MET cc_start: 0.9285 (mmp) cc_final: 0.9050 (mmp) REVERT: I 26 GLU cc_start: 0.9319 (mm-30) cc_final: 0.8856 (mt-10) REVERT: I 41 ASP cc_start: 0.8036 (m-30) cc_final: 0.7460 (t0) REVERT: I 151 ASP cc_start: 0.8126 (m-30) cc_final: 0.7882 (t0) REVERT: I 174 MET cc_start: 0.8117 (ttt) cc_final: 0.7812 (mtt) REVERT: J 38 ARG cc_start: 0.8416 (mmm-85) cc_final: 0.7554 (ptt90) REVERT: K 10 ARG cc_start: 0.6166 (mtt-85) cc_final: 0.5323 (mmm160) REVERT: K 29 GLU cc_start: 0.8965 (tp30) cc_final: 0.8406 (tt0) REVERT: K 67 ILE cc_start: 0.9283 (mp) cc_final: 0.9031 (pt) REVERT: K 79 SER cc_start: 0.7449 (t) cc_final: 0.7031 (p) REVERT: L 67 ASP cc_start: 0.8875 (t0) cc_final: 0.8597 (t70) REVERT: L 132 LEU cc_start: 0.8940 (mm) cc_final: 0.8708 (mm) REVERT: L 176 MET cc_start: 0.7661 (ttt) cc_final: 0.7431 (ttm) REVERT: L 190 HIS cc_start: 0.8584 (m90) cc_final: 0.8301 (m90) REVERT: M 75 MET cc_start: 0.8329 (ptp) cc_final: 0.8124 (ptp) REVERT: N 57 ASP cc_start: 0.8901 (t70) cc_final: 0.8646 (t0) REVERT: N 86 MET cc_start: 0.8981 (tpt) cc_final: 0.8727 (tpt) REVERT: N 95 MET cc_start: 0.8472 (tpp) cc_final: 0.7951 (tmm) REVERT: N 119 MET cc_start: 0.7854 (ppp) cc_final: 0.7639 (ppp) REVERT: N 120 MET cc_start: 0.8973 (tmm) cc_final: 0.8129 (tmm) REVERT: N 152 CYS cc_start: 0.8384 (m) cc_final: 0.8056 (m) REVERT: N 164 MET cc_start: 0.8989 (ptp) cc_final: 0.8743 (ptt) REVERT: O 22 GLU cc_start: 0.8844 (tt0) cc_final: 0.8328 (tp30) REVERT: O 86 MET cc_start: 0.8934 (tpp) cc_final: 0.8564 (tpp) REVERT: O 89 ARG cc_start: 0.8885 (tmm160) cc_final: 0.8341 (ttp-110) REVERT: O 172 ASN cc_start: 0.6751 (OUTLIER) cc_final: 0.6306 (p0) REVERT: P 4 MET cc_start: 0.8654 (mmt) cc_final: 0.8146 (mmt) REVERT: P 12 MET cc_start: 0.7698 (ttm) cc_final: 0.7097 (ttm) REVERT: P 33 GLN cc_start: 0.8509 (tt0) cc_final: 0.7671 (tm-30) REVERT: P 67 LEU cc_start: 0.9285 (mm) cc_final: 0.8950 (tt) REVERT: P 88 MET cc_start: 0.8876 (ttp) cc_final: 0.8433 (ttp) REVERT: P 97 GLU cc_start: 0.9088 (tm-30) cc_final: 0.8741 (tm-30) REVERT: P 104 TYR cc_start: 0.9203 (m-80) cc_final: 0.8912 (m-10) REVERT: P 120 PHE cc_start: 0.7688 (t80) cc_final: 0.6672 (t80) REVERT: P 146 MET cc_start: 0.8232 (mtm) cc_final: 0.7516 (ptp) REVERT: P 171 MET cc_start: 0.8975 (tpp) cc_final: 0.8496 (ttm) REVERT: P 204 MET cc_start: 0.7505 (mmm) cc_final: 0.6951 (mmt) REVERT: Q 35 MET cc_start: 0.7924 (mmt) cc_final: 0.7699 (mmt) REVERT: Q 98 TYR cc_start: 0.8070 (m-80) cc_final: 0.7479 (m-80) REVERT: R 32 LYS cc_start: 0.9087 (mtpt) cc_final: 0.8712 (ptpt) REVERT: R 45 MET cc_start: 0.7211 (ttm) cc_final: 0.7006 (ttp) REVERT: R 86 MET cc_start: 0.8926 (mtm) cc_final: 0.8462 (tpt) REVERT: R 97 MET cc_start: 0.7889 (ttp) cc_final: 0.7453 (ttp) REVERT: S 31 GLU cc_start: 0.8497 (tt0) cc_final: 0.7896 (mm-30) REVERT: S 91 MET cc_start: 0.8674 (ttp) cc_final: 0.8306 (tpp) REVERT: S 144 MET cc_start: 0.8558 (mpp) cc_final: 0.8330 (mpp) REVERT: S 150 ASP cc_start: 0.8941 (m-30) cc_final: 0.8718 (m-30) REVERT: T 73 ASP cc_start: 0.9116 (t0) cc_final: 0.8649 (t0) REVERT: T 77 LEU cc_start: 0.8121 (mt) cc_final: 0.7905 (mt) REVERT: T 160 LEU cc_start: 0.8622 (mt) cc_final: 0.8332 (tp) REVERT: U 75 GLU cc_start: 0.7821 (mp0) cc_final: 0.7530 (pm20) REVERT: U 179 TYR cc_start: 0.7017 (p90) cc_final: 0.6515 (p90) REVERT: U 376 MET cc_start: 0.8057 (ptm) cc_final: 0.7686 (ttp) REVERT: U 772 TRP cc_start: 0.5846 (t-100) cc_final: 0.5043 (t-100) REVERT: U 778 PHE cc_start: 0.7666 (m-10) cc_final: 0.7221 (m-10) REVERT: U 793 LYS cc_start: 0.8257 (tttm) cc_final: 0.7754 (mmmt) REVERT: U 799 LYS cc_start: 0.4811 (mtmm) cc_final: 0.4362 (mttm) REVERT: U 894 MET cc_start: 0.5894 (ptp) cc_final: 0.5300 (mtm) REVERT: V 181 TYR cc_start: 0.7262 (m-80) cc_final: 0.6969 (m-80) REVERT: V 397 ARG cc_start: 0.7358 (ptp-110) cc_final: 0.6828 (ptt180) REVERT: V 400 HIS cc_start: 0.8037 (t70) cc_final: 0.7834 (t70) REVERT: W 80 TRP cc_start: 0.6618 (m-90) cc_final: 0.6265 (m-90) REVERT: W 99 GLN cc_start: 0.7248 (pt0) cc_final: 0.6910 (pm20) REVERT: W 117 ASP cc_start: 0.8421 (m-30) cc_final: 0.7923 (t0) REVERT: W 125 ILE cc_start: 0.7474 (tp) cc_final: 0.7185 (pt) REVERT: W 130 MET cc_start: 0.7863 (mpp) cc_final: 0.7374 (mpp) REVERT: W 222 LEU cc_start: 0.7476 (tp) cc_final: 0.6827 (pp) REVERT: W 366 MET cc_start: 0.6317 (tpp) cc_final: 0.6073 (tpt) REVERT: W 370 TYR cc_start: 0.7809 (m-10) cc_final: 0.7449 (m-80) REVERT: W 387 ASP cc_start: 0.7396 (t0) cc_final: 0.6759 (m-30) REVERT: W 436 MET cc_start: 0.9360 (tpp) cc_final: 0.9007 (tmm) REVERT: Y 194 PHE cc_start: 0.7342 (t80) cc_final: 0.7105 (t80) REVERT: Y 199 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8877 (mt-10) REVERT: Y 321 GLU cc_start: 0.8291 (pt0) cc_final: 0.8091 (pt0) REVERT: Y 389 MET cc_start: 0.4275 (ttm) cc_final: 0.3847 (mtm) REVERT: Z 61 ASP cc_start: 0.7071 (m-30) cc_final: 0.6332 (p0) REVERT: Z 231 GLN cc_start: 0.8174 (tp40) cc_final: 0.7942 (tp40) REVERT: a 31 LYS cc_start: 0.8607 (mmtt) cc_final: 0.8327 (mtpt) REVERT: a 278 MET cc_start: 0.7056 (tpt) cc_final: 0.6843 (tpt) REVERT: a 280 MET cc_start: 0.7710 (tpt) cc_final: 0.7256 (mmm) REVERT: a 284 ARG cc_start: 0.6611 (mmt-90) cc_final: 0.6097 (mtp-110) REVERT: b 16 MET cc_start: 0.6401 (tpp) cc_final: 0.5315 (mmm) REVERT: b 70 ARG cc_start: 0.8257 (ttm110) cc_final: 0.7890 (mmm160) REVERT: c 54 MET cc_start: 0.6057 (pmm) cc_final: 0.5463 (tpt) REVERT: c 57 MET cc_start: 0.8817 (ptp) cc_final: 0.8601 (ptp) REVERT: c 104 ARG cc_start: 0.7308 (ttp-110) cc_final: 0.7029 (ttp-110) REVERT: c 260 GLU cc_start: 0.8969 (mt-10) cc_final: 0.8522 (mm-30) REVERT: c 262 GLU cc_start: 0.8105 (tp30) cc_final: 0.7766 (tt0) REVERT: d 1 MET cc_start: 0.5658 (mmm) cc_final: 0.5199 (tpt) REVERT: d 75 MET cc_start: 0.6985 (mmp) cc_final: 0.6758 (mmp) REVERT: d 117 THR cc_start: 0.6115 (t) cc_final: 0.5872 (p) REVERT: d 144 MET cc_start: 0.5136 (tpp) cc_final: 0.4663 (tpp) REVERT: d 170 LEU cc_start: 0.8105 (tt) cc_final: 0.7641 (mt) REVERT: d 195 THR cc_start: 0.5559 (m) cc_final: 0.5173 (m) REVERT: e 48 VAL cc_start: 0.6548 (t) cc_final: 0.6254 (t) REVERT: e 52 PHE cc_start: 0.3647 (m-10) cc_final: 0.3379 (m-80) REVERT: g 131 MET cc_start: 0.8170 (mtp) cc_final: 0.7870 (mtp) REVERT: h 171 LYS cc_start: 0.8205 (mmpt) cc_final: 0.7597 (mtpt) REVERT: i 147 LEU cc_start: 0.8613 (tp) cc_final: 0.8191 (tt) REVERT: j 60 ARG cc_start: 0.7159 (mtt180) cc_final: 0.6643 (mpt-90) REVERT: j 71 MET cc_start: 0.8030 (tpt) cc_final: 0.7679 (tpt) REVERT: j 73 PHE cc_start: 0.8710 (p90) cc_final: 0.7858 (p90) REVERT: j 90 GLU cc_start: 0.8488 (mm-30) cc_final: 0.8241 (mm-30) REVERT: j 110 TYR cc_start: 0.8301 (t80) cc_final: 0.7953 (t80) REVERT: k 78 MET cc_start: 0.7819 (ppp) cc_final: 0.7266 (ppp) REVERT: l 92 CYS cc_start: 0.8811 (m) cc_final: 0.8532 (m) REVERT: l 139 ASP cc_start: 0.8720 (m-30) cc_final: 0.8510 (m-30) REVERT: l 159 MET cc_start: 0.7890 (tpp) cc_final: 0.7639 (tpp) REVERT: m 24 GLU cc_start: 0.9401 (mm-30) cc_final: 0.8721 (tm-30) REVERT: m 68 ASN cc_start: 0.8388 (p0) cc_final: 0.8126 (p0) REVERT: m 198 TYR cc_start: 0.7524 (t80) cc_final: 0.7283 (t80) REVERT: m 218 GLU cc_start: 0.8656 (tm-30) cc_final: 0.8402 (tp30) REVERT: m 237 LYS cc_start: 0.8804 (mmmt) cc_final: 0.8406 (pptt) REVERT: m 244 LYS cc_start: 0.6855 (pttm) cc_final: 0.6159 (mttp) REVERT: n 4 MET cc_start: 0.9140 (ttt) cc_final: 0.8350 (mmm) REVERT: n 32 ASP cc_start: 0.7892 (m-30) cc_final: 0.7336 (p0) REVERT: n 57 ASP cc_start: 0.9553 (m-30) cc_final: 0.9347 (m-30) REVERT: n 95 MET cc_start: 0.7456 (tpp) cc_final: 0.6834 (tpt) REVERT: n 116 MET cc_start: 0.8286 (ttt) cc_final: 0.7992 (ttt) REVERT: o 86 MET cc_start: 0.9098 (ttt) cc_final: 0.8877 (tmm) REVERT: p 12 MET cc_start: 0.7856 (mtp) cc_final: 0.7443 (mtp) REVERT: p 45 MET cc_start: 0.7907 (mmm) cc_final: 0.7318 (mtt) REVERT: p 88 MET cc_start: 0.8604 (ttt) cc_final: 0.8231 (ttp) REVERT: p 90 MET cc_start: 0.8992 (tpp) cc_final: 0.8430 (tpt) REVERT: p 95 LEU cc_start: 0.8959 (mm) cc_final: 0.8695 (mp) REVERT: p 171 MET cc_start: 0.9455 (tpp) cc_final: 0.8235 (tpp) REVERT: q 1 MET cc_start: 0.7356 (tmm) cc_final: 0.6586 (tmm) REVERT: r 41 LEU cc_start: 0.8791 (mt) cc_final: 0.8565 (mt) REVERT: r 52 CYS cc_start: 0.9166 (m) cc_final: 0.8495 (m) REVERT: r 97 MET cc_start: 0.7108 (tmm) cc_final: 0.6035 (tmm) REVERT: r 139 MET cc_start: 0.8837 (tmm) cc_final: 0.8626 (tmm) REVERT: s 92 LEU cc_start: 0.9012 (tp) cc_final: 0.8692 (tt) REVERT: t 26 MET cc_start: 0.8021 (ttm) cc_final: 0.7536 (ttm) REVERT: t 110 MET cc_start: 0.8391 (mmm) cc_final: 0.8128 (mmm) REVERT: t 126 ASP cc_start: 0.8303 (t0) cc_final: 0.7912 (t70) REVERT: t 206 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7352 (mt-10) REVERT: t 208 ASN cc_start: 0.8617 (t0) cc_final: 0.7507 (p0) REVERT: X 148 HIS cc_start: 0.7243 (m170) cc_final: 0.6901 (m90) REVERT: X 201 TYR cc_start: 0.6320 (m-80) cc_final: 0.5698 (m-80) REVERT: X 309 TYR cc_start: 0.7466 (m-10) cc_final: 0.6196 (p90) REVERT: A 138 MET cc_start: 0.8313 (mtp) cc_final: 0.7894 (mtp) REVERT: A 252 GLU cc_start: 0.8504 (tp30) cc_final: 0.7906 (tp30) REVERT: A 259 GLU cc_start: 0.8295 (mp0) cc_final: 0.7294 (mp0) REVERT: A 301 GLU cc_start: 0.8373 (tp30) cc_final: 0.7992 (tp30) REVERT: A 332 MET cc_start: 0.7214 (mmp) cc_final: 0.6943 (mmm) REVERT: A 355 PHE cc_start: 0.8063 (m-80) cc_final: 0.7587 (m-80) REVERT: B 130 GLU cc_start: 0.7853 (mp0) cc_final: 0.7560 (mp0) REVERT: B 142 ASP cc_start: 0.8302 (m-30) cc_final: 0.7934 (m-30) REVERT: B 350 LYS cc_start: 0.6976 (mppt) cc_final: 0.6054 (ttmt) REVERT: B 405 MET cc_start: 0.7973 (mmm) cc_final: 0.7434 (mtt) REVERT: C 139 MET cc_start: 0.8861 (mtt) cc_final: 0.8523 (mmt) REVERT: C 187 LEU cc_start: 0.8533 (tp) cc_final: 0.7971 (mm) REVERT: C 248 MET cc_start: 0.7451 (mtp) cc_final: 0.7122 (mtp) REVERT: C 273 MET cc_start: 0.9215 (ttp) cc_final: 0.8617 (tpt) REVERT: C 313 ARG cc_start: 0.7486 (mmm160) cc_final: 0.7181 (mtt180) REVERT: D 152 MET cc_start: 0.7267 (mmm) cc_final: 0.6990 (mmt) REVERT: D 296 MET cc_start: 0.7852 (tpp) cc_final: 0.7256 (tpp) REVERT: D 322 LEU cc_start: 0.8271 (tt) cc_final: 0.7929 (pp) REVERT: D 339 ARG cc_start: 0.7919 (mtm110) cc_final: 0.7604 (mmt180) REVERT: D 376 ASN cc_start: 0.8074 (t0) cc_final: 0.7534 (p0) REVERT: E 232 MET cc_start: 0.8784 (mtp) cc_final: 0.8572 (mtp) REVERT: E 258 MET cc_start: 0.8618 (mmm) cc_final: 0.8415 (mpp) REVERT: F 183 GLU cc_start: 0.5121 (tt0) cc_final: 0.4480 (tt0) REVERT: F 192 ASP cc_start: 0.8848 (m-30) cc_final: 0.8613 (t0) REVERT: F 225 MET cc_start: 0.8242 (mmp) cc_final: 0.7979 (mmp) REVERT: F 336 ASP cc_start: 0.7724 (m-30) cc_final: 0.7200 (t0) REVERT: f 133 MET cc_start: 0.5218 (ptt) cc_final: 0.4799 (ttp) REVERT: f 321 MET cc_start: 0.0337 (mmp) cc_final: -0.0276 (mtm) REVERT: f 512 MET cc_start: -0.0180 (tpt) cc_final: -0.1397 (ptp) REVERT: f 636 ASP cc_start: 0.5664 (p0) cc_final: 0.4548 (m-30) outliers start: 8 outliers final: 4 residues processed: 1299 average time/residue: 0.8857 time to fit residues: 2011.2543 Evaluate side-chains 951 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 946 time to evaluate : 8.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 768 optimal weight: 9.9990 chunk 495 optimal weight: 10.0000 chunk 741 optimal weight: 10.0000 chunk 373 optimal weight: 0.0670 chunk 243 optimal weight: 10.0000 chunk 240 optimal weight: 6.9990 chunk 789 optimal weight: 8.9990 chunk 845 optimal weight: 0.7980 chunk 613 optimal weight: 20.0000 chunk 115 optimal weight: 20.0000 chunk 975 optimal weight: 0.0010 overall best weight: 3.3728 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 150 GLN H 166 ASN H 169 ASN H 189 HIS I 30 HIS ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 175 ASN K 23 GLN O 172 ASN ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 HIS S 108 ASN ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN ** U 525 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 880 ASN ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 252 ASN ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 178 ASN Z 24 ASN Z 174 HIS ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 256 GLN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 34 ASN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 146 GLN ** i 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 110 HIS ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 131 GLN ** t 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 108 ASN X 213 GLN X 406 ASN A 165 GLN ** A 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 314 ASN ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6930 moved from start: 0.5385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 103069 Z= 0.211 Angle : 0.739 13.548 139414 Z= 0.377 Chirality : 0.047 0.397 15898 Planarity : 0.005 0.219 18022 Dihedral : 6.844 137.113 14291 Min Nonbonded Distance : 1.988 Molprobity Statistics. All-atom Clashscore : 19.19 Ramachandran Plot: Outliers : 0.12 % Allowed : 9.22 % Favored : 90.67 % Rotamer: Outliers : 0.07 % Allowed : 1.30 % Favored : 98.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.09 % 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: -1.57 (0.07), residues: 12934 helix: 0.06 (0.07), residues: 5999 sheet: -0.77 (0.12), residues: 1790 loop : -2.47 (0.08), residues: 5145 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP W 80 HIS 0.015 0.001 HIS f 301 PHE 0.065 0.002 PHE f 675 TYR 0.064 0.002 TYR B 259 ARG 0.019 0.001 ARG V 345 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1317 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1309 time to evaluate : 9.034 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: G 34 GLN cc_start: 0.8537 (mt0) cc_final: 0.8234 (mt0) REVERT: G 101 TRP cc_start: 0.8630 (t-100) cc_final: 0.8026 (t-100) REVERT: G 128 ASN cc_start: 0.8579 (t0) cc_final: 0.8133 (p0) REVERT: G 159 TYR cc_start: 0.7443 (t80) cc_final: 0.7158 (t80) REVERT: G 170 VAL cc_start: 0.8038 (t) cc_final: 0.7783 (m) REVERT: I 25 MET cc_start: 0.9250 (mmp) cc_final: 0.9042 (mmp) REVERT: I 26 GLU cc_start: 0.9231 (mm-30) cc_final: 0.8838 (mt-10) REVERT: I 41 ASP cc_start: 0.8002 (m-30) cc_final: 0.7469 (t0) REVERT: I 151 ASP cc_start: 0.8144 (m-30) cc_final: 0.7911 (t0) REVERT: I 174 MET cc_start: 0.8114 (ttt) cc_final: 0.7906 (mtt) REVERT: J 38 ARG cc_start: 0.8441 (mmm-85) cc_final: 0.7468 (ptt90) REVERT: K 10 ARG cc_start: 0.6078 (mtt-85) cc_final: 0.5220 (mmm160) REVERT: K 29 GLU cc_start: 0.8830 (tp30) cc_final: 0.8327 (tt0) REVERT: K 67 ILE cc_start: 0.9285 (mp) cc_final: 0.9021 (pt) REVERT: K 79 SER cc_start: 0.7425 (t) cc_final: 0.6404 (p) REVERT: L 67 ASP cc_start: 0.8871 (t0) cc_final: 0.8589 (t70) REVERT: L 132 LEU cc_start: 0.8900 (mm) cc_final: 0.8689 (mm) REVERT: L 176 MET cc_start: 0.7659 (ttt) cc_final: 0.7364 (ttm) REVERT: L 190 HIS cc_start: 0.8490 (m90) cc_final: 0.8190 (m90) REVERT: N 57 ASP cc_start: 0.8887 (t70) cc_final: 0.8647 (t0) REVERT: N 86 MET cc_start: 0.9012 (tpt) cc_final: 0.8738 (tpt) REVERT: N 95 MET cc_start: 0.8440 (tpp) cc_final: 0.7973 (tmm) REVERT: N 119 MET cc_start: 0.8165 (ppp) cc_final: 0.7754 (ppp) REVERT: N 120 MET cc_start: 0.8908 (tmm) cc_final: 0.8062 (tmm) REVERT: N 152 CYS cc_start: 0.8402 (m) cc_final: 0.7306 (m) REVERT: N 164 MET cc_start: 0.8955 (ptp) cc_final: 0.8742 (ptt) REVERT: O 22 GLU cc_start: 0.8792 (tt0) cc_final: 0.8380 (tp30) REVERT: O 86 MET cc_start: 0.8991 (tpp) cc_final: 0.8632 (tpp) REVERT: O 89 ARG cc_start: 0.8872 (tmm160) cc_final: 0.8297 (ttp-110) REVERT: O 172 ASN cc_start: 0.6819 (OUTLIER) cc_final: 0.6399 (p0) REVERT: P 12 MET cc_start: 0.7659 (ttm) cc_final: 0.7047 (ttm) REVERT: P 33 GLN cc_start: 0.8522 (tt0) cc_final: 0.7669 (tm-30) REVERT: P 67 LEU cc_start: 0.9292 (mm) cc_final: 0.8826 (pp) REVERT: P 88 MET cc_start: 0.8867 (ttp) cc_final: 0.8486 (ttp) REVERT: P 97 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8722 (tm-30) REVERT: P 104 TYR cc_start: 0.9201 (m-80) cc_final: 0.8901 (m-10) REVERT: P 120 PHE cc_start: 0.7634 (t80) cc_final: 0.5896 (t80) REVERT: P 146 MET cc_start: 0.8079 (mtm) cc_final: 0.7468 (ptp) REVERT: P 171 MET cc_start: 0.8931 (tpp) cc_final: 0.8445 (ttm) REVERT: P 204 MET cc_start: 0.7518 (mmm) cc_final: 0.7314 (mmt) REVERT: Q 35 MET cc_start: 0.7851 (mmt) cc_final: 0.7614 (mmt) REVERT: R 32 LYS cc_start: 0.9064 (mtpt) cc_final: 0.8671 (ptpt) REVERT: R 45 MET cc_start: 0.7167 (ttm) cc_final: 0.6940 (ttp) REVERT: R 86 MET cc_start: 0.8940 (mtm) cc_final: 0.8493 (tpt) REVERT: S 31 GLU cc_start: 0.8531 (tt0) cc_final: 0.7976 (mm-30) REVERT: S 33 PHE cc_start: 0.8630 (m-80) cc_final: 0.8357 (m-10) REVERT: S 144 MET cc_start: 0.8544 (mpp) cc_final: 0.8328 (mpp) REVERT: S 150 ASP cc_start: 0.8927 (m-30) cc_final: 0.8712 (m-30) REVERT: S 179 PHE cc_start: 0.7130 (m-80) cc_final: 0.6831 (m-10) REVERT: T 73 ASP cc_start: 0.9135 (t0) cc_final: 0.8672 (t0) REVERT: T 77 LEU cc_start: 0.8114 (mt) cc_final: 0.7865 (mt) REVERT: T 160 LEU cc_start: 0.8545 (mt) cc_final: 0.8292 (tp) REVERT: T 164 GLU cc_start: 0.8483 (pt0) cc_final: 0.8229 (pt0) REVERT: U 75 GLU cc_start: 0.7816 (mp0) cc_final: 0.7587 (pm20) REVERT: U 179 TYR cc_start: 0.6917 (p90) cc_final: 0.6391 (p90) REVERT: U 240 ASP cc_start: 0.8565 (t0) cc_final: 0.8359 (t70) REVERT: U 376 MET cc_start: 0.7983 (ptm) cc_final: 0.7693 (ttp) REVERT: U 390 LEU cc_start: 0.7924 (mp) cc_final: 0.7592 (tt) REVERT: U 588 MET cc_start: 0.8372 (mtt) cc_final: 0.8082 (mtp) REVERT: U 772 TRP cc_start: 0.5547 (t-100) cc_final: 0.4903 (t-100) REVERT: U 778 PHE cc_start: 0.7614 (m-10) cc_final: 0.7183 (m-10) REVERT: U 793 LYS cc_start: 0.8225 (tttm) cc_final: 0.7740 (mmmt) REVERT: U 799 LYS cc_start: 0.4762 (mtmm) cc_final: 0.4322 (mttm) REVERT: U 894 MET cc_start: 0.5883 (ptp) cc_final: 0.5281 (mtm) REVERT: V 181 TYR cc_start: 0.7317 (m-80) cc_final: 0.7025 (m-80) REVERT: V 229 SER cc_start: 0.7964 (t) cc_final: 0.7624 (p) REVERT: V 397 ARG cc_start: 0.7345 (ptp-110) cc_final: 0.6836 (ptt180) REVERT: W 73 MET cc_start: 0.7638 (tmm) cc_final: 0.7194 (tpp) REVERT: W 80 TRP cc_start: 0.6496 (m-90) cc_final: 0.6049 (m-90) REVERT: W 99 GLN cc_start: 0.7266 (pt0) cc_final: 0.6938 (pm20) REVERT: W 117 ASP cc_start: 0.8436 (m-30) cc_final: 0.7901 (t0) REVERT: W 125 ILE cc_start: 0.7493 (tp) cc_final: 0.7209 (pt) REVERT: W 130 MET cc_start: 0.7825 (mpp) cc_final: 0.7340 (mpp) REVERT: W 222 LEU cc_start: 0.7495 (tp) cc_final: 0.6825 (pp) REVERT: W 227 TYR cc_start: 0.7160 (m-80) cc_final: 0.6906 (m-80) REVERT: W 366 MET cc_start: 0.6374 (tpp) cc_final: 0.5878 (tpt) REVERT: W 370 TYR cc_start: 0.7824 (m-10) cc_final: 0.7535 (m-80) REVERT: W 387 ASP cc_start: 0.7449 (t0) cc_final: 0.6738 (m-30) REVERT: W 436 MET cc_start: 0.9358 (tpp) cc_final: 0.9016 (tmm) REVERT: Y 199 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8878 (mt-10) REVERT: Y 389 MET cc_start: 0.4442 (ttm) cc_final: 0.3980 (mtm) REVERT: Z 61 ASP cc_start: 0.7104 (m-30) cc_final: 0.6381 (p0) REVERT: Z 78 MET cc_start: 0.7706 (mmm) cc_final: 0.7356 (mmm) REVERT: Z 112 MET cc_start: 0.8310 (ptm) cc_final: 0.8071 (ppp) REVERT: Z 231 GLN cc_start: 0.8395 (tp40) cc_final: 0.8093 (tp-100) REVERT: a 31 LYS cc_start: 0.8623 (mmtt) cc_final: 0.8333 (mtpt) REVERT: a 278 MET cc_start: 0.7122 (tpt) cc_final: 0.6895 (tpt) REVERT: a 280 MET cc_start: 0.7722 (tpt) cc_final: 0.7363 (mmm) REVERT: a 284 ARG cc_start: 0.6613 (mmt-90) cc_final: 0.6073 (mtp-110) REVERT: b 16 MET cc_start: 0.6496 (tpp) cc_final: 0.5344 (mmm) REVERT: b 70 ARG cc_start: 0.8272 (ttm110) cc_final: 0.7860 (mmm160) REVERT: c 54 MET cc_start: 0.5946 (pmm) cc_final: 0.5577 (tpp) REVERT: c 97 ASP cc_start: 0.9064 (t0) cc_final: 0.8733 (p0) REVERT: c 260 GLU cc_start: 0.8955 (mt-10) cc_final: 0.8458 (mm-30) REVERT: c 262 GLU cc_start: 0.8120 (tp30) cc_final: 0.7772 (tt0) REVERT: d 1 MET cc_start: 0.5567 (mmm) cc_final: 0.4975 (tpt) REVERT: d 75 MET cc_start: 0.7032 (mmp) cc_final: 0.6808 (mmp) REVERT: d 117 THR cc_start: 0.6211 (t) cc_final: 0.5971 (p) REVERT: d 144 MET cc_start: 0.5131 (tpp) cc_final: 0.4661 (tpp) REVERT: d 170 LEU cc_start: 0.8112 (tt) cc_final: 0.7634 (mt) REVERT: d 195 THR cc_start: 0.5559 (m) cc_final: 0.5146 (m) REVERT: e 48 VAL cc_start: 0.6725 (t) cc_final: 0.6299 (t) REVERT: g 113 MET cc_start: 0.7155 (mmt) cc_final: 0.6446 (mmm) REVERT: g 131 MET cc_start: 0.8166 (mtp) cc_final: 0.7870 (mtp) REVERT: g 236 ASP cc_start: 0.8860 (t70) cc_final: 0.8182 (p0) REVERT: h 171 LYS cc_start: 0.8249 (mmpt) cc_final: 0.7617 (mtmm) REVERT: i 4 ARG cc_start: 0.6974 (ptt-90) cc_final: 0.6714 (mmt180) REVERT: i 98 LEU cc_start: 0.8486 (tp) cc_final: 0.7976 (mt) REVERT: i 147 LEU cc_start: 0.8592 (tp) cc_final: 0.8165 (tt) REVERT: i 209 GLU cc_start: 0.7947 (mp0) cc_final: 0.7746 (pt0) REVERT: j 60 ARG cc_start: 0.7155 (mtt180) cc_final: 0.6647 (mpt-90) REVERT: j 71 MET cc_start: 0.7971 (tpt) cc_final: 0.7692 (tpt) REVERT: j 73 PHE cc_start: 0.8615 (p90) cc_final: 0.7822 (p90) REVERT: j 90 GLU cc_start: 0.8480 (mm-30) cc_final: 0.8189 (mm-30) REVERT: j 110 TYR cc_start: 0.8292 (t80) cc_final: 0.7953 (t80) REVERT: k 78 MET cc_start: 0.7798 (ppp) cc_final: 0.7190 (ppp) REVERT: k 107 MET cc_start: 0.7700 (tpt) cc_final: 0.7406 (tpt) REVERT: l 74 ILE cc_start: 0.9319 (pt) cc_final: 0.9047 (mp) REVERT: l 92 CYS cc_start: 0.8758 (m) cc_final: 0.8486 (m) REVERT: l 122 ARG cc_start: 0.8673 (ptp90) cc_final: 0.8294 (ttp80) REVERT: l 139 ASP cc_start: 0.8745 (m-30) cc_final: 0.8542 (m-30) REVERT: l 159 MET cc_start: 0.7906 (tpp) cc_final: 0.7655 (tpp) REVERT: m 24 GLU cc_start: 0.9401 (mm-30) cc_final: 0.8753 (tm-30) REVERT: m 68 ASN cc_start: 0.8446 (p0) cc_final: 0.7776 (p0) REVERT: m 117 MET cc_start: 0.8069 (mmp) cc_final: 0.7749 (mmm) REVERT: m 183 GLU cc_start: 0.7721 (mp0) cc_final: 0.7258 (tp30) REVERT: m 198 TYR cc_start: 0.7618 (t80) cc_final: 0.7377 (t80) REVERT: m 218 GLU cc_start: 0.8643 (tm-30) cc_final: 0.8377 (tp30) REVERT: m 237 LYS cc_start: 0.8822 (mmmt) cc_final: 0.8425 (pptt) REVERT: m 244 LYS cc_start: 0.6899 (pttm) cc_final: 0.6168 (mttp) REVERT: n 4 MET cc_start: 0.9165 (ttt) cc_final: 0.8359 (mmt) REVERT: n 32 ASP cc_start: 0.7895 (m-30) cc_final: 0.7309 (p0) REVERT: n 95 MET cc_start: 0.7488 (tpp) cc_final: 0.6807 (tpt) REVERT: n 116 MET cc_start: 0.8350 (ttt) cc_final: 0.8028 (ttt) REVERT: o 43 CYS cc_start: 0.7365 (t) cc_final: 0.7103 (t) REVERT: o 84 LYS cc_start: 0.9376 (ttpp) cc_final: 0.9064 (ttmm) REVERT: p 12 MET cc_start: 0.7780 (mtp) cc_final: 0.7394 (mtp) REVERT: p 45 MET cc_start: 0.7917 (mmm) cc_final: 0.7309 (mtt) REVERT: p 88 MET cc_start: 0.8583 (ttt) cc_final: 0.8202 (ttp) REVERT: p 90 MET cc_start: 0.8996 (tpp) cc_final: 0.8444 (tpt) REVERT: p 95 LEU cc_start: 0.8952 (mm) cc_final: 0.8705 (mp) REVERT: p 106 GLU cc_start: 0.6305 (tt0) cc_final: 0.5974 (tt0) REVERT: p 171 MET cc_start: 0.9453 (tpp) cc_final: 0.8185 (tpp) REVERT: q 1 MET cc_start: 0.7313 (tmm) cc_final: 0.6520 (tmm) REVERT: r 52 CYS cc_start: 0.9183 (m) cc_final: 0.8531 (m) REVERT: r 97 MET cc_start: 0.7117 (tmm) cc_final: 0.5970 (tmm) REVERT: r 139 MET cc_start: 0.8820 (tmm) cc_final: 0.8575 (tmm) REVERT: s 92 LEU cc_start: 0.8912 (tp) cc_final: 0.8678 (tt) REVERT: s 206 GLU cc_start: 0.8281 (tt0) cc_final: 0.8079 (tt0) REVERT: t 26 MET cc_start: 0.8077 (ttm) cc_final: 0.7576 (ttm) REVERT: t 110 MET cc_start: 0.8317 (mmm) cc_final: 0.8068 (mmm) REVERT: t 206 GLU cc_start: 0.7580 (mt-10) cc_final: 0.7354 (mt-10) REVERT: t 208 ASN cc_start: 0.8580 (t0) cc_final: 0.7516 (p0) REVERT: X 148 HIS cc_start: 0.7291 (m170) cc_final: 0.6950 (m90) REVERT: X 309 TYR cc_start: 0.7659 (m-10) cc_final: 0.6164 (p90) REVERT: X 401 LEU cc_start: 0.9361 (mm) cc_final: 0.8835 (mm) REVERT: A 138 MET cc_start: 0.8343 (mtp) cc_final: 0.7955 (mtp) REVERT: A 301 GLU cc_start: 0.8388 (tp30) cc_final: 0.7964 (tp30) REVERT: A 332 MET cc_start: 0.7201 (mmp) cc_final: 0.6953 (mmm) REVERT: A 355 PHE cc_start: 0.8080 (m-80) cc_final: 0.7617 (m-80) REVERT: A 429 TYR cc_start: 0.7133 (p90) cc_final: 0.6758 (p90) REVERT: B 130 GLU cc_start: 0.7867 (mp0) cc_final: 0.7598 (mp0) REVERT: B 142 ASP cc_start: 0.8258 (m-30) cc_final: 0.7881 (m-30) REVERT: B 372 MET cc_start: 0.6950 (ttm) cc_final: 0.6592 (tpp) REVERT: B 405 MET cc_start: 0.7943 (mmm) cc_final: 0.7394 (mtt) REVERT: C 138 MET cc_start: 0.8291 (mpp) cc_final: 0.8060 (mpp) REVERT: C 139 MET cc_start: 0.8864 (mtt) cc_final: 0.8573 (mmt) REVERT: C 187 LEU cc_start: 0.8467 (tp) cc_final: 0.7978 (mm) REVERT: C 248 MET cc_start: 0.7887 (mtp) cc_final: 0.7500 (mtp) REVERT: C 273 MET cc_start: 0.9281 (ttp) cc_final: 0.8900 (tpt) REVERT: C 293 MET cc_start: 0.7574 (ttm) cc_final: 0.6859 (ttp) REVERT: C 313 ARG cc_start: 0.7442 (mmm160) cc_final: 0.7135 (mtt180) REVERT: C 336 MET cc_start: 0.4457 (mmm) cc_final: 0.4090 (mmm) REVERT: D 152 MET cc_start: 0.7299 (mmm) cc_final: 0.6968 (mmt) REVERT: D 238 LYS cc_start: 0.7848 (mmpt) cc_final: 0.6240 (tmtt) REVERT: D 296 MET cc_start: 0.7911 (tpp) cc_final: 0.7272 (tpp) REVERT: D 322 LEU cc_start: 0.8345 (tt) cc_final: 0.8047 (pp) REVERT: D 339 ARG cc_start: 0.7873 (mtm110) cc_final: 0.7644 (mmt180) REVERT: D 376 ASN cc_start: 0.8022 (t0) cc_final: 0.7512 (p0) REVERT: F 183 GLU cc_start: 0.5146 (tt0) cc_final: 0.4535 (tt0) REVERT: F 192 ASP cc_start: 0.8830 (m-30) cc_final: 0.8617 (t0) REVERT: F 225 MET cc_start: 0.8221 (mmp) cc_final: 0.7936 (mmp) REVERT: F 336 ASP cc_start: 0.7652 (m-30) cc_final: 0.7201 (t0) REVERT: f 133 MET cc_start: 0.5154 (ptt) cc_final: 0.4857 (ttp) REVERT: f 321 MET cc_start: 0.0235 (mmp) cc_final: -0.0286 (mtm) REVERT: f 512 MET cc_start: -0.0170 (tpt) cc_final: -0.1458 (ptp) REVERT: f 636 ASP cc_start: 0.5484 (p0) cc_final: 0.4436 (m-30) outliers start: 8 outliers final: 4 residues processed: 1316 average time/residue: 0.8764 time to fit residues: 2015.4066 Evaluate side-chains 963 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 958 time to evaluate : 8.828 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 1129 optimal weight: 6.9990 chunk 1189 optimal weight: 8.9990 chunk 1085 optimal weight: 10.0000 chunk 1156 optimal weight: 20.0000 chunk 1188 optimal weight: 9.9990 chunk 696 optimal weight: 40.0000 chunk 503 optimal weight: 0.3980 chunk 908 optimal weight: 10.0000 chunk 355 optimal weight: 5.9990 chunk 1045 optimal weight: 6.9990 chunk 1094 optimal weight: 5.9990 overall best weight: 5.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 155 HIS M 110 HIS O 172 ASN O 193 ASN P 93 ASN ** Q 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 2 GLN ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 421 GLN U 880 ASN ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 252 ASN V 260 HIS ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 456 GLN Y 178 ASN Z 174 HIS ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 256 GLN ** Z 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 34 ASN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 175 ASN ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 162 GLN s 77 HIS s 131 GLN ** t 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 406 ASN ** A 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 218 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6955 moved from start: 0.5642 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 103069 Z= 0.256 Angle : 0.772 17.946 139414 Z= 0.395 Chirality : 0.048 0.425 15898 Planarity : 0.005 0.181 18022 Dihedral : 6.857 130.579 14291 Min Nonbonded Distance : 1.914 Molprobity Statistics. All-atom Clashscore : 21.05 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.92 % Favored : 89.97 % Rotamer: Outliers : 0.07 % Allowed : 0.86 % Favored : 99.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.62 (0.07), residues: 12934 helix: 0.01 (0.07), residues: 6031 sheet: -0.80 (0.12), residues: 1795 loop : -2.51 (0.08), residues: 5108 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.002 TRP X 225 HIS 0.015 0.001 HIS f 301 PHE 0.045 0.002 PHE e 52 TYR 0.056 0.002 TYR a 156 ARG 0.016 0.001 ARG A 258 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1258 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1250 time to evaluate : 9.100 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: G 101 TRP cc_start: 0.8655 (t-100) cc_final: 0.7946 (t-100) REVERT: G 128 ASN cc_start: 0.8622 (t0) cc_final: 0.7991 (p0) REVERT: G 131 MET cc_start: 0.7212 (ttt) cc_final: 0.6671 (ppp) REVERT: G 170 VAL cc_start: 0.8045 (t) cc_final: 0.7774 (m) REVERT: I 25 MET cc_start: 0.9277 (mmp) cc_final: 0.9058 (mmp) REVERT: I 26 GLU cc_start: 0.9301 (mm-30) cc_final: 0.8821 (mt-10) REVERT: I 41 ASP cc_start: 0.8036 (m-30) cc_final: 0.7465 (t0) REVERT: I 151 ASP cc_start: 0.8138 (m-30) cc_final: 0.7904 (t0) REVERT: I 174 MET cc_start: 0.8120 (ttt) cc_final: 0.7806 (mtt) REVERT: K 10 ARG cc_start: 0.6393 (mtt-85) cc_final: 0.5408 (mmm160) REVERT: K 29 GLU cc_start: 0.8859 (tp30) cc_final: 0.8337 (tt0) REVERT: K 67 ILE cc_start: 0.9281 (mp) cc_final: 0.8709 (tp) REVERT: K 79 SER cc_start: 0.7367 (t) cc_final: 0.6967 (p) REVERT: L 67 ASP cc_start: 0.8812 (t0) cc_final: 0.8591 (t70) REVERT: L 176 MET cc_start: 0.7667 (ttt) cc_final: 0.7435 (ttm) REVERT: L 190 HIS cc_start: 0.8519 (m90) cc_final: 0.8260 (m90) REVERT: L 227 ASP cc_start: 0.8766 (m-30) cc_final: 0.7931 (p0) REVERT: N 57 ASP cc_start: 0.8899 (t70) cc_final: 0.8641 (t0) REVERT: N 95 MET cc_start: 0.8410 (tpp) cc_final: 0.7984 (tmm) REVERT: N 119 MET cc_start: 0.8174 (ppp) cc_final: 0.7781 (ppp) REVERT: N 120 MET cc_start: 0.8969 (tmm) cc_final: 0.8210 (tmm) REVERT: N 164 MET cc_start: 0.8985 (ptp) cc_final: 0.8777 (ptt) REVERT: O 22 GLU cc_start: 0.8855 (tt0) cc_final: 0.8504 (tp30) REVERT: O 86 MET cc_start: 0.9079 (tpp) cc_final: 0.8744 (tpp) REVERT: O 89 ARG cc_start: 0.8868 (tmm160) cc_final: 0.8203 (ttp-110) REVERT: P 67 LEU cc_start: 0.9255 (mm) cc_final: 0.8981 (tt) REVERT: P 88 MET cc_start: 0.8868 (ttp) cc_final: 0.8407 (ttp) REVERT: P 97 GLU cc_start: 0.9144 (tm-30) cc_final: 0.8817 (tm-30) REVERT: P 104 TYR cc_start: 0.9225 (m-80) cc_final: 0.8942 (m-10) REVERT: P 120 PHE cc_start: 0.7686 (t80) cc_final: 0.6632 (t80) REVERT: P 150 CYS cc_start: 0.9161 (m) cc_final: 0.8847 (m) REVERT: P 204 MET cc_start: 0.7461 (mmm) cc_final: 0.6845 (mmt) REVERT: Q 35 MET cc_start: 0.7875 (mmt) cc_final: 0.7638 (mmt) REVERT: Q 98 TYR cc_start: 0.7734 (m-80) cc_final: 0.7096 (m-80) REVERT: R 32 LYS cc_start: 0.9030 (mtpt) cc_final: 0.8725 (ptpt) REVERT: R 45 MET cc_start: 0.7100 (ttm) cc_final: 0.6808 (ttp) REVERT: R 86 MET cc_start: 0.8924 (mtm) cc_final: 0.8611 (tpp) REVERT: R 97 MET cc_start: 0.8705 (ptm) cc_final: 0.8494 (ptm) REVERT: S 31 GLU cc_start: 0.8555 (tt0) cc_final: 0.7967 (mm-30) REVERT: S 144 MET cc_start: 0.8575 (mpp) cc_final: 0.8338 (mpp) REVERT: S 150 ASP cc_start: 0.8918 (m-30) cc_final: 0.8712 (m-30) REVERT: S 179 PHE cc_start: 0.7143 (m-80) cc_final: 0.6830 (m-10) REVERT: T 73 ASP cc_start: 0.9122 (t0) cc_final: 0.8643 (t0) REVERT: T 77 LEU cc_start: 0.8078 (mt) cc_final: 0.7829 (mt) REVERT: T 103 MET cc_start: 0.8448 (mmm) cc_final: 0.8240 (mmm) REVERT: T 160 LEU cc_start: 0.8598 (mt) cc_final: 0.8351 (tp) REVERT: T 164 GLU cc_start: 0.8530 (pt0) cc_final: 0.8237 (pt0) REVERT: U 75 GLU cc_start: 0.7829 (mp0) cc_final: 0.7563 (pm20) REVERT: U 179 TYR cc_start: 0.6933 (p90) cc_final: 0.6396 (p90) REVERT: U 188 MET cc_start: 0.4375 (ppp) cc_final: 0.3879 (ppp) REVERT: U 376 MET cc_start: 0.7956 (ptm) cc_final: 0.7606 (ttp) REVERT: U 390 LEU cc_start: 0.7891 (mp) cc_final: 0.7546 (tt) REVERT: U 503 GLN cc_start: 0.7376 (pp30) cc_final: 0.7074 (tm-30) REVERT: U 772 TRP cc_start: 0.5573 (t-100) cc_final: 0.4945 (t-100) REVERT: U 778 PHE cc_start: 0.7630 (m-10) cc_final: 0.7127 (m-10) REVERT: U 793 LYS cc_start: 0.8172 (tttm) cc_final: 0.7706 (mmmt) REVERT: U 799 LYS cc_start: 0.4866 (mtmm) cc_final: 0.4433 (mttp) REVERT: U 894 MET cc_start: 0.5910 (ptp) cc_final: 0.5114 (ppp) REVERT: V 181 TYR cc_start: 0.7347 (m-80) cc_final: 0.7051 (m-80) REVERT: V 397 ARG cc_start: 0.7272 (ptp-110) cc_final: 0.6701 (ptt180) REVERT: V 400 HIS cc_start: 0.7911 (t70) cc_final: 0.7681 (t70) REVERT: W 80 TRP cc_start: 0.6522 (m-90) cc_final: 0.6153 (m-90) REVERT: W 125 ILE cc_start: 0.7502 (tp) cc_final: 0.7194 (pt) REVERT: W 130 MET cc_start: 0.7801 (mpp) cc_final: 0.7304 (mpp) REVERT: W 222 LEU cc_start: 0.7492 (tp) cc_final: 0.6729 (pp) REVERT: W 227 TYR cc_start: 0.7309 (m-80) cc_final: 0.6999 (m-80) REVERT: W 370 TYR cc_start: 0.7859 (m-10) cc_final: 0.7498 (m-80) REVERT: W 387 ASP cc_start: 0.7532 (t0) cc_final: 0.6762 (m-30) REVERT: W 436 MET cc_start: 0.9342 (tpp) cc_final: 0.9033 (tmm) REVERT: Y 159 ARG cc_start: 0.7863 (mtp180) cc_final: 0.7627 (mmp80) REVERT: Y 199 GLU cc_start: 0.9279 (tm-30) cc_final: 0.8875 (mt-10) REVERT: Y 389 MET cc_start: 0.4537 (ttm) cc_final: 0.4086 (mtm) REVERT: Z 61 ASP cc_start: 0.7181 (m-30) cc_final: 0.6447 (p0) REVERT: Z 78 MET cc_start: 0.7721 (mmm) cc_final: 0.7351 (mmm) REVERT: Z 209 ARG cc_start: 0.8534 (ptp-170) cc_final: 0.8304 (ptt-90) REVERT: Z 231 GLN cc_start: 0.8406 (tp40) cc_final: 0.8036 (tp40) REVERT: a 31 LYS cc_start: 0.8630 (mmtt) cc_final: 0.8332 (mtpt) REVERT: a 278 MET cc_start: 0.7081 (tpt) cc_final: 0.6858 (tpt) REVERT: b 16 MET cc_start: 0.6576 (tpp) cc_final: 0.5360 (mmm) REVERT: b 70 ARG cc_start: 0.8259 (ttm110) cc_final: 0.7705 (mmp80) REVERT: c 32 TYR cc_start: 0.7123 (m-10) cc_final: 0.6805 (m-80) REVERT: c 57 MET cc_start: 0.8892 (ptp) cc_final: 0.8617 (ptp) REVERT: c 95 MET cc_start: 0.8340 (ttp) cc_final: 0.8132 (ttt) REVERT: c 97 ASP cc_start: 0.8984 (t0) cc_final: 0.8591 (p0) REVERT: c 104 ARG cc_start: 0.7620 (ttp-110) cc_final: 0.7277 (ttp-110) REVERT: c 260 GLU cc_start: 0.8969 (mt-10) cc_final: 0.8472 (mm-30) REVERT: c 262 GLU cc_start: 0.8155 (tp30) cc_final: 0.7810 (tt0) REVERT: d 1 MET cc_start: 0.5472 (mmm) cc_final: 0.4984 (tpt) REVERT: d 75 MET cc_start: 0.7051 (mmp) cc_final: 0.6821 (mmp) REVERT: d 117 THR cc_start: 0.6195 (t) cc_final: 0.5958 (p) REVERT: d 144 MET cc_start: 0.5147 (tpp) cc_final: 0.4471 (tpp) REVERT: d 170 LEU cc_start: 0.8118 (tt) cc_final: 0.7647 (mt) REVERT: d 195 THR cc_start: 0.5547 (m) cc_final: 0.5137 (m) REVERT: e 48 VAL cc_start: 0.6691 (t) cc_final: 0.5986 (t) REVERT: e 52 PHE cc_start: 0.4798 (m-80) cc_final: 0.4041 (t80) REVERT: g 80 MET cc_start: 0.6576 (mmm) cc_final: 0.5867 (mmp) REVERT: g 113 MET cc_start: 0.7208 (mmt) cc_final: 0.6490 (mmm) REVERT: g 131 MET cc_start: 0.8129 (mtp) cc_final: 0.7802 (mtp) REVERT: g 138 MET cc_start: 0.8384 (mtt) cc_final: 0.8155 (mmm) REVERT: h 171 LYS cc_start: 0.8244 (mmpt) cc_final: 0.7617 (mtmm) REVERT: i 4 ARG cc_start: 0.7074 (ptt-90) cc_final: 0.6778 (mmt180) REVERT: i 147 LEU cc_start: 0.8604 (tp) cc_final: 0.8183 (tt) REVERT: i 209 GLU cc_start: 0.7980 (mp0) cc_final: 0.7729 (pt0) REVERT: j 60 ARG cc_start: 0.7149 (mtt180) cc_final: 0.6615 (mpt-90) REVERT: j 73 PHE cc_start: 0.8693 (p90) cc_final: 0.8038 (p90) REVERT: j 90 GLU cc_start: 0.8445 (mm-30) cc_final: 0.8079 (mm-30) REVERT: j 110 TYR cc_start: 0.8453 (t80) cc_final: 0.8033 (t80) REVERT: k 78 MET cc_start: 0.7821 (ppp) cc_final: 0.7197 (ppp) REVERT: k 107 MET cc_start: 0.7752 (tpt) cc_final: 0.7471 (tpt) REVERT: l 92 CYS cc_start: 0.8849 (m) cc_final: 0.8594 (m) REVERT: l 122 ARG cc_start: 0.8734 (ptp90) cc_final: 0.8366 (ttp80) REVERT: l 159 MET cc_start: 0.7909 (tpp) cc_final: 0.7669 (tpp) REVERT: m 24 GLU cc_start: 0.9391 (mm-30) cc_final: 0.8716 (tm-30) REVERT: m 68 ASN cc_start: 0.8484 (p0) cc_final: 0.8111 (p0) REVERT: m 117 MET cc_start: 0.8017 (mmp) cc_final: 0.7769 (mmm) REVERT: m 183 GLU cc_start: 0.7715 (mp0) cc_final: 0.7309 (tp30) REVERT: m 198 TYR cc_start: 0.7698 (t80) cc_final: 0.7467 (t80) REVERT: m 218 GLU cc_start: 0.8663 (tm-30) cc_final: 0.8410 (tp30) REVERT: m 237 LYS cc_start: 0.8876 (mmmt) cc_final: 0.8461 (pptt) REVERT: m 244 LYS cc_start: 0.6913 (pttm) cc_final: 0.6139 (mttp) REVERT: n 4 MET cc_start: 0.9151 (ttt) cc_final: 0.8386 (mmt) REVERT: n 32 ASP cc_start: 0.7885 (m-30) cc_final: 0.7346 (p0) REVERT: n 95 MET cc_start: 0.7495 (tpp) cc_final: 0.6801 (tpt) REVERT: n 116 MET cc_start: 0.8359 (ttt) cc_final: 0.8013 (ttt) REVERT: o 43 CYS cc_start: 0.7432 (t) cc_final: 0.7189 (t) REVERT: p 12 MET cc_start: 0.7776 (mtp) cc_final: 0.7561 (mtp) REVERT: p 45 MET cc_start: 0.7915 (mmm) cc_final: 0.7312 (mtt) REVERT: p 88 MET cc_start: 0.8594 (ttt) cc_final: 0.8316 (ttp) REVERT: p 90 MET cc_start: 0.9019 (tpp) cc_final: 0.8470 (tpt) REVERT: p 95 LEU cc_start: 0.8934 (mm) cc_final: 0.8657 (mp) REVERT: p 158 MET cc_start: 0.6299 (ttm) cc_final: 0.5948 (ttm) REVERT: p 171 MET cc_start: 0.9445 (tpp) cc_final: 0.8205 (tpp) REVERT: q 1 MET cc_start: 0.7346 (tmm) cc_final: 0.6719 (tmm) REVERT: r 52 CYS cc_start: 0.9153 (m) cc_final: 0.8552 (m) REVERT: r 65 ILE cc_start: 0.9639 (mm) cc_final: 0.9265 (mm) REVERT: r 86 MET cc_start: 0.8763 (mtm) cc_final: 0.8497 (mtm) REVERT: r 97 MET cc_start: 0.7109 (tmm) cc_final: 0.6001 (tmm) REVERT: r 139 MET cc_start: 0.8832 (tmm) cc_final: 0.8576 (tmm) REVERT: s 92 LEU cc_start: 0.8940 (tp) cc_final: 0.8727 (tt) REVERT: t 26 MET cc_start: 0.8095 (ttm) cc_final: 0.7637 (ttm) REVERT: t 206 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7351 (mt-10) REVERT: t 208 ASN cc_start: 0.8577 (t0) cc_final: 0.7489 (p0) REVERT: X 148 HIS cc_start: 0.7296 (m170) cc_final: 0.6944 (m90) REVERT: X 254 MET cc_start: 0.8479 (tpt) cc_final: 0.8196 (tpp) REVERT: X 256 LEU cc_start: 0.8774 (tt) cc_final: 0.8519 (mp) REVERT: X 258 LYS cc_start: 0.7679 (mmmt) cc_final: 0.7425 (mmtp) REVERT: X 309 TYR cc_start: 0.7550 (m-10) cc_final: 0.6230 (p90) REVERT: A 138 MET cc_start: 0.8338 (mtp) cc_final: 0.7947 (mtp) REVERT: A 252 GLU cc_start: 0.8632 (tp30) cc_final: 0.7276 (tp30) REVERT: A 256 MET cc_start: 0.8926 (mmp) cc_final: 0.8193 (mmp) REVERT: A 266 THR cc_start: 0.7620 (p) cc_final: 0.7390 (p) REVERT: A 301 GLU cc_start: 0.8433 (tp30) cc_final: 0.7980 (tp30) REVERT: A 332 MET cc_start: 0.7244 (mmp) cc_final: 0.6983 (mmm) REVERT: A 355 PHE cc_start: 0.8150 (m-80) cc_final: 0.7677 (m-80) REVERT: B 130 GLU cc_start: 0.7851 (mp0) cc_final: 0.7583 (mp0) REVERT: B 350 LYS cc_start: 0.6568 (mppt) cc_final: 0.5844 (ttmt) REVERT: B 372 MET cc_start: 0.7021 (ttm) cc_final: 0.6595 (tpp) REVERT: B 405 MET cc_start: 0.7973 (mmm) cc_final: 0.7433 (mtt) REVERT: C 138 MET cc_start: 0.8326 (mpp) cc_final: 0.8110 (mpp) REVERT: C 139 MET cc_start: 0.8830 (mtt) cc_final: 0.8533 (mmt) REVERT: C 187 LEU cc_start: 0.8476 (tp) cc_final: 0.7969 (mm) REVERT: C 248 MET cc_start: 0.7839 (mtp) cc_final: 0.7381 (mtp) REVERT: C 273 MET cc_start: 0.9251 (ttp) cc_final: 0.8902 (tpt) REVERT: C 293 MET cc_start: 0.7611 (ttm) cc_final: 0.6861 (ttp) REVERT: C 313 ARG cc_start: 0.7441 (mmm160) cc_final: 0.7130 (mtt180) REVERT: D 152 MET cc_start: 0.7348 (mmm) cc_final: 0.7122 (mmt) REVERT: D 296 MET cc_start: 0.7907 (tpp) cc_final: 0.7314 (tpp) REVERT: D 322 LEU cc_start: 0.8359 (tt) cc_final: 0.8045 (pp) REVERT: D 339 ARG cc_start: 0.7868 (mtm110) cc_final: 0.7586 (mmt180) REVERT: D 376 ASN cc_start: 0.8068 (t0) cc_final: 0.7528 (p0) REVERT: E 182 LEU cc_start: 0.7992 (tp) cc_final: 0.7758 (tp) REVERT: E 232 MET cc_start: 0.8648 (mtp) cc_final: 0.8007 (mtp) REVERT: F 183 GLU cc_start: 0.5122 (tt0) cc_final: 0.4506 (tt0) REVERT: F 192 ASP cc_start: 0.8819 (m-30) cc_final: 0.8601 (t0) REVERT: F 225 MET cc_start: 0.8229 (mmp) cc_final: 0.7920 (mmp) REVERT: F 336 ASP cc_start: 0.7702 (m-30) cc_final: 0.7271 (t0) REVERT: f 321 MET cc_start: 0.0519 (mmp) cc_final: 0.0015 (mtm) REVERT: f 512 MET cc_start: -0.0290 (tpt) cc_final: -0.1419 (ptp) REVERT: f 636 ASP cc_start: 0.5405 (p0) cc_final: 0.4189 (m-30) REVERT: f 788 MET cc_start: 0.6640 (pmm) cc_final: 0.6314 (pmm) outliers start: 8 outliers final: 5 residues processed: 1257 average time/residue: 0.8947 time to fit residues: 1970.9125 Evaluate side-chains 947 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 942 time to evaluate : 8.944 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 1152 optimal weight: 8.9990 chunk 759 optimal weight: 20.0000 chunk 1223 optimal weight: 0.0980 chunk 746 optimal weight: 20.0000 chunk 580 optimal weight: 40.0000 chunk 850 optimal weight: 9.9990 chunk 1283 optimal weight: 0.9990 chunk 1181 optimal weight: 6.9990 chunk 1021 optimal weight: 20.0000 chunk 106 optimal weight: 20.0000 chunk 789 optimal weight: 5.9990 overall best weight: 4.6188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 30 HIS ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** Q 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 77 HIS S 108 ASN ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 888 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 252 ASN ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 302 HIS Z 174 HIS ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 72 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 34 ASN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 169 ASN ** j 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 131 GLN ** t 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 406 ASN ** A 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 218 GLN f 224 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6947 moved from start: 0.5808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 103069 Z= 0.237 Angle : 0.758 15.455 139414 Z= 0.387 Chirality : 0.047 0.414 15898 Planarity : 0.005 0.153 18022 Dihedral : 6.804 125.538 14291 Min Nonbonded Distance : 1.960 Molprobity Statistics. All-atom Clashscore : 20.60 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.39 % Favored : 90.50 % Rotamer: Outliers : 0.05 % Allowed : 0.46 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.56 (0.07), residues: 12934 helix: 0.07 (0.07), residues: 6040 sheet: -0.84 (0.12), residues: 1805 loop : -2.46 (0.08), residues: 5089 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP X 225 HIS 0.017 0.001 HIS W 288 PHE 0.052 0.002 PHE f 675 TYR 0.053 0.002 TYR a 156 ARG 0.018 0.001 ARG V 314 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25868 Ramachandran restraints generated. 12934 Oldfield, 0 Emsley, 12934 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1251 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1246 time to evaluate : 9.077 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: G 101 TRP cc_start: 0.8675 (t-100) cc_final: 0.7963 (t-100) REVERT: G 128 ASN cc_start: 0.8591 (t0) cc_final: 0.8180 (p0) REVERT: G 131 MET cc_start: 0.6925 (ttt) cc_final: 0.6523 (ttt) REVERT: G 170 VAL cc_start: 0.8022 (t) cc_final: 0.7758 (m) REVERT: H 95 GLN cc_start: 0.8871 (mm-40) cc_final: 0.8065 (mm-40) REVERT: I 25 MET cc_start: 0.9260 (mmp) cc_final: 0.8907 (mmp) REVERT: I 26 GLU cc_start: 0.9192 (mm-30) cc_final: 0.8917 (pt0) REVERT: I 41 ASP cc_start: 0.8065 (m-30) cc_final: 0.7486 (t0) REVERT: I 151 ASP cc_start: 0.8132 (m-30) cc_final: 0.7886 (t0) REVERT: I 174 MET cc_start: 0.8118 (ttt) cc_final: 0.7826 (mtt) REVERT: J 71 MET cc_start: 0.8132 (ttt) cc_final: 0.7671 (tmm) REVERT: K 10 ARG cc_start: 0.6343 (mtt-85) cc_final: 0.5401 (mmm160) REVERT: K 29 GLU cc_start: 0.8841 (tp30) cc_final: 0.8315 (tt0) REVERT: K 67 ILE cc_start: 0.9291 (mp) cc_final: 0.8710 (tp) REVERT: K 79 SER cc_start: 0.7490 (t) cc_final: 0.6394 (p) REVERT: L 67 ASP cc_start: 0.8856 (t0) cc_final: 0.8587 (t70) REVERT: L 176 MET cc_start: 0.7665 (ttt) cc_final: 0.7442 (ttm) REVERT: L 190 HIS cc_start: 0.8526 (m90) cc_final: 0.8240 (m90) REVERT: L 227 ASP cc_start: 0.8739 (m-30) cc_final: 0.7915 (p0) REVERT: N 39 ASP cc_start: 0.9035 (m-30) cc_final: 0.8645 (p0) REVERT: N 57 ASP cc_start: 0.8897 (t70) cc_final: 0.8675 (t0) REVERT: N 95 MET cc_start: 0.8388 (tpp) cc_final: 0.8003 (tmm) REVERT: N 119 MET cc_start: 0.8196 (ppp) cc_final: 0.7818 (ppp) REVERT: N 120 MET cc_start: 0.8962 (tmm) cc_final: 0.8126 (tmm) REVERT: N 164 MET cc_start: 0.8972 (ptp) cc_final: 0.8768 (ptt) REVERT: O 22 GLU cc_start: 0.8836 (tt0) cc_final: 0.8505 (tp30) REVERT: O 86 MET cc_start: 0.9081 (tpp) cc_final: 0.8645 (tpp) REVERT: O 89 ARG cc_start: 0.8852 (tmm160) cc_final: 0.8194 (ttp-110) REVERT: P 67 LEU cc_start: 0.9233 (mm) cc_final: 0.8976 (tt) REVERT: P 88 MET cc_start: 0.8808 (ttp) cc_final: 0.8500 (ttp) REVERT: P 97 GLU cc_start: 0.9136 (tm-30) cc_final: 0.8808 (tm-30) REVERT: P 104 TYR cc_start: 0.9233 (m-80) cc_final: 0.9008 (m-10) REVERT: P 120 PHE cc_start: 0.7949 (t80) cc_final: 0.5774 (t80) REVERT: P 146 MET cc_start: 0.8352 (mtt) cc_final: 0.8040 (ptp) REVERT: P 171 MET cc_start: 0.8868 (tpp) cc_final: 0.8565 (ttm) REVERT: P 204 MET cc_start: 0.7447 (mmm) cc_final: 0.6856 (mmt) REVERT: Q 35 MET cc_start: 0.7873 (mmt) cc_final: 0.7626 (mmt) REVERT: Q 98 TYR cc_start: 0.7895 (m-80) cc_final: 0.7320 (m-80) REVERT: R 32 LYS cc_start: 0.9037 (mtpt) cc_final: 0.8742 (ptpt) REVERT: R 45 MET cc_start: 0.7026 (ttm) cc_final: 0.6767 (ttp) REVERT: R 85 ASN cc_start: 0.8836 (m110) cc_final: 0.8572 (m110) REVERT: R 86 MET cc_start: 0.8963 (mtm) cc_final: 0.8587 (tpp) REVERT: S 31 GLU cc_start: 0.8494 (tt0) cc_final: 0.8035 (mm-30) REVERT: S 144 MET cc_start: 0.8543 (mpp) cc_final: 0.8339 (mpp) REVERT: S 150 ASP cc_start: 0.8899 (m-30) cc_final: 0.8687 (m-30) REVERT: S 158 MET cc_start: 0.6496 (ptp) cc_final: 0.6211 (mtm) REVERT: S 179 PHE cc_start: 0.7105 (m-80) cc_final: 0.6783 (m-10) REVERT: T 73 ASP cc_start: 0.9124 (t0) cc_final: 0.8649 (t0) REVERT: T 77 LEU cc_start: 0.8071 (mt) cc_final: 0.7796 (mt) REVERT: T 103 MET cc_start: 0.8480 (mmm) cc_final: 0.8270 (mmm) REVERT: T 160 LEU cc_start: 0.8548 (mt) cc_final: 0.8300 (tp) REVERT: T 164 GLU cc_start: 0.8553 (pt0) cc_final: 0.8261 (pt0) REVERT: U 75 GLU cc_start: 0.7894 (mp0) cc_final: 0.7650 (pm20) REVERT: U 179 TYR cc_start: 0.6966 (p90) cc_final: 0.6440 (p90) REVERT: U 188 MET cc_start: 0.4186 (ppp) cc_final: 0.3649 (ppp) REVERT: U 376 MET cc_start: 0.7942 (ptm) cc_final: 0.7618 (ttp) REVERT: U 390 LEU cc_start: 0.7880 (mp) cc_final: 0.7536 (tt) REVERT: U 503 GLN cc_start: 0.7353 (pp30) cc_final: 0.7105 (tm-30) REVERT: U 588 MET cc_start: 0.8354 (mtt) cc_final: 0.8104 (mtp) REVERT: U 626 LEU cc_start: 0.8788 (mt) cc_final: 0.8198 (tp) REVERT: U 695 MET cc_start: 0.7067 (mtt) cc_final: 0.6258 (mmm) REVERT: U 772 TRP cc_start: 0.5391 (t-100) cc_final: 0.4726 (t-100) REVERT: U 778 PHE cc_start: 0.7613 (m-10) cc_final: 0.7075 (m-10) REVERT: U 793 LYS cc_start: 0.8154 (tttm) cc_final: 0.7699 (mmmt) REVERT: U 799 LYS cc_start: 0.4787 (mtmm) cc_final: 0.4362 (mttm) REVERT: U 894 MET cc_start: 0.6032 (ptp) cc_final: 0.5346 (mtm) REVERT: V 181 TYR cc_start: 0.7325 (m-80) cc_final: 0.7043 (m-80) REVERT: V 397 ARG cc_start: 0.7292 (ptp-110) cc_final: 0.6759 (ptt180) REVERT: V 400 HIS cc_start: 0.7909 (t70) cc_final: 0.7691 (t70) REVERT: W 60 MET cc_start: 0.6745 (tpt) cc_final: 0.6013 (mmp) REVERT: W 99 GLN cc_start: 0.7835 (tm-30) cc_final: 0.6325 (pm20) REVERT: W 125 ILE cc_start: 0.7509 (tp) cc_final: 0.7203 (pt) REVERT: W 130 MET cc_start: 0.7744 (mpp) cc_final: 0.7255 (mpp) REVERT: W 222 LEU cc_start: 0.7480 (tp) cc_final: 0.6720 (pp) REVERT: W 227 TYR cc_start: 0.7243 (m-80) cc_final: 0.6977 (m-80) REVERT: W 370 TYR cc_start: 0.7748 (m-10) cc_final: 0.7519 (m-80) REVERT: W 387 ASP cc_start: 0.7563 (t0) cc_final: 0.6766 (m-30) REVERT: W 436 MET cc_start: 0.9345 (tpp) cc_final: 0.9036 (tmm) REVERT: Y 159 ARG cc_start: 0.7870 (mtp180) cc_final: 0.7647 (mmp80) REVERT: Y 199 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8868 (mt-10) REVERT: Y 299 MET cc_start: 0.7064 (mmp) cc_final: 0.6801 (tpp) REVERT: Y 389 MET cc_start: 0.4606 (ttm) cc_final: 0.4172 (mtm) REVERT: Z 78 MET cc_start: 0.7667 (mmm) cc_final: 0.7353 (mmm) REVERT: Z 231 GLN cc_start: 0.8393 (tp40) cc_final: 0.7951 (tp40) REVERT: a 31 LYS cc_start: 0.8653 (mmtt) cc_final: 0.8380 (mtpt) REVERT: a 173 TYR cc_start: 0.8394 (t80) cc_final: 0.8154 (t80) REVERT: a 255 TRP cc_start: 0.8223 (m100) cc_final: 0.7574 (m-90) REVERT: b 16 MET cc_start: 0.6594 (tpp) cc_final: 0.5354 (mmm) REVERT: b 70 ARG cc_start: 0.8198 (ttm110) cc_final: 0.7633 (mmp80) REVERT: c 32 TYR cc_start: 0.7136 (m-10) cc_final: 0.6911 (m-80) REVERT: c 57 MET cc_start: 0.8906 (ptp) cc_final: 0.8606 (ptp) REVERT: c 95 MET cc_start: 0.8257 (ttp) cc_final: 0.8044 (ttt) REVERT: c 97 ASP cc_start: 0.9001 (t0) cc_final: 0.8615 (p0) REVERT: c 104 ARG cc_start: 0.7588 (ttp-110) cc_final: 0.7249 (ttp-110) REVERT: c 260 GLU cc_start: 0.8989 (mt-10) cc_final: 0.8521 (mm-30) REVERT: c 262 GLU cc_start: 0.8222 (tp30) cc_final: 0.7898 (tt0) REVERT: d 1 MET cc_start: 0.5355 (mmm) cc_final: 0.4900 (tpt) REVERT: d 75 MET cc_start: 0.7092 (mmp) cc_final: 0.6868 (mmp) REVERT: d 117 THR cc_start: 0.6358 (t) cc_final: 0.6094 (p) REVERT: d 144 MET cc_start: 0.5261 (tpp) cc_final: 0.4573 (tpp) REVERT: d 170 LEU cc_start: 0.8117 (tt) cc_final: 0.7645 (mt) REVERT: d 195 THR cc_start: 0.5608 (m) cc_final: 0.5212 (m) REVERT: e 48 VAL cc_start: 0.6579 (t) cc_final: 0.5904 (t) REVERT: g 80 MET cc_start: 0.6448 (mmm) cc_final: 0.5711 (mmp) REVERT: g 113 MET cc_start: 0.7176 (mmt) cc_final: 0.6494 (mmm) REVERT: g 131 MET cc_start: 0.8147 (mtp) cc_final: 0.7827 (mtp) REVERT: g 138 MET cc_start: 0.8244 (mtt) cc_final: 0.7902 (mmm) REVERT: h 171 LYS cc_start: 0.8195 (mmpt) cc_final: 0.7561 (mtmm) REVERT: i 4 ARG cc_start: 0.7090 (ptt-90) cc_final: 0.6752 (mmt180) REVERT: i 147 LEU cc_start: 0.8632 (tp) cc_final: 0.8219 (tt) REVERT: i 209 GLU cc_start: 0.7986 (mp0) cc_final: 0.7727 (pt0) REVERT: j 60 ARG cc_start: 0.7192 (mtt180) cc_final: 0.6905 (mpt-90) REVERT: j 71 MET cc_start: 0.7937 (tpt) cc_final: 0.7532 (tpt) REVERT: j 73 PHE cc_start: 0.8629 (p90) cc_final: 0.7862 (p90) REVERT: j 90 GLU cc_start: 0.8470 (mm-30) cc_final: 0.8099 (mm-30) REVERT: j 110 TYR cc_start: 0.8450 (t80) cc_final: 0.8074 (t80) REVERT: k 78 MET cc_start: 0.7839 (ppp) cc_final: 0.7204 (ppp) REVERT: k 107 MET cc_start: 0.7725 (tpt) cc_final: 0.7458 (tpt) REVERT: l 92 CYS cc_start: 0.8848 (m) cc_final: 0.8572 (m) REVERT: l 122 ARG cc_start: 0.8697 (ptp90) cc_final: 0.8373 (ttp80) REVERT: l 159 MET cc_start: 0.7919 (tpp) cc_final: 0.7695 (tpp) REVERT: m 24 GLU cc_start: 0.9388 (mm-30) cc_final: 0.8750 (tm-30) REVERT: m 68 ASN cc_start: 0.8562 (p0) cc_final: 0.8153 (p0) REVERT: m 117 MET cc_start: 0.8034 (mmp) cc_final: 0.7759 (mmm) REVERT: m 183 GLU cc_start: 0.7639 (mp0) cc_final: 0.7339 (tp30) REVERT: m 198 TYR cc_start: 0.7768 (t80) cc_final: 0.7543 (t80) REVERT: m 218 GLU cc_start: 0.8651 (tm-30) cc_final: 0.8391 (tp30) REVERT: m 237 LYS cc_start: 0.8895 (mmmt) cc_final: 0.8489 (pptt) REVERT: m 244 LYS cc_start: 0.6976 (pttm) cc_final: 0.6183 (mttp) REVERT: n 4 MET cc_start: 0.9164 (ttt) cc_final: 0.8395 (mmt) REVERT: n 32 ASP cc_start: 0.7894 (m-30) cc_final: 0.7338 (p0) REVERT: n 57 ASP cc_start: 0.9529 (m-30) cc_final: 0.9327 (m-30) REVERT: n 95 MET cc_start: 0.7443 (tpp) cc_final: 0.6645 (tpt) REVERT: n 116 MET cc_start: 0.8376 (ttt) cc_final: 0.8035 (ttt) REVERT: o 43 CYS cc_start: 0.7438 (t) cc_final: 0.7233 (t) REVERT: p 12 MET cc_start: 0.8068 (mtp) cc_final: 0.7547 (mtp) REVERT: p 34 MET cc_start: 0.7942 (tmm) cc_final: 0.7660 (tmm) REVERT: p 45 MET cc_start: 0.7967 (mmm) cc_final: 0.7257 (mtt) REVERT: p 88 MET cc_start: 0.8573 (ttt) cc_final: 0.8279 (ttp) REVERT: p 90 MET cc_start: 0.8996 (tpp) cc_final: 0.8456 (tpt) REVERT: p 95 LEU cc_start: 0.8933 (mm) cc_final: 0.8674 (mp) REVERT: p 158 MET cc_start: 0.6380 (ttm) cc_final: 0.6049 (ttm) REVERT: p 171 MET cc_start: 0.9441 (tpp) cc_final: 0.8231 (tpp) REVERT: q 1 MET cc_start: 0.7347 (tmm) cc_final: 0.6751 (tmm) REVERT: q 58 GLU cc_start: 0.8919 (mp0) cc_final: 0.8530 (mp0) REVERT: r 52 CYS cc_start: 0.9135 (m) cc_final: 0.8535 (m) REVERT: r 97 MET cc_start: 0.7065 (tmm) cc_final: 0.5954 (tmm) REVERT: r 139 MET cc_start: 0.8819 (tmm) cc_final: 0.8559 (tmm) REVERT: s 92 LEU cc_start: 0.9019 (tp) cc_final: 0.8800 (tt) REVERT: t 26 MET cc_start: 0.8127 (ttm) cc_final: 0.7631 (ttm) REVERT: t 110 MET cc_start: 0.8204 (mmm) cc_final: 0.7998 (mmm) REVERT: t 208 ASN cc_start: 0.8590 (t0) cc_final: 0.7560 (p0) REVERT: X 148 HIS cc_start: 0.7335 (m170) cc_final: 0.6980 (m90) REVERT: X 254 MET cc_start: 0.8483 (tpt) cc_final: 0.8192 (tpp) REVERT: X 258 LYS cc_start: 0.7675 (mmmt) cc_final: 0.7399 (mmtp) REVERT: X 309 TYR cc_start: 0.7010 (m-10) cc_final: 0.6147 (p90) REVERT: A 124 ASP cc_start: 0.8136 (t70) cc_final: 0.7876 (t0) REVERT: A 138 MET cc_start: 0.8343 (mtp) cc_final: 0.7944 (mtp) REVERT: A 252 GLU cc_start: 0.8551 (tp30) cc_final: 0.7166 (tp30) REVERT: A 256 MET cc_start: 0.8842 (mmp) cc_final: 0.8120 (mmp) REVERT: A 301 GLU cc_start: 0.8407 (tp30) cc_final: 0.7976 (tp30) REVERT: A 332 MET cc_start: 0.7231 (mmp) cc_final: 0.6970 (mmm) REVERT: A 355 PHE cc_start: 0.8151 (m-80) cc_final: 0.7683 (m-80) REVERT: A 402 LYS cc_start: 0.7076 (pttm) cc_final: 0.6365 (tmtt) REVERT: B 130 GLU cc_start: 0.7854 (mp0) cc_final: 0.7572 (mp0) REVERT: C 138 MET cc_start: 0.8321 (mpp) cc_final: 0.8092 (mpp) REVERT: C 139 MET cc_start: 0.8795 (mtt) cc_final: 0.8481 (mmt) REVERT: C 187 LEU cc_start: 0.8469 (tp) cc_final: 0.7932 (mm) REVERT: C 248 MET cc_start: 0.7551 (mtp) cc_final: 0.7165 (mtp) REVERT: C 273 MET cc_start: 0.9272 (ttp) cc_final: 0.8918 (tpt) REVERT: C 293 MET cc_start: 0.7665 (ttm) cc_final: 0.6963 (ttp) REVERT: C 313 ARG cc_start: 0.7452 (mmm160) cc_final: 0.7127 (mtt180) REVERT: D 146 GLU cc_start: 0.7571 (mt-10) cc_final: 0.7180 (mt-10) REVERT: D 152 MET cc_start: 0.7325 (mmm) cc_final: 0.7081 (mmt) REVERT: D 296 MET cc_start: 0.7994 (tpp) cc_final: 0.7403 (tpp) REVERT: D 322 LEU cc_start: 0.8350 (tt) cc_final: 0.8034 (pp) REVERT: D 339 ARG cc_start: 0.7853 (mtm110) cc_final: 0.7572 (mmt180) REVERT: D 376 ASN cc_start: 0.8034 (t0) cc_final: 0.7507 (p0) REVERT: E 182 LEU cc_start: 0.8008 (tp) cc_final: 0.7776 (tp) REVERT: E 232 MET cc_start: 0.8671 (mtp) cc_final: 0.8313 (mtp) REVERT: E 247 THR cc_start: 0.9006 (m) cc_final: 0.8601 (p) REVERT: E 250 ASP cc_start: 0.9066 (m-30) cc_final: 0.8641 (m-30) REVERT: E 258 MET cc_start: 0.8733 (mmm) cc_final: 0.8237 (mpp) REVERT: E 262 ASN cc_start: 0.8299 (m-40) cc_final: 0.7983 (p0) REVERT: F 183 GLU cc_start: 0.5152 (tt0) cc_final: 0.4502 (tt0) REVERT: F 225 MET cc_start: 0.8209 (mmp) cc_final: 0.7903 (mmp) REVERT: F 336 ASP cc_start: 0.7694 (m-30) cc_final: 0.7331 (t0) REVERT: f 321 MET cc_start: 0.0699 (mmp) cc_final: 0.0256 (mtm) REVERT: f 512 MET cc_start: -0.0345 (tpt) cc_final: -0.1454 (ptp) REVERT: f 636 ASP cc_start: 0.5025 (p0) cc_final: 0.3676 (m-30) REVERT: f 788 MET cc_start: 0.6482 (pmm) cc_final: 0.6187 (pmm) outliers start: 5 outliers final: 3 residues processed: 1250 average time/residue: 0.8773 time to fit residues: 1934.6238 Evaluate side-chains 940 residues out of total 11148 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 937 time to evaluate : 9.135 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1288 random chunks: chunk 626 optimal weight: 6.9990 chunk 811 optimal weight: 5.9990 chunk 1088 optimal weight: 0.6980 chunk 313 optimal weight: 5.9990 chunk 942 optimal weight: 8.9990 chunk 150 optimal weight: 4.9990 chunk 283 optimal weight: 0.9980 chunk 1023 optimal weight: 8.9990 chunk 428 optimal weight: 6.9990 chunk 1050 optimal weight: 5.9990 chunk 129 optimal weight: 8.9990 overall best weight: 3.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** I 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 193 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 ASN ** Q 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 260 HIS ** V 283 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 473 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 215 GLN ** W 246 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 361 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 380 GLN ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 174 HIS ** Z 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 256 GLN a 72 ASN ** a 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 34 ASN ** h 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 169 ASN ** i 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 110 HIS ** n 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 ASN ** q 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 131 GLN X 406 ASN ** A 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 295 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 218 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.073993 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3577 r_free = 0.3577 target = 0.063393 restraints weight = 676033.165| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.064862 restraints weight = 367948.345| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.065809 restraints weight = 223645.867| |-----------------------------------------------------------------------------| r_work (final): 0.3616 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3614 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3614 r_free = 0.3614 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3613 r_free = 0.3613 target_work(ls_wunit_k1) = 0.065 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 13 | |-----------------------------------------------------------------------------| r_final: 0.3613 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7278 moved from start: 0.5953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 103069 Z= 0.219 Angle : 0.746 15.478 139414 Z= 0.379 Chirality : 0.047 0.392 15898 Planarity : 0.005 0.153 18022 Dihedral : 6.709 122.322 14291 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 19.78 Ramachandran Plot: Outliers : 0.11 % Allowed : 9.54 % Favored : 90.35 % Rotamer: Outliers : 0.04 % Allowed : 0.42 % Favored : 99.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.22 % Twisted Proline : 0.67 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.51 (0.07), residues: 12934 helix: 0.12 (0.07), residues: 6066 sheet: -0.81 (0.12), residues: 1800 loop : -2.47 (0.08), residues: 5068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP X 225 HIS 0.015 0.001 HIS f 301 PHE 0.035 0.002 PHE Z 245 TYR 0.057 0.002 TYR Z 261 ARG 0.014 0.001 ARG V 314 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33847.14 seconds wall clock time: 591 minutes 16.74 seconds (35476.74 seconds total)