Starting phenix.real_space_refine on Sun Mar 3 14:48:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ft6_4302/03_2024/6ft6_4302_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ft6_4302/03_2024/6ft6_4302.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ft6_4302/03_2024/6ft6_4302.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ft6_4302/03_2024/6ft6_4302.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ft6_4302/03_2024/6ft6_4302_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ft6_4302/03_2024/6ft6_4302_updated.pdb" } resolution = 3.9 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= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 40 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 4 6.06 5 P 3347 5.49 5 Mg 2 5.21 5 S 263 5.16 5 C 86282 2.51 5 N 28681 2.21 5 O 38816 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 9": "NH1" <-> "NH2" Residue "A ARG 37": "NH1" <-> "NH2" Residue "A TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 149": "NH1" <-> "NH2" Residue "A ARG 190": "NH1" <-> "NH2" Residue "A ARG 193": "NH1" <-> "NH2" Residue "A ARG 200": "NH1" <-> "NH2" Residue "B ARG 369": "NH1" <-> "NH2" Residue "C ARG 3": "NH1" <-> "NH2" Residue "C ARG 69": "NH1" <-> "NH2" Residue "C TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 326": "NH1" <-> "NH2" Residue "D ARG 15": "NH1" <-> "NH2" Residue "D ARG 22": "NH1" <-> "NH2" Residue "E PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 30": "NH1" <-> "NH2" Residue "F ARG 100": "NH1" <-> "NH2" Residue "F ARG 110": "NH1" <-> "NH2" Residue "F PHE 229": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 204": "NH1" <-> "NH2" Residue "H ARG 23": "NH1" <-> "NH2" Residue "H ARG 91": "NH1" <-> "NH2" Residue "H ARG 166": "NH1" <-> "NH2" Residue "H ARG 168": "NH1" <-> "NH2" Residue "H ARG 173": "NH1" <-> "NH2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I ARG 75": "NH1" <-> "NH2" Residue "I ARG 104": "NH1" <-> "NH2" Residue "J ARG 51": "NH1" <-> "NH2" Residue "J ARG 55": "NH1" <-> "NH2" Residue "J ARG 61": "NH1" <-> "NH2" Residue "L ARG 42": "NH1" <-> "NH2" Residue "L ARG 49": "NH1" <-> "NH2" Residue "L ARG 73": "NH1" <-> "NH2" Residue "L ARG 171": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 108": "NH1" <-> "NH2" Residue "N ARG 20": "NH1" <-> "NH2" Residue "O TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 3": "NH1" <-> "NH2" Residue "P ARG 56": "NH1" <-> "NH2" Residue "P ARG 126": "NH1" <-> "NH2" Residue "P ARG 181": "NH1" <-> "NH2" Residue "Q ARG 92": "NH1" <-> "NH2" Residue "R ARG 5": "NH1" <-> "NH2" Residue "R ARG 62": "NH1" <-> "NH2" Residue "R ARG 104": "NH1" <-> "NH2" Residue "R ARG 110": "NH1" <-> "NH2" Residue "S ARG 28": "NH1" <-> "NH2" Residue "S ARG 117": "NH1" <-> "NH2" Residue "S PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 88": "NH1" <-> "NH2" Residue "T ARG 108": "NH1" <-> "NH2" Residue "T ARG 139": "NH1" <-> "NH2" Residue "V ARG 32": "NH1" <-> "NH2" Residue "V ARG 70": "NH1" <-> "NH2" Residue "V ARG 88": "NH1" <-> "NH2" Residue "W ARG 31": "NH1" <-> "NH2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W ARG 57": "NH1" <-> "NH2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "W ARG 166": "NH1" <-> "NH2" Residue "W ARG 198": "NH1" <-> "NH2" Residue "X ARG 125": "NH1" <-> "NH2" Residue "X ARG 138": "NH1" <-> "NH2" Residue "Y ARG 52": "NH1" <-> "NH2" Residue "Y TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 121": "NH1" <-> "NH2" Residue "Z PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 84": "NH1" <-> "NH2" Residue "Z PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 135": "NH1" <-> "NH2" Residue "a ARG 59": "NH1" <-> "NH2" Residue "a TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 24": "NH1" <-> "NH2" Residue "b ARG 27": "NH1" <-> "NH2" Residue "b ARG 34": "NH1" <-> "NH2" Residue "b ARG 43": "NH1" <-> "NH2" Residue "b ARG 79": "NH1" <-> "NH2" Residue "b ARG 110": "NH1" <-> "NH2" Residue "b ARG 114": "NH1" <-> "NH2" Residue "b ARG 135": "NH1" <-> "NH2" Residue "b ARG 144": "NH1" <-> "NH2" Residue "b ARG 154": "NH1" <-> "NH2" Residue "b TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 302": "NH1" <-> "NH2" Residue "b ARG 332": "NH1" <-> "NH2" Residue "b TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 510": "NH1" <-> "NH2" Residue "b ARG 613": "NH1" <-> "NH2" Residue "b ARG 615": "NH1" <-> "NH2" Residue "b ARG 624": "NH1" <-> "NH2" Residue "b ARG 647": "NH1" <-> "NH2" Residue "c ARG 52": "NH1" <-> "NH2" Residue "d ARG 70": "NH1" <-> "NH2" Residue "d ARG 79": "NH1" <-> "NH2" Residue "f TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 48": "NH1" <-> "NH2" Residue "f ARG 60": "NH1" <-> "NH2" Residue "h TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 105": "NH1" <-> "NH2" Residue "i TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 63": "NH1" <-> "NH2" Residue "m ARG 10": "NH1" <-> "NH2" Residue "m ARG 49": "NH1" <-> "NH2" Residue "m ARG 76": "NH1" <-> "NH2" Residue "m ARG 82": "NH1" <-> "NH2" Residue "m ARG 110": "NH1" <-> "NH2" Residue "m ARG 147": "NH1" <-> "NH2" Residue "m ARG 149": "NH1" <-> "NH2" Residue "m ARG 238": "NH1" <-> "NH2" Residue "m ARG 437": "NH1" <-> "NH2" Residue "m ARG 459": "NH1" <-> "NH2" Residue "n ARG 2": "NH1" <-> "NH2" Residue "n ARG 13": "NH1" <-> "NH2" Residue "n ARG 18": "NH1" <-> "NH2" Residue "n ARG 34": "NH1" <-> "NH2" Residue "n ARG 88": "NH1" <-> "NH2" Residue "n ARG 92": "NH1" <-> "NH2" Residue "n ARG 96": "NH1" <-> "NH2" Residue "n ARG 104": "NH1" <-> "NH2" Residue "n ARG 109": "NH1" <-> "NH2" Residue "n TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 174": "NH1" <-> "NH2" Residue "n TYR 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 369": "NH1" <-> "NH2" Residue "n ARG 414": "NH1" <-> "NH2" Residue "n ARG 424": "NH1" <-> "NH2" Residue "p ARG 36": "NH1" <-> "NH2" Residue "r TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 9": "NH1" <-> "NH2" Residue "r ARG 30": "NH1" <-> "NH2" Residue "r PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 126": "NH1" <-> "NH2" Residue "r ARG 149": "NH1" <-> "NH2" Residue "r ARG 251": "NH1" <-> "NH2" Residue "s ARG 2": "NH1" <-> "NH2" Residue "s ARG 6": "NH1" <-> "NH2" Residue "s ARG 75": "NH1" <-> "NH2" Residue "u ARG 2": "NH1" <-> "NH2" Residue "u TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 23": "NH1" <-> "NH2" Residue "u ARG 33": "NH1" <-> "NH2" Residue "u ARG 43": "NH1" <-> "NH2" Residue "u ARG 44": "NH1" <-> "NH2" Residue "u ARG 56": "NH1" <-> "NH2" Residue "u ARG 75": "NH1" <-> "NH2" Residue "u ARG 80": "NH1" <-> "NH2" Residue "u ARG 83": "NH1" <-> "NH2" Residue "u ARG 105": "NH1" <-> "NH2" Residue "u ARG 111": "NH1" <-> "NH2" Residue "u ARG 113": "NH1" <-> "NH2" Residue "u ARG 122": "NH1" <-> "NH2" Residue "w ARG 101": "NH1" <-> "NH2" Residue "w ARG 128": "NH1" <-> "NH2" Residue "x PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 85": "NH1" <-> "NH2" Residue "y ARG 100": "NH1" <-> "NH2" Residue "y TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 6": "NH1" <-> "NH2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "4 ARG 29": "NH1" <-> "NH2" Residue "4 ARG 75": "NH1" <-> "NH2" Residue "4 ARG 134": "NH1" <-> "NH2" Residue "4 ARG 224": "NH1" <-> "NH2" Residue "4 ARG 232": "NH1" <-> "NH2" Residue "4 ARG 243": "NH1" <-> "NH2" Residue "4 TYR 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 362": "NH1" <-> "NH2" Residue "5 ARG 72": "NH1" <-> "NH2" Residue "5 ARG 94": "NH1" <-> "NH2" Residue "5 ARG 108": "NH1" <-> "NH2" Residue "LL ARG 12": "NH1" <-> "NH2" Residue "MM PHE 261": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 157395 Number of models: 1 Model: "" Number of chains: 63 Chain: "2" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 3441 Classifications: {'RNA': 162} Modifications used: {'rna2p_pur': 17, 'rna2p_pyr': 15, 'rna3p_pur': 65, 'rna3p_pyr': 65} Link IDs: {'rna2p': 32, 'rna3p': 129} Chain: "A" Number of atoms: 1634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1634 Classifications: {'peptide': 213} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 201} Chain: "B" Number of atoms: 3081 Number of conformers: 1 Conformer: "" Number of residues, atoms: 386, 3081 Classifications: {'peptide': 386} Link IDs: {'PCIS': 2, 'PTRANS': 12, 'TRANS': 371} Chain: "C" Number of atoms: 2749 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 2749 Classifications: {'peptide': 361} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 343} Chain: "D" Number of atoms: 2211 Number of conformers: 1 Conformer: "" Number of residues, atoms: 276, 2211 Classifications: {'peptide': 276} Link IDs: {'CIS': 2, 'PTRANS': 10, 'TRANS': 263} Chain breaks: 1 Chain: "E" Number of atoms: 1239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1239 Classifications: {'peptide': 156} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 147} Chain breaks: 1 Chain: "F" Number of atoms: 1784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1784 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 10, 'TRANS': 211} Chain: "G" Number of atoms: 1817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1817 Classifications: {'peptide': 233} Link IDs: {'CIS': 1, 'PTRANS': 12, 'TRANS': 219} Chain: "H" Number of atoms: 1518 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1518 Classifications: {'peptide': 191} Link IDs: {'CIS': 2, 'PTRANS': 4, 'TRANS': 184} Chain: "I" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1059 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 4, 'TRANS': 126} Chain: "J" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 1353 Classifications: {'peptide': 169} Link IDs: {'PTRANS': 5, 'TRANS': 163} Chain: "L" Number of atoms: 1499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1499 Classifications: {'peptide': 187} Link IDs: {'PTRANS': 8, 'TRANS': 178} Chain: "M" Number of atoms: 1059 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1059 Classifications: {'peptide': 137} Link IDs: {'CIS': 1, 'PTRANS': 4, 'TRANS': 131} Chain: "N" Number of atoms: 1720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1720 Classifications: {'peptide': 203} Link IDs: {'PTRANS': 7, 'TRANS': 195} Chain: "O" Number of atoms: 1555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1555 Classifications: {'peptide': 197} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 188} Chain: "P" Number of atoms: 1442 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1442 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 5, 'TRANS': 177} Chain: "Q" Number of atoms: 1035 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1035 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 7, 'TRANS': 126} Chain: "R" Number of atoms: 1258 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1258 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 2, 'TRANS': 153} Chain: "S" Number of atoms: 1437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1437 Classifications: {'peptide': 171} Link IDs: {'CIS': 2, 'PTRANS': 7, 'TRANS': 161} Chain: "T" Number of atoms: 943 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 943 Classifications: {'peptide': 119} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 112} Chain breaks: 1 Chain: "U" Number of atoms: 844 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 844 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 3, 'TRANS': 102} Chain: "V" Number of atoms: 1003 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1003 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 7, 'TRANS': 128} Chain: "W" Number of atoms: 1885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1885 Classifications: {'peptide': 234} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 222} Chain: "X" Number of atoms: 977 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 977 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain: "Y" Number of atoms: 993 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 993 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 5, 'TRANS': 120} Chain: "Z" Number of atoms: 1092 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 1092 Classifications: {'peptide': 135} Link IDs: {'CIS': 1, 'PTRANS': 6, 'TRANS': 127} Chain: "a" Number of atoms: 735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 735 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 5, 'TRANS': 87} Chain: "b" Number of atoms: 5185 Number of conformers: 1 Conformer: "" Number of residues, atoms: 642, 5185 Classifications: {'peptide': 642} Link IDs: {'CIS': 1, 'PTRANS': 24, 'TRANS': 616} Chain breaks: 1 Chain: "c" Number of atoms: 743 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 743 Classifications: {'peptide': 97} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 95} Chain: "d" Number of atoms: 873 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 873 Classifications: {'peptide': 107} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 102} Chain: "e" Number of atoms: 1020 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1020 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "f" Number of atoms: 850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 850 Classifications: {'peptide': 106} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 101} Chain: "g" Number of atoms: 881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 881 Classifications: {'peptide': 112} Link IDs: {'PTRANS': 4, 'TRANS': 107} Chain: "h" Number of atoms: 969 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 969 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 4, 'TRANS': 114} Chain: "i" Number of atoms: 771 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 771 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 3, 'TRANS': 95} Chain: "j" Number of atoms: 681 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 681 Classifications: {'peptide': 87} Link IDs: {'PCIS': 1, 'PTRANS': 1, 'TRANS': 84} Chain: "k" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 612 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 3, 'TRANS': 73} Chain: "l" Number of atoms: 436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 436 Classifications: {'peptide': 50} Link IDs: {'PTRANS': 2, 'TRANS': 47} Chain: "m" Number of atoms: 3774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 469, 3774 Classifications: {'peptide': 469} Link IDs: {'CIS': 7, 'PTRANS': 22, 'TRANS': 439} Chain breaks: 1 Chain: "n" Number of atoms: 3030 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 3030 Classifications: {'peptide': 371} Link IDs: {'CIS': 4, 'PCIS': 2, 'PTRANS': 19, 'TRANS': 345} Chain breaks: 2 Chain: "p" Number of atoms: 694 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 694 Classifications: {'peptide': 91} Link IDs: {'TRANS': 90} Chain: "r" Number of atoms: 1860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 1860 Classifications: {'peptide': 230} Link IDs: {'PTRANS': 10, 'TRANS': 219} Chain breaks: 2 Chain: "s" Number of atoms: 573 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 573 Classifications: {'peptide': 69} Link IDs: {'PTRANS': 3, 'TRANS': 65} Chain breaks: 1 Chain: "u" Number of atoms: 1265 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1265 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 5, 'TRANS': 144} Chain: "v" Number of atoms: 2318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2318 Classifications: {'peptide': 287} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 273} Chain breaks: 1 Chain: "w" Number of atoms: 1448 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1448 Classifications: {'peptide': 182} Link IDs: {'CIS': 1, 'PTRANS': 12, 'TRANS': 168} Chain breaks: 1 Chain: "x" Number of atoms: 3807 Number of conformers: 1 Conformer: "" Number of residues, atoms: 488, 3807 Classifications: {'peptide': 488} Link IDs: {'CIS': 1, 'PTRANS': 25, 'TRANS': 461} Chain breaks: 5 Chain: "y" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1849 Classifications: {'peptide': 244} Link IDs: {'CIS': 1, 'PTRANS': 8, 'TRANS': 234} Chain: "z" Number of atoms: 444 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 444 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain: "1" Number of atoms: 65427 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3058, 65427 Classifications: {'RNA': 3058} Modifications used: {'rna2p_pur': 349, 'rna2p_pyr': 262, 'rna3p_pur': 1352, 'rna3p_pyr': 1095} Link IDs: {'rna2p': 611, 'rna3p': 2446} Chain breaks: 9 Chain: "3" Number of atoms: 2579 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 2579 Classifications: {'RNA': 121} Modifications used: {'rna2p_pur': 6, 'rna2p_pyr': 7, 'rna3p_pur': 57, 'rna3p_pyr': 51} Link IDs: {'rna2p': 12, 'rna3p': 108} Chain: "4" Number of atoms: 3999 Number of conformers: 1 Conformer: "" Number of residues, atoms: 516, 3999 Classifications: {'peptide': 516} Link IDs: {'CIS': 2, 'PTRANS': 25, 'TRANS': 488} Chain breaks: 3 Chain: "5" Number of atoms: 645 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 645 Classifications: {'peptide': 73} Link IDs: {'TRANS': 72} Chain: "KK" Number of atoms: 661 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 661 Classifications: {'peptide': 86} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 84} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "LL" Number of atoms: 894 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 894 Classifications: {'peptide': 113} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 3, 'TRANS': 109} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "MM" Number of atoms: 7619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 977, 7619 Classifications: {'peptide': 977} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 46} Link IDs: {'PCIS': 1, 'PTRANS': 41, 'TRANS': 934} Chain breaks: 2 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 223 Unresolved non-hydrogen angles: 260 Unresolved non-hydrogen dihedrals: 185 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 2, 'ASN:plan1': 1, 'ASP:plan': 6, 'PHE:plan': 1, 'GLU:plan': 13, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 121 Chain: "NN" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 55 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'TRANS': 10} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'UNK:plan-1': 11} Unresolved non-hydrogen planarities: 11 Chain: "I" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "j" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "m" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "p" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "u" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 19898 SG CYS I 51 137.444 188.548 129.493 1.00217.17 S ATOM 19922 SG CYS I 54 141.609 186.057 129.538 1.00221.80 S ATOM 52791 SG CYS j 19 167.635 110.045 177.237 1.00135.52 S ATOM 52816 SG CYS j 22 168.655 108.045 173.657 1.00131.01 S ATOM 52916 SG CYS j 34 165.192 109.225 174.259 1.00126.85 S ATOM 52934 SG CYS j 37 166.183 106.746 176.571 1.00123.12 S ATOM 61498 SG CYS p 39 129.102 161.981 198.122 1.00144.41 S ATOM 61521 SG CYS p 42 132.029 164.091 199.119 1.00145.76 S ATOM 61630 SG CYS p 57 131.785 162.601 195.838 1.00149.20 S ATOM 64613 SG CYS u 36 158.791 179.390 111.220 1.00175.47 S Residues with excluded nonbonded symmetry interactions: 197 residue: pdb=" N VAL O 3 " occ=0.50 ... (5 atoms not shown) pdb=" CG2 VAL O 3 " occ=0.50 residue: pdb=" N GLU O 4 " occ=0.50 ... (7 atoms not shown) pdb=" OE2 GLU O 4 " occ=0.50 residue: pdb=" N PRO O 5 " occ=0.50 ... (5 atoms not shown) pdb=" CD PRO O 5 " occ=0.50 residue: pdb=" N VAL O 6 " occ=0.50 ... (5 atoms not shown) pdb=" CG2 VAL O 6 " occ=0.50 residue: pdb=" N VAL O 7 " occ=0.50 ... (5 atoms not shown) pdb=" CG2 VAL O 7 " occ=0.50 residue: pdb=" N VAL O 8 " occ=0.50 ... (5 atoms not shown) pdb=" CG2 VAL O 8 " occ=0.50 residue: pdb=" N ILE O 9 " occ=0.50 ... (6 atoms not shown) pdb=" CD1 ILE O 9 " occ=0.50 residue: pdb=" N ASP O 10 " occ=0.50 ... (6 atoms not shown) pdb=" OD2 ASP O 10 " occ=0.50 residue: pdb=" N GLY O 11 " occ=0.50 ... (2 atoms not shown) pdb=" O GLY O 11 " occ=0.50 residue: pdb=" N LYS O 12 " occ=0.50 ... (7 atoms not shown) pdb=" NZ LYS O 12 " occ=0.50 residue: pdb=" N GLY O 13 " occ=0.50 ... (2 atoms not shown) pdb=" O GLY O 13 " occ=0.50 residue: pdb=" N HIS O 14 " occ=0.50 ... (8 atoms not shown) pdb=" NE2 HIS O 14 " occ=0.50 ... (remaining 185 not shown) Time building chain proxies: 58.69, per 1000 atoms: 0.37 Number of scatterers: 157395 At special positions: 0 Unit cell: (275.4, 232.2, 305.1, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 S 263 16.00 P 3347 15.00 Mg 2 11.99 O 38816 8.00 N 28681 7.00 C 86282 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS g 44 " - pdb=" SG CYS g 47 " distance=2.03 Simple disulfide: pdb=" SG CYS g 44 " - pdb=" SG CYS g 81 " distance=2.03 Simple disulfide: pdb=" SG CYS g 47 " - pdb=" SG CYS g 81 " distance=2.01 Simple disulfide: pdb=" SG CYS g 47 " - pdb=" SG CYS g 84 " distance=2.02 Simple disulfide: pdb=" SG CYS u 6 " - pdb=" SG CYS u 9 " distance=2.02 Simple disulfide: pdb=" SG CYS u 9 " - pdb=" SG CYS u 32 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 69.31 Conformation dependent library (CDL) restraints added in 11.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN I 201 " pdb="ZN ZN I 201 " - pdb=" NE2 HIS I 67 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 51 " pdb="ZN ZN I 201 " - pdb=" SG CYS I 54 " pdb=" ZN j 100 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 37 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 22 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 19 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 34 " pdb=" ZN p 501 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 42 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 39 " pdb="ZN ZN p 501 " - pdb=" SG CYS p 57 " pdb=" ZN u 201 " pdb="ZN ZN u 201 " - pdb=" SG CYS u 36 " Number of angles added : 6 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 20338 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: 385 helices and 92 sheets defined 46.1% alpha, 12.9% beta 875 base pairs and 1594 stacking pairs defined. Time for finding SS restraints: 89.70 Creating SS restraints... Processing helix chain 'A' and resid 5 through 13 removed outlier: 4.478A pdb=" N GLY A 11 " --> pdb=" O ASN A 7 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N ALA A 12 " --> pdb=" O GLN A 8 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N GLY A 13 " --> pdb=" O ARG A 9 " (cutoff:3.500A) Processing helix chain 'A' and resid 33 through 39 Processing helix chain 'A' and resid 103 through 108 removed outlier: 4.246A pdb=" N VAL A 107 " --> pdb=" O PRO A 103 " (cutoff:3.500A) Proline residue: A 108 - end of helix No H-bonds generated for 'chain 'A' and resid 103 through 108' Processing helix chain 'A' and resid 181 through 193 removed outlier: 4.536A pdb=" N LEU A 191 " --> pdb=" O HIS A 187 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LYS A 192 " --> pdb=" O LYS A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 200 through 205 removed outlier: 3.973A pdb=" N MET A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N ASN A 205 " --> pdb=" O GLY A 201 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 200 through 205' Processing helix chain 'B' and resid 111 through 120 removed outlier: 3.744A pdb=" N LYS B 115 " --> pdb=" O SER B 111 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N LYS B 120 " --> pdb=" O ARG B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 139 removed outlier: 3.829A pdb=" N ALA B 135 " --> pdb=" O THR B 131 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LYS B 136 " --> pdb=" O LYS B 132 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N TYR B 137 " --> pdb=" O TYR B 133 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N GLN B 139 " --> pdb=" O ALA B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 141 through 154 removed outlier: 5.217A pdb=" N GLU B 145 " --> pdb=" O GLY B 141 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG B 146 " --> pdb=" O ALA B 142 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU B 147 " --> pdb=" O GLY B 143 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 170 removed outlier: 3.927A pdb=" N THR B 169 " --> pdb=" O GLN B 165 " (cutoff:3.500A) Proline residue: B 170 - end of helix No H-bonds generated for 'chain 'B' and resid 165 through 170' Processing helix chain 'B' and resid 187 through 199 removed outlier: 3.589A pdb=" N LYS B 191 " --> pdb=" O SER B 187 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N TRP B 194 " --> pdb=" O GLU B 190 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU B 197 " --> pdb=" O ASP B 193 " (cutoff:3.500A) Processing helix chain 'B' and resid 204 through 209 removed outlier: 4.333A pdb=" N VAL B 208 " --> pdb=" O ALA B 204 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 234 Processing helix chain 'B' and resid 347 through 352 removed outlier: 4.062A pdb=" N LEU B 351 " --> pdb=" O SER B 347 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU B 352 " --> pdb=" O ARG B 348 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 347 through 352' Processing helix chain 'B' and resid 372 through 381 removed outlier: 3.981A pdb=" N LYS B 376 " --> pdb=" O THR B 372 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N MET B 380 " --> pdb=" O LYS B 376 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY B 381 " --> pdb=" O HIS B 377 " (cutoff:3.500A) Processing helix chain 'C' and resid 31 through 46 removed outlier: 3.536A pdb=" N ASN C 43 " --> pdb=" O PHE C 39 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LYS C 44 " --> pdb=" O THR C 40 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASN C 45 " --> pdb=" O SER C 41 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N LYS C 46 " --> pdb=" O VAL C 42 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 129 removed outlier: 3.652A pdb=" N ALA C 121 " --> pdb=" O GLU C 117 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N THR C 122 " --> pdb=" O LYS C 118 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA C 123 " --> pdb=" O ARG C 119 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N THR C 129 " --> pdb=" O ALA C 125 " (cutoff:3.500A) Processing helix chain 'C' and resid 131 through 139 removed outlier: 6.242A pdb=" N VAL C 135 " --> pdb=" O VAL C 131 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 159 removed outlier: 4.489A pdb=" N SER C 158 " --> pdb=" O THR C 154 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N ILE C 159 " --> pdb=" O ASP C 155 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 154 through 159' Processing helix chain 'C' and resid 161 through 173 removed outlier: 3.670A pdb=" N LEU C 169 " --> pdb=" O ALA C 165 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 185 removed outlier: 4.353A pdb=" N LEU C 182 " --> pdb=" O LEU C 178 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LYS C 183 " --> pdb=" O LEU C 179 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N SER C 184 " --> pdb=" O LYS C 180 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N LYS C 185 " --> pdb=" O VAL C 181 " (cutoff:3.500A) Processing helix chain 'C' and resid 191 through 196 removed outlier: 3.802A pdb=" N ARG C 195 " --> pdb=" O LYS C 191 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ASN C 196 " --> pdb=" O GLY C 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 191 through 196' Processing helix chain 'C' and resid 214 through 221 removed outlier: 4.711A pdb=" N ASN C 221 " --> pdb=" O LYS C 217 " (cutoff:3.500A) Processing helix chain 'C' and resid 234 through 240 Proline residue: C 240 - end of helix Processing helix chain 'C' and resid 251 through 262 removed outlier: 3.664A pdb=" N LEU C 258 " --> pdb=" O ALA C 254 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ASP C 259 " --> pdb=" O PHE C 255 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N GLN C 260 " --> pdb=" O THR C 256 " (cutoff:3.500A) Processing helix chain 'C' and resid 285 through 292 Processing helix chain 'C' and resid 293 through 300 removed outlier: 6.025A pdb=" N ARG C 300 " --> pdb=" O GLN C 296 " (cutoff:3.500A) Processing helix chain 'C' and resid 320 through 328 removed outlier: 3.616A pdb=" N LEU C 324 " --> pdb=" O ASN C 320 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN C 328 " --> pdb=" O LEU C 324 " (cutoff:3.500A) Processing helix chain 'C' and resid 329 through 338 removed outlier: 4.382A pdb=" N VAL C 333 " --> pdb=" O PRO C 329 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA C 335 " --> pdb=" O ALA C 331 " (cutoff:3.500A) Processing helix chain 'C' and resid 352 through 361 Processing helix chain 'D' and resid 9 through 16 Processing helix chain 'D' and resid 20 through 26 removed outlier: 4.961A pdb=" N GLY D 26 " --> pdb=" O ARG D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 45 removed outlier: 3.553A pdb=" N ARG D 35 " --> pdb=" O TYR D 31 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLN D 39 " --> pdb=" O ARG D 35 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N HIS D 40 " --> pdb=" O LEU D 36 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N LYS D 41 " --> pdb=" O VAL D 37 " (cutoff:3.500A) removed outlier: 7.557A pdb=" N ALA D 42 " --> pdb=" O THR D 38 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N LYS D 43 " --> pdb=" O GLN D 39 " (cutoff:3.500A) removed outlier: 7.355A pdb=" N TYR D 44 " --> pdb=" O HIS D 40 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N ASN D 45 " --> pdb=" O LYS D 41 " (cutoff:3.500A) Processing helix chain 'D' and resid 79 through 87 removed outlier: 4.157A pdb=" N LEU D 83 " --> pdb=" O TYR D 79 " (cutoff:3.500A) Proline residue: D 84 - end of helix Processing helix chain 'D' and resid 94 through 114 removed outlier: 4.148A pdb=" N ALA D 98 " --> pdb=" O ASN D 94 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N TYR D 99 " --> pdb=" O TRP D 95 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA D 106 " --> pdb=" O GLY D 102 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG D 107 " --> pdb=" O LEU D 103 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 170 removed outlier: 3.832A pdb=" N GLY D 161 " --> pdb=" O ALA D 157 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA D 162 " --> pdb=" O ARG D 158 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU D 163 " --> pdb=" O VAL D 159 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLY D 165 " --> pdb=" O GLY D 161 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N ALA D 166 " --> pdb=" O ALA D 162 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER D 167 " --> pdb=" O LEU D 163 " (cutoff:3.500A) Processing helix chain 'D' and resid 191 through 201 removed outlier: 3.562A pdb=" N SER D 197 " --> pdb=" O GLU D 193 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N TYR D 198 " --> pdb=" O LEU D 194 " (cutoff:3.500A) Processing helix chain 'D' and resid 202 through 214 removed outlier: 3.775A pdb=" N ASP D 213 " --> pdb=" O GLU D 209 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP D 214 " --> pdb=" O GLU D 210 " (cutoff:3.500A) Processing helix chain 'D' and resid 215 through 223 removed outlier: 4.907A pdb=" N PHE D 223 " --> pdb=" O PHE D 219 " (cutoff:3.500A) Processing helix chain 'D' and resid 224 through 230 Processing helix chain 'D' and resid 233 through 251 removed outlier: 4.035A pdb=" N GLU D 237 " --> pdb=" O ALA D 233 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASP D 238 " --> pdb=" O ASP D 234 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N TYR D 240 " --> pdb=" O LEU D 236 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N THR D 241 " --> pdb=" O GLU D 237 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLU D 245 " --> pdb=" O THR D 241 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ALA D 246 " --> pdb=" O SER D 242 " (cutoff:3.500A) Proline residue: D 251 - end of helix Processing helix chain 'D' and resid 261 through 274 removed outlier: 3.715A pdb=" N TYR D 265 " --> pdb=" O THR D 261 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLU D 268 " --> pdb=" O GLN D 264 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N SER D 269 " --> pdb=" O TYR D 265 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N TYR D 272 " --> pdb=" O GLU D 268 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG D 273 " --> pdb=" O SER D 269 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N GLN D 274 " --> pdb=" O LYS D 270 " (cutoff:3.500A) Processing helix chain 'D' and resid 278 through 293 removed outlier: 3.748A pdb=" N ALA D 284 " --> pdb=" O GLU D 280 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYS D 289 " --> pdb=" O ARG D 285 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILE D 290 " --> pdb=" O VAL D 286 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ALA D 291 " --> pdb=" O ALA D 287 " (cutoff:3.500A) Processing helix chain 'E' and resid 80 through 85 removed outlier: 4.429A pdb=" N VAL E 84 " --> pdb=" O ASN E 80 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N ILE E 85 " --> pdb=" O ALA E 81 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 80 through 85' Processing helix chain 'E' and resid 102 through 107 removed outlier: 4.019A pdb=" N PHE E 106 " --> pdb=" O ASN E 102 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA E 107 " --> pdb=" O VAL E 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 102 through 107' Processing helix chain 'E' and resid 131 through 150 removed outlier: 3.514A pdb=" N GLN E 138 " --> pdb=" O ARG E 134 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL E 141 " --> pdb=" O ASP E 137 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASP E 142 " --> pdb=" O GLN E 138 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS E 143 " --> pdb=" O LYS E 139 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ALA E 144 " --> pdb=" O VAL E 140 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU E 145 " --> pdb=" O VAL E 141 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ALA E 147 " --> pdb=" O LYS E 143 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU E 148 " --> pdb=" O ALA E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 162 removed outlier: 5.757A pdb=" N SER E 162 " --> pdb=" O TYR E 158 " (cutoff:3.500A) Processing helix chain 'F' and resid 26 through 73 removed outlier: 4.802A pdb=" N ARG F 30 " --> pdb=" O VAL F 26 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA F 42 " --> pdb=" O LYS F 38 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLU F 56 " --> pdb=" O GLN F 52 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N GLU F 59 " --> pdb=" O TYR F 55 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS F 66 " --> pdb=" O ILE F 62 " (cutoff:3.500A) Processing helix chain 'F' and resid 96 through 107 removed outlier: 3.732A pdb=" N VAL F 102 " --> pdb=" O LYS F 98 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN F 104 " --> pdb=" O ARG F 100 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 131 removed outlier: 3.832A pdb=" N LEU F 126 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU F 127 " --> pdb=" O THR F 123 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS F 128 " --> pdb=" O LEU F 124 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 150 removed outlier: 3.563A pdb=" N GLN F 146 " --> pdb=" O SER F 142 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU F 147 " --> pdb=" O THR F 143 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 173 removed outlier: 4.283A pdb=" N ILE F 169 " --> pdb=" O ASP F 165 " (cutoff:3.500A) Processing helix chain 'F' and resid 180 through 191 removed outlier: 4.414A pdb=" N LEU F 184 " --> pdb=" O SER F 180 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N VAL F 191 " --> pdb=" O GLU F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 194 through 203 removed outlier: 3.948A pdb=" N LEU F 202 " --> pdb=" O ALA F 198 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N TRP F 203 " --> pdb=" O ASN F 199 " (cutoff:3.500A) Processing helix chain 'F' and resid 234 through 244 removed outlier: 4.437A pdb=" N LYS F 238 " --> pdb=" O GLU F 234 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU F 239 " --> pdb=" O PHE F 235 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LYS F 241 " --> pdb=" O ASN F 237 " (cutoff:3.500A) Processing helix chain 'G' and resid 53 through 69 removed outlier: 3.674A pdb=" N ILE G 67 " --> pdb=" O LYS G 63 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU G 69 " --> pdb=" O LEU G 65 " (cutoff:3.500A) Processing helix chain 'G' and resid 72 through 81 removed outlier: 4.448A pdb=" N ALA G 76 " --> pdb=" O PRO G 72 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N GLN G 77 " --> pdb=" O PRO G 73 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N PHE G 78 " --> pdb=" O THR G 74 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N GLN G 79 " --> pdb=" O ILE G 75 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N TYR G 80 " --> pdb=" O ALA G 76 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N THR G 81 " --> pdb=" O GLN G 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 72 through 81' Processing helix chain 'G' and resid 84 through 98 removed outlier: 3.594A pdb=" N LYS G 92 " --> pdb=" O ALA G 88 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU G 93 " --> pdb=" O GLU G 89 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS G 96 " --> pdb=" O LYS G 92 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TYR G 97 " --> pdb=" O LEU G 93 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG G 98 " --> pdb=" O PHE G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 117 removed outlier: 3.673A pdb=" N LEU G 109 " --> pdb=" O LYS G 105 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR G 110 " --> pdb=" O LYS G 106 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ALA G 117 " --> pdb=" O ALA G 113 " (cutoff:3.500A) Processing helix chain 'G' and resid 135 through 146 removed outlier: 4.443A pdb=" N GLU G 144 " --> pdb=" O VAL G 140 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ASN G 145 " --> pdb=" O ALA G 141 " (cutoff:3.500A) removed outlier: 4.871A pdb=" N LYS G 146 " --> pdb=" O LEU G 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 159 through 174 removed outlier: 4.684A pdb=" N VAL G 163 " --> pdb=" O PRO G 159 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL G 164 " --> pdb=" O ILE G 160 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N PHE G 165 " --> pdb=" O GLU G 161 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N LEU G 166 " --> pdb=" O LEU G 162 " (cutoff:3.500A) Proline residue: G 167 - end of helix Processing helix chain 'G' and resid 182 through 191 removed outlier: 3.696A pdb=" N LEU G 186 " --> pdb=" O GLY G 182 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N VAL G 190 " --> pdb=" O LEU G 186 " (cutoff:3.500A) Processing helix chain 'G' and resid 204 through 227 removed outlier: 3.740A pdb=" N GLU G 208 " --> pdb=" O ARG G 204 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N ALA G 209 " --> pdb=" O ALA G 205 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N ALA G 210 " --> pdb=" O GLU G 206 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU G 211 " --> pdb=" O ASP G 207 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA G 220 " --> pdb=" O SER G 216 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N ASP G 224 " --> pdb=" O ALA G 220 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N LYS G 225 " --> pdb=" O ASN G 221 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ASP G 227 " --> pdb=" O ALA G 223 " (cutoff:3.500A) Processing helix chain 'G' and resid 239 through 255 removed outlier: 3.662A pdb=" N SER G 253 " --> pdb=" O ARG G 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 84 removed outlier: 3.804A pdb=" N THR H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS H 72 " --> pdb=" O LEU H 68 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 166 removed outlier: 3.812A pdb=" N VAL H 154 " --> pdb=" O SER H 150 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ASN H 157 " --> pdb=" O ASP H 153 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU H 161 " --> pdb=" O ASN H 157 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N CYS H 165 " --> pdb=" O LEU H 161 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N ARG H 166 " --> pdb=" O GLN H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 176 removed outlier: 3.579A pdb=" N PHE H 175 " --> pdb=" O ASP H 171 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N LEU H 176 " --> pdb=" O ILE H 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 171 through 176' Processing helix chain 'I' and resid 2 through 9 Processing helix chain 'I' and resid 17 through 27 removed outlier: 3.986A pdb=" N ILE I 21 " --> pdb=" O ASP I 17 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N THR I 27 " --> pdb=" O ASN I 23 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 37 removed outlier: 3.508A pdb=" N GLN I 37 " --> pdb=" O LYS I 33 " (cutoff:3.500A) Processing helix chain 'I' and resid 60 through 70 removed outlier: 3.795A pdb=" N LEU I 64 " --> pdb=" O THR I 60 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS I 69 " --> pdb=" O LYS I 65 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY I 70 " --> pdb=" O THR I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 71 through 82 removed outlier: 3.557A pdb=" N GLU I 79 " --> pdb=" O ARG I 75 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ARG I 81 " --> pdb=" O VAL I 77 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N GLY I 82 " --> pdb=" O LYS I 78 " (cutoff:3.500A) Processing helix chain 'I' and resid 86 through 95 removed outlier: 4.108A pdb=" N ALA I 94 " --> pdb=" O SER I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 131 removed outlier: 3.590A pdb=" N ASN I 103 " --> pdb=" O ASN I 99 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARG I 104 " --> pdb=" O LYS I 100 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N VAL I 112 " --> pdb=" O ILE I 108 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N GLY I 113 " --> pdb=" O THR I 109 " (cutoff:3.500A) Proline residue: I 114 - end of helix removed outlier: 4.134A pdb=" N THR I 130 " --> pdb=" O HIS I 126 " (cutoff:3.500A) Processing helix chain 'J' and resid 27 through 41 removed outlier: 3.692A pdb=" N ALA J 33 " --> pdb=" O ARG J 29 " (cutoff:3.500A) Processing helix chain 'J' and resid 73 through 88 removed outlier: 3.512A pdb=" N GLU J 77 " --> pdb=" O GLY J 73 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG J 82 " --> pdb=" O GLU J 78 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY J 83 " --> pdb=" O ILE J 79 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL J 86 " --> pdb=" O ARG J 82 " (cutoff:3.500A) Processing helix chain 'J' and resid 136 through 141 removed outlier: 3.521A pdb=" N ARG J 140 " --> pdb=" O ALA J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 149 through 154 removed outlier: 5.203A pdb=" N THR J 154 " --> pdb=" O ASN J 150 " (cutoff:3.500A) Processing helix chain 'J' and resid 155 through 167 removed outlier: 3.599A pdb=" N GLN J 165 " --> pdb=" O SER J 161 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N LYS J 166 " --> pdb=" O TRP J 162 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N TYR J 167 " --> pdb=" O PHE J 163 " (cutoff:3.500A) Processing helix chain 'L' and resid 27 through 47 Processing helix chain 'L' and resid 76 through 84 removed outlier: 4.499A pdb=" N VAL L 80 " --> pdb=" O THR L 76 " (cutoff:3.500A) Processing helix chain 'L' and resid 86 through 94 removed outlier: 4.033A pdb=" N THR L 92 " --> pdb=" O ALA L 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 123 removed outlier: 3.548A pdb=" N VAL L 113 " --> pdb=" O PHE L 109 " (cutoff:3.500A) Processing helix chain 'L' and resid 140 through 146 Proline residue: L 146 - end of helix Processing helix chain 'L' and resid 165 through 180 removed outlier: 5.570A pdb=" N THR L 169 " --> pdb=" O SER L 165 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU L 170 " --> pdb=" O ALA L 166 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA L 173 " --> pdb=" O THR L 169 " (cutoff:3.500A) Processing helix chain 'L' and resid 181 through 193 removed outlier: 4.225A pdb=" N ALA L 193 " --> pdb=" O GLU L 189 " (cutoff:3.500A) Processing helix chain 'M' and resid 59 through 64 removed outlier: 4.490A pdb=" N VAL M 63 " --> pdb=" O ASN M 59 " (cutoff:3.500A) removed outlier: 5.133A pdb=" N VAL M 64 " --> pdb=" O LEU M 60 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 59 through 64' Processing helix chain 'M' and resid 77 through 89 Processing helix chain 'M' and resid 90 through 97 removed outlier: 3.542A pdb=" N ALA M 95 " --> pdb=" O CYS M 91 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA M 96 " --> pdb=" O GLU M 92 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N SER M 97 " --> pdb=" O LYS M 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 98 through 112 removed outlier: 3.702A pdb=" N ALA M 111 " --> pdb=" O GLU M 107 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU M 112 " --> pdb=" O ARG M 108 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 136 removed outlier: 3.818A pdb=" N MET M 121 " --> pdb=" O ARG M 117 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N VAL M 122 " --> pdb=" O PHE M 118 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ALA M 136 " --> pdb=" O LYS M 132 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 14 removed outlier: 3.653A pdb=" N LEU N 7 " --> pdb=" O ALA N 3 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU N 10 " --> pdb=" O TYR N 6 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N LYS N 13 " --> pdb=" O GLU N 9 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N LYS N 14 " --> pdb=" O LEU N 10 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 34 removed outlier: 3.713A pdb=" N TRP N 28 " --> pdb=" O ARG N 24 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLN N 32 " --> pdb=" O TRP N 28 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LYS N 33 " --> pdb=" O GLU N 29 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N ASN N 34 " --> pdb=" O TYR N 30 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 52 Processing helix chain 'N' and resid 97 through 111 removed outlier: 3.763A pdb=" N THR N 101 " --> pdb=" O SER N 97 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU N 103 " --> pdb=" O ARG N 99 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLU N 104 " --> pdb=" O ALA N 100 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ARG N 109 " --> pdb=" O ARG N 105 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ALA N 111 " --> pdb=" O GLY N 107 " (cutoff:3.500A) Processing helix chain 'N' and resid 139 through 146 removed outlier: 4.429A pdb=" N ASP N 145 " --> pdb=" O ALA N 141 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N ALA N 146 " --> pdb=" O ILE N 142 " (cutoff:3.500A) Processing helix chain 'N' and resid 147 through 153 removed outlier: 6.935A pdb=" N ILE N 151 " --> pdb=" O ARG N 147 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N CYS N 152 " --> pdb=" O TYR N 148 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASP N 153 " --> pdb=" O ASN N 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 147 through 153' Processing helix chain 'N' and resid 158 through 163 Processing helix chain 'N' and resid 165 through 173 Processing helix chain 'N' and resid 186 through 196 removed outlier: 3.536A pdb=" N GLN N 194 " --> pdb=" O THR N 190 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N THR N 196 " --> pdb=" O LYS N 192 " (cutoff:3.500A) Processing helix chain 'O' and resid 15 through 30 removed outlier: 3.891A pdb=" N VAL O 22 " --> pdb=" O ARG O 18 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LYS O 25 " --> pdb=" O SER O 21 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLN O 26 " --> pdb=" O VAL O 22 " (cutoff:3.500A) Processing helix chain 'O' and resid 46 through 61 removed outlier: 3.646A pdb=" N ASN O 50 " --> pdb=" O GLU O 46 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N PHE O 57 " --> pdb=" O LYS O 53 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS O 60 " --> pdb=" O ASP O 56 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ALA O 61 " --> pdb=" O PHE O 57 " (cutoff:3.500A) Processing helix chain 'O' and resid 65 through 70 removed outlier: 3.776A pdb=" N GLY O 69 " --> pdb=" O ASN O 65 " (cutoff:3.500A) Proline residue: O 70 - end of helix No H-bonds generated for 'chain 'O' and resid 65 through 70' Processing helix chain 'O' and resid 75 through 89 removed outlier: 4.181A pdb=" N MET O 87 " --> pdb=" O ALA O 83 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N VAL O 88 " --> pdb=" O LEU O 84 " (cutoff:3.500A) removed outlier: 5.257A pdb=" N SER O 89 " --> pdb=" O ARG O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 103 removed outlier: 3.955A pdb=" N ARG O 101 " --> pdb=" O ALA O 97 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU O 102 " --> pdb=" O ALA O 98 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N LYS O 103 " --> pdb=" O LEU O 99 " (cutoff:3.500A) Processing helix chain 'O' and resid 110 through 116 removed outlier: 8.166A pdb=" N LYS O 114 " --> pdb=" O PRO O 110 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N LYS O 115 " --> pdb=" O PRO O 111 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N LYS O 116 " --> pdb=" O TYR O 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 110 through 116' Processing helix chain 'O' and resid 124 through 129 Processing helix chain 'O' and resid 137 through 146 removed outlier: 4.019A pdb=" N LEU O 141 " --> pdb=" O THR O 137 " (cutoff:3.500A) Processing helix chain 'O' and resid 151 through 183 removed outlier: 3.607A pdb=" N LYS O 161 " --> pdb=" O GLU O 157 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LYS O 176 " --> pdb=" O ARG O 172 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS O 177 " --> pdb=" O ALA O 173 " (cutoff:3.500A) Processing helix chain 'O' and resid 188 through 198 Processing helix chain 'P' and resid 10 through 15 removed outlier: 4.344A pdb=" N SER P 14 " --> pdb=" O ASN P 10 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N ALA P 15 " --> pdb=" O PRO P 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 10 through 15' Processing helix chain 'P' and resid 25 through 37 removed outlier: 3.845A pdb=" N ILE P 36 " --> pdb=" O THR P 32 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASN P 37 " --> pdb=" O ALA P 33 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 54 removed outlier: 3.654A pdb=" N ALA P 44 " --> pdb=" O GLU P 40 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LYS P 46 " --> pdb=" O THR P 42 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU P 52 " --> pdb=" O LEU P 48 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP P 53 " --> pdb=" O GLU P 49 " (cutoff:3.500A) Processing helix chain 'P' and resid 72 through 77 removed outlier: 4.932A pdb=" N PHE P 76 " --> pdb=" O GLN P 72 " (cutoff:3.500A) Processing helix chain 'P' and resid 84 through 106 removed outlier: 3.581A pdb=" N VAL P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N PHE P 90 " --> pdb=" O LYS P 86 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU P 94 " --> pdb=" O PHE P 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 169 through 184 removed outlier: 4.214A pdb=" N ALA P 184 " --> pdb=" O LYS P 180 " (cutoff:3.500A) Processing helix chain 'Q' and resid 23 through 40 removed outlier: 3.594A pdb=" N ARG Q 39 " --> pdb=" O PHE Q 35 " (cutoff:3.500A) Processing helix chain 'Q' and resid 42 through 54 removed outlier: 4.284A pdb=" N LYS Q 46 " --> pdb=" O ALA Q 42 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N VAL Q 47 " --> pdb=" O PRO Q 43 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU Q 52 " --> pdb=" O VAL Q 48 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N PHE Q 53 " --> pdb=" O LEU Q 49 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LEU Q 54 " --> pdb=" O LYS Q 50 " (cutoff:3.500A) Processing helix chain 'Q' and resid 55 through 60 Proline residue: Q 60 - end of helix Processing helix chain 'Q' and resid 63 through 73 removed outlier: 3.581A pdb=" N ILE Q 67 " --> pdb=" O SER Q 63 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LYS Q 72 " --> pdb=" O ALA Q 68 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N GLN Q 73 " --> pdb=" O ARG Q 69 " (cutoff:3.500A) Processing helix chain 'Q' and resid 107 through 118 removed outlier: 3.533A pdb=" N ILE Q 114 " --> pdb=" O ALA Q 110 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL Q 115 " --> pdb=" O ARG Q 111 " (cutoff:3.500A) Processing helix chain 'Q' and resid 123 through 132 Proline residue: Q 132 - end of helix Processing helix chain 'R' and resid 4 through 16 removed outlier: 3.651A pdb=" N ALA R 12 " --> pdb=" O LYS R 8 " (cutoff:3.500A) Processing helix chain 'R' and resid 25 through 30 removed outlier: 4.058A pdb=" N THR R 29 " --> pdb=" O ASP R 25 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N SER R 30 " --> pdb=" O PRO R 26 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 25 through 30' Processing helix chain 'R' and resid 31 through 36 removed outlier: 3.842A pdb=" N ALA R 35 " --> pdb=" O GLU R 31 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N ASN R 36 " --> pdb=" O ILE R 32 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 31 through 36' Processing helix chain 'R' and resid 37 through 48 removed outlier: 3.884A pdb=" N ILE R 41 " --> pdb=" O SER R 37 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS R 43 " --> pdb=" O ASN R 39 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N GLY R 48 " --> pdb=" O LEU R 44 " (cutoff:3.500A) Processing helix chain 'R' and resid 60 through 73 removed outlier: 3.785A pdb=" N GLU R 72 " --> pdb=" O GLN R 68 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY R 73 " --> pdb=" O SER R 69 " (cutoff:3.500A) Processing helix chain 'R' and resid 77 through 82 removed outlier: 5.801A pdb=" N LYS R 82 " --> pdb=" O TYR R 78 " (cutoff:3.500A) Processing helix chain 'R' and resid 84 through 113 Proline residue: R 90 - end of helix removed outlier: 6.368A pdb=" N VAL R 93 " --> pdb=" O LEU R 89 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU R 102 " --> pdb=" O ARG R 98 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU R 106 " --> pdb=" O LEU R 102 " (cutoff:3.500A) Processing helix chain 'R' and resid 116 through 130 removed outlier: 4.207A pdb=" N LYS R 125 " --> pdb=" O HIS R 121 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN R 130 " --> pdb=" O GLU R 126 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 157 removed outlier: 3.535A pdb=" N VAL R 139 " --> pdb=" O LYS R 135 " (cutoff:3.500A) Processing helix chain 'S' and resid 33 through 49 removed outlier: 3.576A pdb=" N ALA S 37 " --> pdb=" O ASN S 33 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N TYR S 43 " --> pdb=" O SER S 39 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LYS S 47 " --> pdb=" O TYR S 43 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N HIS S 49 " --> pdb=" O LEU S 45 " (cutoff:3.500A) Processing helix chain 'S' and resid 98 through 114 removed outlier: 3.745A pdb=" N GLU S 104 " --> pdb=" O VAL S 100 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N THR S 105 " --> pdb=" O ALA S 101 " (cutoff:3.500A) Processing helix chain 'S' and resid 137 through 145 removed outlier: 4.300A pdb=" N PHE S 143 " --> pdb=" O TYR S 139 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N LEU S 144 " --> pdb=" O VAL S 140 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N THR S 145 " --> pdb=" O LYS S 141 " (cutoff:3.500A) Processing helix chain 'T' and resid 92 through 97 removed outlier: 4.033A pdb=" N ILE T 96 " --> pdb=" O ARG T 92 " (cutoff:3.500A) removed outlier: 5.664A pdb=" N LYS T 97 " --> pdb=" O VAL T 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 92 through 97' Processing helix chain 'T' and resid 102 through 123 removed outlier: 3.697A pdb=" N LYS T 110 " --> pdb=" O LEU T 106 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA T 121 " --> pdb=" O ALA T 117 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLY T 123 " --> pdb=" O ALA T 119 " (cutoff:3.500A) Processing helix chain 'U' and resid 19 through 26 removed outlier: 4.068A pdb=" N ASN U 25 " --> pdb=" O SER U 21 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLY U 26 " --> pdb=" O PRO U 22 " (cutoff:3.500A) Processing helix chain 'U' and resid 29 through 41 removed outlier: 3.738A pdb=" N TYR U 33 " --> pdb=" O ASP U 29 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ASP U 39 " --> pdb=" O LYS U 35 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N HIS U 40 " --> pdb=" O TYR U 36 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ILE U 41 " --> pdb=" O LEU U 37 " (cutoff:3.500A) Processing helix chain 'U' and resid 72 through 88 Processing helix chain 'V' and resid 66 through 71 removed outlier: 4.798A pdb=" N LYS V 71 " --> pdb=" O PRO V 67 " (cutoff:3.500A) Processing helix chain 'V' and resid 119 through 127 removed outlier: 4.143A pdb=" N LEU V 125 " --> pdb=" O GLU V 121 " (cutoff:3.500A) Proline residue: V 127 - end of helix Processing helix chain 'V' and resid 128 through 133 Processing helix chain 'W' and resid 19 through 37 removed outlier: 3.964A pdb=" N LYS W 23 " --> pdb=" O GLY W 19 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ARG W 31 " --> pdb=" O PHE W 27 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ASP W 35 " --> pdb=" O ARG W 31 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THR W 36 " --> pdb=" O GLU W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 49 through 61 removed outlier: 3.970A pdb=" N TRP W 60 " --> pdb=" O ILE W 56 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ALA W 61 " --> pdb=" O ARG W 57 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 78 Processing helix chain 'W' and resid 88 through 97 removed outlier: 4.589A pdb=" N LEU W 92 " --> pdb=" O ASN W 88 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LYS W 94 " --> pdb=" O TYR W 90 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU W 95 " --> pdb=" O GLN W 91 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N SER W 97 " --> pdb=" O SER W 93 " (cutoff:3.500A) Processing helix chain 'W' and resid 108 through 120 removed outlier: 3.535A pdb=" N PHE W 116 " --> pdb=" O VAL W 112 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LYS W 117 " --> pdb=" O LYS W 113 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N VAL W 120 " --> pdb=" O PHE W 116 " (cutoff:3.500A) Processing helix chain 'W' and resid 150 through 155 removed outlier: 4.026A pdb=" N ASP W 154 " --> pdb=" O PRO W 150 " (cutoff:3.500A) removed outlier: 5.483A pdb=" N VAL W 155 " --> pdb=" O ALA W 151 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 150 through 155' Processing helix chain 'W' and resid 158 through 168 removed outlier: 3.654A pdb=" N GLU W 162 " --> pdb=" O ILE W 158 " (cutoff:3.500A) Proline residue: W 163 - end of helix Processing helix chain 'W' and resid 196 through 207 removed outlier: 3.565A pdb=" N LEU W 201 " --> pdb=" O VAL W 197 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ILE W 202 " --> pdb=" O ARG W 198 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N LEU W 203 " --> pdb=" O GLN W 199 " (cutoff:3.500A) Processing helix chain 'X' and resid 58 through 64 removed outlier: 5.154A pdb=" N GLU X 64 " --> pdb=" O TYR X 60 " (cutoff:3.500A) Processing helix chain 'X' and resid 69 through 79 removed outlier: 3.650A pdb=" N MET X 73 " --> pdb=" O SER X 69 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS X 74 " --> pdb=" O GLU X 70 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LYS X 75 " --> pdb=" O THR X 71 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU X 77 " --> pdb=" O MET X 73 " (cutoff:3.500A) Processing helix chain 'X' and resid 91 through 104 Processing helix chain 'X' and resid 131 through 140 removed outlier: 3.770A pdb=" N ILE X 135 " --> pdb=" O ASP X 131 " (cutoff:3.500A) Processing helix chain 'Y' and resid 11 through 22 removed outlier: 3.701A pdb=" N ALA Y 22 " --> pdb=" O ALA Y 18 " (cutoff:3.500A) Processing helix chain 'Y' and resid 23 through 31 removed outlier: 4.114A pdb=" N VAL Y 29 " --> pdb=" O SER Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 36 through 44 Processing helix chain 'Y' and resid 100 through 105 removed outlier: 4.326A pdb=" N LEU Y 104 " --> pdb=" O HIS Y 100 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N VAL Y 105 " --> pdb=" O PRO Y 101 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 100 through 105' Processing helix chain 'Y' and resid 112 through 123 removed outlier: 3.813A pdb=" N ILE Y 119 " --> pdb=" O ARG Y 115 " (cutoff:3.500A) Processing helix chain 'Z' and resid 58 through 67 removed outlier: 5.188A pdb=" N VAL Z 62 " --> pdb=" O GLY Z 58 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N ALA Z 63 " --> pdb=" O ALA Z 59 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS Z 64 " --> pdb=" O LYS Z 60 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS Z 67 " --> pdb=" O ALA Z 63 " (cutoff:3.500A) Processing helix chain 'Z' and resid 76 through 81 removed outlier: 4.084A pdb=" N LEU Z 80 " --> pdb=" O ASN Z 76 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N LEU Z 81 " --> pdb=" O TYR Z 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 76 through 81' Processing helix chain 'Z' and resid 92 through 97 removed outlier: 3.814A pdb=" N VAL Z 96 " --> pdb=" O PHE Z 92 " (cutoff:3.500A) removed outlier: 5.288A pdb=" N SER Z 97 " --> pdb=" O LYS Z 93 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 92 through 97' Processing helix chain 'Z' and resid 98 through 103 removed outlier: 3.916A pdb=" N GLU Z 102 " --> pdb=" O THR Z 98 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N GLN Z 103 " --> pdb=" O GLU Z 99 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 98 through 103' Processing helix chain 'Z' and resid 104 through 125 removed outlier: 7.825A pdb=" N GLU Z 108 " --> pdb=" O PRO Z 104 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N GLU Z 109 " --> pdb=" O SER Z 105 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ALA Z 110 " --> pdb=" O GLN Z 106 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N ALA Z 124 " --> pdb=" O GLU Z 120 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N GLY Z 125 " --> pdb=" O ARG Z 121 " (cutoff:3.500A) Processing helix chain 'Z' and resid 127 through 133 removed outlier: 5.788A pdb=" N LYS Z 133 " --> pdb=" O TRP Z 129 " (cutoff:3.500A) Processing helix chain 'a' and resid 64 through 69 removed outlier: 4.602A pdb=" N PHE a 68 " --> pdb=" O GLN a 64 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N TRP a 69 " --> pdb=" O GLN a 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 64 through 69' Processing helix chain 'a' and resid 74 through 83 removed outlier: 4.173A pdb=" N LEU a 78 " --> pdb=" O ASN a 74 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N TRP a 79 " --> pdb=" O LEU a 75 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N THR a 80 " --> pdb=" O ASP a 76 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N LEU a 81 " --> pdb=" O LYS a 77 " (cutoff:3.500A) removed outlier: 5.365A pdb=" N ILE a 82 " --> pdb=" O LEU a 78 " (cutoff:3.500A) Proline residue: a 83 - end of helix No H-bonds generated for 'chain 'a' and resid 74 through 83' Processing helix chain 'a' and resid 84 through 94 removed outlier: 3.809A pdb=" N ASP a 88 " --> pdb=" O GLU a 84 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLN a 89 " --> pdb=" O ASP a 85 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N SER a 93 " --> pdb=" O GLN a 89 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ALA a 94 " --> pdb=" O TYR a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 103 through 108 Processing helix chain 'a' and resid 131 through 142 removed outlier: 3.748A pdb=" N ILE a 138 " --> pdb=" O ALA a 134 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ALA a 140 " --> pdb=" O GLU a 136 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA a 141 " --> pdb=" O LYS a 137 " (cutoff:3.500A) Processing helix chain 'b' and resid 13 through 29 removed outlier: 3.710A pdb=" N VAL b 21 " --> pdb=" O LEU b 17 " (cutoff:3.500A) Processing helix chain 'b' and resid 38 through 68 removed outlier: 3.525A pdb=" N LYS b 49 " --> pdb=" O PHE b 45 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLY b 56 " --> pdb=" O TYR b 52 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N PHE b 57 " --> pdb=" O THR b 53 " (cutoff:3.500A) Processing helix chain 'b' and resid 75 through 86 removed outlier: 3.739A pdb=" N ASP b 83 " --> pdb=" O ARG b 79 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 119 removed outlier: 3.526A pdb=" N ILE b 93 " --> pdb=" O ASN b 89 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N SER b 94 " --> pdb=" O HIS b 90 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LYS b 117 " --> pdb=" O VAL b 113 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N PHE b 118 " --> pdb=" O ARG b 114 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLY b 119 " --> pdb=" O LEU b 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 121 through 144 removed outlier: 3.510A pdb=" N CYS b 125 " --> pdb=" O SER b 121 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE b 139 " --> pdb=" O ARG b 135 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ARG b 144 " --> pdb=" O VAL b 140 " (cutoff:3.500A) Processing helix chain 'b' and resid 145 through 161 removed outlier: 3.809A pdb=" N GLN b 152 " --> pdb=" O ALA b 148 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY b 158 " --> pdb=" O ARG b 154 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ARG b 159 " --> pdb=" O GLN b 155 " (cutoff:3.500A) Proline residue: b 161 - end of helix Processing helix chain 'b' and resid 179 through 188 Processing helix chain 'b' and resid 233 through 245 removed outlier: 4.212A pdb=" N SER b 239 " --> pdb=" O ILE b 235 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE b 240 " --> pdb=" O GLU b 236 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N TYR b 241 " --> pdb=" O MET b 237 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA b 242 " --> pdb=" O GLN b 238 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE b 243 " --> pdb=" O SER b 239 " (cutoff:3.500A) Processing helix chain 'b' and resid 263 through 279 removed outlier: 3.727A pdb=" N GLN b 267 " --> pdb=" O THR b 263 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N VAL b 268 " --> pdb=" O ILE b 264 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N SER b 273 " --> pdb=" O LYS b 269 " (cutoff:3.500A) Proline residue: b 276 - end of helix removed outlier: 5.068A pdb=" N ALA b 279 " --> pdb=" O LYS b 275 " (cutoff:3.500A) Processing helix chain 'b' and resid 289 through 294 removed outlier: 4.254A pdb=" N ILE b 293 " --> pdb=" O LYS b 289 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG b 294 " --> pdb=" O THR b 290 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 289 through 294' Processing helix chain 'b' and resid 299 through 312 removed outlier: 4.332A pdb=" N LEU b 305 " --> pdb=" O GLU b 301 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LEU b 306 " --> pdb=" O ARG b 302 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLU b 307 " --> pdb=" O ALA b 303 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N SER b 308 " --> pdb=" O GLN b 304 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N VAL b 312 " --> pdb=" O SER b 308 " (cutoff:3.500A) Processing helix chain 'b' and resid 324 through 351 removed outlier: 4.470A pdb=" N VAL b 328 " --> pdb=" O LEU b 324 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET b 329 " --> pdb=" O GLU b 325 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG b 332 " --> pdb=" O VAL b 328 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS b 338 " --> pdb=" O LYS b 334 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER b 342 " --> pdb=" O LYS b 338 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS b 349 " --> pdb=" O GLU b 345 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N SER b 350 " --> pdb=" O ASN b 346 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N GLN b 351 " --> pdb=" O LYS b 347 " (cutoff:3.500A) Processing helix chain 'b' and resid 352 through 361 removed outlier: 5.425A pdb=" N ASN b 356 " --> pdb=" O SER b 352 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN b 359 " --> pdb=" O ASN b 355 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N LYS b 360 " --> pdb=" O ASN b 356 " (cutoff:3.500A) Processing helix chain 'b' and resid 379 through 385 Processing helix chain 'b' and resid 398 through 407 removed outlier: 4.475A pdb=" N ILE b 402 " --> pdb=" O LEU b 398 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N GLY b 407 " --> pdb=" O GLU b 403 " (cutoff:3.500A) Processing helix chain 'b' and resid 424 through 429 removed outlier: 4.748A pdb=" N LYS b 428 " --> pdb=" O ASP b 424 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N ASN b 429 " --> pdb=" O ASP b 425 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 424 through 429' Processing helix chain 'b' and resid 440 through 445 removed outlier: 4.563A pdb=" N PHE b 444 " --> pdb=" O ASN b 440 " (cutoff:3.500A) Processing helix chain 'b' and resid 448 through 467 removed outlier: 4.307A pdb=" N LYS b 452 " --> pdb=" O GLU b 448 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU b 456 " --> pdb=" O LYS b 452 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU b 461 " --> pdb=" O GLU b 457 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ASN b 465 " --> pdb=" O GLU b 461 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU b 466 " --> pdb=" O LYS b 462 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLY b 467 " --> pdb=" O LEU b 463 " (cutoff:3.500A) Processing helix chain 'b' and resid 483 through 511 removed outlier: 4.919A pdb=" N ASP b 487 " --> pdb=" O ALA b 483 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASN b 498 " --> pdb=" O ALA b 494 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ASN b 509 " --> pdb=" O ALA b 505 " (cutoff:3.500A) Processing helix chain 'b' and resid 520 through 525 removed outlier: 5.276A pdb=" N THR b 525 " --> pdb=" O ARG b 521 " (cutoff:3.500A) Processing helix chain 'b' and resid 527 through 539 removed outlier: 6.733A pdb=" N MET b 531 " --> pdb=" O SER b 527 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N GLU b 532 " --> pdb=" O PHE b 528 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU b 533 " --> pdb=" O GLY b 529 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N SER b 536 " --> pdb=" O GLU b 532 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU b 538 " --> pdb=" O HIS b 534 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLY b 539 " --> pdb=" O MET b 535 " (cutoff:3.500A) Processing helix chain 'b' and resid 542 through 557 removed outlier: 3.552A pdb=" N LYS b 548 " --> pdb=" O ALA b 544 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG b 551 " --> pdb=" O ASP b 547 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ASN b 556 " --> pdb=" O ALA b 552 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N ARG b 557 " --> pdb=" O ALA b 553 " (cutoff:3.500A) Processing helix chain 'b' and resid 561 through 567 removed outlier: 3.535A pdb=" N VAL b 565 " --> pdb=" O ARG b 561 " (cutoff:3.500A) Processing helix chain 'b' and resid 587 through 592 removed outlier: 3.687A pdb=" N ASP b 591 " --> pdb=" O ASP b 587 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N GLY b 592 " --> pdb=" O ARG b 588 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 587 through 592' Processing helix chain 'b' and resid 595 through 617 removed outlier: 3.531A pdb=" N SER b 600 " --> pdb=" O GLY b 596 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N MET b 605 " --> pdb=" O LYS b 601 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLU b 609 " --> pdb=" O MET b 605 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ARG b 611 " --> pdb=" O LYS b 607 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N GLU b 612 " --> pdb=" O MET b 608 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ARG b 613 " --> pdb=" O GLU b 609 " (cutoff:3.500A) Processing helix chain 'b' and resid 631 through 636 removed outlier: 4.152A pdb=" N PHE b 635 " --> pdb=" O SER b 631 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N SER b 636 " --> pdb=" O LYS b 632 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 631 through 636' Processing helix chain 'c' and resid 9 through 20 removed outlier: 3.613A pdb=" N LEU c 14 " --> pdb=" O ILE c 10 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N LYS c 19 " --> pdb=" O ALA c 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 26 through 37 removed outlier: 3.570A pdb=" N SER c 33 " --> pdb=" O SER c 29 " (cutoff:3.500A) Processing helix chain 'c' and resid 49 through 64 Processing helix chain 'c' and resid 73 through 82 Processing helix chain 'c' and resid 99 through 104 removed outlier: 5.413A pdb=" N LEU c 104 " --> pdb=" O ILE c 100 " (cutoff:3.500A) Processing helix chain 'd' and resid 15 through 21 removed outlier: 4.268A pdb=" N ARG d 19 " --> pdb=" O ASN d 15 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N HIS d 21 " --> pdb=" O HIS d 17 " (cutoff:3.500A) Processing helix chain 'd' and resid 28 through 45 removed outlier: 3.606A pdb=" N VAL d 33 " --> pdb=" O ALA d 29 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS d 34 " --> pdb=" O PRO d 30 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N LYS d 41 " --> pdb=" O LYS d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 52 through 61 removed outlier: 3.517A pdb=" N LYS d 61 " --> pdb=" O GLN d 57 " (cutoff:3.500A) Processing helix chain 'e' and resid 21 through 26 removed outlier: 5.099A pdb=" N HIS e 26 " --> pdb=" O SER e 22 " (cutoff:3.500A) Processing helix chain 'e' and resid 40 through 45 removed outlier: 3.525A pdb=" N ARG e 45 " --> pdb=" O VAL e 41 " (cutoff:3.500A) Processing helix chain 'e' and resid 78 through 86 removed outlier: 3.630A pdb=" N THR e 84 " --> pdb=" O LYS e 80 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LEU e 85 " --> pdb=" O ASP e 81 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N THR e 86 " --> pdb=" O LEU e 82 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 116 removed outlier: 3.761A pdb=" N VAL e 107 " --> pdb=" O LYS e 103 " (cutoff:3.500A) Processing helix chain 'f' and resid 37 through 45 removed outlier: 4.629A pdb=" N PHE f 43 " --> pdb=" O GLN f 39 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N TYR f 44 " --> pdb=" O ASP f 40 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU f 45 " --> pdb=" O ALA f 41 " (cutoff:3.500A) Processing helix chain 'g' and resid 58 through 66 removed outlier: 4.149A pdb=" N TYR g 62 " --> pdb=" O ARG g 58 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ALA g 63 " --> pdb=" O PRO g 59 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N THR g 64 " --> pdb=" O ARG g 60 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N VAL g 65 " --> pdb=" O GLN g 61 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N SER g 66 " --> pdb=" O TYR g 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 58 through 66' Processing helix chain 'g' and resid 81 through 113 removed outlier: 5.943A pdb=" N VAL g 85 " --> pdb=" O CYS g 81 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N LYS g 86 " --> pdb=" O ALA g 82 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE g 90 " --> pdb=" O LYS g 86 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA g 92 " --> pdb=" O ARG g 88 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLU g 96 " --> pdb=" O ALA g 92 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE g 100 " --> pdb=" O GLU g 96 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL g 101 " --> pdb=" O GLU g 97 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS g 106 " --> pdb=" O LYS g 102 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA g 111 " --> pdb=" O GLU g 107 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA g 112 " --> pdb=" O GLN g 108 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS g 113 " --> pdb=" O THR g 109 " (cutoff:3.500A) Processing helix chain 'h' and resid 5 through 13 removed outlier: 3.796A pdb=" N LEU h 9 " --> pdb=" O LYS h 5 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR h 11 " --> pdb=" O TYR h 7 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS h 12 " --> pdb=" O GLU h 8 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N SER h 13 " --> pdb=" O LEU h 9 " (cutoff:3.500A) Processing helix chain 'h' and resid 14 through 36 removed outlier: 3.504A pdb=" N LEU h 24 " --> pdb=" O GLN h 20 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU h 30 " --> pdb=" O LYS h 26 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU h 31 " --> pdb=" O GLU h 27 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU h 36 " --> pdb=" O LYS h 32 " (cutoff:3.500A) Processing helix chain 'h' and resid 41 through 71 removed outlier: 4.745A pdb=" N LYS h 45 " --> pdb=" O LEU h 41 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N THR h 46 " --> pdb=" O PRO h 42 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ARG h 48 " --> pdb=" O ILE h 44 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ALA h 52 " --> pdb=" O ARG h 48 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N GLN h 68 " --> pdb=" O GLU h 64 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU h 69 " --> pdb=" O ALA h 65 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 82 removed outlier: 5.022A pdb=" N ALA h 82 " --> pdb=" O LYS h 78 " (cutoff:3.500A) Processing helix chain 'h' and resid 85 through 91 removed outlier: 3.682A pdb=" N ARG h 90 " --> pdb=" O ARG h 86 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA h 91 " --> pdb=" O ALA h 87 " (cutoff:3.500A) Processing helix chain 'h' and resid 93 through 99 Processing helix chain 'h' and resid 101 through 112 Proline residue: h 112 - end of helix Processing helix chain 'i' and resid 25 through 30 removed outlier: 4.839A pdb=" N LYS i 29 " --> pdb=" O LYS i 25 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N LYS i 30 " --> pdb=" O ILE i 26 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 25 through 30' Processing helix chain 'i' and resid 34 through 49 removed outlier: 4.171A pdb=" N LYS i 38 " --> pdb=" O SER i 34 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ARG i 45 " --> pdb=" O ARG i 41 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N GLU i 46 " --> pdb=" O SER i 42 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ILE i 47 " --> pdb=" O LEU i 43 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 64 removed outlier: 3.877A pdb=" N ARG i 56 " --> pdb=" O PRO i 52 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG i 62 " --> pdb=" O ILE i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 65 through 77 removed outlier: 4.159A pdb=" N ALA i 69 " --> pdb=" O GLY i 65 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 99 removed outlier: 3.567A pdb=" N ALA i 83 " --> pdb=" O SER i 79 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS i 84 " --> pdb=" O PHE i 80 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ALA i 85 " --> pdb=" O THR i 81 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LYS i 86 " --> pdb=" O ARG i 82 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG i 99 " --> pdb=" O ALA i 95 " (cutoff:3.500A) Processing helix chain 'j' and resid 4 through 11 removed outlier: 3.757A pdb=" N GLY j 9 " --> pdb=" O THR j 5 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LYS j 10 " --> pdb=" O PRO j 6 " (cutoff:3.500A) removed outlier: 4.635A pdb=" N ARG j 11 " --> pdb=" O SER j 7 " (cutoff:3.500A) Processing helix chain 'j' and resid 50 through 58 removed outlier: 4.185A pdb=" N HIS j 57 " --> pdb=" O ALA j 53 " (cutoff:3.500A) Processing helix chain 'j' and resid 66 through 77 removed outlier: 4.255A pdb=" N VAL j 70 " --> pdb=" O TYR j 66 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N SER j 71 " --> pdb=" O LEU j 67 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ARG j 72 " --> pdb=" O LYS j 68 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLY j 77 " --> pdb=" O ARG j 73 " (cutoff:3.500A) Processing helix chain 'k' and resid 7 through 17 removed outlier: 3.509A pdb=" N LEU k 14 " --> pdb=" O GLN k 10 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ARG k 16 " --> pdb=" O LEU k 12 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 69 Processing helix chain 'l' and resid 6 through 21 removed outlier: 3.524A pdb=" N LYS l 15 " --> pdb=" O GLN l 11 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN l 20 " --> pdb=" O ALA l 16 " (cutoff:3.500A) removed outlier: 5.235A pdb=" N ARG l 21 " --> pdb=" O LYS l 17 " (cutoff:3.500A) Processing helix chain 'l' and resid 24 through 31 removed outlier: 4.373A pdb=" N ARG l 28 " --> pdb=" O PRO l 24 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU l 29 " --> pdb=" O GLN l 25 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG l 30 " --> pdb=" O TRP l 26 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N THR l 31 " --> pdb=" O ILE l 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 24 through 31' Processing helix chain 'm' and resid 6 through 15 Processing helix chain 'm' and resid 32 through 44 removed outlier: 3.652A pdb=" N LYS m 37 " --> pdb=" O SER m 33 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N MET m 41 " --> pdb=" O LYS m 37 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N TYR m 42 " --> pdb=" O PHE m 38 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N THR m 43 " --> pdb=" O LEU m 39 " (cutoff:3.500A) Processing helix chain 'm' and resid 74 through 79 removed outlier: 5.601A pdb=" N PHE m 78 " --> pdb=" O ASP m 74 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLY m 79 " --> pdb=" O ARG m 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 74 through 79' Processing helix chain 'm' and resid 85 through 99 removed outlier: 4.115A pdb=" N LEU m 89 " --> pdb=" O SER m 85 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N GLN m 90 " --> pdb=" O GLN m 86 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N GLY m 97 " --> pdb=" O ARG m 93 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N GLU m 98 " --> pdb=" O SER m 94 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N THR m 99 " --> pdb=" O ALA m 95 " (cutoff:3.500A) Processing helix chain 'm' and resid 114 through 120 removed outlier: 3.582A pdb=" N LEU m 118 " --> pdb=" O PRO m 114 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N GLU m 120 " --> pdb=" O SER m 116 " (cutoff:3.500A) Processing helix chain 'm' and resid 130 through 135 removed outlier: 4.622A pdb=" N THR m 134 " --> pdb=" O ARG m 130 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLU m 135 " --> pdb=" O ILE m 131 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 130 through 135' Processing helix chain 'm' and resid 136 through 141 removed outlier: 5.479A pdb=" N ALA m 140 " --> pdb=" O SER m 136 " (cutoff:3.500A) Processing helix chain 'm' and resid 156 through 182 removed outlier: 3.516A pdb=" N THR m 164 " --> pdb=" O LEU m 160 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ASN m 165 " --> pdb=" O VAL m 161 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU m 166 " --> pdb=" O LYS m 162 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASP m 167 " --> pdb=" O ALA m 163 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LYS m 174 " --> pdb=" O LYS m 170 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA m 179 " --> pdb=" O GLN m 175 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N THR m 180 " --> pdb=" O VAL m 176 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N LEU m 181 " --> pdb=" O LEU m 177 " (cutoff:3.500A) Processing helix chain 'm' and resid 185 through 193 removed outlier: 4.613A pdb=" N LYS m 190 " --> pdb=" O ASN m 186 " (cutoff:3.500A) Processing helix chain 'm' and resid 200 through 206 removed outlier: 4.099A pdb=" N SER m 204 " --> pdb=" O GLU m 200 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS m 205 " --> pdb=" O ALA m 201 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N GLY m 206 " --> pdb=" O ILE m 202 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 200 through 206' Processing helix chain 'm' and resid 208 through 222 removed outlier: 3.699A pdb=" N LEU m 215 " --> pdb=" O ILE m 211 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS m 217 " --> pdb=" O ASN m 213 " (cutoff:3.500A) Processing helix chain 'm' and resid 233 through 238 removed outlier: 3.658A pdb=" N THR m 237 " --> pdb=" O ASP m 233 " (cutoff:3.500A) Processing helix chain 'm' and resid 240 through 249 removed outlier: 3.929A pdb=" N GLU m 244 " --> pdb=" O LYS m 240 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N TYR m 245 " --> pdb=" O SER m 241 " (cutoff:3.500A) Processing helix chain 'm' and resid 261 through 266 removed outlier: 4.824A pdb=" N VAL m 265 " --> pdb=" O LYS m 261 " (cutoff:3.500A) Proline residue: m 266 - end of helix No H-bonds generated for 'chain 'm' and resid 261 through 266' Processing helix chain 'm' and resid 267 through 279 removed outlier: 3.668A pdb=" N ALA m 271 " --> pdb=" O THR m 267 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS m 275 " --> pdb=" O ALA m 271 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LYS m 279 " --> pdb=" O LYS m 275 " (cutoff:3.500A) Processing helix chain 'm' and resid 295 through 311 removed outlier: 3.730A pdb=" N LEU m 299 " --> pdb=" O GLY m 295 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG m 304 " --> pdb=" O ILE m 300 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N GLN m 305 " --> pdb=" O GLN m 301 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N PHE m 306 " --> pdb=" O LEU m 302 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N THR m 311 " --> pdb=" O SER m 307 " (cutoff:3.500A) Processing helix chain 'm' and resid 327 through 337 removed outlier: 3.743A pdb=" N ILE m 332 " --> pdb=" O LYS m 328 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASN m 333 " --> pdb=" O SER m 329 " (cutoff:3.500A) Processing helix chain 'm' and resid 378 through 386 removed outlier: 6.290A pdb=" N ILE m 382 " --> pdb=" O SER m 378 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N LEU m 383 " --> pdb=" O GLU m 379 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N GLY m 386 " --> pdb=" O ILE m 382 " (cutoff:3.500A) Processing helix chain 'm' and resid 395 through 407 removed outlier: 4.564A pdb=" N TYR m 399 " --> pdb=" O HIS m 395 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N ILE m 400 " --> pdb=" O PRO m 396 " (cutoff:3.500A) Proline residue: m 401 - end of helix Processing helix chain 'm' and resid 408 through 417 removed outlier: 3.672A pdb=" N THR m 415 " --> pdb=" O HIS m 411 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N TYR m 416 " --> pdb=" O LEU m 412 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N GLU m 417 " --> pdb=" O GLU m 413 " (cutoff:3.500A) Processing helix chain 'm' and resid 423 through 436 removed outlier: 3.732A pdb=" N PHE m 427 " --> pdb=" O ASP m 423 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU m 431 " --> pdb=" O PHE m 427 " (cutoff:3.500A) Processing helix chain 'm' and resid 445 through 460 removed outlier: 4.118A pdb=" N VAL m 449 " --> pdb=" O ASP m 445 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ASP m 456 " --> pdb=" O GLN m 452 " (cutoff:3.500A) Processing helix chain 'n' and resid 10 through 15 Processing helix chain 'n' and resid 17 through 26 Processing helix chain 'n' and resid 28 through 40 removed outlier: 3.777A pdb=" N PHE n 32 " --> pdb=" O SER n 28 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N GLY n 40 " --> pdb=" O CYS n 36 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 54 Processing helix chain 'n' and resid 64 through 74 removed outlier: 3.924A pdb=" N ILE n 68 " --> pdb=" O TYR n 64 " (cutoff:3.500A) removed outlier: 5.046A pdb=" N HIS n 73 " --> pdb=" O GLN n 69 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N GLU n 74 " --> pdb=" O TYR n 70 " (cutoff:3.500A) Processing helix chain 'n' and resid 75 through 97 removed outlier: 3.985A pdb=" N LYS n 79 " --> pdb=" O PRO n 75 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR n 85 " --> pdb=" O ARG n 81 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N THR n 91 " --> pdb=" O ALA n 87 " (cutoff:3.500A) Processing helix chain 'n' and resid 98 through 109 removed outlier: 3.659A pdb=" N ARG n 104 " --> pdb=" O SER n 100 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU n 106 " --> pdb=" O ALA n 102 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU n 107 " --> pdb=" O LYS n 103 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG n 109 " --> pdb=" O LEU n 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 114 through 123 removed outlier: 3.720A pdb=" N LYS n 119 " --> pdb=" O ASP n 115 " (cutoff:3.500A) Proline residue: n 123 - end of helix Processing helix chain 'n' and resid 124 through 132 removed outlier: 4.906A pdb=" N ALA n 128 " --> pdb=" O SER n 124 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE n 129 " --> pdb=" O PHE n 125 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASP n 131 " --> pdb=" O ASP n 127 " (cutoff:3.500A) Processing helix chain 'n' and resid 133 through 145 removed outlier: 3.842A pdb=" N ASN n 137 " --> pdb=" O ASP n 133 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N MET n 138 " --> pdb=" O ASP n 134 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU n 139 " --> pdb=" O ALA n 135 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU n 145 " --> pdb=" O LEU n 141 " (cutoff:3.500A) Processing helix chain 'n' and resid 152 through 174 removed outlier: 4.815A pdb=" N ILE n 156 " --> pdb=" O SER n 152 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ASN n 157 " --> pdb=" O SER n 153 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASP n 158 " --> pdb=" O LYS n 154 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALA n 159 " --> pdb=" O ILE n 155 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LYS n 161 " --> pdb=" O ASN n 157 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL n 170 " --> pdb=" O TRP n 166 " (cutoff:3.500A) Processing helix chain 'n' and resid 214 through 241 removed outlier: 3.671A pdb=" N MET n 218 " --> pdb=" O ASP n 214 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LEU n 219 " --> pdb=" O PHE n 215 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N THR n 220 " --> pdb=" O ARG n 216 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N PHE n 231 " --> pdb=" O THR n 227 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LYS n 235 " --> pdb=" O PHE n 231 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N THR n 238 " --> pdb=" O TYR n 234 " (cutoff:3.500A) Processing helix chain 'n' and resid 249 through 256 Processing helix chain 'n' and resid 354 through 359 removed outlier: 8.621A pdb=" N SER n 358 " --> pdb=" O SER n 354 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N LEU n 359 " --> pdb=" O PRO n 355 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 354 through 359' Processing helix chain 'n' and resid 372 through 384 removed outlier: 4.938A pdb=" N PHE n 378 " --> pdb=" O ASP n 374 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU n 379 " --> pdb=" O ILE n 375 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLY n 384 " --> pdb=" O ILE n 380 " (cutoff:3.500A) Processing helix chain 'n' and resid 389 through 396 removed outlier: 3.786A pdb=" N MET n 393 " --> pdb=" O SER n 389 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N GLN n 395 " --> pdb=" O ALA n 391 " (cutoff:3.500A) Processing helix chain 'n' and resid 428 through 439 removed outlier: 4.726A pdb=" N ILE n 432 " --> pdb=" O GLN n 428 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N PHE n 433 " --> pdb=" O PRO n 429 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS n 438 " --> pdb=" O ASP n 434 " (cutoff:3.500A) Processing helix chain 'p' and resid 19 through 35 removed outlier: 3.506A pdb=" N ARG p 23 " --> pdb=" O GLY p 19 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LYS p 28 " --> pdb=" O ARG p 24 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE p 31 " --> pdb=" O LYS p 27 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N GLN p 32 " --> pdb=" O LYS p 28 " (cutoff:3.500A) Processing helix chain 'p' and resid 73 through 92 removed outlier: 3.746A pdb=" N SER p 81 " --> pdb=" O ALA p 77 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL p 90 " --> pdb=" O LEU p 86 " (cutoff:3.500A) Processing helix chain 'r' and resid 5 through 14 Processing helix chain 'r' and resid 19 through 42 removed outlier: 4.708A pdb=" N ARG r 23 " --> pdb=" O ASP r 19 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG r 27 " --> pdb=" O ARG r 23 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU r 28 " --> pdb=" O LYS r 24 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N SER r 32 " --> pdb=" O GLU r 28 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N HIS r 33 " --> pdb=" O ALA r 29 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N SER r 36 " --> pdb=" O SER r 32 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLN r 40 " --> pdb=" O SER r 36 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU r 42 " --> pdb=" O ARG r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 74 removed outlier: 5.986A pdb=" N LYS r 48 " --> pdb=" O GLY r 44 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LYS r 52 " --> pdb=" O LYS r 48 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LYS r 53 " --> pdb=" O GLN r 49 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N LYS r 74 " --> pdb=" O GLN r 70 " (cutoff:3.500A) Processing helix chain 'r' and resid 129 through 134 removed outlier: 4.247A pdb=" N MET r 133 " --> pdb=" O SER r 129 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N PHE r 134 " --> pdb=" O GLU r 130 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 129 through 134' Processing helix chain 'r' and resid 206 through 213 removed outlier: 4.965A pdb=" N THR r 210 " --> pdb=" O SER r 206 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLN r 211 " --> pdb=" O PRO r 207 " (cutoff:3.500A) Processing helix chain 'r' and resid 248 through 253 removed outlier: 3.529A pdb=" N ASP r 252 " --> pdb=" O GLU r 248 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N GLY r 253 " --> pdb=" O PRO r 249 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 248 through 253' Processing helix chain 's' and resid 12 through 36 removed outlier: 4.040A pdb=" N LYS s 16 " --> pdb=" O SER s 12 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LYS s 36 " --> pdb=" O LYS s 32 " (cutoff:3.500A) Processing helix chain 's' and resid 56 through 77 removed outlier: 4.622A pdb=" N ILE s 60 " --> pdb=" O TYR s 56 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N LEU s 61 " --> pdb=" O LYS s 57 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLU s 62 " --> pdb=" O ALA s 58 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LYS s 67 " --> pdb=" O GLU s 63 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LYS s 70 " --> pdb=" O ALA s 66 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLU s 73 " --> pdb=" O MET s 69 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARG s 75 " --> pdb=" O ASP s 71 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N GLU s 76 " --> pdb=" O LEU s 72 " (cutoff:3.500A) Processing helix chain 'u' and resid 33 through 43 Processing helix chain 'u' and resid 45 through 50 removed outlier: 5.131A pdb=" N LYS u 50 " --> pdb=" O PRO u 46 " (cutoff:3.500A) Processing helix chain 'u' and resid 52 through 60 removed outlier: 4.218A pdb=" N GLY u 60 " --> pdb=" O ARG u 56 " (cutoff:3.500A) Processing helix chain 'u' and resid 66 through 71 removed outlier: 3.759A pdb=" N THR u 70 " --> pdb=" O ASP u 66 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N PHE u 71 " --> pdb=" O SER u 67 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 66 through 71' Processing helix chain 'u' and resid 82 through 131 removed outlier: 3.991A pdb=" N VAL u 86 " --> pdb=" O ASN u 82 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ALA u 87 " --> pdb=" O ARG u 83 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LYS u 91 " --> pdb=" O ALA u 87 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ALA u 94 " --> pdb=" O LEU u 90 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLU u 98 " --> pdb=" O ALA u 94 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE u 99 " --> pdb=" O ARG u 95 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N GLY u 114 " --> pdb=" O ASN u 110 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ASN u 115 " --> pdb=" O ARG u 111 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LYS u 116 " --> pdb=" O MET u 112 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N GLU u 117 " --> pdb=" O ARG u 113 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS u 118 " --> pdb=" O GLY u 114 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ARG u 122 " --> pdb=" O LYS u 118 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N LYS u 125 " --> pdb=" O LEU u 121 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N LEU u 126 " --> pdb=" O ARG u 122 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL u 127 " --> pdb=" O ASP u 123 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ASN u 130 " --> pdb=" O LEU u 126 " (cutoff:3.500A) Proline residue: u 131 - end of helix Processing helix chain 'u' and resid 132 through 150 removed outlier: 3.679A pdb=" N GLU u 140 " --> pdb=" O ILE u 136 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS u 144 " --> pdb=" O GLU u 140 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS u 147 " --> pdb=" O ARG u 143 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N GLN u 149 " --> pdb=" O LEU u 145 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N GLU u 150 " --> pdb=" O ALA u 146 " (cutoff:3.500A) Processing helix chain 'v' and resid 10 through 21 removed outlier: 3.999A pdb=" N ARG v 14 " --> pdb=" O ALA v 10 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA v 15 " --> pdb=" O ARG v 11 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N ALA v 21 " --> pdb=" O VAL v 17 " (cutoff:3.500A) Processing helix chain 'v' and resid 39 through 54 removed outlier: 3.609A pdb=" N VAL v 47 " --> pdb=" O HIS v 43 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA v 51 " --> pdb=" O VAL v 47 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N LEU v 52 " --> pdb=" O ASP v 48 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LYS v 53 " --> pdb=" O LEU v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 72 through 83 removed outlier: 3.932A pdb=" N GLU v 76 " --> pdb=" O MET v 72 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N LYS v 81 " --> pdb=" O PHE v 77 " (cutoff:3.500A) Processing helix chain 'v' and resid 124 through 129 removed outlier: 3.830A pdb=" N PHE v 128 " --> pdb=" O LEU v 124 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N LYS v 129 " --> pdb=" O LEU v 125 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 124 through 129' Processing helix chain 'v' and resid 145 through 151 removed outlier: 4.735A pdb=" N ASP v 149 " --> pdb=" O GLY v 145 " (cutoff:3.500A) Processing helix chain 'v' and resid 152 through 166 removed outlier: 3.612A pdb=" N LEU v 162 " --> pdb=" O LYS v 158 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASP v 163 " --> pdb=" O SER v 159 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG v 166 " --> pdb=" O LEU v 162 " (cutoff:3.500A) Processing helix chain 'v' and resid 241 through 250 removed outlier: 4.137A pdb=" N LYS v 250 " --> pdb=" O THR v 246 " (cutoff:3.500A) Processing helix chain 'v' and resid 290 through 295 removed outlier: 3.613A pdb=" N LYS v 294 " --> pdb=" O MET v 290 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N SER v 295 " --> pdb=" O LYS v 291 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 290 through 295' Processing helix chain 'v' and resid 174 through 179 removed outlier: 3.626A pdb=" N GLY v 177 " --> pdb=" O ASP v 174 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N GLN v 179 " --> pdb=" O ALA v 176 " (cutoff:3.500A) Processing helix chain 'w' and resid 35 through 40 removed outlier: 3.678A pdb=" N LEU w 39 " --> pdb=" O ASP w 35 " (cutoff:3.500A) Processing helix chain 'w' and resid 45 through 68 removed outlier: 5.080A pdb=" N LYS w 49 " --> pdb=" O ARG w 45 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU w 53 " --> pdb=" O LYS w 49 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU w 60 " --> pdb=" O ASP w 56 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LEU w 68 " --> pdb=" O GLN w 64 " (cutoff:3.500A) Processing helix chain 'w' and resid 112 through 122 removed outlier: 6.381A pdb=" N LYS w 116 " --> pdb=" O THR w 112 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE w 117 " --> pdb=" O LYS w 113 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N GLY w 122 " --> pdb=" O ALA w 118 " (cutoff:3.500A) Processing helix chain 'w' and resid 149 through 157 removed outlier: 3.629A pdb=" N LYS w 153 " --> pdb=" O GLY w 149 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N LEU w 154 " --> pdb=" O ALA w 150 " (cutoff:3.500A) removed outlier: 5.283A pdb=" N ASP w 155 " --> pdb=" O ASN w 151 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N ASP w 156 " --> pdb=" O LYS w 152 " (cutoff:3.500A) Processing helix chain 'w' and resid 175 through 201 removed outlier: 4.332A pdb=" N LEU w 179 " --> pdb=" O ASP w 175 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARG w 196 " --> pdb=" O GLU w 192 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ARG w 197 " --> pdb=" O LYS w 193 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASN w 198 " --> pdb=" O GLN w 194 " (cutoff:3.500A) Processing helix chain 'x' and resid 9 through 18 removed outlier: 3.667A pdb=" N LYS x 14 " --> pdb=" O LYS x 10 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA x 16 " --> pdb=" O GLN x 12 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLN x 17 " --> pdb=" O LYS x 13 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N LEU x 18 " --> pdb=" O LYS x 14 " (cutoff:3.500A) Processing helix chain 'x' and resid 56 through 69 removed outlier: 3.748A pdb=" N GLN x 66 " --> pdb=" O GLU x 62 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU x 67 " --> pdb=" O LEU x 63 " (cutoff:3.500A) Processing helix chain 'x' and resid 102 through 108 removed outlier: 5.144A pdb=" N LYS x 107 " --> pdb=" O SER x 103 " (cutoff:3.500A) Proline residue: x 108 - end of helix Processing helix chain 'x' and resid 239 through 244 removed outlier: 3.635A pdb=" N VAL x 243 " --> pdb=" O PRO x 239 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N LYS x 244 " --> pdb=" O ILE x 240 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 239 through 244' Processing helix chain 'x' and resid 330 through 337 removed outlier: 3.600A pdb=" N GLY x 337 " --> pdb=" O ALA x 333 " (cutoff:3.500A) Processing helix chain 'x' and resid 348 through 365 removed outlier: 3.525A pdb=" N ILE x 363 " --> pdb=" O ASN x 359 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LYS x 365 " --> pdb=" O GLU x 361 " (cutoff:3.500A) Processing helix chain 'y' and resid 12 through 17 removed outlier: 3.865A pdb=" N PHE y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER y 17 " --> pdb=" O ILE y 13 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 12 through 17' Processing helix chain 'y' and resid 32 through 42 removed outlier: 3.564A pdb=" N SER y 36 " --> pdb=" O GLU y 32 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE y 38 " --> pdb=" O PHE y 34 " (cutoff:3.500A) Processing helix chain 'y' and resid 58 through 63 removed outlier: 3.596A pdb=" N MET y 62 " --> pdb=" O ILE y 58 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N THR y 63 " --> pdb=" O ILE y 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 58 through 63' Processing helix chain 'y' and resid 77 through 89 Proline residue: y 89 - end of helix Processing helix chain 'y' and resid 103 through 108 Processing helix chain 'y' and resid 122 through 133 removed outlier: 4.100A pdb=" N SER y 130 " --> pdb=" O GLU y 126 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASP y 131 " --> pdb=" O GLU y 127 " (cutoff:3.500A) Processing helix chain 'y' and resid 147 through 152 removed outlier: 3.870A pdb=" N TYR y 151 " --> pdb=" O LEU y 147 " (cutoff:3.500A) Processing helix chain 'y' and resid 166 through 178 removed outlier: 3.686A pdb=" N GLU y 172 " --> pdb=" O GLN y 168 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N SER y 175 " --> pdb=" O GLU y 171 " (cutoff:3.500A) Processing helix chain 'y' and resid 192 through 197 removed outlier: 3.865A pdb=" N GLY y 196 " --> pdb=" O VAL y 192 " (cutoff:3.500A) Processing helix chain 'y' and resid 211 through 223 Processing helix chain 'y' and resid 230 through 237 removed outlier: 3.867A pdb=" N GLY y 234 " --> pdb=" O GLU y 230 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN y 235 " --> pdb=" O SER y 231 " (cutoff:3.500A) Processing helix chain 'y' and resid 238 through 244 Processing helix chain 'z' and resid 7 through 56 removed outlier: 3.735A pdb=" N LEU z 11 " --> pdb=" O ALA z 7 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASN z 12 " --> pdb=" O SER z 8 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ARG z 19 " --> pdb=" O SER z 15 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL z 21 " --> pdb=" O LYS z 17 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N PHE z 22 " --> pdb=" O ARG z 18 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N GLN z 23 " --> pdb=" O ARG z 19 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS z 24 " --> pdb=" O GLY z 20 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG z 32 " --> pdb=" O ALA z 28 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS z 36 " --> pdb=" O ARG z 32 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU z 42 " --> pdb=" O LYS z 38 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU z 47 " --> pdb=" O LYS z 43 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N GLU z 54 " --> pdb=" O LYS z 50 " (cutoff:3.500A) Processing helix chain '4' and resid 21 through 51 removed outlier: 3.936A pdb=" N ARG 4 29 " --> pdb=" O LEU 4 25 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N THR 4 30 " --> pdb=" O ASN 4 26 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ALA 4 31 " --> pdb=" O LYS 4 27 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N GLY 4 32 " --> pdb=" O TYR 4 28 " (cutoff:3.500A) removed outlier: 5.263A pdb=" N GLN 4 33 " --> pdb=" O ARG 4 29 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N ASN 4 47 " --> pdb=" O THR 4 43 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ASP 4 48 " --> pdb=" O SER 4 44 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N TYR 4 50 " --> pdb=" O ILE 4 46 " (cutoff:3.500A) Processing helix chain '4' and resid 60 through 80 removed outlier: 3.692A pdb=" N LEU 4 66 " --> pdb=" O PRO 4 62 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N PHE 4 71 " --> pdb=" O LEU 4 67 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ILE 4 72 " --> pdb=" O THR 4 68 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU 4 73 " --> pdb=" O ASP 4 69 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N THR 4 74 " --> pdb=" O SER 4 70 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ARG 4 75 " --> pdb=" O PHE 4 71 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLN 4 78 " --> pdb=" O THR 4 74 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N TYR 4 79 " --> pdb=" O ARG 4 75 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N TYR 4 80 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) Processing helix chain '4' and resid 107 through 118 removed outlier: 4.156A pdb=" N THR 4 111 " --> pdb=" O GLU 4 107 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N GLN 4 112 " --> pdb=" O ILE 4 108 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ASN 4 113 " --> pdb=" O ASP 4 109 " (cutoff:3.500A) Processing helix chain '4' and resid 122 through 127 removed outlier: 7.930A pdb=" N ALA 4 126 " --> pdb=" O ASP 4 122 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N SER 4 127 " --> pdb=" O SER 4 123 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 122 through 127' Processing helix chain '4' and resid 178 through 204 removed outlier: 4.033A pdb=" N ASP 4 182 " --> pdb=" O GLY 4 178 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL 4 195 " --> pdb=" O MET 4 191 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N CYS 4 200 " --> pdb=" O ALA 4 196 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA 4 201 " --> pdb=" O LEU 4 197 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU 4 202 " --> pdb=" O LEU 4 198 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N THR 4 203 " --> pdb=" O ALA 4 199 " (cutoff:3.500A) Proline residue: 4 204 - end of helix Processing helix chain '4' and resid 219 through 235 removed outlier: 3.537A pdb=" N THR 4 225 " --> pdb=" O GLN 4 221 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N VAL 4 227 " --> pdb=" O ILE 4 223 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N THR 4 229 " --> pdb=" O THR 4 225 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ILE 4 230 " --> pdb=" O ILE 4 226 " (cutoff:3.500A) Processing helix chain '4' and resid 270 through 280 removed outlier: 3.925A pdb=" N GLN 4 274 " --> pdb=" O THR 4 270 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ASP 4 277 " --> pdb=" O HIS 4 273 " (cutoff:3.500A) removed outlier: 5.198A pdb=" N LEU 4 278 " --> pdb=" O GLN 4 274 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LEU 4 279 " --> pdb=" O GLU 4 275 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N SER 4 280 " --> pdb=" O ALA 4 276 " (cutoff:3.500A) Processing helix chain '4' and resid 372 through 386 removed outlier: 4.146A pdb=" N LEU 4 379 " --> pdb=" O SER 4 375 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N THR 4 380 " --> pdb=" O ARG 4 376 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LYS 4 381 " --> pdb=" O GLN 4 377 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N ASP 4 383 " --> pdb=" O LEU 4 379 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N LYS 4 384 " --> pdb=" O THR 4 380 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N GLY 4 386 " --> pdb=" O ILE 4 382 " (cutoff:3.500A) Processing helix chain '4' and resid 391 through 396 removed outlier: 4.314A pdb=" N LEU 4 395 " --> pdb=" O LYS 4 391 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N SER 4 396 " --> pdb=" O LEU 4 392 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 391 through 396' Processing helix chain '4' and resid 405 through 427 removed outlier: 5.293A pdb=" N LEU 4 409 " --> pdb=" O ASN 4 405 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLN 4 410 " --> pdb=" O GLU 4 406 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N SER 4 418 " --> pdb=" O LYS 4 414 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N PHE 4 419 " --> pdb=" O ASP 4 415 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LEU 4 421 " --> pdb=" O LYS 4 417 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU 4 425 " --> pdb=" O LEU 4 421 " (cutoff:3.500A) Processing helix chain '4' and resid 444 through 451 removed outlier: 4.290A pdb=" N ILE 4 448 " --> pdb=" O PRO 4 444 " (cutoff:3.500A) Processing helix chain '4' and resid 481 through 492 removed outlier: 3.995A pdb=" N SER 4 487 " --> pdb=" O ILE 4 483 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N THR 4 492 " --> pdb=" O LEU 4 488 " (cutoff:3.500A) Processing helix chain '4' and resid 511 through 516 Processing helix chain '4' and resid 528 through 533 Processing helix chain '4' and resid 547 through 562 removed outlier: 3.719A pdb=" N ALA 4 560 " --> pdb=" O LEU 4 556 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N LYS 4 561 " --> pdb=" O ALA 4 557 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N ASP 4 562 " --> pdb=" O THR 4 558 " (cutoff:3.500A) Processing helix chain '5' and resid 42 through 100 removed outlier: 3.779A pdb=" N LYS 5 50 " --> pdb=" O LEU 5 46 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ASP 5 54 " --> pdb=" O LYS 5 50 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS 5 55 " --> pdb=" O ARG 5 51 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS 5 58 " --> pdb=" O ASP 5 54 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU 5 67 " --> pdb=" O ALA 5 63 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ARG 5 72 " --> pdb=" O LYS 5 68 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N THR 5 77 " --> pdb=" O GLN 5 73 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N LYS 5 80 " --> pdb=" O ILE 5 76 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR 5 92 " --> pdb=" O GLU 5 88 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLU 5 93 " --> pdb=" O ASN 5 89 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LYS 5 98 " --> pdb=" O ARG 5 94 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET 5 99 " --> pdb=" O LEU 5 95 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N HIS 5 100 " --> pdb=" O ALA 5 96 " (cutoff:3.500A) Processing helix chain '5' and resid 101 through 114 removed outlier: 3.698A pdb=" N ARG 5 113 " --> pdb=" O ARG 5 109 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ASN 5 114 " --> pdb=" O ARG 5 110 " (cutoff:3.500A) Processing helix chain 'KK' and resid 5 through 26 removed outlier: 3.671A pdb=" N SERKK 11 " --> pdb=" O ASPKK 7 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N GLNKK 26 " --> pdb=" O SERKK 22 " (cutoff:3.500A) Processing helix chain 'KK' and resid 28 through 36 removed outlier: 3.695A pdb=" N ASNKK 33 " --> pdb=" O ASPKK 29 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEUKK 34 " --> pdb=" O PHEKK 30 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N ARGKK 36 " --> pdb=" O LYSKK 32 " (cutoff:3.500A) Processing helix chain 'KK' and resid 37 through 61 removed outlier: 3.522A pdb=" N LEUKK 42 " --> pdb=" O PHEKK 38 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N LYSKK 48 " --> pdb=" O SERKK 44 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEUKK 49 " --> pdb=" O LYSKK 45 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILEKK 56 " --> pdb=" O METKK 52 " (cutoff:3.500A) Processing helix chain 'KK' and resid 78 through 105 removed outlier: 3.779A pdb=" N GLYKK 82 " --> pdb=" O TRPKK 78 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASNKK 83 " --> pdb=" O ASNKK 79 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASPKK 86 " --> pdb=" O GLYKK 82 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N ASNKK 87 " --> pdb=" O ASNKK 83 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEUKK 89 " --> pdb=" O METKK 85 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLUKK 90 " --> pdb=" O ASPKK 86 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N METKK 91 " --> pdb=" O ASNKK 87 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N SERKK 92 " --> pdb=" O LEUKK 88 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LEUKK 96 " --> pdb=" O SERKK 92 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASPKK 97 " --> pdb=" O ASPKK 93 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N CYSKK 101 " --> pdb=" O ASPKK 97 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ILEKK 103 " --> pdb=" O LEUKK 99 " (cutoff:3.500A) Processing helix chain 'LL' and resid 5 through 29 Proline residue: LL 9 - end of helix removed outlier: 4.235A pdb=" N ARGLL 12 " --> pdb=" O LYSLL 8 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALALL 17 " --> pdb=" O SERLL 13 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEULL 18 " --> pdb=" O PHELL 14 " (cutoff:3.500A) Proline residue: LL 23 - end of helix Processing helix chain 'LL' and resid 32 through 41 removed outlier: 4.764A pdb=" N SERLL 41 " --> pdb=" O LEULL 37 " (cutoff:3.500A) Processing helix chain 'LL' and resid 42 through 69 removed outlier: 3.580A pdb=" N GLULL 48 " --> pdb=" O ARGLL 44 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASNLL 51 " --> pdb=" O LEULL 47 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N TYRLL 53 " --> pdb=" O LEULL 49 " (cutoff:3.500A) Processing helix chain 'LL' and resid 74 through 117 removed outlier: 3.580A pdb=" N GLYLL 78 " --> pdb=" O SERLL 74 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLULL 79 " --> pdb=" O PROLL 75 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEULL 80 " --> pdb=" O ILELL 76 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N METLL 87 " --> pdb=" O VALLL 83 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ASPLL 88 " --> pdb=" O LYSLL 84 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LYSLL 89 " --> pdb=" O SERLL 85 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALALL 90 " --> pdb=" O TYRLL 86 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LYSLL 91 " --> pdb=" O METLL 87 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLNLL 92 " --> pdb=" O ASPLL 88 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ARGLL 96 " --> pdb=" O GLNLL 92 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALALL 106 " --> pdb=" O GLULL 102 " (cutoff:3.500A) Processing helix chain 'MM' and resid 7 through 12 removed outlier: 4.001A pdb=" N GLUMM 11 " --> pdb=" O PHEMM 7 " (cutoff:3.500A) Processing helix chain 'MM' and resid 133 through 138 removed outlier: 3.667A pdb=" N HISMM 137 " --> pdb=" O PROMM 133 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LYSMM 138 " --> pdb=" O ILEMM 134 " (cutoff:3.500A) No H-bonds generated for 'chain 'MM' and resid 133 through 138' Processing helix chain 'MM' and resid 151 through 164 removed outlier: 3.689A pdb=" N ALAMM 157 " --> pdb=" O PHEMM 153 " (cutoff:3.500A) Processing helix chain 'MM' and resid 176 through 192 removed outlier: 3.793A pdb=" N VALMM 180 " --> pdb=" O GLYMM 176 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALAMM 181 " --> pdb=" O LYSMM 177 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLUMM 182 " --> pdb=" O THRMM 178 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N TYRMM 183 " --> pdb=" O VALMM 179 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ALAMM 184 " --> pdb=" O VALMM 180 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILEMM 185 " --> pdb=" O ALAMM 181 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALAMM 186 " --> pdb=" O GLUMM 182 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N SERMM 188 " --> pdb=" O ALAMM 184 " (cutoff:3.500A) Processing helix chain 'MM' and resid 201 through 216 removed outlier: 3.595A pdb=" N ALAMM 214 " --> pdb=" O ARGMM 210 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N GLUMM 215 " --> pdb=" O GLUMM 211 " (cutoff:3.500A) Processing helix chain 'MM' and resid 238 through 249 removed outlier: 3.579A pdb=" N SERMM 244 " --> pdb=" O GLUMM 240 " (cutoff:3.500A) Processing helix chain 'MM' and resid 250 through 256 removed outlier: 4.343A pdb=" N ARGMM 254 " --> pdb=" O SERMM 250 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLUMM 255 " --> pdb=" O GLUMM 251 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N VALMM 256 " --> pdb=" O VALMM 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'MM' and resid 250 through 256' Processing helix chain 'MM' and resid 272 through 284 removed outlier: 3.883A pdb=" N TRPMM 276 " --> pdb=" O ARGMM 272 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N GLUMM 277 " --> pdb=" O GLYMM 273 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILEMM 280 " --> pdb=" O TRPMM 276 " (cutoff:3.500A) Proline residue: MM 284 - end of helix Processing helix chain 'MM' and resid 298 through 311 removed outlier: 3.866A pdb=" N PHEMM 302 " --> pdb=" O ASNMM 298 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ILEMM 309 " --> pdb=" O TRPMM 305 " (cutoff:3.500A) Processing helix chain 'MM' and resid 349 through 360 removed outlier: 4.518A pdb=" N ILEMM 360 " --> pdb=" O ALAMM 356 " (cutoff:3.500A) Processing helix chain 'MM' and resid 392 through 405 removed outlier: 4.532A pdb=" N LYSMM 396 " --> pdb=" O GLYMM 392 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILEMM 397 " --> pdb=" O ASPMM 393 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LYSMM 399 " --> pdb=" O TYRMM 395 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N METMM 400 " --> pdb=" O LYSMM 396 " (cutoff:3.500A) Processing helix chain 'MM' and resid 415 through 427 removed outlier: 3.736A pdb=" N CYSMM 419 " --> pdb=" O SERMM 415 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLUMM 420 " --> pdb=" O LYSMM 416 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLUMM 421 " --> pdb=" O ARGMM 417 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEUMM 422 " --> pdb=" O ASPMM 418 " (cutoff:3.500A) Processing helix chain 'MM' and resid 433 through 452 removed outlier: 3.529A pdb=" N LYSMM 442 " --> pdb=" O GLUMM 438 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ILEMM 443 " --> pdb=" O ALAMM 439 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALAMM 449 " --> pdb=" O ASNMM 445 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEUMM 450 " --> pdb=" O ASNMM 446 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N LEUMM 451 " --> pdb=" O ALAMM 447 " (cutoff:3.500A) Proline residue: MM 452 - end of helix Processing helix chain 'MM' and resid 453 through 458 removed outlier: 4.562A pdb=" N GLUMM 457 " --> pdb=" O GLUMM 453 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N LEUMM 458 " --> pdb=" O THRMM 454 " (cutoff:3.500A) No H-bonds generated for 'chain 'MM' and resid 453 through 458' Processing helix chain 'MM' and resid 459 through 471 removed outlier: 3.622A pdb=" N LEUMM 465 " --> pdb=" O ILEMM 461 " (cutoff:3.500A) Proline residue: MM 466 - end of helix Processing helix chain 'MM' and resid 480 through 494 removed outlier: 3.931A pdb=" N GLUMM 485 " --> pdb=" O PROMM 481 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ILEMM 487 " --> pdb=" O LEUMM 483 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLUMM 488 " --> pdb=" O LYSMM 484 " (cutoff:3.500A) Processing helix chain 'MM' and resid 503 through 509 removed outlier: 4.650A pdb=" N ILEMM 507 " --> pdb=" O GLUMM 503 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N LEUMM 509 " --> pdb=" O PHEMM 505 " (cutoff:3.500A) Processing helix chain 'MM' and resid 533 through 543 removed outlier: 3.736A pdb=" N GLNMM 539 " --> pdb=" O GLYMM 535 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N ARGMM 543 " --> pdb=" O GLNMM 539 " (cutoff:3.500A) Processing helix chain 'MM' and resid 564 through 572 Processing helix chain 'MM' and resid 586 through 597 removed outlier: 5.130A pdb=" N GLUMM 597 " --> pdb=" O LEUMM 593 " (cutoff:3.500A) Processing helix chain 'MM' and resid 600 through 608 removed outlier: 3.788A pdb=" N METMM 604 " --> pdb=" O SERMM 600 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N LEUMM 605 " --> pdb=" O PROMM 601 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N HISMM 607 " --> pdb=" O PHEMM 603 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SERMM 608 " --> pdb=" O METMM 604 " (cutoff:3.500A) Processing helix chain 'MM' and resid 609 through 625 removed outlier: 5.356A pdb=" N GLNMM 613 " --> pdb=" O PHEMM 609 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N ASNMM 614 " --> pdb=" O PHEMM 610 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N VALMM 615 " --> pdb=" O GLNMM 611 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N VALMM 618 " --> pdb=" O ASNMM 614 " (cutoff:3.500A) Proline residue: MM 619 - end of helix removed outlier: 3.654A pdb=" N LYSMM 623 " --> pdb=" O PROMM 619 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LYSMM 624 " --> pdb=" O VALMM 620 " (cutoff:3.500A) Processing helix chain 'MM' and resid 627 through 637 removed outlier: 4.142A pdb=" N ILEMM 635 " --> pdb=" O ASPMM 631 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N VALMM 637 " --> pdb=" O ASPMM 633 " (cutoff:3.500A) Processing helix chain 'MM' and resid 641 through 666 removed outlier: 3.879A pdb=" N GLUMM 645 " --> pdb=" O GLUMM 641 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALAMM 652 " --> pdb=" O GLUMM 648 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLUMM 658 " --> pdb=" O LYSMM 654 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ASPMM 659 " --> pdb=" O GLYMM 655 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N VALMM 660 " --> pdb=" O TYRMM 656 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARGMM 661 " --> pdb=" O ARGMM 657 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLNMM 662 " --> pdb=" O GLUMM 658 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N HISMM 666 " --> pdb=" O GLNMM 662 " (cutoff:3.500A) Processing helix chain 'MM' and resid 712 through 718 removed outlier: 4.429A pdb=" N TYRMM 717 " --> pdb=" O ASPMM 713 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N ILEMM 718 " --> pdb=" O HISMM 714 " (cutoff:3.500A) Processing helix chain 'MM' and resid 763 through 768 removed outlier: 3.991A pdb=" N ILEMM 767 " --> pdb=" O THRMM 763 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N LYSMM 768 " --> pdb=" O LEUMM 764 " (cutoff:3.500A) No H-bonds generated for 'chain 'MM' and resid 763 through 768' Processing helix chain 'MM' and resid 785 through 802 Proline residue: MM 802 - end of helix Processing helix chain 'MM' and resid 818 through 838 removed outlier: 3.925A pdb=" N LYSMM 827 " --> pdb=" O LYSMM 823 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILEMM 828 " --> pdb=" O LEUMM 824 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEUMM 831 " --> pdb=" O LYSMM 827 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N THRMM 833 " --> pdb=" O ASPMM 829 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N SERMM 836 " --> pdb=" O ASNMM 832 " (cutoff:3.500A) Processing helix chain 'MM' and resid 845 through 856 removed outlier: 3.523A pdb=" N LYSMM 856 " --> pdb=" O LYSMM 852 " (cutoff:3.500A) Processing helix chain 'MM' and resid 858 through 875 removed outlier: 3.535A pdb=" N ASPMM 862 " --> pdb=" O ASPMM 858 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LYSMM 864 " --> pdb=" O HISMM 860 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SERMM 873 " --> pdb=" O LYSMM 869 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ALAMM 875 " --> pdb=" O SERMM 871 " (cutoff:3.500A) Processing helix chain 'MM' and resid 878 through 893 removed outlier: 3.570A pdb=" N LEUMM 882 " --> pdb=" O GLNMM 878 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARGMM 890 " --> pdb=" O LYSMM 886 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N GLYMM 893 " --> pdb=" O LEUMM 889 " (cutoff:3.500A) Processing helix chain 'MM' and resid 902 through 912 removed outlier: 5.316A pdb=" N SERMM 912 " --> pdb=" O ALAMM 908 " (cutoff:3.500A) Processing helix chain 'MM' and resid 915 through 926 removed outlier: 3.705A pdb=" N THRMM 920 " --> pdb=" O GLUMM 916 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLYMM 926 " --> pdb=" O LEUMM 922 " (cutoff:3.500A) Processing helix chain 'MM' and resid 927 through 932 removed outlier: 4.433A pdb=" N LEUMM 931 " --> pdb=" O ASNMM 927 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N LYSMM 932 " --> pdb=" O PHEMM 928 " (cutoff:3.500A) No H-bonds generated for 'chain 'MM' and resid 927 through 932' Processing helix chain 'MM' and resid 933 through 945 removed outlier: 4.273A pdb=" N ALAMM 937 " --> pdb=" O PROMM 933 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALAMM 938 " --> pdb=" O GLUMM 934 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEUMM 939 " --> pdb=" O GLNMM 935 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N CYSMM 942 " --> pdb=" O ALAMM 938 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N PHEMM 943 " --> pdb=" O LEUMM 939 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALAMM 944 " --> pdb=" O LEUMM 940 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N PHEMM 945 " --> pdb=" O SERMM 941 " (cutoff:3.500A) Processing helix chain 'MM' and resid 956 through 981 Proline residue: MM 962 - end of helix removed outlier: 4.123A pdb=" N GLUMM 968 " --> pdb=" O LYSMM 964 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ILEMM 969 " --> pdb=" O ALAMM 965 " (cutoff:3.500A) Processing helix chain 'MM' and resid 985 through 992 removed outlier: 3.608A pdb=" N SERMM 992 " --> pdb=" O ASPMM 988 " (cutoff:3.500A) Processing helix chain 'MM' and resid 997 through 1007 Processing helix chain 'MM' and resid 1009 through 1018 removed outlier: 3.694A pdb=" N CYSMM1014 " --> pdb=" O PHEMM1010 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LYSMM1015 " --> pdb=" O THRMM1011 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N METMM1016 " --> pdb=" O GLNMM1012 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N THRMM1017 " --> pdb=" O ILEMM1013 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N ASPMM1018 " --> pdb=" O CYSMM1014 " (cutoff:3.500A) Processing helix chain 'MM' and resid 1020 through 1046 removed outlier: 3.631A pdb=" N GLUMM1033 " --> pdb=" O LYSMM1029 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ALAMM1042 " --> pdb=" O LEUMM1038 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ASNMM1043 " --> pdb=" O VALMM1039 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILEMM1045 " --> pdb=" O VALMM1041 " (cutoff:3.500A) Processing helix chain 'MM' and resid 1047 through 1062 removed outlier: 3.590A pdb=" N LYSMM1053 " --> pdb=" O SERMM1049 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LYSMM1059 " --> pdb=" O GLUMM1055 " (cutoff:3.500A) Processing helix chain 'MM' and resid 263 through 269 removed outlier: 3.960A pdb=" N ARGMM 268 " --> pdb=" O HISMM 265 " (cutoff:3.500A) Processing helix chain 'MM' and resid 809 through 815 Processing sheet with id= 1, first strand: chain 'A' and resid 47 through 50 removed outlier: 3.602A pdb=" N GLN A 47 " --> pdb=" O LYS A 60 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N LYS A 60 " --> pdb=" O LYS A 46 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 111 through 114 removed outlier: 4.308A pdb=" N THR A 111 " --> pdb=" O ILE A 136 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE A 135 " --> pdb=" O ARG A 149 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N ARG A 147 " --> pdb=" O ILE A 137 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 58 through 64 Processing sheet with id= 4, first strand: chain 'A' and resid 145 through 150 removed outlier: 4.374A pdb=" N ALA A 154 " --> pdb=" O LEU A 150 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 51 through 57 removed outlier: 3.782A pdb=" N GLY B 52 " --> pdb=" O VAL B 78 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N VAL B 78 " --> pdb=" O GLY B 52 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 98 through 101 removed outlier: 3.824A pdb=" N GLY B 98 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N VAL B 87 " --> pdb=" O ALA B 107 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 178 through 182 Processing sheet with id= 8, first strand: chain 'B' and resid 279 through 282 removed outlier: 4.324A pdb=" N GLU B 213 " --> pdb=" O ILE B 282 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASP B 216 " --> pdb=" O ARG B 339 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 87 through 93 removed outlier: 3.517A pdb=" N VAL B 157 " --> pdb=" O TYR B 92 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 84 through 87 removed outlier: 4.218A pdb=" N LYS B 201 " --> pdb=" O VAL B 86 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 224 through 229 removed outlier: 4.796A pdb=" N PHE C 247 " --> pdb=" O GLY C 204 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'D' and resid 72 through 75 removed outlier: 4.632A pdb=" N VAL D 73 " --> pdb=" O SER D 66 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ILE D 64 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N VAL D 53 " --> pdb=" O ASP D 147 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'E' and resid 38 through 43 removed outlier: 3.846A pdb=" N THR E 38 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N LYS E 50 " --> pdb=" O LEU E 42 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLY E 67 " --> pdb=" O PRO E 75 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'F' and resid 133 through 138 removed outlier: 7.990A pdb=" N TYR F 133 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLY F 137 " --> pdb=" O PHE F 85 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LYS F 82 " --> pdb=" O VAL F 119 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL F 119 " --> pdb=" O LYS F 82 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N SER F 113 " --> pdb=" O ARG F 88 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N ASN F 112 " --> pdb=" O LEU F 207 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'G' and resid 176 through 181 removed outlier: 3.741A pdb=" N LEU G 150 " --> pdb=" O LEU G 200 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA G 198 " --> pdb=" O LEU G 152 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'H' and resid 5 through 12 removed outlier: 3.593A pdb=" N VAL H 57 " --> pdb=" O THR H 6 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN H 8 " --> pdb=" O VAL H 55 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLN H 51 " --> pdb=" O VAL H 12 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'H' and resid 17 through 20 removed outlier: 5.772A pdb=" N ARG H 23 " --> pdb=" O LEU H 38 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'H' and resid 100 through 105 removed outlier: 6.372A pdb=" N LYS H 110 " --> pdb=" O VAL H 128 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'H' and resid 132 through 137 removed outlier: 5.144A pdb=" N GLU H 143 " --> pdb=" O SER H 137 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N LYS H 89 " --> pdb=" O SER H 182 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'H' and resid 86 through 89 Processing sheet with id= 21, first strand: chain 'I' and resid 49 through 52 removed outlier: 4.931A pdb=" N HIS I 49 " --> pdb=" O MET I 58 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LYS I 56 " --> pdb=" O CYS I 51 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'J' and resid 45 through 49 removed outlier: 5.198A pdb=" N ILE J 65 " --> pdb=" O VAL J 23 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N VAL J 23 " --> pdb=" O ILE J 65 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS J 16 " --> pdb=" O VAL J 130 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N SER J 22 " --> pdb=" O GLY J 124 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N GLY J 124 " --> pdb=" O SER J 22 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ILE J 106 " --> pdb=" O MET J 125 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'J' and resid 52 through 55 removed outlier: 6.592A pdb=" N TYR J 52 " --> pdb=" O ARG J 61 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N ILE J 59 " --> pdb=" O VAL J 54 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'J' and resid 89 through 92 removed outlier: 3.525A pdb=" N ASP J 170 " --> pdb=" O TYR J 89 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU J 172 " --> pdb=" O LEU J 91 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'L' and resid 56 through 59 Processing sheet with id= 26, first strand: chain 'M' and resid 19 through 24 removed outlier: 5.146A pdb=" N ARG M 19 " --> pdb=" O ILE M 35 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LYS M 31 " --> pdb=" O ILE M 23 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'M' and resid 36 through 39 removed outlier: 6.647A pdb=" N LYS M 43 " --> pdb=" O ILE M 39 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'N' and resid 35 through 39 removed outlier: 6.507A pdb=" N VAL N 35 " --> pdb=" O ARG N 65 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ILE N 61 " --> pdb=" O ALA N 39 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ILE N 133 " --> pdb=" O LEU N 116 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'N' and resid 117 through 121 removed outlier: 3.542A pdb=" N VAL N 121 " --> pdb=" O TYR N 129 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N TYR N 129 " --> pdb=" O VAL N 121 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'O' and resid 6 through 10 Processing sheet with id= 31, first strand: chain 'P' and resid 16 through 20 Processing sheet with id= 32, first strand: chain 'P' and resid 57 through 60 removed outlier: 5.786A pdb=" N LYS P 80 " --> pdb=" O PHE P 60 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'P' and resid 124 through 130 removed outlier: 3.847A pdb=" N GLN P 125 " --> pdb=" O SER P 141 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N SER P 141 " --> pdb=" O GLN P 125 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ARG P 127 " --> pdb=" O TYR P 139 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASN P 137 " --> pdb=" O THR P 129 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'R' and resid 21 through 24 removed outlier: 6.131A pdb=" N LYS R 21 " --> pdb=" O LYS R 53 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LYS R 53 " --> pdb=" O LYS R 21 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL R 51 " --> pdb=" O TRP R 23 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'S' and resid 24 through 31 removed outlier: 4.737A pdb=" N GLU S 6 " --> pdb=" O ILE S 64 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'S' and resid 86 through 96 removed outlier: 4.991A pdb=" N GLY S 86 " --> pdb=" O SER S 83 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N SER S 83 " --> pdb=" O GLY S 86 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N HIS S 88 " --> pdb=" O TYR S 81 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS S 92 " --> pdb=" O VAL S 77 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N TRP S 78 " --> pdb=" O LEU S 124 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG S 80 " --> pdb=" O HIS S 122 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'S' and resid 74 through 78 removed outlier: 4.245A pdb=" N ASN S 74 " --> pdb=" O ILE S 129 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LYS S 125 " --> pdb=" O TRP S 78 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'T' and resid 40 through 43 removed outlier: 4.251A pdb=" N LYS T 60 " --> pdb=" O ILE T 42 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'T' and resid 73 through 79 removed outlier: 3.624A pdb=" N LYS T 78 " --> pdb=" O LEU T 85 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'U' and resid 54 through 58 removed outlier: 3.989A pdb=" N SER U 67 " --> pdb=" O LYS U 13 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ASN U 101 " --> pdb=" O THR U 14 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N GLU U 102 " --> pdb=" O THR U 98 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N TYR U 108 " --> pdb=" O TRP U 92 " (cutoff:3.500A) removed outlier: 8.216A pdb=" N TRP U 92 " --> pdb=" O TYR U 108 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'V' and resid 33 through 37 removed outlier: 3.561A pdb=" N ILE V 36 " --> pdb=" O ALA V 21 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ALA V 21 " --> pdb=" O ILE V 36 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N ASN V 98 " --> pdb=" O ILE V 22 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N ILE V 102 " --> pdb=" O ALA V 26 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL V 78 " --> pdb=" O ASP V 56 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ASP V 56 " --> pdb=" O VAL V 78 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'V' and resid 79 through 82 removed outlier: 3.796A pdb=" N ALA V 82 " --> pdb=" O ASP V 97 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N ASP V 97 " --> pdb=" O ALA V 82 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'W' and resid 38 through 41 removed outlier: 8.261A pdb=" N ARG W 38 " --> pdb=" O ASN W 223 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'X' and resid 81 through 86 removed outlier: 3.694A pdb=" N LYS X 120 " --> pdb=" O VAL X 86 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'Y' and resid 32 through 35 removed outlier: 7.096A pdb=" N LYS Y 46 " --> pdb=" O LEU Y 35 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'Y' and resid 55 through 59 removed outlier: 3.849A pdb=" N GLN Y 66 " --> pdb=" O VAL Y 58 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'Y' and resid 86 through 89 Processing sheet with id= 48, first strand: chain 'Z' and resid 9 through 14 removed outlier: 4.410A pdb=" N LYS Z 9 " --> pdb=" O ILE Z 25 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LYS Z 21 " --> pdb=" O VAL Z 13 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N LEU Z 42 " --> pdb=" O VAL Z 26 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS Z 27 " --> pdb=" O LEU Z 42 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Z' and resid 42 through 46 Processing sheet with id= 50, first strand: chain 'b' and resid 204 through 210 removed outlier: 3.982A pdb=" N TYR b 205 " --> pdb=" O ASP b 220 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N ARG b 168 " --> pdb=" O ARG b 215 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N THR b 221 " --> pdb=" O ILE b 172 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N GLY b 174 " --> pdb=" O THR b 221 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N CYS b 249 " --> pdb=" O THR b 169 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N SER b 282 " --> pdb=" O SER b 248 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N VAL b 250 " --> pdb=" O SER b 282 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL b 283 " --> pdb=" O GLY b 314 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N GLU b 316 " --> pdb=" O VAL b 283 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER b 320 " --> pdb=" O ILE b 287 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'c' and resid 22 through 25 removed outlier: 6.054A pdb=" N LYS c 22 " --> pdb=" O LEU c 93 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LEU c 41 " --> pdb=" O ILE c 92 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N LYS c 66 " --> pdb=" O LYS c 40 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'd' and resid 72 through 78 removed outlier: 3.655A pdb=" N VAL d 8 " --> pdb=" O ARG d 77 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N THR d 9 " --> pdb=" O VAL d 109 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'f' and resid 11 through 15 removed outlier: 6.432A pdb=" N LEU f 29 " --> pdb=" O LEU f 14 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N ARG f 82 " --> pdb=" O THR f 72 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N LYS f 63 " --> pdb=" O ALA f 55 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N LYS f 47 " --> pdb=" O VAL f 71 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N ARG f 48 " --> pdb=" O PHE f 101 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'f' and resid 8 through 14 removed outlier: 3.849A pdb=" N ALA f 96 " --> pdb=" O HIS f 13 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'g' and resid 19 through 24 removed outlier: 4.644A pdb=" N LYS g 19 " --> pdb=" O VAL g 35 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'k' and resid 2 through 5 removed outlier: 4.618A pdb=" N VAL k 55 " --> pdb=" O ILE k 5 " (cutoff:3.500A) removed outlier: 7.170A pdb=" N ILE k 27 " --> pdb=" O LEU k 78 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'm' and resid 282 through 286 removed outlier: 6.373A pdb=" N TYR m 257 " --> pdb=" O PRO m 282 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N HIS m 254 " --> pdb=" O ASP m 223 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N VAL m 225 " --> pdb=" O HIS m 254 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASN m 260 " --> pdb=" O LEU m 229 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N VAL m 224 " --> pdb=" O SER m 317 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLY m 319 " --> pdb=" O VAL m 224 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N CYS m 367 " --> pdb=" O PHE m 320 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N GLY m 322 " --> pdb=" O CYS m 367 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ASP m 366 " --> pdb=" O GLN m 354 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLN m 354 " --> pdb=" O ASP m 366 " (cutoff:3.500A) removed outlier: 7.514A pdb=" N VAL m 352 " --> pdb=" O PRO m 368 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'n' and resid 177 through 182 removed outlier: 3.676A pdb=" N LYS n 178 " --> pdb=" O GLN n 189 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLY n 185 " --> pdb=" O SER n 182 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL n 201 " --> pdb=" O VAL n 186 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N TRP n 199 " --> pdb=" O TYR n 188 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'n' and resid 363 through 366 removed outlier: 3.977A pdb=" N ASN n 386 " --> pdb=" O PHE n 363 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'p' and resid 47 through 50 removed outlier: 4.428A pdb=" N ILE p 54 " --> pdb=" O GLY p 50 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N GLY p 53 " --> pdb=" O GLY p 66 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LYS p 62 " --> pdb=" O CYS p 57 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'r' and resid 148 through 151 Processing sheet with id= 62, first strand: chain 'r' and resid 191 through 195 removed outlier: 4.647A pdb=" N VAL r 191 " --> pdb=" O HIS r 186 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N ASN r 256 " --> pdb=" O THR r 246 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N TYR r 242 " --> pdb=" O LEU r 260 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N THR r 219 " --> pdb=" O VAL r 245 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'u' and resid 3 through 7 removed outlier: 4.376A pdb=" N SER u 11 " --> pdb=" O CYS u 6 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'u' and resid 18 through 22 removed outlier: 3.767A pdb=" N ILE u 19 " --> pdb=" O PHE u 31 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'v' and resid 56 through 60 removed outlier: 3.867A pdb=" N ALA v 30 " --> pdb=" O ASP v 56 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS v 58 " --> pdb=" O ALA v 30 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N PHE v 60 " --> pdb=" O PHE v 32 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N SER v 92 " --> pdb=" O GLY v 35 " (cutoff:3.500A) removed outlier: 7.224A pdb=" N SER v 85 " --> pdb=" O THR v 105 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N ASN v 98 " --> pdb=" O VAL v 118 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU v 116 " --> pdb=" O MET v 100 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N MET v 113 " --> pdb=" O ILE v 237 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N ILE v 237 " --> pdb=" O MET v 113 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N GLU v 115 " --> pdb=" O GLY v 235 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N ASP v 231 " --> pdb=" O ALA v 119 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N ILE v 186 " --> pdb=" O GLN v 144 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'v' and resid 262 through 265 removed outlier: 5.921A pdb=" N ASN v 262 " --> pdb=" O ARG v 274 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'w' and resid 19 through 23 removed outlier: 3.733A pdb=" N VAL w 20 " --> pdb=" O PHE w 29 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'w' and resid 69 through 72 removed outlier: 3.517A pdb=" N LEU w 89 " --> pdb=" O LYS w 71 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'x' and resid 49 through 53 removed outlier: 4.557A pdb=" N VAL x 32 " --> pdb=" O PRO x 52 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ILE x 117 " --> pdb=" O SER x 33 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'x' and resid 148 through 151 Processing sheet with id= 71, first strand: chain 'x' and resid 191 through 195 removed outlier: 3.505A pdb=" N CYS x 191 " --> pdb=" O GLY x 204 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N VAL x 200 " --> pdb=" O SER x 195 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N THR x 209 " --> pdb=" O SER x 205 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'x' and resid 233 through 238 removed outlier: 4.876A pdb=" N ARG x 250 " --> pdb=" O GLU x 238 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N THR x 259 " --> pdb=" O SER x 255 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N ILE x 262 " --> pdb=" O GLN x 271 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N VAL x 269 " --> pdb=" O ASP x 264 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'x' and resid 283 through 287 removed outlier: 4.476A pdb=" N LEU x 291 " --> pdb=" O GLY x 287 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER x 294 " --> pdb=" O ARG x 302 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N VAL x 303 " --> pdb=" O ILE x 313 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'x' and resid 324 through 329 removed outlier: 4.576A pdb=" N HIS x 325 " --> pdb=" O ALA x 377 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ALA x 377 " --> pdb=" O HIS x 325 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N MET x 373 " --> pdb=" O SER x 329 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N SER x 378 " --> pdb=" O THR x 382 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N THR x 382 " --> pdb=" O SER x 378 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA x 396 " --> pdb=" O LEU x 385 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'x' and resid 406 through 411 removed outlier: 3.722A pdb=" N ALA x 409 " --> pdb=" O VAL x 418 " (cutoff:3.500A) removed outlier: 5.440A pdb=" N TYR x 416 " --> pdb=" O SER x 411 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ARG x 415 " --> pdb=" O GLY x 431 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ILE x 426 " --> pdb=" O PHE x 440 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N SER x 438 " --> pdb=" O LEU x 428 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'x' and resid 448 through 453 removed outlier: 5.631A pdb=" N LEU x 458 " --> pdb=" O SER x 453 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N ARG x 457 " --> pdb=" O VAL x 473 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS x 469 " --> pdb=" O SER x 461 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N VAL x 470 " --> pdb=" O SER x 479 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS x 477 " --> pdb=" O ASP x 472 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'x' and resid 490 through 495 removed outlier: 5.413A pdb=" N ARG x 500 " --> pdb=" O SER x 495 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG x 511 " --> pdb=" O SER x 503 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'x' and resid 300 through 303 Processing sheet with id= 79, first strand: chain 'x' and resid 467 through 470 removed outlier: 3.673A pdb=" N VAL x 470 " --> pdb=" O VAL x 480 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL x 480 " --> pdb=" O VAL x 470 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'y' and resid 1 through 5 removed outlier: 3.774A pdb=" N ALA y 204 " --> pdb=" O MET y 1 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'y' and resid 23 through 27 Processing sheet with id= 82, first strand: chain 'y' and resid 69 through 73 Processing sheet with id= 83, first strand: chain 'y' and resid 114 through 117 Processing sheet with id= 84, first strand: chain '4' and resid 93 through 97 removed outlier: 3.561A pdb=" N ASP 4 137 " --> pdb=" O ILE 4 160 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N ILE 4 160 " --> pdb=" O ASP 4 137 " (cutoff:3.500A) removed outlier: 13.799A pdb=" N THR 4 151 " --> pdb=" O VAL 4 508 " (cutoff:3.500A) removed outlier: 9.638A pdb=" N VAL 4 508 " --> pdb=" O THR 4 151 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N GLU 4 153 " --> pdb=" O THR 4 506 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N THR 4 506 " --> pdb=" O GLU 4 153 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N THR 4 157 " --> pdb=" O ARG 4 502 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N ARG 4 502 " --> pdb=" O THR 4 157 " (cutoff:3.500A) removed outlier: 9.650A pdb=" N VAL 4 159 " --> pdb=" O VAL 4 500 " (cutoff:3.500A) removed outlier: 13.907A pdb=" N VAL 4 500 " --> pdb=" O VAL 4 159 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLU 4 315 " --> pdb=" O LEU 4 509 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N LYS 4 322 " --> pdb=" O VAL 4 239 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain '4' and resid 265 through 268 removed outlier: 5.819A pdb=" N LYS 4 265 " --> pdb=" O ARG 4 246 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain '4' and resid 335 through 340 removed outlier: 5.560A pdb=" N ILE 4 437 " --> pdb=" O VAL 4 340 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain '4' and resid 569 through 572 removed outlier: 3.528A pdb=" N THR 4 572 " --> pdb=" O ARG 4 524 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain '4' and resid 242 through 246 Processing sheet with id= 89, first strand: chain '4' and resid 506 through 510 removed outlier: 3.858A pdb=" N THR 4 506 " --> pdb=" O LEU 4 525 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'MM' and resid 84 through 94 removed outlier: 5.771A pdb=" N GLNMM 118 " --> pdb=" O ASNMM 320 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLNMM 122 " --> pdb=" O ILEMM 316 " (cutoff:3.500A) removed outlier: 7.456A pdb=" N GLNMM 312 " --> pdb=" O PROMM 126 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THRMM 319 " --> pdb=" O SERMM 170 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N GLUMM 165 " --> pdb=" O VALMM 287 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N TYRMM 289 " --> pdb=" O GLUMM 165 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N VALMM 259 " --> pdb=" O ARGMM 288 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N METMM 222 " --> pdb=" O VALMM 236 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'MM' and resid 338 through 341 removed outlier: 3.851A pdb=" N TYRMM 339 " --> pdb=" O LEUMM 330 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N HISMM 328 " --> pdb=" O VALMM 341 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ILEMM 556 " --> pdb=" O VALMM 516 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THRMM 515 " --> pdb=" O PROMM 408 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N THRMM 519 " --> pdb=" O PHEMM 412 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'MM' and resid 688 through 691 removed outlier: 5.418A pdb=" N ILEMM 682 " --> pdb=" O TYRMM 690 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARGMM 678 " --> pdb=" O VALMM 695 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ASNMM 720 " --> pdb=" O VALMM 696 " (cutoff:3.500A) 3141 hydrogen bonds defined for protein. 9327 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2066 hydrogen bonds 3068 hydrogen bond angles 0 basepair planarities 875 basepair parallelities 1594 stacking parallelities Total time for adding SS restraints: 185.71 Time building geometry restraints manager: 74.15 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.27: 17157 1.27 - 1.41: 52688 1.41 - 1.54: 90286 1.54 - 1.68: 6863 1.68 - 1.81: 433 Bond restraints: 167427 Sorted by residual: bond pdb=" C LEU f 102 " pdb=" N TYR f 103 " ideal model delta sigma weight residual 1.331 1.135 0.196 2.07e-02 2.33e+03 8.94e+01 bond pdb=" CA GLU B 197 " pdb=" C GLU B 197 " ideal model delta sigma weight residual 1.522 1.414 0.108 1.37e-02 5.33e+03 6.19e+01 bond pdb=" CA ASN G 33 " pdb=" CB ASN G 33 " ideal model delta sigma weight residual 1.524 1.434 0.090 1.27e-02 6.20e+03 5.08e+01 bond pdb=" CA ARG D 179 " pdb=" C ARG D 179 " ideal model delta sigma weight residual 1.522 1.423 0.099 1.40e-02 5.10e+03 4.98e+01 bond pdb=" C VAL x 129 " pdb=" N LYS x 130 " ideal model delta sigma weight residual 1.329 1.219 0.110 1.60e-02 3.91e+03 4.71e+01 ... (remaining 167422 not shown) Histogram of bond angle deviations from ideal: 95.27 - 103.81: 11992 103.81 - 112.35: 98989 112.35 - 120.90: 84035 120.90 - 129.44: 44583 129.44 - 137.98: 2716 Bond angle restraints: 242315 Sorted by residual: angle pdb=" N ASP m 377 " pdb=" CA ASP m 377 " pdb=" C ASP m 377 " ideal model delta sigma weight residual 110.80 130.05 -19.25 2.13e+00 2.20e-01 8.17e+01 angle pdb=" C PRO T 153 " pdb=" N VAL T 154 " pdb=" CA VAL T 154 " ideal model delta sigma weight residual 120.24 125.31 -5.07 6.30e-01 2.52e+00 6.47e+01 angle pdb=" C THR H 188 " pdb=" N GLU H 189 " pdb=" CA GLU H 189 " ideal model delta sigma weight residual 121.70 135.86 -14.16 1.80e+00 3.09e-01 6.19e+01 angle pdb=" N TYR i 28 " pdb=" CA TYR i 28 " pdb=" C TYR i 28 " ideal model delta sigma weight residual 114.75 104.95 9.80 1.26e+00 6.30e-01 6.06e+01 angle pdb=" N ARG B 97 " pdb=" CA ARG B 97 " pdb=" C ARG B 97 " ideal model delta sigma weight residual 114.75 105.62 9.13 1.26e+00 6.30e-01 5.25e+01 ... (remaining 242310 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.96: 96400 35.96 - 71.92: 8233 71.92 - 107.87: 876 107.87 - 143.83: 51 143.83 - 179.79: 126 Dihedral angle restraints: 105686 sinusoidal: 74273 harmonic: 31413 Sorted by residual: dihedral pdb=" CA LYS m 376 " pdb=" C LYS m 376 " pdb=" N ASP m 377 " pdb=" CA ASP m 377 " ideal model delta harmonic sigma weight residual -180.00 -53.76 -126.24 0 5.00e+00 4.00e-02 6.37e+02 dihedral pdb=" CA ALA W 177 " pdb=" C ALA W 177 " pdb=" N GLY W 178 " pdb=" CA GLY W 178 " ideal model delta harmonic sigma weight residual -180.00 -121.42 -58.58 0 5.00e+00 4.00e-02 1.37e+02 dihedral pdb=" CA GLN B 139 " pdb=" C GLN B 139 " pdb=" N ASP B 140 " pdb=" CA ASP B 140 " ideal model delta harmonic sigma weight residual -180.00 -129.29 -50.71 0 5.00e+00 4.00e-02 1.03e+02 ... (remaining 105683 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.129: 28763 0.129 - 0.258: 981 0.258 - 0.387: 61 0.387 - 0.516: 9 0.516 - 0.645: 1 Chirality restraints: 29815 Sorted by residual: chirality pdb=" C1' G 12728 " pdb=" O4' G 12728 " pdb=" C2' G 12728 " pdb=" N9 G 12728 " both_signs ideal model delta sigma weight residual False 2.44 1.79 0.65 2.00e-01 2.50e+01 1.04e+01 chirality pdb=" C3' A 12801 " pdb=" C4' A 12801 " pdb=" O3' A 12801 " pdb=" C2' A 12801 " both_signs ideal model delta sigma weight residual False -2.74 -2.27 -0.47 2.00e-01 2.50e+01 5.58e+00 chirality pdb=" CB ILE n 375 " pdb=" CA ILE n 375 " pdb=" CG1 ILE n 375 " pdb=" CG2 ILE n 375 " both_signs ideal model delta sigma weight residual False 2.64 2.19 0.46 2.00e-01 2.50e+01 5.18e+00 ... (remaining 29812 not shown) Planarity restraints: 18330 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ARG b 369 " -0.029 2.00e-02 2.50e+03 5.89e-02 3.47e+01 pdb=" C ARG b 369 " 0.102 2.00e-02 2.50e+03 pdb=" O ARG b 369 " -0.039 2.00e-02 2.50e+03 pdb=" N ASP b 370 " -0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 12528 " 0.071 2.00e-02 2.50e+03 3.17e-02 3.02e+01 pdb=" N9 G 12528 " -0.074 2.00e-02 2.50e+03 pdb=" C8 G 12528 " -0.005 2.00e-02 2.50e+03 pdb=" N7 G 12528 " -0.004 2.00e-02 2.50e+03 pdb=" C5 G 12528 " -0.005 2.00e-02 2.50e+03 pdb=" C6 G 12528 " 0.010 2.00e-02 2.50e+03 pdb=" O6 G 12528 " 0.029 2.00e-02 2.50e+03 pdb=" N1 G 12528 " 0.000 2.00e-02 2.50e+03 pdb=" C2 G 12528 " -0.024 2.00e-02 2.50e+03 pdb=" N2 G 12528 " 0.004 2.00e-02 2.50e+03 pdb=" N3 G 12528 " 0.001 2.00e-02 2.50e+03 pdb=" C4 G 12528 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 12658 " -0.063 2.00e-02 2.50e+03 2.70e-02 2.18e+01 pdb=" N9 G 12658 " 0.054 2.00e-02 2.50e+03 pdb=" C8 G 12658 " -0.004 2.00e-02 2.50e+03 pdb=" N7 G 12658 " 0.008 2.00e-02 2.50e+03 pdb=" C5 G 12658 " 0.009 2.00e-02 2.50e+03 pdb=" C6 G 12658 " -0.015 2.00e-02 2.50e+03 pdb=" O6 G 12658 " -0.024 2.00e-02 2.50e+03 pdb=" N1 G 12658 " -0.001 2.00e-02 2.50e+03 pdb=" C2 G 12658 " 0.008 2.00e-02 2.50e+03 pdb=" N2 G 12658 " -0.002 2.00e-02 2.50e+03 pdb=" N3 G 12658 " 0.001 2.00e-02 2.50e+03 pdb=" C4 G 12658 " 0.028 2.00e-02 2.50e+03 ... (remaining 18327 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.61: 4074 2.61 - 3.18: 132375 3.18 - 3.75: 311758 3.75 - 4.33: 394006 4.33 - 4.90: 553343 Nonbonded interactions: 1395556 Sorted by model distance: nonbonded pdb=" O1G GTP m 501 " pdb="MG MG m 502 " model vdw 2.033 2.170 nonbonded pdb=" O3B GTP m 501 " pdb="MG MG m 502 " model vdw 2.041 2.170 nonbonded pdb=" N CYS u 36 " pdb="ZN ZN u 201 " model vdw 2.126 2.310 nonbonded pdb=" N THR b 200 " pdb="MG MG b 702 " model vdw 2.156 2.250 nonbonded pdb=" O GLY D 71 " pdb=" O2' G 3 7 " model vdw 2.167 2.440 ... (remaining 1395551 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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=0.99 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: 3.930 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.700 Construct map_model_manager: 0.150 Extract box with map and model: 23.230 Check model and map are aligned: 1.690 Set scattering table: 1.070 Process input model: 539.720 Find NCS groups from input model: 3.610 Set up NCS constraints: 0.400 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:2.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 577.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8821 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 : 0.012 0.196 167427 Z= 0.728 Angle : 1.223 19.253 242315 Z= 0.644 Chirality : 0.060 0.645 29815 Planarity : 0.008 0.109 18330 Dihedral : 22.076 179.789 85330 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 0.31 % Allowed : 8.71 % Favored : 90.99 % Rotamer: Outliers : 0.48 % Allowed : 4.41 % Favored : 95.11 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 3.21 % Cis-general : 0.22 % Twisted Proline : 1.38 % Twisted General : 0.69 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.96 (0.06), residues: 10649 helix: -3.18 (0.05), residues: 3699 sheet: -1.54 (0.13), residues: 1335 loop : -2.50 (0.07), residues: 5615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.005 TRP m 194 HIS 0.019 0.003 HIS x 297 PHE 0.045 0.004 PHE m 78 TYR 0.055 0.004 TYR S 172 ARG 0.026 0.002 ARG a 117 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2172 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 2128 time to evaluate : 9.325 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 28 LYS cc_start: 0.9371 (mttp) cc_final: 0.8922 (mmtt) REVERT: A 51 ASP cc_start: 0.8623 (t70) cc_final: 0.8177 (t0) REVERT: A 74 GLU cc_start: 0.9075 (mm-30) cc_final: 0.8420 (tp30) REVERT: A 76 PHE cc_start: 0.8939 (m-10) cc_final: 0.8399 (m-10) REVERT: A 144 ASN cc_start: 0.9545 (p0) cc_final: 0.9280 (p0) REVERT: A 161 ASP cc_start: 0.9230 (m-30) cc_final: 0.9024 (m-30) REVERT: A 176 ASP cc_start: 0.9110 (m-30) cc_final: 0.8795 (t70) REVERT: A 194 ASN cc_start: 0.9164 (t0) cc_final: 0.8890 (t0) REVERT: B 5 LYS cc_start: 0.9392 (ttmm) cc_final: 0.9074 (tttt) REVERT: B 182 GLN cc_start: 0.9203 (tt0) cc_final: 0.8626 (tm-30) REVERT: B 236 LYS cc_start: 0.9409 (tppp) cc_final: 0.9167 (tppt) REVERT: B 277 SER cc_start: 0.9546 (m) cc_final: 0.9044 (p) REVERT: B 282 ILE cc_start: 0.9520 (mt) cc_final: 0.9310 (tp) REVERT: B 323 MET cc_start: 0.8916 (ttm) cc_final: 0.8654 (ttm) REVERT: B 380 MET cc_start: 0.9198 (mmt) cc_final: 0.8391 (mmm) REVERT: C 93 MET cc_start: 0.9365 (pmm) cc_final: 0.8946 (pmm) REVERT: C 94 CYS cc_start: 0.8520 (m) cc_final: 0.8145 (m) REVERT: C 99 MET cc_start: 0.9116 (ptt) cc_final: 0.8888 (ptp) REVERT: C 209 TYR cc_start: 0.9142 (p90) cc_final: 0.8603 (p90) REVERT: C 259 ASP cc_start: 0.9552 (m-30) cc_final: 0.8884 (p0) REVERT: C 330 TYR cc_start: 0.9322 (t80) cc_final: 0.9120 (t80) REVERT: D 39 GLN cc_start: 0.7042 (mp10) cc_final: 0.6515 (mp10) REVERT: D 64 ILE cc_start: 0.9609 (mp) cc_final: 0.9390 (tt) REVERT: D 143 LYS cc_start: 0.9364 (ptpt) cc_final: 0.8662 (mttm) REVERT: D 206 GLN cc_start: 0.9609 (tt0) cc_final: 0.9400 (tp-100) REVERT: E 4 GLN cc_start: 0.8759 (tt0) cc_final: 0.8307 (tt0) REVERT: E 41 ILE cc_start: 0.9510 (mt) cc_final: 0.9273 (tt) REVERT: E 97 ASN cc_start: 0.9280 (t0) cc_final: 0.8913 (t0) REVERT: E 148 GLU cc_start: 0.9010 (tp30) cc_final: 0.8704 (tm-30) REVERT: E 149 ILE cc_start: 0.9508 (mt) cc_final: 0.9257 (mm) REVERT: E 167 ASN cc_start: 0.8696 (m-40) cc_final: 0.8458 (m110) REVERT: F 81 HIS cc_start: 0.9185 (m90) cc_final: 0.8769 (m90) REVERT: F 131 GLU cc_start: 0.8988 (tt0) cc_final: 0.8077 (tp30) REVERT: F 201 PHE cc_start: 0.9549 (t80) cc_final: 0.9278 (t80) REVERT: F 243 MET cc_start: 0.9179 (mtp) cc_final: 0.8918 (mtp) REVERT: G 77 GLN cc_start: 0.9232 (pt0) cc_final: 0.8807 (pm20) REVERT: G 126 SER cc_start: 0.9011 (m) cc_final: 0.8662 (p) REVERT: G 170 CYS cc_start: 0.9422 (m) cc_final: 0.9192 (m) REVERT: G 192 GLN cc_start: 0.9177 (mm-40) cc_final: 0.8520 (mp10) REVERT: G 202 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8645 (mm-30) REVERT: G 207 ASP cc_start: 0.8860 (t70) cc_final: 0.8612 (t0) REVERT: G 216 SER cc_start: 0.9596 (t) cc_final: 0.9328 (p) REVERT: G 219 ASP cc_start: 0.9298 (m-30) cc_final: 0.8946 (p0) REVERT: H 7 GLU cc_start: 0.8999 (pt0) cc_final: 0.8635 (pm20) REVERT: H 8 GLN cc_start: 0.9215 (mm-40) cc_final: 0.8443 (mm-40) REVERT: H 9 GLN cc_start: 0.9389 (mt0) cc_final: 0.8962 (mm-40) REVERT: H 19 SER cc_start: 0.9231 (m) cc_final: 0.8944 (p) REVERT: H 52 LEU cc_start: 0.9390 (tt) cc_final: 0.8833 (tt) REVERT: H 76 ASP cc_start: 0.9189 (m-30) cc_final: 0.8984 (m-30) REVERT: H 90 MET cc_start: 0.9119 (mtp) cc_final: 0.8622 (mtp) REVERT: H 130 ASP cc_start: 0.8831 (m-30) cc_final: 0.8626 (p0) REVERT: H 143 GLU cc_start: 0.9302 (tt0) cc_final: 0.8888 (tm-30) REVERT: H 144 ILE cc_start: 0.9762 (tt) cc_final: 0.9096 (mp) REVERT: H 161 LEU cc_start: 0.9736 (tt) cc_final: 0.9479 (tt) REVERT: H 165 CYS cc_start: 0.9306 (m) cc_final: 0.9025 (p) REVERT: I 4 TYR cc_start: 0.9204 (t80) cc_final: 0.8998 (t80) REVERT: I 14 ARG cc_start: 0.9063 (ttt90) cc_final: 0.8679 (ttt90) REVERT: I 17 ASP cc_start: 0.7069 (m-30) cc_final: 0.6641 (m-30) REVERT: I 23 ASN cc_start: 0.9150 (m-40) cc_final: 0.8884 (m110) REVERT: I 33 LYS cc_start: 0.9653 (mttt) cc_final: 0.9395 (mmmt) REVERT: I 86 THR cc_start: 0.8979 (p) cc_final: 0.8538 (p) REVERT: I 88 GLU cc_start: 0.9175 (mt-10) cc_final: 0.8962 (mt-10) REVERT: I 97 ASN cc_start: 0.8369 (m-40) cc_final: 0.7857 (m-40) REVERT: I 103 ASN cc_start: 0.8986 (m-40) cc_final: 0.8463 (t0) REVERT: I 112 VAL cc_start: 0.8655 (t) cc_final: 0.8400 (p) REVERT: J 38 GLU cc_start: 0.9464 (tt0) cc_final: 0.9191 (pt0) REVERT: J 65 ILE cc_start: 0.8956 (tt) cc_final: 0.8607 (tp) REVERT: J 79 ILE cc_start: 0.9133 (mt) cc_final: 0.8666 (mt) REVERT: J 81 GLU cc_start: 0.9386 (tt0) cc_final: 0.9177 (tm-30) REVERT: J 88 GLU cc_start: 0.9459 (mt-10) cc_final: 0.9047 (tm-30) REVERT: J 89 TYR cc_start: 0.8299 (m-10) cc_final: 0.7700 (m-10) REVERT: J 118 PRO cc_start: 0.9375 (Cg_endo) cc_final: 0.9033 (Cg_exo) REVERT: J 157 GLU cc_start: 0.9651 (tt0) cc_final: 0.9339 (tm-30) REVERT: J 163 PHE cc_start: 0.9312 (t80) cc_final: 0.9012 (t80) REVERT: L 65 TYR cc_start: 0.8754 (m-80) cc_final: 0.8354 (m-10) REVERT: L 114 GLN cc_start: 0.9551 (mm-40) cc_final: 0.9172 (mm-40) REVERT: L 160 GLN cc_start: 0.9317 (mm-40) cc_final: 0.8599 (mm-40) REVERT: L 172 LEU cc_start: 0.9686 (mt) cc_final: 0.9465 (mt) REVERT: M 56 GLN cc_start: 0.9320 (pt0) cc_final: 0.8826 (pp30) REVERT: M 58 ILE cc_start: 0.9467 (tt) cc_final: 0.8914 (tt) REVERT: N 8 GLU cc_start: 0.8938 (tt0) cc_final: 0.8597 (tm-30) REVERT: N 22 LEU cc_start: 0.9702 (tp) cc_final: 0.9427 (tt) REVERT: N 32 GLN cc_start: 0.9393 (mm-40) cc_final: 0.9051 (mm-40) REVERT: N 46 ASP cc_start: 0.9060 (p0) cc_final: 0.7980 (m-30) REVERT: N 95 GLN cc_start: 0.9233 (mm-40) cc_final: 0.8906 (mm-40) REVERT: N 103 GLU cc_start: 0.9077 (mt-10) cc_final: 0.8795 (mt-10) REVERT: N 118 SER cc_start: 0.9253 (p) cc_final: 0.9046 (p) REVERT: N 123 GLN cc_start: 0.9256 (pt0) cc_final: 0.8799 (pm20) REVERT: N 136 ASP cc_start: 0.9543 (t0) cc_final: 0.9150 (t0) REVERT: N 192 LYS cc_start: 0.9364 (tttm) cc_final: 0.9150 (ttpt) REVERT: P 22 LEU cc_start: 0.9412 (mt) cc_final: 0.9046 (mt) REVERT: P 139 TYR cc_start: 0.9348 (t80) cc_final: 0.8790 (t80) REVERT: Q 23 ASN cc_start: 0.9244 (t0) cc_final: 0.8962 (t0) REVERT: Q 27 LYS cc_start: 0.9612 (mttt) cc_final: 0.9186 (mttp) REVERT: Q 31 LYS cc_start: 0.9500 (ttpt) cc_final: 0.8959 (tptt) REVERT: Q 44 PHE cc_start: 0.9469 (t80) cc_final: 0.9249 (t80) REVERT: Q 72 LYS cc_start: 0.9662 (mmtt) cc_final: 0.9403 (mmmm) REVERT: Q 96 PHE cc_start: 0.9031 (t80) cc_final: 0.8432 (t80) REVERT: Q 145 ASN cc_start: 0.8850 (m-40) cc_final: 0.8577 (t0) REVERT: R 28 GLU cc_start: 0.8976 (mm-30) cc_final: 0.8613 (mp0) REVERT: R 68 GLN cc_start: 0.9361 (tp40) cc_final: 0.8286 (tp40) REVERT: R 126 GLU cc_start: 0.9417 (mt-10) cc_final: 0.8977 (mt-10) REVERT: R 144 GLN cc_start: 0.9562 (mm-40) cc_final: 0.9164 (tm-30) REVERT: R 148 ASP cc_start: 0.9000 (m-30) cc_final: 0.8618 (m-30) REVERT: R 152 GLU cc_start: 0.8896 (tp30) cc_final: 0.8572 (pp20) REVERT: S 10 ILE cc_start: 0.9053 (mt) cc_final: 0.8786 (mp) REVERT: S 43 TYR cc_start: 0.9364 (t80) cc_final: 0.9109 (t80) REVERT: S 46 GLN cc_start: 0.9493 (mt0) cc_final: 0.9264 (pp30) REVERT: S 64 ILE cc_start: 0.9635 (mt) cc_final: 0.9009 (mm) REVERT: S 110 MET cc_start: 0.9524 (mmm) cc_final: 0.9240 (mmp) REVERT: S 130 GLU cc_start: 0.8179 (mp0) cc_final: 0.7639 (mp0) REVERT: S 134 ASP cc_start: 0.9274 (m-30) cc_final: 0.8815 (m-30) REVERT: S 138 GLN cc_start: 0.9590 (tp40) cc_final: 0.9288 (mm-40) REVERT: S 144 LEU cc_start: 0.9651 (mt) cc_final: 0.9427 (mt) REVERT: T 58 GLN cc_start: 0.7204 (tp40) cc_final: 0.6344 (tp-100) REVERT: T 61 THR cc_start: 0.8113 (m) cc_final: 0.7842 (m) REVERT: T 68 THR cc_start: 0.8225 (t) cc_final: 0.7988 (p) REVERT: T 79 MET cc_start: 0.6720 (ppp) cc_final: 0.6501 (tmm) REVERT: T 104 GLU cc_start: 0.9729 (pp20) cc_final: 0.9132 (pm20) REVERT: T 107 GLU cc_start: 0.9525 (mt-10) cc_final: 0.9246 (mm-30) REVERT: T 127 GLN cc_start: 0.8583 (tm-30) cc_final: 0.8303 (tm-30) REVERT: T 151 LEU cc_start: 0.9145 (pt) cc_final: 0.8138 (pp) REVERT: U 89 LEU cc_start: 0.9667 (mt) cc_final: 0.9395 (mt) REVERT: U 105 LEU cc_start: 0.9323 (mp) cc_final: 0.8817 (mm) REVERT: V 10 LYS cc_start: 0.9074 (ttpt) cc_final: 0.8598 (tptp) REVERT: V 11 PHE cc_start: 0.8261 (t80) cc_final: 0.7870 (t80) REVERT: V 23 MET cc_start: 0.9183 (ptt) cc_final: 0.8766 (ptt) REVERT: V 27 ASP cc_start: 0.9155 (p0) cc_final: 0.8946 (p0) REVERT: V 54 LEU cc_start: 0.9545 (tp) cc_final: 0.9196 (tp) REVERT: V 56 ASP cc_start: 0.8633 (m-30) cc_final: 0.8300 (m-30) REVERT: V 77 ILE cc_start: 0.9417 (mt) cc_final: 0.9112 (mm) REVERT: V 128 ARG cc_start: 0.8866 (mmm-85) cc_final: 0.8436 (mmm-85) REVERT: V 131 SER cc_start: 0.9659 (m) cc_final: 0.9381 (p) REVERT: W 1 MET cc_start: 0.7019 (mtp) cc_final: 0.6382 (ttm) REVERT: W 165 MET cc_start: 0.9532 (mtp) cc_final: 0.9062 (mtp) REVERT: X 57 LEU cc_start: 0.9523 (tp) cc_final: 0.9108 (tt) REVERT: X 65 GLN cc_start: 0.9245 (mt0) cc_final: 0.8937 (mp10) REVERT: X 71 THR cc_start: 0.9617 (t) cc_final: 0.9141 (p) REVERT: X 85 GLN cc_start: 0.9577 (tt0) cc_final: 0.9210 (tt0) REVERT: X 106 ASP cc_start: 0.9338 (m-30) cc_final: 0.8958 (m-30) REVERT: X 134 ASP cc_start: 0.9347 (m-30) cc_final: 0.9019 (p0) REVERT: Y 114 ASP cc_start: 0.8973 (m-30) cc_final: 0.8721 (m-30) REVERT: Z 106 GLN cc_start: 0.8998 (tp40) cc_final: 0.8289 (tp-100) REVERT: a 64 GLN cc_start: 0.8935 (pt0) cc_final: 0.8733 (pm20) REVERT: a 68 PHE cc_start: 0.9270 (m-80) cc_final: 0.9016 (m-80) REVERT: b 82 MET cc_start: 0.9588 (mtm) cc_final: 0.9353 (mtp) REVERT: b 439 LYS cc_start: 0.8403 (mtmp) cc_final: 0.8085 (mtmm) REVERT: b 487 ASP cc_start: 0.9211 (t70) cc_final: 0.8789 (m-30) REVERT: b 519 MET cc_start: 0.8466 (mmm) cc_final: 0.8151 (tpp) REVERT: b 524 LEU cc_start: 0.9244 (mt) cc_final: 0.8737 (pp) REVERT: b 585 GLN cc_start: 0.8544 (tt0) cc_final: 0.8025 (tm-30) REVERT: b 598 MET cc_start: 0.9368 (tpp) cc_final: 0.9109 (tpp) REVERT: b 605 MET cc_start: 0.9368 (mtp) cc_final: 0.9143 (mtp) REVERT: b 608 MET cc_start: 0.9150 (mmt) cc_final: 0.8854 (mmt) REVERT: b 619 GLN cc_start: 0.9123 (mt0) cc_final: 0.8604 (mm-40) REVERT: b 621 GLU cc_start: 0.8083 (tt0) cc_final: 0.7650 (tt0) REVERT: b 634 LEU cc_start: 0.9442 (tp) cc_final: 0.9120 (tt) REVERT: c 16 LEU cc_start: 0.9667 (OUTLIER) cc_final: 0.8885 (tt) REVERT: c 32 LYS cc_start: 0.9592 (mtpm) cc_final: 0.8789 (ptmm) REVERT: c 36 GLN cc_start: 0.9294 (mt0) cc_final: 0.8650 (mt0) REVERT: c 59 TYR cc_start: 0.9642 (m-10) cc_final: 0.9426 (m-10) REVERT: c 68 TYR cc_start: 0.9100 (t80) cc_final: 0.8687 (t80) REVERT: c 90 VAL cc_start: 0.9841 (t) cc_final: 0.9633 (p) REVERT: c 99 ASP cc_start: 0.9314 (p0) cc_final: 0.9047 (p0) REVERT: d 18 LYS cc_start: 0.9631 (ptmt) cc_final: 0.9351 (ptmm) REVERT: d 44 MET cc_start: 0.9564 (mmt) cc_final: 0.9237 (mmm) REVERT: d 47 ASP cc_start: 0.9235 (m-30) cc_final: 0.8588 (t70) REVERT: d 48 ASP cc_start: 0.8411 (t0) cc_final: 0.8200 (t0) REVERT: d 81 GLU cc_start: 0.9213 (mm-30) cc_final: 0.8850 (pp20) REVERT: d 91 SER cc_start: 0.9392 (m) cc_final: 0.9075 (p) REVERT: e 4 LEU cc_start: 0.9076 (tp) cc_final: 0.8748 (mt) REVERT: e 21 HIS cc_start: 0.8857 (m-70) cc_final: 0.8210 (m-70) REVERT: e 28 VAL cc_start: 0.9829 (t) cc_final: 0.9452 (p) REVERT: e 30 GLU cc_start: 0.8778 (mt-10) cc_final: 0.8379 (mm-30) REVERT: e 34 LYS cc_start: 0.9202 (tptt) cc_final: 0.8900 (tppp) REVERT: e 35 GLN cc_start: 0.9478 (mm110) cc_final: 0.9277 (tp40) REVERT: e 66 LEU cc_start: 0.9354 (mt) cc_final: 0.9071 (mt) REVERT: e 75 LEU cc_start: 0.9435 (mt) cc_final: 0.9168 (mt) REVERT: f 29 LEU cc_start: 0.9800 (mt) cc_final: 0.9537 (mp) REVERT: f 42 GLN cc_start: 0.9567 (mm110) cc_final: 0.9119 (mm110) REVERT: f 63 LYS cc_start: 0.8509 (mttm) cc_final: 0.8248 (mttt) REVERT: g 3 GLN cc_start: 0.8418 (tt0) cc_final: 0.8021 (tt0) REVERT: g 21 LYS cc_start: 0.9263 (ttmt) cc_final: 0.8954 (ttpp) REVERT: g 46 ASP cc_start: 0.9234 (t70) cc_final: 0.9024 (p0) REVERT: g 97 GLU cc_start: 0.9432 (tp30) cc_final: 0.9073 (tp30) REVERT: h 26 LYS cc_start: 0.9524 (mttt) cc_final: 0.9138 (mmmm) REVERT: h 44 ILE cc_start: 0.9759 (tt) cc_final: 0.9548 (tp) REVERT: h 48 ARG cc_start: 0.9413 (ptm160) cc_final: 0.9000 (ptm-80) REVERT: h 60 GLU cc_start: 0.9207 (tt0) cc_final: 0.8930 (tm-30) REVERT: h 96 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8525 (mp0) REVERT: i 54 GLU cc_start: 0.9249 (mt-10) cc_final: 0.9009 (mt-10) REVERT: i 59 ASP cc_start: 0.9162 (m-30) cc_final: 0.8957 (t0) REVERT: i 88 GLU cc_start: 0.9118 (tm-30) cc_final: 0.8803 (tm-30) REVERT: j 35 SER cc_start: 0.9565 (p) cc_final: 0.9211 (t) REVERT: j 36 SER cc_start: 0.9538 (t) cc_final: 0.9175 (p) REVERT: k 5 ILE cc_start: 0.9659 (mt) cc_final: 0.9368 (mp) REVERT: k 10 GLN cc_start: 0.9649 (tt0) cc_final: 0.9169 (pt0) REVERT: k 52 TYR cc_start: 0.9327 (m-10) cc_final: 0.8985 (m-80) REVERT: k 72 THR cc_start: 0.9619 (p) cc_final: 0.9281 (t) REVERT: l 37 TYR cc_start: 0.9173 (p90) cc_final: 0.8850 (p90) REVERT: l 48 LYS cc_start: 0.8895 (mmtm) cc_final: 0.8609 (mmmt) REVERT: m 28 ASN cc_start: 0.9367 (m-40) cc_final: 0.9068 (m-40) REVERT: m 116 SER cc_start: 0.9677 (m) cc_final: 0.9437 (p) REVERT: m 246 MET cc_start: 0.9211 (mmm) cc_final: 0.8396 (mmm) REVERT: m 255 LEU cc_start: 0.9367 (OUTLIER) cc_final: 0.9066 (tm) REVERT: m 301 GLN cc_start: 0.8980 (tt0) cc_final: 0.8685 (pt0) REVERT: m 308 GLN cc_start: 0.9389 (tm-30) cc_final: 0.9133 (tm-30) REVERT: m 317 SER cc_start: 0.9761 (m) cc_final: 0.9061 (p) REVERT: m 337 LYS cc_start: 0.9402 (ttpp) cc_final: 0.9007 (tptt) REVERT: m 342 GLN cc_start: 0.9011 (mm-40) cc_final: 0.8374 (mp10) REVERT: m 394 THR cc_start: 0.9028 (m) cc_final: 0.8719 (p) REVERT: m 443 GLU cc_start: 0.9123 (mm-30) cc_final: 0.8706 (mp0) REVERT: n 103 LYS cc_start: 0.4807 (mttt) cc_final: 0.3734 (mmtt) REVERT: n 131 ASP cc_start: 0.8808 (m-30) cc_final: 0.8535 (p0) REVERT: n 132 ILE cc_start: 0.9800 (tt) cc_final: 0.9475 (mt) REVERT: n 138 MET cc_start: 0.9088 (mtm) cc_final: 0.8622 (ptp) REVERT: n 225 TYR cc_start: 0.9388 (m-10) cc_final: 0.8652 (m-10) REVERT: n 404 MET cc_start: 0.7176 (mpt) cc_final: 0.6124 (mmt) REVERT: p 10 ILE cc_start: 0.9431 (tt) cc_final: 0.9120 (tp) REVERT: p 13 LYS cc_start: 0.9647 (pttt) cc_final: 0.9430 (ptmm) REVERT: p 27 LYS cc_start: 0.9543 (tttm) cc_final: 0.9181 (tttp) REVERT: p 48 LYS cc_start: 0.9380 (tppp) cc_final: 0.8957 (tppt) REVERT: r 49 GLN cc_start: 0.9547 (mm-40) cc_final: 0.9229 (mm110) REVERT: r 61 MET cc_start: 0.9281 (mmm) cc_final: 0.8598 (mmm) REVERT: r 65 ILE cc_start: 0.9506 (mt) cc_final: 0.8888 (tp) REVERT: r 96 GLN cc_start: 0.7851 (mt0) cc_final: 0.7465 (pp30) REVERT: r 131 GLU cc_start: 0.9246 (pp20) cc_final: 0.9024 (pt0) REVERT: r 138 LYS cc_start: 0.9368 (mtmt) cc_final: 0.9162 (mtmm) REVERT: r 154 HIS cc_start: 0.8669 (m170) cc_final: 0.8406 (m170) REVERT: r 168 MET cc_start: 0.9198 (mmt) cc_final: 0.8964 (mtt) REVERT: r 169 GLU cc_start: 0.9027 (pt0) cc_final: 0.8436 (tt0) REVERT: r 171 ILE cc_start: 0.9090 (tt) cc_final: 0.8730 (mp) REVERT: r 172 ILE cc_start: 0.9338 (mt) cc_final: 0.9101 (mt) REVERT: r 205 GLN cc_start: 0.8993 (pt0) cc_final: 0.8443 (pt0) REVERT: r 228 LEU cc_start: 0.9625 (mt) cc_final: 0.9405 (tt) REVERT: r 230 MET cc_start: 0.8984 (mmm) cc_final: 0.8199 (mmm) REVERT: r 248 GLU cc_start: 0.8764 (tp30) cc_final: 0.8448 (tt0) REVERT: r 254 CYS cc_start: 0.8825 (m) cc_final: 0.8426 (p) REVERT: s 15 LEU cc_start: 0.9746 (mt) cc_final: 0.9530 (mt) REVERT: s 17 GLU cc_start: 0.9481 (mm-30) cc_final: 0.9261 (mm-30) REVERT: s 27 ARG cc_start: 0.9450 (mtm110) cc_final: 0.9154 (ptp-110) REVERT: s 33 MET cc_start: 0.9289 (mmt) cc_final: 0.9076 (mmp) REVERT: s 53 ASN cc_start: 0.9160 (m-40) cc_final: 0.8361 (m110) REVERT: s 56 TYR cc_start: 0.8565 (m-80) cc_final: 0.8032 (m-10) REVERT: s 63 GLU cc_start: 0.9291 (mt-10) cc_final: 0.9012 (mp0) REVERT: u 4 TYR cc_start: 0.9239 (m-80) cc_final: 0.8927 (m-80) REVERT: u 7 HIS cc_start: 0.8789 (t70) cc_final: 0.8445 (t70) REVERT: u 31 PHE cc_start: 0.9070 (m-80) cc_final: 0.8380 (m-80) REVERT: u 34 SER cc_start: 0.9219 (p) cc_final: 0.9008 (m) REVERT: u 45 ASN cc_start: 0.9042 (t160) cc_final: 0.8501 (t0) REVERT: u 73 GLN cc_start: 0.8942 (mt0) cc_final: 0.8345 (mp10) REVERT: u 82 ASN cc_start: 0.8979 (t160) cc_final: 0.8605 (t0) REVERT: u 97 GLU cc_start: 0.9340 (tt0) cc_final: 0.9034 (tp30) REVERT: u 108 TYR cc_start: 0.9398 (t80) cc_final: 0.9153 (t80) REVERT: u 119 ASP cc_start: 0.8736 (t0) cc_final: 0.8300 (t0) REVERT: u 123 ASP cc_start: 0.8814 (m-30) cc_final: 0.7844 (m-30) REVERT: u 130 ASN cc_start: 0.9276 (m110) cc_final: 0.9002 (m-40) REVERT: v 56 ASP cc_start: 0.8510 (m-30) cc_final: 0.8178 (p0) REVERT: v 72 MET cc_start: 0.9021 (mtt) cc_final: 0.8805 (ppp) REVERT: v 84 CYS cc_start: 0.8803 (m) cc_final: 0.8391 (m) REVERT: v 89 LEU cc_start: 0.9481 (tp) cc_final: 0.9280 (tp) REVERT: v 90 MET cc_start: 0.8821 (mmt) cc_final: 0.8075 (mmm) REVERT: v 111 TYR cc_start: 0.9015 (t80) cc_final: 0.8749 (t80) REVERT: v 113 MET cc_start: 0.9165 (mtt) cc_final: 0.8913 (mpp) REVERT: v 117 MET cc_start: 0.9066 (mtm) cc_final: 0.8531 (mpp) REVERT: v 206 LEU cc_start: 0.9216 (mp) cc_final: 0.8777 (mp) REVERT: w 29 PHE cc_start: 0.8559 (m-80) cc_final: 0.8109 (m-80) REVERT: w 115 GLU cc_start: 0.9106 (mt-10) cc_final: 0.8712 (mt-10) REVERT: w 142 VAL cc_start: 0.9052 (t) cc_final: 0.8691 (p) REVERT: w 157 GLN cc_start: 0.7940 (pp30) cc_final: 0.7727 (pp30) REVERT: w 161 GLU cc_start: 0.7001 (mt-10) cc_final: 0.6682 (mt-10) REVERT: w 186 ARG cc_start: 0.9259 (mtt180) cc_final: 0.9047 (ttp-110) REVERT: w 195 GLN cc_start: 0.8845 (tp40) cc_final: 0.8458 (tp40) REVERT: w 196 ARG cc_start: 0.9510 (mpt-90) cc_final: 0.9211 (mtp85) REVERT: w 199 MET cc_start: 0.9538 (mmm) cc_final: 0.9207 (tpp) REVERT: x 18 LEU cc_start: 0.9339 (mt) cc_final: 0.9060 (pp) REVERT: x 79 PHE cc_start: 0.8475 (m-10) cc_final: 0.7209 (p90) REVERT: x 139 ILE cc_start: 0.9211 (mt) cc_final: 0.8885 (mm) REVERT: x 373 MET cc_start: 0.8817 (mmm) cc_final: 0.8470 (mmp) REVERT: x 374 MET cc_start: 0.9123 (ttp) cc_final: 0.8640 (ttp) REVERT: x 383 MET cc_start: 0.8934 (mpp) cc_final: 0.8587 (mtm) REVERT: x 398 MET cc_start: 0.9297 (mtt) cc_final: 0.8655 (mtt) REVERT: x 440 PHE cc_start: 0.9053 (m-80) cc_final: 0.8672 (m-80) REVERT: x 480 VAL cc_start: 0.9286 (OUTLIER) cc_final: 0.8661 (p) REVERT: x 481 ASP cc_start: 0.8563 (t70) cc_final: 0.8184 (p0) REVERT: x 493 ASP cc_start: 0.8801 (t70) cc_final: 0.8419 (t0) REVERT: y 23 TYR cc_start: 0.8573 (p90) cc_final: 0.8085 (p90) REVERT: y 24 CYS cc_start: 0.8866 (t) cc_final: 0.8619 (t) REVERT: y 62 MET cc_start: 0.9455 (mmm) cc_final: 0.8992 (mmm) REVERT: y 110 CYS cc_start: 0.8689 (p) cc_final: 0.8296 (p) REVERT: y 173 LEU cc_start: 0.9743 (tt) cc_final: 0.9431 (tp) REVERT: y 197 MET cc_start: 0.9222 (ppp) cc_final: 0.8785 (ppp) REVERT: 4 104 TRP cc_start: 0.9305 (t-100) cc_final: 0.8570 (t-100) REVERT: 4 125 PHE cc_start: 0.9156 (m-80) cc_final: 0.8956 (m-10) REVERT: 4 153 GLU cc_start: 0.8738 (tt0) cc_final: 0.8422 (tm-30) REVERT: 4 176 LEU cc_start: 0.9195 (tp) cc_final: 0.8992 (mt) REVERT: 4 228 ASP cc_start: 0.9539 (m-30) cc_final: 0.9308 (t70) REVERT: 4 319 ILE cc_start: 0.9050 (mm) cc_final: 0.8654 (pt) REVERT: 4 323 MET cc_start: 0.8984 (mmp) cc_final: 0.8774 (mmp) REVERT: 4 366 GLN cc_start: 0.8869 (tt0) cc_final: 0.8633 (tm-30) REVERT: 4 410 GLN cc_start: 0.9401 (pt0) cc_final: 0.9133 (pp30) REVERT: 4 423 MET cc_start: 0.9147 (tpp) cc_final: 0.8910 (tpt) REVERT: 4 437 ILE cc_start: 0.9601 (mt) cc_final: 0.9203 (pt) REVERT: 5 52 LEU cc_start: 0.9514 (tp) cc_final: 0.9135 (tt) REVERT: 5 104 VAL cc_start: 0.9403 (t) cc_final: 0.8924 (p) REVERT: KK 12 ARG cc_start: 0.8797 (mtt-85) cc_final: 0.8548 (ttm110) REVERT: KK 90 GLU cc_start: 0.7415 (tp30) cc_final: 0.7125 (tp30) REVERT: LL 88 ASP cc_start: 0.8772 (m-30) cc_final: 0.8325 (m-30) REVERT: LL 91 LYS cc_start: 0.9398 (tttt) cc_final: 0.9145 (mtmm) REVERT: LL 105 GLN cc_start: 0.8762 (pt0) cc_final: 0.8489 (pt0) REVERT: MM 345 LYS cc_start: 0.8426 (mttt) cc_final: 0.8222 (mmmm) REVERT: MM 444 PHE cc_start: 0.9113 (t80) cc_final: 0.8822 (t80) REVERT: MM 963 LEU cc_start: 0.9342 (tp) cc_final: 0.9136 (tp) outliers start: 44 outliers final: 12 residues processed: 2162 average time/residue: 1.5302 time to fit residues: 5757.7986 Evaluate side-chains 1361 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 1346 time to evaluate : 9.278 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain L residue 54 LEU Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain e residue 126 LEU Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain w residue 55 ARG Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain 4 residue 518 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 1172 optimal weight: 0.8980 chunk 1052 optimal weight: 0.8980 chunk 584 optimal weight: 4.9990 chunk 359 optimal weight: 4.9990 chunk 710 optimal weight: 10.0000 chunk 562 optimal weight: 3.9990 chunk 1088 optimal weight: 0.8980 chunk 421 optimal weight: 9.9990 chunk 661 optimal weight: 3.9990 chunk 810 optimal weight: 20.0000 chunk 1261 optimal weight: 6.9990 overall best weight: 2.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 HIS ** A 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 132 ASN A 139 HIS B 231 HIS B 243 HIS C 58 HIS C 110 ASN C 115 HIS C 116 ASN D 45 ASN ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 90 HIS D 264 GLN ** D 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 167 ASN ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 80 GLN G 28 HIS G 41 GLN G 137 ASN ** H 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 36 ASN I 73 HIS I 126 HIS J 47 GLN J 95 ASN ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 25 HIS L 37 ASN ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 34 ASN N 37 HIS ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 54 HIS P 55 GLN ** P 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 66 HIS R 121 HIS ** R 134 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 74 ASN S 154 HIS T 112 ASN T 149 GLN U 25 ASN U 49 ASN W 22 ASN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 232 ASN Y 120 GLN Z 36 HIS Z 78 ASN a 67 HIS b 70 ASN b 78 HIS b 107 GLN b 177 ASN ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 288 ASN b 346 ASN b 509 ASN b 579 ASN b 633 HIS d 57 GLN ** e 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 71 HIS h 59 ASN h 113 GLN i 92 ASN k 40 GLN l 11 GLN l 25 GLN l 43 ASN l 50 ASN m 91 HIS m 111 ASN ** m 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 227 HIS n 69 GLN n 164 ASN ** n 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 33 HIS u 17 HIS u 45 ASN u 76 ASN u 82 ASN ** u 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 64 ASN v 276 HIS v 280 GLN w 57 ASN ** w 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 180 ASN x 219 GLN x 325 HIS x 359 ASN x 369 ASN x 401 HIS x 407 HIS x 449 GLN ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 162 HIS y 235 ASN z 10 HIS z 12 ASN 4 78 GLN 4 273 HIS 4 348 HIS 4 405 ASN 4 428 ASN 4 551 GLN ** 5 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** KK 33 ASN LL 64 ASN MM 87 GLN MM 117 HIS MM 122 GLN MM 445 ASN MM 446 ASN MM 614 ASN MM 651 GLN MM 703 ASN MM 838 ASN MM1012 GLN Total number of N/Q/H flips: 105 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8766 moved from start: 0.2242 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 167427 Z= 0.206 Angle : 0.725 14.106 242315 Z= 0.372 Chirality : 0.040 0.410 29815 Planarity : 0.006 0.108 18330 Dihedral : 24.166 179.978 63595 Min Nonbonded Distance : 1.818 Molprobity Statistics. All-atom Clashscore : 15.95 Ramachandran Plot: Outliers : 0.23 % Allowed : 6.94 % Favored : 92.83 % Rotamer: Outliers : 2.43 % Allowed : 10.59 % Favored : 86.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % Twisted General : 0.28 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.49 (0.07), residues: 10649 helix: -1.21 (0.07), residues: 3982 sheet: -1.02 (0.14), residues: 1315 loop : -2.16 (0.08), residues: 5352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRPMM 531 HIS 0.009 0.001 HIS F 222 PHE 0.035 0.002 PHE X 84 TYR 0.028 0.002 TYR S 172 ARG 0.012 0.001 ARG N 188 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1972 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1748 time to evaluate : 9.464 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: A 51 ASP cc_start: 0.8595 (t70) cc_final: 0.8241 (t0) REVERT: A 60 LYS cc_start: 0.8978 (mtpt) cc_final: 0.8421 (mtpt) REVERT: A 144 ASN cc_start: 0.9465 (p0) cc_final: 0.9260 (p0) REVERT: A 194 ASN cc_start: 0.8807 (t0) cc_final: 0.8488 (t0) REVERT: A 204 MET cc_start: 0.9393 (mtm) cc_final: 0.9042 (mtm) REVERT: B 5 LYS cc_start: 0.9409 (ttmm) cc_final: 0.9170 (tttt) REVERT: B 81 THR cc_start: 0.9330 (OUTLIER) cc_final: 0.8995 (p) REVERT: B 165 GLN cc_start: 0.9225 (mt0) cc_final: 0.8948 (mt0) REVERT: B 182 GLN cc_start: 0.9085 (tt0) cc_final: 0.8516 (tm-30) REVERT: B 261 MET cc_start: 0.9047 (mmm) cc_final: 0.8588 (mmm) REVERT: B 277 SER cc_start: 0.9513 (m) cc_final: 0.8913 (p) REVERT: B 380 MET cc_start: 0.9056 (mmt) cc_final: 0.8383 (mmm) REVERT: C 94 CYS cc_start: 0.8348 (m) cc_final: 0.7938 (m) REVERT: C 99 MET cc_start: 0.9075 (ptt) cc_final: 0.8691 (ptp) REVERT: C 209 TYR cc_start: 0.9119 (p90) cc_final: 0.8808 (p90) REVERT: C 252 GLU cc_start: 0.9262 (tt0) cc_final: 0.9048 (tm-30) REVERT: D 62 CYS cc_start: 0.9481 (m) cc_final: 0.9009 (m) REVERT: D 143 LYS cc_start: 0.9335 (ptpt) cc_final: 0.8674 (mttt) REVERT: D 206 GLN cc_start: 0.9574 (tt0) cc_final: 0.9215 (tp-100) REVERT: E 97 ASN cc_start: 0.9420 (t0) cc_final: 0.8778 (t0) REVERT: E 149 ILE cc_start: 0.9495 (mt) cc_final: 0.9222 (mm) REVERT: F 104 GLN cc_start: 0.9527 (mt0) cc_final: 0.9227 (mt0) REVERT: F 105 LEU cc_start: 0.9580 (mt) cc_final: 0.9204 (tp) REVERT: F 116 PHE cc_start: 0.8989 (m-80) cc_final: 0.8490 (m-80) REVERT: F 127 LEU cc_start: 0.9797 (mt) cc_final: 0.9451 (mp) REVERT: F 136 TYR cc_start: 0.9432 (p90) cc_final: 0.9056 (p90) REVERT: F 243 MET cc_start: 0.8831 (mtp) cc_final: 0.8452 (mtp) REVERT: G 62 LYS cc_start: 0.9462 (ttpt) cc_final: 0.9079 (ptmm) REVERT: G 64 ILE cc_start: 0.9577 (mm) cc_final: 0.9274 (tt) REVERT: G 78 PHE cc_start: 0.9219 (m-10) cc_final: 0.9015 (m-10) REVERT: G 79 GLN cc_start: 0.9462 (pt0) cc_final: 0.8942 (pp30) REVERT: G 122 LYS cc_start: 0.8427 (pptt) cc_final: 0.7614 (pptt) REVERT: G 126 SER cc_start: 0.9145 (m) cc_final: 0.8839 (p) REVERT: G 192 GLN cc_start: 0.8971 (mm-40) cc_final: 0.8339 (mp10) REVERT: G 206 GLU cc_start: 0.9369 (pm20) cc_final: 0.8464 (pm20) REVERT: G 216 SER cc_start: 0.9625 (t) cc_final: 0.9230 (p) REVERT: G 218 ILE cc_start: 0.9698 (mm) cc_final: 0.9342 (tp) REVERT: G 224 ASP cc_start: 0.9168 (m-30) cc_final: 0.8337 (p0) REVERT: H 8 GLN cc_start: 0.9005 (mm-40) cc_final: 0.8484 (mm-40) REVERT: H 19 SER cc_start: 0.9176 (m) cc_final: 0.8965 (t) REVERT: H 34 LEU cc_start: 0.9460 (tp) cc_final: 0.9132 (tp) REVERT: H 42 ASP cc_start: 0.8925 (t0) cc_final: 0.8608 (t0) REVERT: H 76 ASP cc_start: 0.9050 (m-30) cc_final: 0.8829 (m-30) REVERT: H 90 MET cc_start: 0.8976 (mtp) cc_final: 0.8603 (mtp) REVERT: H 143 GLU cc_start: 0.9183 (tt0) cc_final: 0.8775 (tm-30) REVERT: H 144 ILE cc_start: 0.9691 (tt) cc_final: 0.9016 (mp) REVERT: H 153 ASP cc_start: 0.9042 (m-30) cc_final: 0.8432 (p0) REVERT: I 3 ARG cc_start: 0.8992 (mmm160) cc_final: 0.8262 (mmm160) REVERT: I 7 LYS cc_start: 0.8955 (pttp) cc_final: 0.8345 (ptpt) REVERT: I 85 TYR cc_start: 0.8619 (t80) cc_final: 0.8153 (t80) REVERT: I 86 THR cc_start: 0.8658 (p) cc_final: 0.8360 (m) REVERT: I 97 ASN cc_start: 0.8362 (m-40) cc_final: 0.8103 (m-40) REVERT: I 103 ASN cc_start: 0.8820 (m-40) cc_final: 0.8247 (t0) REVERT: I 107 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8354 (mm-30) REVERT: I 112 VAL cc_start: 0.8441 (t) cc_final: 0.8230 (p) REVERT: I 125 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8626 (pp20) REVERT: J 65 ILE cc_start: 0.8885 (tt) cc_final: 0.8373 (pt) REVERT: J 88 GLU cc_start: 0.9436 (mt-10) cc_final: 0.9026 (tm-30) REVERT: J 89 TYR cc_start: 0.8440 (m-10) cc_final: 0.8216 (m-10) REVERT: J 157 GLU cc_start: 0.9651 (tt0) cc_final: 0.9340 (tm-30) REVERT: J 163 PHE cc_start: 0.9145 (t80) cc_final: 0.8936 (t80) REVERT: L 114 GLN cc_start: 0.9457 (mm-40) cc_final: 0.9050 (mm-40) REVERT: L 160 GLN cc_start: 0.9192 (mm-40) cc_final: 0.8467 (mm-40) REVERT: M 37 GLU cc_start: 0.8436 (tp30) cc_final: 0.8105 (mm-30) REVERT: M 56 GLN cc_start: 0.9329 (pt0) cc_final: 0.8943 (pp30) REVERT: M 93 LYS cc_start: 0.9699 (OUTLIER) cc_final: 0.9427 (mtmm) REVERT: M 116 GLU cc_start: 0.9421 (mt-10) cc_final: 0.8915 (mt-10) REVERT: N 9 GLU cc_start: 0.9113 (tp30) cc_final: 0.8886 (mm-30) REVERT: N 15 GLN cc_start: 0.8249 (tp-100) cc_final: 0.7941 (tp-100) REVERT: N 23 GLN cc_start: 0.8846 (tm-30) cc_final: 0.8625 (pp30) REVERT: N 32 GLN cc_start: 0.9341 (mm-40) cc_final: 0.8877 (mm-40) REVERT: N 46 ASP cc_start: 0.8911 (p0) cc_final: 0.7811 (m-30) REVERT: N 57 GLN cc_start: 0.8557 (mt0) cc_final: 0.8218 (mt0) REVERT: N 95 GLN cc_start: 0.9177 (mm-40) cc_final: 0.8831 (mp10) REVERT: N 101 THR cc_start: 0.9590 (m) cc_final: 0.9227 (p) REVERT: N 118 SER cc_start: 0.9348 (p) cc_final: 0.8819 (p) REVERT: N 136 ASP cc_start: 0.9568 (t0) cc_final: 0.9094 (t0) REVERT: N 171 SER cc_start: 0.9619 (t) cc_final: 0.9315 (p) REVERT: O 48 PHE cc_start: 0.8022 (t80) cc_final: 0.7632 (t80) REVERT: P 97 ASN cc_start: 0.9216 (t160) cc_final: 0.8879 (t0) REVERT: Q 44 PHE cc_start: 0.9508 (t80) cc_final: 0.9267 (t80) REVERT: Q 72 LYS cc_start: 0.9620 (mmtt) cc_final: 0.9396 (mmmm) REVERT: Q 120 GLU cc_start: 0.8478 (mm-30) cc_final: 0.8274 (mm-30) REVERT: R 5 ARG cc_start: 0.9190 (mtm180) cc_final: 0.8612 (mtm-85) REVERT: R 27 ASN cc_start: 0.9575 (OUTLIER) cc_final: 0.8786 (p0) REVERT: R 28 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8746 (mm-30) REVERT: R 31 GLU cc_start: 0.9128 (mt-10) cc_final: 0.8890 (mp0) REVERT: R 68 GLN cc_start: 0.9179 (tp40) cc_final: 0.8737 (tp-100) REVERT: R 99 LEU cc_start: 0.9688 (OUTLIER) cc_final: 0.9404 (tt) REVERT: R 126 GLU cc_start: 0.9304 (mt-10) cc_final: 0.8887 (mt-10) REVERT: R 144 GLN cc_start: 0.9571 (mm-40) cc_final: 0.9299 (tm-30) REVERT: R 152 GLU cc_start: 0.9102 (tp30) cc_final: 0.8646 (pp20) REVERT: S 8 GLN cc_start: 0.9093 (tt0) cc_final: 0.8815 (tt0) REVERT: S 90 MET cc_start: 0.9104 (ttm) cc_final: 0.8820 (tpp) REVERT: S 96 ASP cc_start: 0.9273 (t0) cc_final: 0.8903 (t0) REVERT: S 144 LEU cc_start: 0.9641 (mt) cc_final: 0.9402 (mt) REVERT: S 149 LYS cc_start: 0.9411 (mttt) cc_final: 0.9185 (mtmm) REVERT: T 42 ILE cc_start: 0.8596 (mt) cc_final: 0.8282 (tt) REVERT: T 58 GLN cc_start: 0.7381 (tp40) cc_final: 0.6683 (tp40) REVERT: T 69 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8603 (ptmt) REVERT: T 103 GLN cc_start: 0.9199 (tt0) cc_final: 0.8841 (mm-40) REVERT: T 127 GLN cc_start: 0.8571 (tm-30) cc_final: 0.8233 (tm-30) REVERT: T 137 GLU cc_start: 0.8473 (pm20) cc_final: 0.8010 (pm20) REVERT: U 59 ASP cc_start: 0.9096 (t0) cc_final: 0.8850 (m-30) REVERT: V 23 MET cc_start: 0.9336 (ptt) cc_final: 0.8921 (ptt) REVERT: V 57 MET cc_start: 0.8523 (tpp) cc_final: 0.8140 (tpp) REVERT: V 59 MET cc_start: 0.9318 (mmm) cc_final: 0.9085 (mmm) REVERT: V 77 ILE cc_start: 0.9279 (mt) cc_final: 0.8952 (mm) REVERT: V 97 ASP cc_start: 0.8721 (p0) cc_final: 0.8504 (p0) REVERT: V 131 SER cc_start: 0.9688 (m) cc_final: 0.9336 (p) REVERT: W 1 MET cc_start: 0.6995 (mtp) cc_final: 0.6399 (ttm) REVERT: W 135 PHE cc_start: 0.7551 (t80) cc_final: 0.7191 (t80) REVERT: W 165 MET cc_start: 0.9343 (mtp) cc_final: 0.8894 (mtm) REVERT: X 28 THR cc_start: 0.9483 (p) cc_final: 0.9144 (t) REVERT: X 49 LYS cc_start: 0.9216 (ptmt) cc_final: 0.8966 (pttt) REVERT: X 65 GLN cc_start: 0.9293 (mt0) cc_final: 0.8823 (mt0) REVERT: X 84 PHE cc_start: 0.9426 (m-80) cc_final: 0.8751 (m-80) REVERT: X 87 SER cc_start: 0.9506 (t) cc_final: 0.8868 (p) REVERT: X 117 ASN cc_start: 0.8399 (p0) cc_final: 0.8131 (p0) REVERT: Z 47 GLU cc_start: 0.8658 (tt0) cc_final: 0.8424 (tt0) REVERT: Z 106 GLN cc_start: 0.8808 (tp40) cc_final: 0.8315 (tp-100) REVERT: Z 134 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8834 (tm) REVERT: Z 136 PHE cc_start: 0.9414 (p90) cc_final: 0.9165 (p90) REVERT: a 90 TYR cc_start: 0.9308 (m-80) cc_final: 0.8838 (m-80) REVERT: a 103 ASP cc_start: 0.9436 (t0) cc_final: 0.9236 (t0) REVERT: b 55 GLU cc_start: 0.8558 (OUTLIER) cc_final: 0.8242 (pm20) REVERT: b 171 LEU cc_start: 0.9742 (mm) cc_final: 0.9524 (mp) REVERT: b 232 MET cc_start: 0.8872 (mmm) cc_final: 0.8597 (mmm) REVERT: b 329 MET cc_start: 0.9171 (tpp) cc_final: 0.8959 (tpt) REVERT: b 439 LYS cc_start: 0.8264 (mtmp) cc_final: 0.7897 (mtmm) REVERT: b 487 ASP cc_start: 0.9165 (t70) cc_final: 0.8821 (m-30) REVERT: b 509 ASN cc_start: 0.8995 (OUTLIER) cc_final: 0.8584 (p0) REVERT: b 513 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.8883 (tt) REVERT: b 519 MET cc_start: 0.8352 (mmm) cc_final: 0.7717 (tpp) REVERT: b 524 LEU cc_start: 0.9361 (mt) cc_final: 0.8939 (pp) REVERT: b 531 MET cc_start: 0.8490 (ppp) cc_final: 0.8273 (ppp) REVERT: b 535 MET cc_start: 0.9469 (mmm) cc_final: 0.9198 (mmm) REVERT: b 585 GLN cc_start: 0.8354 (tt0) cc_final: 0.7923 (tt0) REVERT: b 598 MET cc_start: 0.9305 (tpp) cc_final: 0.8919 (mmm) REVERT: b 626 ASN cc_start: 0.8835 (m110) cc_final: 0.8567 (t0) REVERT: c 16 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.8895 (tt) REVERT: c 99 ASP cc_start: 0.9258 (p0) cc_final: 0.8887 (p0) REVERT: d 35 GLU cc_start: 0.9231 (mm-30) cc_final: 0.8696 (mm-30) REVERT: d 44 MET cc_start: 0.9347 (mmt) cc_final: 0.9121 (mmm) REVERT: d 47 ASP cc_start: 0.8955 (m-30) cc_final: 0.8665 (t70) REVERT: d 48 ASP cc_start: 0.8397 (t0) cc_final: 0.8170 (t0) REVERT: d 54 GLU cc_start: 0.9263 (pm20) cc_final: 0.9025 (pm20) REVERT: d 81 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8747 (pp20) REVERT: d 91 SER cc_start: 0.9420 (m) cc_final: 0.9102 (p) REVERT: d 92 TYR cc_start: 0.9413 (t80) cc_final: 0.9074 (t80) REVERT: e 4 LEU cc_start: 0.9284 (tp) cc_final: 0.8882 (mt) REVERT: e 28 VAL cc_start: 0.9824 (t) cc_final: 0.9460 (p) REVERT: e 35 GLN cc_start: 0.9439 (mm110) cc_final: 0.9213 (tp40) REVERT: e 40 SER cc_start: 0.9133 (t) cc_final: 0.8764 (t) REVERT: e 66 LEU cc_start: 0.9342 (mt) cc_final: 0.8988 (mt) REVERT: e 108 ILE cc_start: 0.9403 (tp) cc_final: 0.8942 (tp) REVERT: e 115 LEU cc_start: 0.9635 (OUTLIER) cc_final: 0.9416 (mm) REVERT: f 12 LYS cc_start: 0.9345 (mmmm) cc_final: 0.9081 (mmmt) REVERT: f 14 LEU cc_start: 0.9567 (mm) cc_final: 0.9259 (mm) REVERT: f 31 LYS cc_start: 0.9260 (tptp) cc_final: 0.9037 (tptp) REVERT: f 42 GLN cc_start: 0.9376 (mm110) cc_final: 0.9008 (mm110) REVERT: f 63 LYS cc_start: 0.8283 (mttm) cc_final: 0.7997 (mtmt) REVERT: f 70 LYS cc_start: 0.9193 (ptpp) cc_final: 0.8733 (ptmm) REVERT: g 3 GLN cc_start: 0.8484 (tt0) cc_final: 0.7933 (tt0) REVERT: g 21 LYS cc_start: 0.9051 (ttmt) cc_final: 0.8830 (ttpp) REVERT: g 23 VAL cc_start: 0.9689 (t) cc_final: 0.9143 (m) REVERT: g 30 LEU cc_start: 0.9465 (mt) cc_final: 0.9054 (mp) REVERT: g 87 GLU cc_start: 0.9365 (mt-10) cc_final: 0.8952 (mm-30) REVERT: g 96 GLU cc_start: 0.9246 (tm-30) cc_final: 0.8965 (pp20) REVERT: g 97 GLU cc_start: 0.9454 (tp30) cc_final: 0.8863 (tp30) REVERT: h 26 LYS cc_start: 0.9540 (mttt) cc_final: 0.8773 (mmmm) REVERT: h 41 LEU cc_start: 0.8755 (tp) cc_final: 0.8278 (mt) REVERT: h 60 GLU cc_start: 0.9320 (tt0) cc_final: 0.9064 (tm-30) REVERT: h 96 GLU cc_start: 0.8671 (mt-10) cc_final: 0.8404 (mt-10) REVERT: h 108 GLN cc_start: 0.9288 (mt0) cc_final: 0.8951 (mt0) REVERT: i 72 VAL cc_start: 0.9687 (t) cc_final: 0.9475 (p) REVERT: i 88 GLU cc_start: 0.8516 (tm-30) cc_final: 0.8193 (tm-30) REVERT: i 92 ASN cc_start: 0.8744 (m110) cc_final: 0.7869 (m-40) REVERT: j 13 ASN cc_start: 0.8672 (m-40) cc_final: 0.8460 (m-40) REVERT: j 26 SER cc_start: 0.9665 (m) cc_final: 0.9059 (t) REVERT: j 36 SER cc_start: 0.9612 (t) cc_final: 0.9325 (p) REVERT: j 47 TYR cc_start: 0.8759 (m-10) cc_final: 0.8542 (m-10) REVERT: k 5 ILE cc_start: 0.9617 (mt) cc_final: 0.8994 (mp) REVERT: k 10 GLN cc_start: 0.9575 (tt0) cc_final: 0.9259 (pt0) REVERT: k 13 GLU cc_start: 0.8730 (mm-30) cc_final: 0.8530 (mm-30) REVERT: k 31 LEU cc_start: 0.7883 (mp) cc_final: 0.7597 (mt) REVERT: k 68 SER cc_start: 0.9125 (m) cc_final: 0.8849 (p) REVERT: k 76 ASN cc_start: 0.9207 (t0) cc_final: 0.8762 (t0) REVERT: l 12 LYS cc_start: 0.9622 (mtpp) cc_final: 0.9170 (mtpp) REVERT: l 15 LYS cc_start: 0.9242 (ttmm) cc_final: 0.8861 (ttmt) REVERT: l 18 LYS cc_start: 0.8910 (mmtt) cc_final: 0.8658 (mmtp) REVERT: l 19 GLN cc_start: 0.9357 (mt0) cc_final: 0.8629 (mm-40) REVERT: l 48 LYS cc_start: 0.8958 (mmtm) cc_final: 0.8623 (mmtt) REVERT: m 63 ASP cc_start: 0.9009 (t0) cc_final: 0.8773 (t0) REVERT: m 246 MET cc_start: 0.9258 (mmm) cc_final: 0.8917 (mmm) REVERT: m 301 GLN cc_start: 0.8743 (tt0) cc_final: 0.8478 (pt0) REVERT: m 308 GLN cc_start: 0.9424 (tm-30) cc_final: 0.8810 (pt0) REVERT: m 317 SER cc_start: 0.9435 (m) cc_final: 0.8789 (p) REVERT: m 342 GLN cc_start: 0.8834 (mm-40) cc_final: 0.8307 (mp10) REVERT: m 443 GLU cc_start: 0.9115 (mm-30) cc_final: 0.8467 (mp0) REVERT: n 64 TYR cc_start: 0.9017 (OUTLIER) cc_final: 0.8457 (m-10) REVERT: n 82 GLU cc_start: 0.9058 (mt-10) cc_final: 0.8818 (pt0) REVERT: n 103 LYS cc_start: 0.4232 (mttt) cc_final: 0.3478 (mmtt) REVERT: n 131 ASP cc_start: 0.8779 (m-30) cc_final: 0.8431 (p0) REVERT: n 132 ILE cc_start: 0.9791 (tt) cc_final: 0.9588 (mt) REVERT: n 225 TYR cc_start: 0.9414 (m-10) cc_final: 0.8489 (m-10) REVERT: n 404 MET cc_start: 0.7146 (mpt) cc_final: 0.6184 (mmt) REVERT: n 438 LYS cc_start: 0.9230 (mtmt) cc_final: 0.8731 (ptmt) REVERT: p 29 LEU cc_start: 0.9641 (mm) cc_final: 0.9380 (tp) REVERT: p 32 GLN cc_start: 0.9297 (mt0) cc_final: 0.8989 (mt0) REVERT: p 48 LYS cc_start: 0.9491 (tppp) cc_final: 0.8955 (tppt) REVERT: p 84 ARG cc_start: 0.9562 (tmm-80) cc_final: 0.9311 (ttp80) REVERT: r 61 MET cc_start: 0.9398 (mmm) cc_final: 0.9183 (tpp) REVERT: r 96 GLN cc_start: 0.7715 (mt0) cc_final: 0.7362 (pp30) REVERT: r 131 GLU cc_start: 0.9095 (pp20) cc_final: 0.8893 (pt0) REVERT: r 138 LYS cc_start: 0.9308 (mtmt) cc_final: 0.8997 (mtmm) REVERT: r 168 MET cc_start: 0.9009 (mmt) cc_final: 0.8771 (mmm) REVERT: r 169 GLU cc_start: 0.8932 (pt0) cc_final: 0.8390 (tt0) REVERT: r 171 ILE cc_start: 0.8948 (tt) cc_final: 0.8520 (mp) REVERT: r 183 ASN cc_start: 0.8723 (m-40) cc_final: 0.8506 (m-40) REVERT: r 209 TYR cc_start: 0.9594 (m-80) cc_final: 0.9300 (m-80) REVERT: r 230 MET cc_start: 0.8945 (mmm) cc_final: 0.8125 (mmm) REVERT: r 248 GLU cc_start: 0.8744 (tp30) cc_final: 0.8175 (tm-30) REVERT: r 254 CYS cc_start: 0.8718 (m) cc_final: 0.8448 (t) REVERT: s 2 ARG cc_start: 0.7713 (tmm-80) cc_final: 0.7382 (tmm-80) REVERT: s 8 SER cc_start: 0.9550 (p) cc_final: 0.9153 (t) REVERT: s 16 LYS cc_start: 0.8915 (mttt) cc_final: 0.8386 (mmmm) REVERT: s 27 ARG cc_start: 0.9436 (mtm110) cc_final: 0.9162 (ptp-110) REVERT: s 33 MET cc_start: 0.9299 (mmt) cc_final: 0.9035 (mmp) REVERT: s 53 ASN cc_start: 0.8919 (m-40) cc_final: 0.8629 (m110) REVERT: s 56 TYR cc_start: 0.8468 (m-80) cc_final: 0.8095 (m-10) REVERT: s 63 GLU cc_start: 0.9180 (mt-10) cc_final: 0.8861 (mt-10) REVERT: u 4 TYR cc_start: 0.9342 (m-80) cc_final: 0.8733 (m-10) REVERT: u 7 HIS cc_start: 0.9066 (t70) cc_final: 0.8542 (t70) REVERT: u 34 SER cc_start: 0.8944 (p) cc_final: 0.8699 (m) REVERT: u 45 ASN cc_start: 0.9183 (t0) cc_final: 0.8662 (t0) REVERT: u 73 GLN cc_start: 0.8915 (mt0) cc_final: 0.8290 (mp10) REVERT: u 82 ASN cc_start: 0.8827 (t0) cc_final: 0.8319 (t0) REVERT: u 97 GLU cc_start: 0.9519 (tt0) cc_final: 0.9298 (tm-30) REVERT: u 123 ASP cc_start: 0.8735 (m-30) cc_final: 0.8033 (m-30) REVERT: v 46 MET cc_start: 0.9517 (ttp) cc_final: 0.9135 (tmm) REVERT: v 84 CYS cc_start: 0.8778 (m) cc_final: 0.8554 (m) REVERT: v 90 MET cc_start: 0.8669 (mmt) cc_final: 0.7998 (mmp) REVERT: v 100 MET cc_start: 0.9495 (mtt) cc_final: 0.9227 (mmm) REVERT: v 117 MET cc_start: 0.8871 (mtm) cc_final: 0.8454 (mpp) REVERT: v 206 LEU cc_start: 0.9139 (mp) cc_final: 0.8781 (mp) REVERT: v 268 MET cc_start: 0.8123 (OUTLIER) cc_final: 0.7696 (mpp) REVERT: w 29 PHE cc_start: 0.8319 (m-80) cc_final: 0.7925 (m-80) REVERT: w 76 SER cc_start: 0.6589 (t) cc_final: 0.6366 (t) REVERT: w 111 MET cc_start: 0.8769 (mmm) cc_final: 0.8484 (mmm) REVERT: w 115 GLU cc_start: 0.9031 (mt-10) cc_final: 0.8557 (mt-10) REVERT: w 183 GLU cc_start: 0.9343 (pp20) cc_final: 0.9090 (pp20) REVERT: w 192 GLU cc_start: 0.9288 (tp30) cc_final: 0.8995 (tp30) REVERT: w 195 GLN cc_start: 0.8805 (tp40) cc_final: 0.8576 (tp40) REVERT: w 199 MET cc_start: 0.9622 (mmm) cc_final: 0.9259 (tpp) REVERT: x 18 LEU cc_start: 0.9253 (mt) cc_final: 0.9003 (pp) REVERT: x 79 PHE cc_start: 0.8575 (m-10) cc_final: 0.6990 (p90) REVERT: x 139 ILE cc_start: 0.9285 (mt) cc_final: 0.9014 (mp) REVERT: x 159 MET cc_start: 0.8415 (tmm) cc_final: 0.8063 (ppp) REVERT: x 374 MET cc_start: 0.9110 (ttp) cc_final: 0.8516 (ttp) REVERT: x 398 MET cc_start: 0.9201 (mtt) cc_final: 0.8538 (mtt) REVERT: x 440 PHE cc_start: 0.9302 (m-80) cc_final: 0.8327 (m-80) REVERT: x 480 VAL cc_start: 0.9130 (OUTLIER) cc_final: 0.8835 (p) REVERT: x 481 ASP cc_start: 0.8622 (t70) cc_final: 0.8350 (p0) REVERT: x 493 ASP cc_start: 0.8679 (t70) cc_final: 0.8272 (t0) REVERT: x 509 MET cc_start: 0.9352 (mmp) cc_final: 0.8959 (tpp) REVERT: y 1 MET cc_start: 0.6828 (mmt) cc_final: 0.6501 (mpp) REVERT: y 7 PHE cc_start: 0.9444 (t80) cc_final: 0.9214 (t80) REVERT: y 18 LYS cc_start: 0.8898 (tppt) cc_final: 0.8441 (tppt) REVERT: y 23 TYR cc_start: 0.8727 (p90) cc_final: 0.7960 (p90) REVERT: z 29 ARG cc_start: 0.8937 (ttm-80) cc_final: 0.8562 (ttm170) REVERT: z 47 GLU cc_start: 0.9392 (mm-30) cc_final: 0.9171 (mm-30) REVERT: 4 66 LEU cc_start: 0.9522 (mt) cc_final: 0.9207 (mm) REVERT: 4 104 TRP cc_start: 0.9248 (t-100) cc_final: 0.8457 (t-100) REVERT: 4 228 ASP cc_start: 0.9361 (m-30) cc_final: 0.8455 (t0) REVERT: 4 319 ILE cc_start: 0.9070 (mm) cc_final: 0.8600 (pt) REVERT: 4 410 GLN cc_start: 0.9303 (pt0) cc_final: 0.9032 (pp30) REVERT: 4 414 LYS cc_start: 0.9684 (OUTLIER) cc_final: 0.9479 (ttpp) REVERT: 4 419 PHE cc_start: 0.8858 (m-10) cc_final: 0.8621 (m-10) REVERT: 4 434 GLU cc_start: 0.8384 (pp20) cc_final: 0.7592 (pp20) REVERT: 4 504 CYS cc_start: 0.6920 (t) cc_final: 0.3481 (t) REVERT: 4 551 GLN cc_start: 0.9321 (OUTLIER) cc_final: 0.9090 (mp10) REVERT: 4 567 LEU cc_start: 0.6273 (tp) cc_final: 0.5990 (tp) REVERT: 5 66 ASP cc_start: 0.9405 (t0) cc_final: 0.9116 (p0) REVERT: LL 14 PHE cc_start: 0.8660 (t80) cc_final: 0.8221 (t80) REVERT: LL 36 GLN cc_start: 0.7996 (tp40) cc_final: 0.7738 (mm110) REVERT: LL 52 ARG cc_start: 0.8467 (ptm160) cc_final: 0.7937 (ttp-110) REVERT: LL 88 ASP cc_start: 0.8593 (m-30) cc_final: 0.8338 (m-30) REVERT: LL 105 GLN cc_start: 0.8943 (pt0) cc_final: 0.8668 (pm20) REVERT: MM 237 MET cc_start: 0.6489 (OUTLIER) cc_final: 0.6053 (ppp) REVERT: MM 444 PHE cc_start: 0.9147 (t80) cc_final: 0.8939 (t80) REVERT: MM 457 GLU cc_start: 0.8922 (tm-30) cc_final: 0.8212 (mp0) REVERT: MM 562 LYS cc_start: 0.4086 (mmtt) cc_final: 0.3877 (mmtt) REVERT: MM 595 ARG cc_start: 0.7933 (ttp-170) cc_final: 0.7584 (tmm-80) REVERT: MM 919 LEU cc_start: 0.7775 (OUTLIER) cc_final: 0.7551 (mm) REVERT: MM 1054 MET cc_start: 0.9026 (tpt) cc_final: 0.8684 (tpp) outliers start: 224 outliers final: 101 residues processed: 1895 average time/residue: 1.3133 time to fit residues: 4384.6633 Evaluate side-chains 1504 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1385 time to evaluate : 9.238 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 GLN Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain D residue 45 ASN Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 68 ASP Chi-restraints excluded: chain F residue 113 SER Chi-restraints excluded: chain H residue 160 ASP Chi-restraints excluded: chain I residue 5 SER Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 54 LEU Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 12 TRP Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 93 LYS Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 13 SER Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 99 LEU Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 129 ILE Chi-restraints excluded: chain T residue 69 LYS Chi-restraints excluded: chain T residue 98 HIS Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 105 LEU Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 492 LYS Chi-restraints excluded: chain b residue 509 ASN Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 533 GLU Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain g residue 85 VAL Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain h residue 19 SER Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 67 GLN Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain m residue 223 ASP Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 367 CYS Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 155 ILE Chi-restraints excluded: chain n residue 248 LEU Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain p residue 58 SER Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 237 VAL Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 55 ARG Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 479 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain 4 residue 414 LYS Chi-restraints excluded: chain 4 residue 432 CYS Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 551 GLN Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain KK residue 83 ASN Chi-restraints excluded: chain KK residue 87 ASN Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain MM residue 102 SER Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 846 LEU Chi-restraints excluded: chain MM residue 919 LEU Chi-restraints excluded: chain MM residue 992 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 701 optimal weight: 7.9990 chunk 391 optimal weight: 8.9990 chunk 1049 optimal weight: 10.0000 chunk 858 optimal weight: 8.9990 chunk 347 optimal weight: 5.9990 chunk 1263 optimal weight: 3.9990 chunk 1365 optimal weight: 0.0010 chunk 1125 optimal weight: 9.9990 chunk 1253 optimal weight: 0.7980 chunk 430 optimal weight: 5.9990 chunk 1013 optimal weight: 10.0000 overall best weight: 3.3592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 79 ASN A 194 ASN B 211 GLN ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 GLN J 68 HIS ** J 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 194 GLN ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 45 ASN T 134 GLN U 101 ASN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 128 ASN Z 29 HIS b 217 GLN b 351 GLN d 21 HIS ** e 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 52 GLN f 17 GLN f 77 ASN ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 40 GLN l 50 ASN m 165 ASN ** m 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 192 ASN ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 410 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 17 HIS ** u 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 29 GLN ** w 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 271 GLN ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 86 ASN ** y 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 235 ASN z 31 GLN ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** KK 15 ASN LL 36 GLN LL 95 ASN MM 137 HIS MM 642 ASN MM 860 HIS Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8777 moved from start: 0.2721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.112 167427 Z= 0.237 Angle : 0.670 13.607 242315 Z= 0.345 Chirality : 0.039 0.372 29815 Planarity : 0.005 0.109 18330 Dihedral : 23.931 179.987 63593 Min Nonbonded Distance : 1.826 Molprobity Statistics. All-atom Clashscore : 16.61 Ramachandran Plot: Outliers : 0.17 % Allowed : 7.68 % Favored : 92.15 % Rotamer: Outliers : 3.11 % Allowed : 13.16 % Favored : 83.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % Twisted General : 0.20 % 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: -1.75 (0.08), residues: 10649 helix: -0.30 (0.08), residues: 4007 sheet: -0.78 (0.14), residues: 1329 loop : -1.96 (0.08), residues: 5313 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRPMM 531 HIS 0.010 0.001 HIS e 21 PHE 0.028 0.002 PHE k 11 TYR 0.029 0.002 TYR U 33 ARG 0.016 0.001 ARG b 510 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1746 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 1459 time to evaluate : 9.308 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: A 51 ASP cc_start: 0.8518 (t70) cc_final: 0.8305 (t0) REVERT: A 74 GLU cc_start: 0.8778 (tp30) cc_final: 0.8253 (mt-10) REVERT: A 76 PHE cc_start: 0.8974 (m-10) cc_final: 0.8693 (m-10) REVERT: A 194 ASN cc_start: 0.8797 (t0) cc_final: 0.8531 (t0) REVERT: B 25 ILE cc_start: 0.9389 (OUTLIER) cc_final: 0.8760 (mm) REVERT: B 137 TYR cc_start: 0.8616 (t80) cc_final: 0.8139 (t80) REVERT: B 182 GLN cc_start: 0.9057 (tt0) cc_final: 0.8217 (tm-30) REVERT: B 214 MET cc_start: 0.8935 (tpp) cc_final: 0.8591 (tpp) REVERT: B 261 MET cc_start: 0.9037 (mmm) cc_final: 0.8492 (mmm) REVERT: B 276 THR cc_start: 0.9342 (m) cc_final: 0.8952 (p) REVERT: B 277 SER cc_start: 0.9592 (m) cc_final: 0.9047 (p) REVERT: B 323 MET cc_start: 0.8590 (ttp) cc_final: 0.8343 (tmm) REVERT: B 380 MET cc_start: 0.9152 (mmt) cc_final: 0.8518 (mmm) REVERT: C 90 PHE cc_start: 0.8663 (m-80) cc_final: 0.8337 (m-10) REVERT: C 94 CYS cc_start: 0.8563 (m) cc_final: 0.8180 (m) REVERT: C 108 LYS cc_start: 0.9181 (OUTLIER) cc_final: 0.8680 (ptpp) REVERT: C 209 TYR cc_start: 0.9186 (p90) cc_final: 0.8716 (p90) REVERT: C 252 GLU cc_start: 0.9269 (tt0) cc_final: 0.8983 (tm-30) REVERT: D 62 CYS cc_start: 0.9480 (m) cc_final: 0.9103 (m) REVERT: D 143 LYS cc_start: 0.9356 (ptpt) cc_final: 0.8749 (mttt) REVERT: D 206 GLN cc_start: 0.9559 (tt0) cc_final: 0.9184 (tp-100) REVERT: E 97 ASN cc_start: 0.9044 (t0) cc_final: 0.8571 (t0) REVERT: E 136 GLU cc_start: 0.9239 (tp30) cc_final: 0.8973 (tp30) REVERT: E 149 ILE cc_start: 0.9569 (mt) cc_final: 0.9318 (mm) REVERT: F 104 GLN cc_start: 0.9518 (mt0) cc_final: 0.9226 (mt0) REVERT: F 116 PHE cc_start: 0.8994 (m-80) cc_final: 0.8449 (m-80) REVERT: F 243 MET cc_start: 0.8856 (mtp) cc_final: 0.8495 (mtp) REVERT: G 62 LYS cc_start: 0.9631 (ttpt) cc_final: 0.9217 (ttpp) REVERT: G 64 ILE cc_start: 0.9578 (mm) cc_final: 0.9297 (tt) REVERT: G 84 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.7952 (tpt170) REVERT: G 112 GLU cc_start: 0.9439 (OUTLIER) cc_final: 0.9042 (tp30) REVERT: G 123 GLN cc_start: 0.8722 (pm20) cc_final: 0.8499 (pp30) REVERT: G 126 SER cc_start: 0.9245 (m) cc_final: 0.8874 (p) REVERT: G 192 GLN cc_start: 0.8993 (mm-40) cc_final: 0.8529 (mp10) REVERT: G 224 ASP cc_start: 0.9153 (m-30) cc_final: 0.8408 (p0) REVERT: G 246 MET cc_start: 0.9637 (ttp) cc_final: 0.9367 (ttp) REVERT: H 7 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.7168 (tm-30) REVERT: H 8 GLN cc_start: 0.8995 (mm-40) cc_final: 0.8144 (mm-40) REVERT: H 34 LEU cc_start: 0.9520 (tp) cc_final: 0.9277 (tp) REVERT: H 42 ASP cc_start: 0.9003 (t0) cc_final: 0.8728 (t0) REVERT: H 90 MET cc_start: 0.9031 (mtp) cc_final: 0.8572 (mtp) REVERT: H 113 GLU cc_start: 0.8623 (tt0) cc_final: 0.8075 (tm-30) REVERT: H 143 GLU cc_start: 0.9231 (tt0) cc_final: 0.8863 (tm-30) REVERT: H 144 ILE cc_start: 0.9724 (tt) cc_final: 0.9025 (mp) REVERT: H 152 GLU cc_start: 0.9229 (mp0) cc_final: 0.8803 (mm-30) REVERT: H 153 ASP cc_start: 0.9002 (m-30) cc_final: 0.8379 (p0) REVERT: I 3 ARG cc_start: 0.9081 (mmm160) cc_final: 0.8127 (mmm160) REVERT: I 7 LYS cc_start: 0.8931 (pttp) cc_final: 0.8247 (ptpt) REVERT: I 9 TYR cc_start: 0.7777 (m-10) cc_final: 0.7495 (m-10) REVERT: I 14 ARG cc_start: 0.9036 (ttt90) cc_final: 0.8665 (ttt90) REVERT: I 16 ARG cc_start: 0.8751 (ttt90) cc_final: 0.8550 (tpt170) REVERT: I 17 ASP cc_start: 0.7047 (m-30) cc_final: 0.6149 (m-30) REVERT: I 53 HIS cc_start: 0.8228 (m90) cc_final: 0.7847 (m90) REVERT: I 79 GLU cc_start: 0.9098 (tp30) cc_final: 0.8762 (tm-30) REVERT: I 86 THR cc_start: 0.8514 (p) cc_final: 0.7980 (p) REVERT: I 97 ASN cc_start: 0.8390 (m-40) cc_final: 0.7973 (m110) REVERT: I 103 ASN cc_start: 0.8861 (m-40) cc_final: 0.8188 (t0) REVERT: I 107 GLU cc_start: 0.9068 (mm-30) cc_final: 0.8428 (mm-30) REVERT: I 112 VAL cc_start: 0.8410 (t) cc_final: 0.8046 (p) REVERT: I 125 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8658 (pp20) REVERT: J 25 GLU cc_start: 0.8524 (pm20) cc_final: 0.7557 (pp20) REVERT: J 65 ILE cc_start: 0.8861 (tt) cc_final: 0.8192 (pt) REVERT: J 88 GLU cc_start: 0.9418 (mt-10) cc_final: 0.9029 (tm-30) REVERT: J 108 GLU cc_start: 0.9084 (tp30) cc_final: 0.8817 (tp30) REVERT: J 157 GLU cc_start: 0.9614 (tt0) cc_final: 0.9330 (tm-30) REVERT: L 160 GLN cc_start: 0.9202 (mm-40) cc_final: 0.8437 (mm-40) REVERT: M 8 LYS cc_start: 0.9421 (OUTLIER) cc_final: 0.9184 (pptt) REVERT: M 37 GLU cc_start: 0.8573 (tp30) cc_final: 0.8035 (mm-30) REVERT: M 56 GLN cc_start: 0.9335 (pt0) cc_final: 0.9010 (pp30) REVERT: M 93 LYS cc_start: 0.9789 (OUTLIER) cc_final: 0.9306 (ttmm) REVERT: M 103 ILE cc_start: 0.9760 (mt) cc_final: 0.9477 (pt) REVERT: M 116 GLU cc_start: 0.9346 (mt-10) cc_final: 0.8957 (mt-10) REVERT: N 11 GLN cc_start: 0.9545 (tp40) cc_final: 0.9199 (tp40) REVERT: N 15 GLN cc_start: 0.8473 (tp-100) cc_final: 0.8083 (tp-100) REVERT: N 17 ASP cc_start: 0.8560 (p0) cc_final: 0.8355 (p0) REVERT: N 23 GLN cc_start: 0.8997 (tm-30) cc_final: 0.8731 (pp30) REVERT: N 32 GLN cc_start: 0.9326 (mm-40) cc_final: 0.8847 (mm-40) REVERT: N 46 ASP cc_start: 0.8926 (p0) cc_final: 0.7976 (m-30) REVERT: N 57 GLN cc_start: 0.8658 (OUTLIER) cc_final: 0.8280 (mt0) REVERT: N 95 GLN cc_start: 0.9125 (mm-40) cc_final: 0.8671 (mp10) REVERT: N 101 THR cc_start: 0.9625 (m) cc_final: 0.9281 (p) REVERT: N 104 GLU cc_start: 0.8423 (mt-10) cc_final: 0.8189 (mp0) REVERT: N 136 ASP cc_start: 0.9579 (t0) cc_final: 0.9115 (t0) REVERT: O 48 PHE cc_start: 0.7789 (t80) cc_final: 0.7389 (t80) REVERT: P 97 ASN cc_start: 0.9370 (t160) cc_final: 0.9055 (t0) REVERT: Q 23 ASN cc_start: 0.9228 (t0) cc_final: 0.8992 (t0) REVERT: Q 44 PHE cc_start: 0.9509 (t80) cc_final: 0.9285 (t80) REVERT: Q 72 LYS cc_start: 0.9627 (mmtt) cc_final: 0.9378 (mmmm) REVERT: Q 120 GLU cc_start: 0.8559 (mm-30) cc_final: 0.8225 (mm-30) REVERT: R 5 ARG cc_start: 0.9214 (mtm180) cc_final: 0.8753 (mtm180) REVERT: R 27 ASN cc_start: 0.9577 (OUTLIER) cc_final: 0.8842 (p0) REVERT: R 28 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8660 (mm-30) REVERT: R 31 GLU cc_start: 0.9122 (mt-10) cc_final: 0.8900 (mp0) REVERT: R 68 GLN cc_start: 0.9152 (tp40) cc_final: 0.8670 (tp-100) REVERT: R 126 GLU cc_start: 0.9326 (mt-10) cc_final: 0.8700 (mt-10) REVERT: R 144 GLN cc_start: 0.9543 (mm-40) cc_final: 0.9305 (tm-30) REVERT: S 6 GLU cc_start: 0.8179 (tm-30) cc_final: 0.7527 (tm-30) REVERT: S 90 MET cc_start: 0.9062 (ttm) cc_final: 0.8744 (tpp) REVERT: S 96 ASP cc_start: 0.9245 (t0) cc_final: 0.8941 (t0) REVERT: S 124 LEU cc_start: 0.9512 (mp) cc_final: 0.8882 (mp) REVERT: S 144 LEU cc_start: 0.9686 (mt) cc_final: 0.9434 (mt) REVERT: S 149 LYS cc_start: 0.9388 (mttt) cc_final: 0.9157 (mtmm) REVERT: T 104 GLU cc_start: 0.9663 (pp20) cc_final: 0.9016 (pm20) REVERT: T 127 GLN cc_start: 0.8646 (tm-30) cc_final: 0.8239 (tm-30) REVERT: U 109 GLN cc_start: 0.8252 (mp10) cc_final: 0.8002 (mp10) REVERT: V 23 MET cc_start: 0.9326 (ptt) cc_final: 0.8957 (ptt) REVERT: V 57 MET cc_start: 0.8623 (tpp) cc_final: 0.8206 (tpp) REVERT: V 59 MET cc_start: 0.9296 (mmm) cc_final: 0.9018 (mmm) REVERT: V 77 ILE cc_start: 0.9245 (mt) cc_final: 0.8891 (mm) REVERT: V 89 ASP cc_start: 0.8923 (OUTLIER) cc_final: 0.8455 (p0) REVERT: V 97 ASP cc_start: 0.8637 (p0) cc_final: 0.8399 (p0) REVERT: V 109 MET cc_start: 0.8674 (mmm) cc_final: 0.7811 (tpp) REVERT: V 124 ASP cc_start: 0.8604 (m-30) cc_final: 0.8089 (t70) REVERT: V 128 ARG cc_start: 0.8775 (mmm-85) cc_final: 0.8357 (mmm-85) REVERT: V 131 SER cc_start: 0.9660 (m) cc_final: 0.9335 (p) REVERT: W 1 MET cc_start: 0.7222 (mtp) cc_final: 0.6579 (ttm) REVERT: W 135 PHE cc_start: 0.7555 (t80) cc_final: 0.7137 (t80) REVERT: W 169 PHE cc_start: 0.9267 (m-10) cc_final: 0.9066 (m-80) REVERT: X 28 THR cc_start: 0.9473 (OUTLIER) cc_final: 0.9215 (t) REVERT: X 84 PHE cc_start: 0.9467 (m-80) cc_final: 0.8835 (m-80) REVERT: X 137 ASN cc_start: 0.9220 (m110) cc_final: 0.8994 (m110) REVERT: Z 47 GLU cc_start: 0.8484 (tt0) cc_final: 0.8175 (mt-10) REVERT: Z 83 THR cc_start: 0.9288 (OUTLIER) cc_final: 0.8921 (p) REVERT: Z 90 GLU cc_start: 0.9280 (tp30) cc_final: 0.9055 (tp30) REVERT: Z 128 GLN cc_start: 0.8587 (mp10) cc_final: 0.8233 (mm110) REVERT: Z 134 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8938 (tm) REVERT: b 151 GLU cc_start: 0.8414 (mm-30) cc_final: 0.8207 (mm-30) REVERT: b 171 LEU cc_start: 0.9744 (mm) cc_final: 0.9487 (mp) REVERT: b 173 CYS cc_start: 0.9288 (t) cc_final: 0.8870 (p) REVERT: b 221 THR cc_start: 0.9166 (OUTLIER) cc_final: 0.8934 (t) REVERT: b 232 MET cc_start: 0.8720 (mmm) cc_final: 0.8335 (mmm) REVERT: b 238 GLN cc_start: 0.9156 (OUTLIER) cc_final: 0.8938 (pm20) REVERT: b 284 MET cc_start: 0.8861 (ttt) cc_final: 0.8283 (tpp) REVERT: b 439 LYS cc_start: 0.8127 (mtmp) cc_final: 0.7803 (mtmm) REVERT: b 487 ASP cc_start: 0.9215 (t70) cc_final: 0.8854 (m-30) REVERT: b 513 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8841 (tt) REVERT: b 598 MET cc_start: 0.9364 (tpp) cc_final: 0.9090 (mmm) REVERT: b 605 MET cc_start: 0.9526 (mtp) cc_final: 0.9237 (mtp) REVERT: b 608 MET cc_start: 0.9085 (mmm) cc_final: 0.8273 (mtp) REVERT: b 626 ASN cc_start: 0.8769 (m110) cc_final: 0.8522 (t0) REVERT: c 99 ASP cc_start: 0.9273 (p0) cc_final: 0.8868 (p0) REVERT: d 35 GLU cc_start: 0.9242 (mm-30) cc_final: 0.8718 (mm-30) REVERT: d 44 MET cc_start: 0.9407 (mmt) cc_final: 0.9124 (mmm) REVERT: d 48 ASP cc_start: 0.8422 (t0) cc_final: 0.8214 (t0) REVERT: d 91 SER cc_start: 0.9355 (m) cc_final: 0.9083 (p) REVERT: d 92 TYR cc_start: 0.9456 (t80) cc_final: 0.9129 (t80) REVERT: d 94 GLU cc_start: 0.8636 (mp0) cc_final: 0.8382 (mp0) REVERT: e 4 LEU cc_start: 0.9307 (tp) cc_final: 0.8913 (mt) REVERT: e 35 GLN cc_start: 0.9457 (mm110) cc_final: 0.9113 (tp40) REVERT: e 66 LEU cc_start: 0.9401 (mt) cc_final: 0.8993 (mt) REVERT: f 12 LYS cc_start: 0.9323 (mmmm) cc_final: 0.8982 (mmmt) REVERT: f 14 LEU cc_start: 0.9601 (mm) cc_final: 0.9329 (mm) REVERT: f 17 GLN cc_start: 0.8746 (OUTLIER) cc_final: 0.8539 (tp40) REVERT: f 31 LYS cc_start: 0.9428 (tptp) cc_final: 0.9058 (tptp) REVERT: f 42 GLN cc_start: 0.9425 (mm110) cc_final: 0.9034 (mm110) REVERT: f 44 TYR cc_start: 0.9351 (m-80) cc_final: 0.9128 (m-80) REVERT: f 70 LYS cc_start: 0.9166 (ptpp) cc_final: 0.8679 (ptmm) REVERT: g 3 GLN cc_start: 0.8438 (tt0) cc_final: 0.7799 (tt0) REVERT: g 30 LEU cc_start: 0.9492 (mt) cc_final: 0.9070 (mp) REVERT: g 61 GLN cc_start: 0.9512 (mt0) cc_final: 0.8986 (mt0) REVERT: g 87 GLU cc_start: 0.9388 (mt-10) cc_final: 0.8975 (mm-30) REVERT: g 96 GLU cc_start: 0.9154 (tm-30) cc_final: 0.8845 (pp20) REVERT: g 97 GLU cc_start: 0.9417 (tp30) cc_final: 0.8705 (tp30) REVERT: h 8 GLU cc_start: 0.8656 (tp30) cc_final: 0.8432 (tp30) REVERT: h 96 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8560 (mt-10) REVERT: h 108 GLN cc_start: 0.9270 (mt0) cc_final: 0.9066 (mt0) REVERT: i 72 VAL cc_start: 0.9719 (t) cc_final: 0.9515 (p) REVERT: j 26 SER cc_start: 0.9721 (m) cc_final: 0.8983 (t) REVERT: j 36 SER cc_start: 0.9541 (t) cc_final: 0.9261 (p) REVERT: k 5 ILE cc_start: 0.9179 (mt) cc_final: 0.8975 (mm) REVERT: k 10 GLN cc_start: 0.9553 (tt0) cc_final: 0.9176 (pt0) REVERT: k 31 LEU cc_start: 0.7897 (mp) cc_final: 0.7545 (mt) REVERT: k 68 SER cc_start: 0.9179 (m) cc_final: 0.8929 (p) REVERT: k 73 LEU cc_start: 0.9262 (mp) cc_final: 0.8885 (tt) REVERT: k 76 ASN cc_start: 0.9229 (t0) cc_final: 0.8740 (t0) REVERT: l 12 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9205 (mtpp) REVERT: l 46 ARG cc_start: 0.8046 (mmm-85) cc_final: 0.7239 (mmt90) REVERT: l 48 LYS cc_start: 0.8963 (mmtm) cc_final: 0.8704 (mmtt) REVERT: m 63 ASP cc_start: 0.9049 (t0) cc_final: 0.8743 (t0) REVERT: m 113 LEU cc_start: 0.9557 (mt) cc_final: 0.9274 (mt) REVERT: m 246 MET cc_start: 0.9294 (mmm) cc_final: 0.9050 (mmm) REVERT: m 284 LEU cc_start: 0.9083 (tp) cc_final: 0.8877 (tp) REVERT: m 301 GLN cc_start: 0.8791 (tt0) cc_final: 0.8496 (pt0) REVERT: m 308 GLN cc_start: 0.9367 (tm-30) cc_final: 0.8904 (pt0) REVERT: m 317 SER cc_start: 0.9421 (m) cc_final: 0.8610 (p) REVERT: m 342 GLN cc_start: 0.8893 (mm-40) cc_final: 0.8310 (mp10) REVERT: m 443 GLU cc_start: 0.9128 (mm-30) cc_final: 0.8590 (mp0) REVERT: n 64 TYR cc_start: 0.8948 (OUTLIER) cc_final: 0.8581 (m-10) REVERT: n 82 GLU cc_start: 0.8962 (mt-10) cc_final: 0.8668 (pt0) REVERT: n 103 LYS cc_start: 0.4374 (mttt) cc_final: 0.4140 (mttt) REVERT: n 131 ASP cc_start: 0.8880 (m-30) cc_final: 0.8566 (p0) REVERT: n 132 ILE cc_start: 0.9764 (tt) cc_final: 0.9531 (mt) REVERT: n 138 MET cc_start: 0.9238 (OUTLIER) cc_final: 0.8999 (ptm) REVERT: n 404 MET cc_start: 0.7236 (mpt) cc_final: 0.6218 (mmt) REVERT: p 27 LYS cc_start: 0.9590 (tttm) cc_final: 0.9068 (tppt) REVERT: p 32 GLN cc_start: 0.9266 (mt0) cc_final: 0.8975 (mt0) REVERT: p 61 LYS cc_start: 0.9448 (mmtm) cc_final: 0.9214 (mmtm) REVERT: r 49 GLN cc_start: 0.9429 (mm-40) cc_final: 0.9188 (mm110) REVERT: r 131 GLU cc_start: 0.9112 (pp20) cc_final: 0.8864 (pt0) REVERT: r 138 LYS cc_start: 0.9271 (mtmt) cc_final: 0.8949 (mtmm) REVERT: r 169 GLU cc_start: 0.8936 (pt0) cc_final: 0.8488 (tt0) REVERT: r 171 ILE cc_start: 0.8937 (tt) cc_final: 0.8561 (mp) REVERT: r 228 LEU cc_start: 0.9326 (tt) cc_final: 0.8259 (tt) REVERT: r 230 MET cc_start: 0.8898 (mmm) cc_final: 0.8478 (mmm) REVERT: r 248 GLU cc_start: 0.8876 (tp30) cc_final: 0.8369 (tm-30) REVERT: s 1 MET cc_start: 0.7704 (OUTLIER) cc_final: 0.7068 (ttp) REVERT: s 8 SER cc_start: 0.9524 (p) cc_final: 0.9171 (t) REVERT: s 16 LYS cc_start: 0.8971 (mttt) cc_final: 0.8448 (mmmm) REVERT: s 27 ARG cc_start: 0.9465 (mtm110) cc_final: 0.9223 (ptp-110) REVERT: s 33 MET cc_start: 0.9304 (mmt) cc_final: 0.9065 (mmp) REVERT: s 56 TYR cc_start: 0.8557 (m-80) cc_final: 0.7553 (m-10) REVERT: s 69 MET cc_start: 0.8512 (tmm) cc_final: 0.8120 (tmm) REVERT: u 7 HIS cc_start: 0.8983 (t70) cc_final: 0.8485 (t70) REVERT: u 34 SER cc_start: 0.8959 (p) cc_final: 0.8742 (m) REVERT: u 45 ASN cc_start: 0.9177 (t0) cc_final: 0.8641 (t0) REVERT: u 73 GLN cc_start: 0.9072 (mt0) cc_final: 0.8516 (mp10) REVERT: u 82 ASN cc_start: 0.8389 (t0) cc_final: 0.7804 (t0) REVERT: u 97 GLU cc_start: 0.9465 (tt0) cc_final: 0.9238 (tm-30) REVERT: u 123 ASP cc_start: 0.8994 (m-30) cc_final: 0.8739 (m-30) REVERT: u 143 ARG cc_start: 0.8884 (mtp180) cc_final: 0.8616 (mmt90) REVERT: v 46 MET cc_start: 0.9570 (ttp) cc_final: 0.9168 (tmm) REVERT: v 87 MET cc_start: 0.8063 (mpp) cc_final: 0.7861 (mpp) REVERT: v 117 MET cc_start: 0.8894 (mtm) cc_final: 0.8512 (mpp) REVERT: v 206 LEU cc_start: 0.9211 (mp) cc_final: 0.8951 (mp) REVERT: v 290 MET cc_start: 0.8478 (mtm) cc_final: 0.8151 (ttp) REVERT: w 77 VAL cc_start: 0.8250 (t) cc_final: 0.7947 (m) REVERT: w 83 GLN cc_start: 0.9368 (pt0) cc_final: 0.8866 (pt0) REVERT: w 91 GLN cc_start: 0.9175 (mt0) cc_final: 0.8969 (mt0) REVERT: w 111 MET cc_start: 0.8941 (mmm) cc_final: 0.8623 (mmm) REVERT: w 115 GLU cc_start: 0.9024 (mt-10) cc_final: 0.8521 (mt-10) REVERT: w 183 GLU cc_start: 0.9398 (pp20) cc_final: 0.9103 (pp20) REVERT: w 199 MET cc_start: 0.9556 (mmm) cc_final: 0.9294 (tpp) REVERT: x 18 LEU cc_start: 0.9265 (mt) cc_final: 0.8965 (pp) REVERT: x 139 ILE cc_start: 0.9286 (mt) cc_final: 0.9041 (mp) REVERT: x 159 MET cc_start: 0.8541 (tmm) cc_final: 0.8213 (ppp) REVERT: x 383 MET cc_start: 0.9112 (mtm) cc_final: 0.8093 (ptp) REVERT: x 398 MET cc_start: 0.9186 (mtt) cc_final: 0.8743 (mtp) REVERT: x 459 LEU cc_start: 0.9385 (tp) cc_final: 0.9078 (mm) REVERT: x 480 VAL cc_start: 0.9426 (OUTLIER) cc_final: 0.9087 (p) REVERT: x 493 ASP cc_start: 0.8743 (t70) cc_final: 0.8269 (t0) REVERT: x 509 MET cc_start: 0.9334 (mmp) cc_final: 0.8961 (tpp) REVERT: y 1 MET cc_start: 0.6929 (mmt) cc_final: 0.6703 (mpp) REVERT: y 18 LYS cc_start: 0.8986 (tppt) cc_final: 0.8428 (tppt) REVERT: y 23 TYR cc_start: 0.8808 (p90) cc_final: 0.7958 (p90) REVERT: z 23 GLN cc_start: 0.9114 (tp-100) cc_final: 0.8913 (tp40) REVERT: z 29 ARG cc_start: 0.8928 (ttm-80) cc_final: 0.8263 (ttm170) REVERT: z 40 ASP cc_start: 0.9075 (m-30) cc_final: 0.8826 (m-30) REVERT: 4 104 TRP cc_start: 0.9325 (t-100) cc_final: 0.8441 (t-100) REVERT: 4 319 ILE cc_start: 0.9018 (mm) cc_final: 0.8617 (pt) REVERT: 4 399 PHE cc_start: 0.8645 (t80) cc_final: 0.8362 (t80) REVERT: 4 410 GLN cc_start: 0.9221 (pt0) cc_final: 0.8975 (pp30) REVERT: 4 419 PHE cc_start: 0.8816 (m-10) cc_final: 0.8111 (m-80) REVERT: 4 423 MET cc_start: 0.9210 (tpt) cc_final: 0.8678 (tpt) REVERT: 4 434 GLU cc_start: 0.8463 (pp20) cc_final: 0.7549 (pp20) REVERT: 5 66 ASP cc_start: 0.9462 (t0) cc_final: 0.9070 (p0) REVERT: 5 94 ARG cc_start: 0.8846 (tmm160) cc_final: 0.8638 (tmm160) REVERT: KK 55 GLU cc_start: 0.8503 (tt0) cc_final: 0.8091 (tm-30) REVERT: LL 14 PHE cc_start: 0.8874 (t80) cc_final: 0.8594 (t80) REVERT: LL 36 GLN cc_start: 0.7773 (tp-100) cc_final: 0.7564 (mm110) REVERT: LL 52 ARG cc_start: 0.8574 (ptm160) cc_final: 0.8079 (ttp-110) REVERT: LL 107 GLU cc_start: 0.8349 (tp30) cc_final: 0.7839 (pp20) REVERT: MM 237 MET cc_start: 0.6564 (OUTLIER) cc_final: 0.6126 (ppp) REVERT: MM 444 PHE cc_start: 0.9163 (t80) cc_final: 0.8934 (t80) REVERT: MM 562 LYS cc_start: 0.4331 (mmtt) cc_final: 0.3658 (mmmt) REVERT: MM 594 MET cc_start: 0.7431 (ttp) cc_final: 0.7214 (ttp) REVERT: MM 919 LEU cc_start: 0.7762 (OUTLIER) cc_final: 0.7518 (mm) REVERT: MM 1054 MET cc_start: 0.9129 (OUTLIER) cc_final: 0.8892 (tpp) outliers start: 287 outliers final: 160 residues processed: 1641 average time/residue: 1.2752 time to fit residues: 3738.1854 Evaluate side-chains 1481 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1297 time to evaluate : 9.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 108 LYS Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 84 ARG Chi-restraints excluded: chain G residue 92 LYS Chi-restraints excluded: chain G residue 112 GLU Chi-restraints excluded: chain G residue 195 SER Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain H residue 7 GLU Chi-restraints excluded: chain I residue 27 THR Chi-restraints excluded: chain I residue 83 VAL Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 54 LEU Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 93 LYS Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 57 GLN Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 52 LEU Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 129 ILE Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 76 ILE Chi-restraints excluded: chain T residue 98 HIS Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain U residue 21 SER Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 42 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 89 ASP Chi-restraints excluded: chain V residue 102 ILE Chi-restraints excluded: chain V residue 129 VAL Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 155 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 131 ASP Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 114 ASP Chi-restraints excluded: chain Z residue 5 LEU Chi-restraints excluded: chain Z residue 83 THR Chi-restraints excluded: chain Z residue 134 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 42 ILE Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 150 LEU Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 238 GLN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 533 GLU Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 67 VAL Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain f residue 17 GLN Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain k residue 67 GLN Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 223 ASP Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 138 MET Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain n residue 157 ASN Chi-restraints excluded: chain n residue 248 LEU Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain n residue 375 ILE Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 89 THR Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 479 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 17 SER Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain z residue 49 LEU Chi-restraints excluded: chain 4 residue 177 LEU Chi-restraints excluded: chain 4 residue 221 GLN Chi-restraints excluded: chain 4 residue 227 VAL Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain KK residue 87 ASN Chi-restraints excluded: chain KK residue 98 LYS Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain LL residue 101 ASN Chi-restraints excluded: chain MM residue 223 THR Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 461 ILE Chi-restraints excluded: chain MM residue 846 LEU Chi-restraints excluded: chain MM residue 919 LEU Chi-restraints excluded: chain MM residue 992 SER Chi-restraints excluded: chain MM residue 1054 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 1248 optimal weight: 9.9990 chunk 950 optimal weight: 10.0000 chunk 655 optimal weight: 9.9990 chunk 139 optimal weight: 4.9990 chunk 603 optimal weight: 1.9990 chunk 848 optimal weight: 9.9990 chunk 1268 optimal weight: 7.9990 chunk 1342 optimal weight: 10.0000 chunk 662 optimal weight: 9.9990 chunk 1201 optimal weight: 10.0000 chunk 361 optimal weight: 2.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 260 GLN ** D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 GLN J 109 HIS ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 45 ASN ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 103 GLN T 134 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 89 GLN ** b 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 509 ASN b 540 HIS e 49 ASN e 52 GLN f 17 GLN ** g 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 11 GLN l 50 ASN m 292 ASN ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 17 HIS v 43 HIS ** w 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 91 GLN ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 78 GLN 4 188 HIS ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 100 HIS MM 946 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8799 moved from start: 0.3035 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 167427 Z= 0.333 Angle : 0.701 12.587 242315 Z= 0.361 Chirality : 0.041 0.359 29815 Planarity : 0.005 0.076 18330 Dihedral : 23.873 179.720 63585 Min Nonbonded Distance : 1.793 Molprobity Statistics. All-atom Clashscore : 20.06 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.35 % Favored : 91.48 % Rotamer: Outliers : 3.92 % Allowed : 14.74 % Favored : 81.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % Twisted General : 0.17 % 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: -1.40 (0.08), residues: 10649 helix: 0.11 (0.08), residues: 4018 sheet: -0.66 (0.14), residues: 1297 loop : -1.85 (0.08), residues: 5334 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRPMM 531 HIS 0.017 0.001 HIS a 67 PHE 0.023 0.002 PHE v 77 TYR 0.023 0.002 TYR I 4 ARG 0.009 0.001 ARG X 138 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1689 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 1327 time to evaluate : 9.263 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: A 60 LYS cc_start: 0.8940 (mtpt) cc_final: 0.8640 (ptpt) REVERT: A 74 GLU cc_start: 0.8798 (tp30) cc_final: 0.8207 (mt-10) REVERT: A 76 PHE cc_start: 0.8974 (m-10) cc_final: 0.8640 (m-10) REVERT: A 194 ASN cc_start: 0.8785 (t0) cc_final: 0.8564 (t0) REVERT: B 25 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.8842 (mm) REVERT: B 182 GLN cc_start: 0.9071 (tt0) cc_final: 0.8141 (tm-30) REVERT: B 261 MET cc_start: 0.9009 (mmm) cc_final: 0.8577 (mmm) REVERT: B 276 THR cc_start: 0.9312 (m) cc_final: 0.8899 (p) REVERT: B 277 SER cc_start: 0.9493 (m) cc_final: 0.8905 (p) REVERT: B 323 MET cc_start: 0.8744 (ttp) cc_final: 0.8367 (tmm) REVERT: B 380 MET cc_start: 0.9264 (mmt) cc_final: 0.8671 (mmm) REVERT: C 93 MET cc_start: 0.9439 (pmm) cc_final: 0.8680 (pmm) REVERT: C 94 CYS cc_start: 0.8456 (m) cc_final: 0.7870 (m) REVERT: C 99 MET cc_start: 0.9037 (ptt) cc_final: 0.8221 (ppp) REVERT: C 209 TYR cc_start: 0.9209 (p90) cc_final: 0.8639 (p90) REVERT: C 252 GLU cc_start: 0.9339 (tt0) cc_final: 0.9007 (tm-30) REVERT: D 62 CYS cc_start: 0.9476 (m) cc_final: 0.9154 (m) REVERT: D 143 LYS cc_start: 0.9378 (ptpt) cc_final: 0.8756 (mttt) REVERT: D 185 PHE cc_start: 0.9124 (t80) cc_final: 0.8916 (t80) REVERT: D 206 GLN cc_start: 0.9525 (tt0) cc_final: 0.9145 (tp-100) REVERT: E 46 ARG cc_start: 0.8381 (tpt-90) cc_final: 0.7846 (tpp80) REVERT: E 97 ASN cc_start: 0.9135 (t0) cc_final: 0.8595 (t0) REVERT: E 136 GLU cc_start: 0.9243 (tp30) cc_final: 0.8964 (tp30) REVERT: E 148 GLU cc_start: 0.8148 (tm-30) cc_final: 0.7899 (tm-30) REVERT: E 149 ILE cc_start: 0.9562 (mt) cc_final: 0.9116 (mm) REVERT: F 104 GLN cc_start: 0.9537 (mt0) cc_final: 0.9269 (mt0) REVERT: F 116 PHE cc_start: 0.9069 (m-80) cc_final: 0.8580 (m-80) REVERT: F 243 MET cc_start: 0.8846 (mtp) cc_final: 0.8548 (mtp) REVERT: G 67 ILE cc_start: 0.9662 (OUTLIER) cc_final: 0.9276 (tp) REVERT: G 78 PHE cc_start: 0.9299 (m-10) cc_final: 0.8989 (m-10) REVERT: G 79 GLN cc_start: 0.9386 (pt0) cc_final: 0.8903 (pp30) REVERT: G 84 ARG cc_start: 0.8573 (OUTLIER) cc_final: 0.7997 (tpt170) REVERT: G 123 GLN cc_start: 0.8983 (pm20) cc_final: 0.8629 (pp30) REVERT: G 126 SER cc_start: 0.9340 (m) cc_final: 0.8979 (p) REVERT: G 142 LEU cc_start: 0.9497 (OUTLIER) cc_final: 0.9209 (mm) REVERT: G 173 MET cc_start: 0.8797 (mmm) cc_final: 0.8550 (mmm) REVERT: G 237 ILE cc_start: 0.9632 (mp) cc_final: 0.9331 (tp) REVERT: G 246 MET cc_start: 0.9657 (ttp) cc_final: 0.9402 (ttp) REVERT: H 1 MET cc_start: 0.8819 (ppp) cc_final: 0.8604 (ppp) REVERT: H 7 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7425 (tm-30) REVERT: H 8 GLN cc_start: 0.8891 (mm-40) cc_final: 0.8207 (mm-40) REVERT: H 9 GLN cc_start: 0.8525 (mm-40) cc_final: 0.8019 (mm-40) REVERT: H 34 LEU cc_start: 0.9523 (tp) cc_final: 0.9268 (tp) REVERT: H 42 ASP cc_start: 0.9057 (t0) cc_final: 0.8843 (t0) REVERT: H 90 MET cc_start: 0.9035 (mtp) cc_final: 0.8589 (mtp) REVERT: H 113 GLU cc_start: 0.8635 (tt0) cc_final: 0.8071 (tm-30) REVERT: H 143 GLU cc_start: 0.9255 (tt0) cc_final: 0.8889 (tm-30) REVERT: H 144 ILE cc_start: 0.9739 (tt) cc_final: 0.9045 (mp) REVERT: H 152 GLU cc_start: 0.9330 (mp0) cc_final: 0.9079 (mm-30) REVERT: H 153 ASP cc_start: 0.9037 (m-30) cc_final: 0.8394 (p0) REVERT: H 176 LEU cc_start: 0.8267 (OUTLIER) cc_final: 0.7834 (mm) REVERT: I 3 ARG cc_start: 0.9101 (mmm160) cc_final: 0.8314 (mmm160) REVERT: I 7 LYS cc_start: 0.8931 (pttp) cc_final: 0.8347 (ptpt) REVERT: I 9 TYR cc_start: 0.7569 (m-10) cc_final: 0.7360 (m-10) REVERT: I 14 ARG cc_start: 0.9034 (ttt90) cc_final: 0.8763 (ttt90) REVERT: I 16 ARG cc_start: 0.8699 (ttt90) cc_final: 0.7727 (tmt170) REVERT: I 17 ASP cc_start: 0.6754 (m-30) cc_final: 0.5944 (m-30) REVERT: I 23 ASN cc_start: 0.9158 (m110) cc_final: 0.8809 (p0) REVERT: I 85 TYR cc_start: 0.8857 (t80) cc_final: 0.8588 (t80) REVERT: I 97 ASN cc_start: 0.8360 (m-40) cc_final: 0.8040 (m110) REVERT: I 103 ASN cc_start: 0.8898 (m-40) cc_final: 0.8231 (t0) REVERT: I 107 GLU cc_start: 0.9074 (mm-30) cc_final: 0.8446 (mm-30) REVERT: I 112 VAL cc_start: 0.8464 (t) cc_final: 0.8262 (p) REVERT: I 120 GLU cc_start: 0.9272 (mm-30) cc_final: 0.8916 (mm-30) REVERT: I 125 GLU cc_start: 0.9054 (mm-30) cc_final: 0.8623 (pp20) REVERT: J 25 GLU cc_start: 0.8431 (pm20) cc_final: 0.7632 (pp20) REVERT: J 65 ILE cc_start: 0.8821 (tt) cc_final: 0.8349 (pt) REVERT: J 88 GLU cc_start: 0.9427 (mt-10) cc_final: 0.9005 (tm-30) REVERT: J 89 TYR cc_start: 0.8600 (m-10) cc_final: 0.8336 (m-10) REVERT: J 108 GLU cc_start: 0.9152 (tp30) cc_final: 0.8790 (tp30) REVERT: J 157 GLU cc_start: 0.9596 (tt0) cc_final: 0.9309 (tm-30) REVERT: L 37 ASN cc_start: 0.9196 (m110) cc_final: 0.8986 (m110) REVERT: L 114 GLN cc_start: 0.9420 (mm110) cc_final: 0.9194 (mm110) REVERT: L 160 GLN cc_start: 0.9190 (mm-40) cc_final: 0.8495 (mm110) REVERT: M 8 LYS cc_start: 0.9418 (OUTLIER) cc_final: 0.9197 (pptt) REVERT: M 37 GLU cc_start: 0.8511 (tp30) cc_final: 0.7973 (mm-30) REVERT: M 56 GLN cc_start: 0.9328 (pt0) cc_final: 0.8935 (pp30) REVERT: M 116 GLU cc_start: 0.9249 (mt-10) cc_final: 0.8653 (mt-10) REVERT: N 11 GLN cc_start: 0.9550 (tp40) cc_final: 0.9223 (tp40) REVERT: N 15 GLN cc_start: 0.8728 (tp-100) cc_final: 0.8101 (tp-100) REVERT: N 17 ASP cc_start: 0.8763 (p0) cc_final: 0.8482 (p0) REVERT: N 23 GLN cc_start: 0.9056 (tm-30) cc_final: 0.8693 (pp30) REVERT: N 32 GLN cc_start: 0.9355 (mm-40) cc_final: 0.8838 (mm-40) REVERT: N 46 ASP cc_start: 0.8988 (p0) cc_final: 0.8086 (m-30) REVERT: N 57 GLN cc_start: 0.8658 (OUTLIER) cc_final: 0.8305 (mt0) REVERT: N 95 GLN cc_start: 0.9190 (mm-40) cc_final: 0.8766 (mp10) REVERT: N 101 THR cc_start: 0.9663 (m) cc_final: 0.9335 (p) REVERT: N 104 GLU cc_start: 0.8388 (mt-10) cc_final: 0.8179 (mp0) REVERT: N 136 ASP cc_start: 0.9564 (t0) cc_final: 0.8958 (t0) REVERT: N 142 ILE cc_start: 0.9666 (mm) cc_final: 0.9382 (mt) REVERT: O 39 GLU cc_start: 0.8636 (pm20) cc_final: 0.8434 (pm20) REVERT: O 48 PHE cc_start: 0.7850 (t80) cc_final: 0.7483 (t80) REVERT: Q 44 PHE cc_start: 0.9533 (t80) cc_final: 0.9329 (t80) REVERT: Q 145 ASN cc_start: 0.8963 (t0) cc_final: 0.8588 (t0) REVERT: R 27 ASN cc_start: 0.9578 (OUTLIER) cc_final: 0.8817 (p0) REVERT: R 28 GLU cc_start: 0.8921 (mm-30) cc_final: 0.8605 (mm-30) REVERT: R 68 GLN cc_start: 0.9106 (tp40) cc_final: 0.8712 (tp-100) REVERT: R 126 GLU cc_start: 0.9321 (mt-10) cc_final: 0.8829 (mt-10) REVERT: R 144 GLN cc_start: 0.9530 (mm-40) cc_final: 0.9321 (tm-30) REVERT: R 152 GLU cc_start: 0.9364 (mm-30) cc_final: 0.8441 (pp20) REVERT: S 8 GLN cc_start: 0.9099 (tt0) cc_final: 0.8664 (tt0) REVERT: S 27 MET cc_start: 0.8717 (tpt) cc_final: 0.8458 (tpt) REVERT: S 78 TRP cc_start: 0.8295 (t60) cc_final: 0.7977 (t-100) REVERT: S 90 MET cc_start: 0.9086 (ttm) cc_final: 0.8736 (tpp) REVERT: S 124 LEU cc_start: 0.9471 (mp) cc_final: 0.9164 (mp) REVERT: S 144 LEU cc_start: 0.9634 (mt) cc_final: 0.9403 (mt) REVERT: S 171 PHE cc_start: 0.7624 (t80) cc_final: 0.7353 (t80) REVERT: T 79 MET cc_start: 0.6360 (mmp) cc_final: 0.5980 (mmm) REVERT: T 104 GLU cc_start: 0.9495 (pp20) cc_final: 0.8974 (pm20) REVERT: T 127 GLN cc_start: 0.8583 (tm-30) cc_final: 0.8129 (tm-30) REVERT: U 109 GLN cc_start: 0.8349 (mp10) cc_final: 0.8125 (mp10) REVERT: V 23 MET cc_start: 0.9341 (ptt) cc_final: 0.8907 (ptp) REVERT: V 32 ARG cc_start: 0.8878 (mmm160) cc_final: 0.8437 (mmp80) REVERT: V 59 MET cc_start: 0.9253 (mmm) cc_final: 0.8927 (mmm) REVERT: V 89 ASP cc_start: 0.9006 (OUTLIER) cc_final: 0.8578 (p0) REVERT: V 97 ASP cc_start: 0.8605 (p0) cc_final: 0.8392 (p0) REVERT: V 128 ARG cc_start: 0.8901 (mmm-85) cc_final: 0.8648 (mmm-85) REVERT: W 1 MET cc_start: 0.7425 (mtp) cc_final: 0.6733 (ttm) REVERT: W 135 PHE cc_start: 0.8107 (t80) cc_final: 0.7618 (t80) REVERT: W 161 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9130 (pp) REVERT: X 28 THR cc_start: 0.9498 (OUTLIER) cc_final: 0.9244 (t) REVERT: X 65 GLN cc_start: 0.9432 (mt0) cc_final: 0.9219 (mt0) REVERT: X 84 PHE cc_start: 0.9496 (m-80) cc_final: 0.8975 (m-80) REVERT: X 137 ASN cc_start: 0.9263 (m110) cc_final: 0.8933 (m-40) REVERT: Z 47 GLU cc_start: 0.8504 (tt0) cc_final: 0.8257 (mt-10) REVERT: a 58 MET cc_start: 0.8681 (ptp) cc_final: 0.8391 (mtm) REVERT: b 47 MET cc_start: 0.9112 (mtm) cc_final: 0.8862 (mtt) REVERT: b 151 GLU cc_start: 0.8446 (mm-30) cc_final: 0.8191 (mm-30) REVERT: b 171 LEU cc_start: 0.9749 (mm) cc_final: 0.9528 (mp) REVERT: b 173 CYS cc_start: 0.9283 (t) cc_final: 0.8839 (p) REVERT: b 221 THR cc_start: 0.9176 (OUTLIER) cc_final: 0.8948 (t) REVERT: b 232 MET cc_start: 0.8278 (mmm) cc_final: 0.7694 (mmm) REVERT: b 436 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8340 (tp) REVERT: b 439 LYS cc_start: 0.8111 (mtmp) cc_final: 0.7821 (mtmm) REVERT: b 487 ASP cc_start: 0.9244 (t70) cc_final: 0.8880 (m-30) REVERT: b 509 ASN cc_start: 0.9088 (OUTLIER) cc_final: 0.8786 (p0) REVERT: b 519 MET cc_start: 0.8085 (mtp) cc_final: 0.7791 (tpp) REVERT: b 598 MET cc_start: 0.9437 (tpp) cc_final: 0.9212 (mmm) REVERT: b 608 MET cc_start: 0.9015 (mmm) cc_final: 0.8354 (mtt) REVERT: c 99 ASP cc_start: 0.9250 (p0) cc_final: 0.8859 (p0) REVERT: d 35 GLU cc_start: 0.9228 (mm-30) cc_final: 0.8698 (mm-30) REVERT: d 44 MET cc_start: 0.9429 (mmt) cc_final: 0.9214 (mmm) REVERT: d 54 GLU cc_start: 0.9316 (pm20) cc_final: 0.9106 (pm20) REVERT: d 81 GLU cc_start: 0.9142 (mp0) cc_final: 0.8940 (mp0) REVERT: d 91 SER cc_start: 0.9394 (m) cc_final: 0.9147 (p) REVERT: d 92 TYR cc_start: 0.9421 (t80) cc_final: 0.9175 (t80) REVERT: d 94 GLU cc_start: 0.8561 (mp0) cc_final: 0.8339 (mp0) REVERT: e 4 LEU cc_start: 0.9286 (tp) cc_final: 0.8898 (mt) REVERT: e 35 GLN cc_start: 0.9499 (mm110) cc_final: 0.9113 (tp40) REVERT: e 66 LEU cc_start: 0.9441 (mt) cc_final: 0.9098 (mt) REVERT: f 12 LYS cc_start: 0.9307 (mmmm) cc_final: 0.8830 (mmmt) REVERT: f 14 LEU cc_start: 0.9597 (mm) cc_final: 0.9262 (mm) REVERT: f 17 GLN cc_start: 0.8927 (OUTLIER) cc_final: 0.8467 (tp40) REVERT: f 31 LYS cc_start: 0.9412 (tptp) cc_final: 0.9014 (tptp) REVERT: f 42 GLN cc_start: 0.9415 (mm110) cc_final: 0.9018 (mm110) REVERT: f 44 TYR cc_start: 0.9333 (m-80) cc_final: 0.9102 (m-80) REVERT: f 70 LYS cc_start: 0.9127 (ptpp) cc_final: 0.8641 (ptmm) REVERT: f 89 LEU cc_start: 0.8582 (mt) cc_final: 0.8344 (mp) REVERT: g 3 GLN cc_start: 0.8373 (tt0) cc_final: 0.8040 (tt0) REVERT: g 87 GLU cc_start: 0.9409 (mt-10) cc_final: 0.9144 (mm-30) REVERT: g 96 GLU cc_start: 0.9092 (tm-30) cc_final: 0.8826 (pp20) REVERT: g 97 GLU cc_start: 0.9437 (tp30) cc_final: 0.8624 (tp30) REVERT: h 96 GLU cc_start: 0.8877 (mt-10) cc_final: 0.8614 (mt-10) REVERT: h 108 GLN cc_start: 0.9227 (mt0) cc_final: 0.8964 (mt0) REVERT: i 88 GLU cc_start: 0.8651 (tp30) cc_final: 0.8317 (tp30) REVERT: j 36 SER cc_start: 0.9472 (t) cc_final: 0.9157 (p) REVERT: k 10 GLN cc_start: 0.9570 (tt0) cc_final: 0.9156 (pt0) REVERT: k 31 LEU cc_start: 0.7802 (mp) cc_final: 0.7419 (mt) REVERT: k 68 SER cc_start: 0.9223 (m) cc_final: 0.8965 (p) REVERT: k 73 LEU cc_start: 0.9352 (mp) cc_final: 0.8978 (tt) REVERT: l 30 ARG cc_start: 0.9517 (OUTLIER) cc_final: 0.8773 (mpp80) REVERT: m 63 ASP cc_start: 0.9081 (t0) cc_final: 0.8872 (t0) REVERT: m 246 MET cc_start: 0.9298 (mmm) cc_final: 0.9045 (mmm) REVERT: m 255 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8702 (tt) REVERT: m 284 LEU cc_start: 0.9108 (tp) cc_final: 0.8827 (tp) REVERT: m 296 LYS cc_start: 0.8878 (tttt) cc_final: 0.8647 (tttt) REVERT: m 301 GLN cc_start: 0.8780 (tt0) cc_final: 0.8505 (pt0) REVERT: m 308 GLN cc_start: 0.9353 (tm-30) cc_final: 0.8925 (pt0) REVERT: m 317 SER cc_start: 0.9485 (m) cc_final: 0.8853 (p) REVERT: m 332 ILE cc_start: 0.9657 (mt) cc_final: 0.9247 (tp) REVERT: m 443 GLU cc_start: 0.9143 (mm-30) cc_final: 0.8637 (mp0) REVERT: n 64 TYR cc_start: 0.8865 (OUTLIER) cc_final: 0.8585 (m-10) REVERT: n 103 LYS cc_start: 0.4325 (mttt) cc_final: 0.4039 (mttt) REVERT: n 131 ASP cc_start: 0.8924 (m-30) cc_final: 0.8669 (p0) REVERT: n 132 ILE cc_start: 0.9775 (tt) cc_final: 0.9530 (mt) REVERT: n 404 MET cc_start: 0.7159 (mpt) cc_final: 0.6200 (mmt) REVERT: p 27 LYS cc_start: 0.9531 (tttm) cc_final: 0.9058 (tppt) REVERT: p 32 GLN cc_start: 0.9190 (mt0) cc_final: 0.8917 (mt0) REVERT: r 131 GLU cc_start: 0.9183 (pp20) cc_final: 0.8871 (pt0) REVERT: r 169 GLU cc_start: 0.8942 (pt0) cc_final: 0.8464 (tt0) REVERT: r 171 ILE cc_start: 0.8665 (tt) cc_final: 0.8336 (mp) REVERT: r 179 GLN cc_start: 0.8639 (mp10) cc_final: 0.8367 (mp10) REVERT: r 230 MET cc_start: 0.8937 (mmm) cc_final: 0.8572 (mmm) REVERT: r 248 GLU cc_start: 0.8792 (tp30) cc_final: 0.8306 (tm-30) REVERT: s 7 GLN cc_start: 0.8673 (mp10) cc_final: 0.8376 (pm20) REVERT: s 8 SER cc_start: 0.9479 (p) cc_final: 0.9036 (t) REVERT: s 27 ARG cc_start: 0.9422 (mtm110) cc_final: 0.9078 (ptp-110) REVERT: s 63 GLU cc_start: 0.9371 (mt-10) cc_final: 0.9030 (mt-10) REVERT: s 69 MET cc_start: 0.8515 (tmm) cc_final: 0.8297 (tmm) REVERT: u 7 HIS cc_start: 0.8951 (t70) cc_final: 0.8472 (t70) REVERT: u 45 ASN cc_start: 0.9193 (t0) cc_final: 0.8670 (t0) REVERT: u 73 GLN cc_start: 0.9054 (mt0) cc_final: 0.8509 (mp10) REVERT: u 77 VAL cc_start: 0.7917 (OUTLIER) cc_final: 0.7603 (m) REVERT: u 82 ASN cc_start: 0.8510 (t0) cc_final: 0.7982 (t0) REVERT: u 123 ASP cc_start: 0.8982 (m-30) cc_final: 0.8756 (m-30) REVERT: u 143 ARG cc_start: 0.8816 (mtp180) cc_final: 0.8497 (mmt90) REVERT: v 46 MET cc_start: 0.9590 (ttp) cc_final: 0.9177 (tmm) REVERT: v 90 MET cc_start: 0.8558 (mmp) cc_final: 0.6545 (mmp) REVERT: v 100 MET cc_start: 0.9488 (mtt) cc_final: 0.8917 (mmp) REVERT: v 113 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.7872 (mpp) REVERT: v 117 MET cc_start: 0.8857 (mtm) cc_final: 0.8484 (mtm) REVERT: v 191 GLN cc_start: 0.9240 (tm-30) cc_final: 0.8966 (tm-30) REVERT: v 206 LEU cc_start: 0.9258 (mp) cc_final: 0.8959 (mp) REVERT: v 268 MET cc_start: 0.7864 (OUTLIER) cc_final: 0.7474 (mpp) REVERT: v 277 MET cc_start: 0.8781 (mmm) cc_final: 0.8257 (tmm) REVERT: v 290 MET cc_start: 0.8468 (OUTLIER) cc_final: 0.8165 (ttp) REVERT: w 77 VAL cc_start: 0.8224 (t) cc_final: 0.7860 (m) REVERT: w 83 GLN cc_start: 0.9334 (pt0) cc_final: 0.8798 (pt0) REVERT: w 111 MET cc_start: 0.8968 (mmm) cc_final: 0.8608 (mmm) REVERT: w 115 GLU cc_start: 0.8989 (mt-10) cc_final: 0.8481 (mt-10) REVERT: w 199 MET cc_start: 0.9595 (mmm) cc_final: 0.9329 (tpp) REVERT: x 18 LEU cc_start: 0.9307 (mt) cc_final: 0.8949 (pp) REVERT: x 139 ILE cc_start: 0.9261 (mt) cc_final: 0.9022 (mp) REVERT: x 159 MET cc_start: 0.8531 (tmm) cc_final: 0.8152 (ppp) REVERT: x 374 MET cc_start: 0.8695 (tmm) cc_final: 0.8467 (tmm) REVERT: x 383 MET cc_start: 0.9172 (mtm) cc_final: 0.7977 (ptp) REVERT: x 398 MET cc_start: 0.9184 (mtt) cc_final: 0.8775 (mtm) REVERT: x 440 PHE cc_start: 0.9487 (m-10) cc_final: 0.8913 (m-80) REVERT: x 459 LEU cc_start: 0.9400 (tp) cc_final: 0.9188 (mm) REVERT: x 480 VAL cc_start: 0.9120 (OUTLIER) cc_final: 0.8877 (p) REVERT: x 493 ASP cc_start: 0.8770 (t70) cc_final: 0.8264 (t0) REVERT: x 509 MET cc_start: 0.9307 (mmp) cc_final: 0.8874 (tpp) REVERT: y 1 MET cc_start: 0.7023 (mmt) cc_final: 0.6612 (mpp) REVERT: y 18 LYS cc_start: 0.8956 (tppt) cc_final: 0.8551 (tppt) REVERT: y 23 TYR cc_start: 0.8736 (p90) cc_final: 0.7880 (p90) REVERT: z 29 ARG cc_start: 0.9032 (ttm-80) cc_final: 0.8415 (ttm170) REVERT: 4 104 TRP cc_start: 0.9361 (t-100) cc_final: 0.8511 (t-100) REVERT: 4 197 LEU cc_start: 0.9354 (tt) cc_final: 0.9098 (pp) REVERT: 4 236 CYS cc_start: 0.7989 (m) cc_final: 0.6678 (p) REVERT: 4 323 MET cc_start: 0.8778 (mmm) cc_final: 0.8469 (tpp) REVERT: 4 366 GLN cc_start: 0.8168 (tm-30) cc_final: 0.7638 (tm-30) REVERT: 4 399 PHE cc_start: 0.8670 (t80) cc_final: 0.8457 (t80) REVERT: 4 410 GLN cc_start: 0.9222 (pt0) cc_final: 0.8977 (pp30) REVERT: 4 419 PHE cc_start: 0.8810 (m-10) cc_final: 0.8161 (m-80) REVERT: 4 432 CYS cc_start: 0.8369 (p) cc_final: 0.7949 (m) REVERT: 4 434 GLU cc_start: 0.8545 (pp20) cc_final: 0.7636 (pp20) REVERT: 5 66 ASP cc_start: 0.9466 (t0) cc_final: 0.9063 (p0) REVERT: 5 99 MET cc_start: 0.6929 (tmm) cc_final: 0.6552 (ppp) REVERT: KK 12 ARG cc_start: 0.8417 (ttp-110) cc_final: 0.7468 (ttp-110) REVERT: LL 14 PHE cc_start: 0.8888 (t80) cc_final: 0.8623 (t80) REVERT: LL 20 GLU cc_start: 0.6216 (pt0) cc_final: 0.5178 (pt0) REVERT: LL 79 GLU cc_start: 0.7905 (tp30) cc_final: 0.7675 (tp30) REVERT: LL 109 GLU cc_start: 0.9075 (pp20) cc_final: 0.8766 (pp20) REVERT: MM 237 MET cc_start: 0.6692 (OUTLIER) cc_final: 0.6328 (ppp) REVERT: MM 345 LYS cc_start: 0.8333 (OUTLIER) cc_final: 0.7732 (tptp) REVERT: MM 562 LYS cc_start: 0.4308 (mmtt) cc_final: 0.3496 (mmmt) REVERT: MM 594 MET cc_start: 0.7558 (ttp) cc_final: 0.7348 (ttp) REVERT: MM 919 LEU cc_start: 0.7780 (OUTLIER) cc_final: 0.7512 (mt) REVERT: MM 1054 MET cc_start: 0.9140 (tpt) cc_final: 0.8471 (tpp) outliers start: 362 outliers final: 242 residues processed: 1563 average time/residue: 1.2967 time to fit residues: 3623.5379 Evaluate side-chains 1501 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1232 time to evaluate : 9.228 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 108 LYS Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 84 ARG Chi-restraints excluded: chain G residue 92 LYS Chi-restraints excluded: chain G residue 142 LEU Chi-restraints excluded: chain G residue 195 SER Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain H residue 7 GLU Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain I residue 27 THR Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 99 ASN Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 93 LYS Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 57 GLN Chi-restraints excluded: chain N residue 98 LEU Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 52 LEU Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 88 VAL Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 104 ARG Chi-restraints excluded: chain R residue 109 TYR Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 107 TYR Chi-restraints excluded: chain S residue 129 ILE Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 98 HIS Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain U residue 21 SER Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain U residue 102 GLU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 14 SER Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 42 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 89 ASP Chi-restraints excluded: chain V residue 102 ILE Chi-restraints excluded: chain V residue 114 ILE Chi-restraints excluded: chain V residue 129 VAL Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 43 LEU Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 155 VAL Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 73 MET Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain X residue 106 ASP Chi-restraints excluded: chain X residue 131 ASP Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain X residue 141 TYR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 91 ASN Chi-restraints excluded: chain Y residue 114 ASP Chi-restraints excluded: chain Z residue 5 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain a residue 75 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 118 ILE Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 85 LEU Chi-restraints excluded: chain b residue 178 VAL Chi-restraints excluded: chain b residue 186 CYS Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 436 LEU Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 492 LYS Chi-restraints excluded: chain b residue 509 ASN Chi-restraints excluded: chain b residue 533 GLU Chi-restraints excluded: chain b residue 634 LEU Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 67 VAL Chi-restraints excluded: chain d residue 51 LEU Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain f residue 17 GLN Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain g residue 94 LEU Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 110 GLU Chi-restraints excluded: chain h residue 19 SER Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 20 MET Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 9 ILE Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 30 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain m residue 223 ASP Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 341 CYS Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain n residue 28 SER Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain n residue 157 ASN Chi-restraints excluded: chain n residue 248 LEU Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain p residue 58 SER Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 208 MET Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain s residue 2 ARG Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 66 ASP Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 89 THR Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 89 LEU Chi-restraints excluded: chain v residue 113 MET Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain v residue 290 MET Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 479 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 17 SER Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 46 ILE Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 177 LEU Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 221 GLN Chi-restraints excluded: chain 4 residue 251 LEU Chi-restraints excluded: chain 4 residue 268 VAL Chi-restraints excluded: chain 4 residue 334 LEU Chi-restraints excluded: chain 4 residue 387 VAL Chi-restraints excluded: chain 4 residue 397 SER Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 421 LEU Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 543 LEU Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain KK residue 83 ASN Chi-restraints excluded: chain KK residue 87 ASN Chi-restraints excluded: chain KK residue 98 LYS Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain LL residue 101 ASN Chi-restraints excluded: chain MM residue 223 THR Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 345 LYS Chi-restraints excluded: chain MM residue 703 ASN Chi-restraints excluded: chain MM residue 846 LEU Chi-restraints excluded: chain MM residue 919 LEU Chi-restraints excluded: chain MM residue 992 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 1118 optimal weight: 10.0000 chunk 762 optimal weight: 2.9990 chunk 19 optimal weight: 2.9990 chunk 999 optimal weight: 10.0000 chunk 553 optimal weight: 8.9990 chunk 1145 optimal weight: 20.0000 chunk 928 optimal weight: 10.0000 chunk 1 optimal weight: 10.0000 chunk 685 optimal weight: 10.0000 chunk 1205 optimal weight: 20.0000 chunk 338 optimal weight: 3.9990 overall best weight: 5.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 25 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 GLN ** L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 120 GLN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 118 GLN ** P 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 25 ASN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 234 ASN b 509 ASN d 43 HIS e 52 GLN ** g 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 50 ASN ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 11 ASN ** n 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 17 HIS ** v 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 63 ASN w 64 GLN ** w 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 541 HIS LL 105 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8802 moved from start: 0.3264 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 167427 Z= 0.338 Angle : 0.699 13.473 242315 Z= 0.360 Chirality : 0.041 0.367 29815 Planarity : 0.005 0.102 18330 Dihedral : 23.845 179.738 63583 Min Nonbonded Distance : 1.791 Molprobity Statistics. All-atom Clashscore : 20.56 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.46 % Favored : 91.36 % Rotamer: Outliers : 4.24 % Allowed : 15.69 % Favored : 80.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % Twisted General : 0.17 % 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: -1.25 (0.08), residues: 10649 helix: 0.27 (0.08), residues: 4015 sheet: -0.56 (0.14), residues: 1263 loop : -1.79 (0.08), residues: 5371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP M 12 HIS 0.010 0.001 HIS a 67 PHE 0.030 0.002 PHE k 11 TYR 0.024 0.002 TYR B 137 ARG 0.011 0.001 ARG p 80 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1679 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1288 time to evaluate : 9.653 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: A 10 LYS cc_start: 0.9623 (OUTLIER) cc_final: 0.9396 (tptm) REVERT: A 76 PHE cc_start: 0.9003 (m-10) cc_final: 0.8661 (m-10) REVERT: A 194 ASN cc_start: 0.8803 (t0) cc_final: 0.8584 (t0) REVERT: B 25 ILE cc_start: 0.9430 (OUTLIER) cc_final: 0.8975 (mm) REVERT: B 182 GLN cc_start: 0.9040 (tt0) cc_final: 0.8128 (tm-30) REVERT: B 214 MET cc_start: 0.8789 (tpp) cc_final: 0.8564 (tpp) REVERT: B 220 VAL cc_start: 0.9488 (OUTLIER) cc_final: 0.9218 (p) REVERT: B 261 MET cc_start: 0.8958 (mmm) cc_final: 0.8593 (mmm) REVERT: B 276 THR cc_start: 0.9309 (m) cc_final: 0.8953 (p) REVERT: B 277 SER cc_start: 0.9456 (m) cc_final: 0.8883 (p) REVERT: B 323 MET cc_start: 0.8772 (ttp) cc_final: 0.8380 (tmm) REVERT: B 380 MET cc_start: 0.9295 (mmt) cc_final: 0.8712 (mmm) REVERT: C 93 MET cc_start: 0.9421 (pmm) cc_final: 0.8635 (pmm) REVERT: C 94 CYS cc_start: 0.8681 (m) cc_final: 0.7939 (m) REVERT: C 99 MET cc_start: 0.9146 (ptt) cc_final: 0.8371 (ppp) REVERT: C 209 TYR cc_start: 0.9224 (p90) cc_final: 0.8653 (p90) REVERT: C 252 GLU cc_start: 0.9339 (tt0) cc_final: 0.9032 (tm-30) REVERT: D 62 CYS cc_start: 0.9485 (m) cc_final: 0.9188 (m) REVERT: D 143 LYS cc_start: 0.9366 (ptpt) cc_final: 0.8771 (mttt) REVERT: D 206 GLN cc_start: 0.9516 (tt0) cc_final: 0.9150 (tp-100) REVERT: E 4 GLN cc_start: 0.9224 (tt0) cc_final: 0.8775 (tt0) REVERT: E 97 ASN cc_start: 0.9082 (t0) cc_final: 0.8654 (t0) REVERT: E 136 GLU cc_start: 0.9252 (tp30) cc_final: 0.8935 (tp30) REVERT: E 149 ILE cc_start: 0.9553 (mt) cc_final: 0.9084 (mm) REVERT: F 243 MET cc_start: 0.8839 (mtp) cc_final: 0.8552 (mtp) REVERT: G 62 LYS cc_start: 0.9671 (ttpt) cc_final: 0.9276 (ttpp) REVERT: G 67 ILE cc_start: 0.9681 (OUTLIER) cc_final: 0.9411 (tp) REVERT: G 84 ARG cc_start: 0.8629 (OUTLIER) cc_final: 0.8214 (tpt170) REVERT: G 123 GLN cc_start: 0.9046 (pm20) cc_final: 0.8716 (pp30) REVERT: G 126 SER cc_start: 0.9353 (m) cc_final: 0.9011 (p) REVERT: G 142 LEU cc_start: 0.9526 (OUTLIER) cc_final: 0.9325 (mm) REVERT: G 246 MET cc_start: 0.9676 (ttp) cc_final: 0.9407 (ttp) REVERT: H 1 MET cc_start: 0.8691 (ppp) cc_final: 0.8440 (ppp) REVERT: H 7 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.6411 (tm-30) REVERT: H 8 GLN cc_start: 0.8826 (mm-40) cc_final: 0.8135 (mm-40) REVERT: H 9 GLN cc_start: 0.8560 (mm-40) cc_final: 0.7704 (mm-40) REVERT: H 34 LEU cc_start: 0.9494 (tp) cc_final: 0.9169 (tp) REVERT: H 42 ASP cc_start: 0.9045 (t0) cc_final: 0.8777 (t0) REVERT: H 54 LYS cc_start: 0.9237 (mtmt) cc_final: 0.8585 (mttt) REVERT: H 90 MET cc_start: 0.9052 (mtp) cc_final: 0.8316 (mtp) REVERT: H 113 GLU cc_start: 0.8640 (tt0) cc_final: 0.8062 (tm-30) REVERT: H 143 GLU cc_start: 0.9222 (tt0) cc_final: 0.8843 (tm-30) REVERT: H 144 ILE cc_start: 0.9741 (tt) cc_final: 0.9042 (mp) REVERT: H 152 GLU cc_start: 0.9327 (mp0) cc_final: 0.9124 (mm-30) REVERT: H 153 ASP cc_start: 0.9028 (m-30) cc_final: 0.8376 (p0) REVERT: H 176 LEU cc_start: 0.8378 (OUTLIER) cc_final: 0.8017 (mm) REVERT: I 3 ARG cc_start: 0.9123 (mmm160) cc_final: 0.8273 (mmm160) REVERT: I 7 LYS cc_start: 0.8978 (pttp) cc_final: 0.8341 (ptpt) REVERT: I 14 ARG cc_start: 0.9033 (ttt90) cc_final: 0.8772 (ttt90) REVERT: I 17 ASP cc_start: 0.6690 (m-30) cc_final: 0.6143 (m-30) REVERT: I 97 ASN cc_start: 0.8393 (m-40) cc_final: 0.8127 (m110) REVERT: I 103 ASN cc_start: 0.8877 (m-40) cc_final: 0.8044 (t0) REVERT: I 107 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8377 (mm-30) REVERT: I 125 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8616 (pp20) REVERT: J 25 GLU cc_start: 0.8536 (pm20) cc_final: 0.8074 (pp20) REVERT: J 65 ILE cc_start: 0.8833 (OUTLIER) cc_final: 0.8414 (pt) REVERT: J 88 GLU cc_start: 0.9418 (mt-10) cc_final: 0.8978 (tm-30) REVERT: J 89 TYR cc_start: 0.8575 (m-10) cc_final: 0.8333 (m-10) REVERT: J 108 GLU cc_start: 0.9156 (tp30) cc_final: 0.8850 (tp30) REVERT: J 157 GLU cc_start: 0.9543 (tt0) cc_final: 0.9296 (tm-30) REVERT: L 37 ASN cc_start: 0.9199 (m110) cc_final: 0.8981 (m110) REVERT: L 114 GLN cc_start: 0.9456 (mm110) cc_final: 0.9220 (mm110) REVERT: L 160 GLN cc_start: 0.9191 (mm-40) cc_final: 0.8463 (mm-40) REVERT: M 8 LYS cc_start: 0.9430 (OUTLIER) cc_final: 0.9202 (pptt) REVERT: M 23 ILE cc_start: 0.9684 (mm) cc_final: 0.9475 (tt) REVERT: M 37 GLU cc_start: 0.8478 (tp30) cc_final: 0.8006 (mm-30) REVERT: M 56 GLN cc_start: 0.9320 (pt0) cc_final: 0.8912 (pp30) REVERT: M 116 GLU cc_start: 0.9156 (mt-10) cc_final: 0.8495 (mt-10) REVERT: N 11 GLN cc_start: 0.9513 (tp40) cc_final: 0.9132 (tp40) REVERT: N 17 ASP cc_start: 0.8875 (p0) cc_final: 0.8602 (p0) REVERT: N 23 GLN cc_start: 0.9078 (tm-30) cc_final: 0.8657 (pp30) REVERT: N 32 GLN cc_start: 0.9368 (mm-40) cc_final: 0.8858 (mm-40) REVERT: N 46 ASP cc_start: 0.9009 (p0) cc_final: 0.8115 (m-30) REVERT: N 57 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.8345 (mt0) REVERT: N 95 GLN cc_start: 0.9177 (mm-40) cc_final: 0.8793 (mp10) REVERT: N 101 THR cc_start: 0.9700 (m) cc_final: 0.9389 (p) REVERT: N 104 GLU cc_start: 0.8428 (mt-10) cc_final: 0.8207 (mp0) REVERT: N 136 ASP cc_start: 0.9563 (t0) cc_final: 0.8984 (t0) REVERT: N 142 ILE cc_start: 0.9670 (mm) cc_final: 0.9375 (mt) REVERT: Q 44 PHE cc_start: 0.9572 (t80) cc_final: 0.9360 (t80) REVERT: Q 145 ASN cc_start: 0.8978 (t0) cc_final: 0.8630 (t0) REVERT: R 27 ASN cc_start: 0.9560 (OUTLIER) cc_final: 0.8882 (p0) REVERT: R 28 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8549 (mm-30) REVERT: R 68 GLN cc_start: 0.9065 (tp40) cc_final: 0.8656 (tp-100) REVERT: R 71 ARG cc_start: 0.9481 (OUTLIER) cc_final: 0.9219 (mmm-85) REVERT: R 86 GLU cc_start: 0.8794 (tp30) cc_final: 0.8521 (tp30) REVERT: R 104 ARG cc_start: 0.9019 (OUTLIER) cc_final: 0.8308 (ptp90) REVERT: R 126 GLU cc_start: 0.9336 (mt-10) cc_final: 0.8946 (mt-10) REVERT: R 144 GLN cc_start: 0.9528 (mm-40) cc_final: 0.9294 (tm-30) REVERT: R 148 ASP cc_start: 0.9230 (m-30) cc_final: 0.8551 (m-30) REVERT: R 152 GLU cc_start: 0.9289 (mm-30) cc_final: 0.8362 (pp20) REVERT: S 8 GLN cc_start: 0.9119 (tt0) cc_final: 0.8809 (tt0) REVERT: S 10 ILE cc_start: 0.9352 (mp) cc_final: 0.8902 (tp) REVERT: S 78 TRP cc_start: 0.8406 (t60) cc_final: 0.7921 (t-100) REVERT: S 90 MET cc_start: 0.9163 (ttm) cc_final: 0.8817 (tpp) REVERT: S 124 LEU cc_start: 0.9518 (mp) cc_final: 0.9038 (mp) REVERT: T 79 MET cc_start: 0.6495 (OUTLIER) cc_final: 0.6189 (mmm) REVERT: T 101 CYS cc_start: 0.8960 (m) cc_final: 0.8450 (m) REVERT: T 103 GLN cc_start: 0.8055 (pm20) cc_final: 0.7449 (pm20) REVERT: T 104 GLU cc_start: 0.9612 (pp20) cc_final: 0.8867 (pm20) REVERT: T 105 PHE cc_start: 0.8820 (t80) cc_final: 0.8494 (t80) REVERT: T 127 GLN cc_start: 0.8555 (tm-30) cc_final: 0.8116 (tm-30) REVERT: U 109 GLN cc_start: 0.8350 (mp10) cc_final: 0.8122 (mp10) REVERT: V 23 MET cc_start: 0.9328 (ptt) cc_final: 0.9046 (ptp) REVERT: V 32 ARG cc_start: 0.8932 (mmm160) cc_final: 0.8454 (mmp80) REVERT: V 59 MET cc_start: 0.9258 (mmm) cc_final: 0.9017 (mmm) REVERT: V 74 MET cc_start: 0.9186 (ptt) cc_final: 0.8893 (ptm) REVERT: V 89 ASP cc_start: 0.9018 (OUTLIER) cc_final: 0.8598 (p0) REVERT: V 97 ASP cc_start: 0.8532 (p0) cc_final: 0.8280 (p0) REVERT: W 1 MET cc_start: 0.7561 (mtp) cc_final: 0.6747 (ttm) REVERT: W 135 PHE cc_start: 0.8445 (t80) cc_final: 0.8034 (t80) REVERT: X 28 THR cc_start: 0.9510 (OUTLIER) cc_final: 0.9228 (t) REVERT: X 65 GLN cc_start: 0.9429 (mt0) cc_final: 0.9149 (mt0) REVERT: X 84 PHE cc_start: 0.9510 (m-80) cc_final: 0.9082 (m-10) REVERT: X 137 ASN cc_start: 0.9276 (m110) cc_final: 0.8941 (m-40) REVERT: a 58 MET cc_start: 0.8707 (ptp) cc_final: 0.8356 (ptp) REVERT: a 131 SER cc_start: 0.9035 (OUTLIER) cc_final: 0.8432 (t) REVERT: b 1 MET cc_start: 0.7372 (tpt) cc_final: 0.7000 (tmm) REVERT: b 47 MET cc_start: 0.9150 (mtm) cc_final: 0.8877 (mtt) REVERT: b 151 GLU cc_start: 0.8454 (mm-30) cc_final: 0.8159 (mm-30) REVERT: b 171 LEU cc_start: 0.9752 (mm) cc_final: 0.9535 (mp) REVERT: b 173 CYS cc_start: 0.9299 (t) cc_final: 0.8846 (p) REVERT: b 232 MET cc_start: 0.8715 (mmm) cc_final: 0.8217 (mmm) REVERT: b 238 GLN cc_start: 0.9248 (OUTLIER) cc_final: 0.8891 (pm20) REVERT: b 487 ASP cc_start: 0.9143 (t70) cc_final: 0.8832 (m-30) REVERT: b 509 ASN cc_start: 0.9177 (OUTLIER) cc_final: 0.8813 (p0) REVERT: b 519 MET cc_start: 0.8230 (mtp) cc_final: 0.7969 (tpp) REVERT: b 605 MET cc_start: 0.9448 (mtp) cc_final: 0.9121 (mmt) REVERT: b 608 MET cc_start: 0.9040 (mmm) cc_final: 0.8455 (mtt) REVERT: b 619 GLN cc_start: 0.8854 (mt0) cc_final: 0.8616 (mt0) REVERT: c 99 ASP cc_start: 0.9180 (p0) cc_final: 0.8745 (p0) REVERT: d 35 GLU cc_start: 0.9247 (mm-30) cc_final: 0.8736 (mm-30) REVERT: d 44 MET cc_start: 0.9393 (mmt) cc_final: 0.9114 (mmm) REVERT: d 54 GLU cc_start: 0.9255 (pm20) cc_final: 0.9035 (pm20) REVERT: d 81 GLU cc_start: 0.9177 (mp0) cc_final: 0.8933 (mp0) REVERT: d 94 GLU cc_start: 0.8584 (mp0) cc_final: 0.8313 (mp0) REVERT: e 4 LEU cc_start: 0.9292 (tp) cc_final: 0.8888 (mt) REVERT: e 35 GLN cc_start: 0.9486 (mm110) cc_final: 0.9105 (tp40) REVERT: e 66 LEU cc_start: 0.9434 (mt) cc_final: 0.9082 (mt) REVERT: f 12 LYS cc_start: 0.9230 (mmmm) cc_final: 0.8810 (mmmt) REVERT: f 14 LEU cc_start: 0.9603 (mm) cc_final: 0.9256 (mm) REVERT: f 31 LYS cc_start: 0.9422 (tptp) cc_final: 0.9052 (tptp) REVERT: f 42 GLN cc_start: 0.9434 (mm110) cc_final: 0.9076 (mm110) REVERT: f 70 LYS cc_start: 0.9128 (ptpp) cc_final: 0.8689 (ptmm) REVERT: g 3 GLN cc_start: 0.8425 (tt0) cc_final: 0.7871 (tt0) REVERT: g 30 LEU cc_start: 0.9471 (mt) cc_final: 0.9083 (mp) REVERT: g 52 GLN cc_start: 0.9293 (OUTLIER) cc_final: 0.9001 (pm20) REVERT: g 87 GLU cc_start: 0.9416 (mt-10) cc_final: 0.9129 (mm-30) REVERT: g 97 GLU cc_start: 0.9439 (tp30) cc_final: 0.8953 (tp30) REVERT: h 96 GLU cc_start: 0.8951 (mt-10) cc_final: 0.8598 (mt-10) REVERT: h 99 GLN cc_start: 0.9543 (tp40) cc_final: 0.9320 (tp-100) REVERT: h 108 GLN cc_start: 0.9223 (mt0) cc_final: 0.8995 (mt0) REVERT: i 88 GLU cc_start: 0.8730 (tp30) cc_final: 0.8033 (tp30) REVERT: j 36 SER cc_start: 0.9475 (t) cc_final: 0.9152 (p) REVERT: k 10 GLN cc_start: 0.9587 (tt0) cc_final: 0.9173 (pt0) REVERT: k 52 TYR cc_start: 0.9328 (m-80) cc_final: 0.8861 (m-80) REVERT: k 73 LEU cc_start: 0.9320 (mp) cc_final: 0.8964 (tt) REVERT: l 12 LYS cc_start: 0.9566 (mtpp) cc_final: 0.9179 (mmtt) REVERT: l 30 ARG cc_start: 0.9493 (OUTLIER) cc_final: 0.8770 (mpp80) REVERT: m 63 ASP cc_start: 0.9065 (t0) cc_final: 0.8851 (t0) REVERT: m 255 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8737 (tt) REVERT: m 301 GLN cc_start: 0.8795 (tt0) cc_final: 0.8533 (pt0) REVERT: m 308 GLN cc_start: 0.9363 (tm-30) cc_final: 0.8937 (pt0) REVERT: m 317 SER cc_start: 0.9474 (m) cc_final: 0.8912 (p) REVERT: m 443 GLU cc_start: 0.9161 (mm-30) cc_final: 0.8658 (mp0) REVERT: n 1 MET cc_start: 0.8570 (mmm) cc_final: 0.8326 (tpt) REVERT: n 64 TYR cc_start: 0.8881 (OUTLIER) cc_final: 0.8604 (m-10) REVERT: n 103 LYS cc_start: 0.4307 (mttt) cc_final: 0.3976 (mttt) REVERT: n 132 ILE cc_start: 0.9775 (tt) cc_final: 0.9530 (mt) REVERT: n 404 MET cc_start: 0.7218 (mpt) cc_final: 0.6220 (mmt) REVERT: p 29 LEU cc_start: 0.9610 (mm) cc_final: 0.9239 (mt) REVERT: p 32 GLN cc_start: 0.9235 (mt0) cc_final: 0.8682 (mp10) REVERT: r 131 GLU cc_start: 0.9210 (pp20) cc_final: 0.8866 (pt0) REVERT: r 168 MET cc_start: 0.8663 (OUTLIER) cc_final: 0.8427 (tpp) REVERT: r 169 GLU cc_start: 0.8939 (pt0) cc_final: 0.8182 (tt0) REVERT: r 171 ILE cc_start: 0.8688 (tt) cc_final: 0.8161 (mp) REVERT: r 179 GLN cc_start: 0.8635 (mp10) cc_final: 0.8274 (mp10) REVERT: r 186 HIS cc_start: 0.9268 (t-90) cc_final: 0.9024 (t70) REVERT: r 230 MET cc_start: 0.8931 (mmm) cc_final: 0.8593 (mmm) REVERT: r 248 GLU cc_start: 0.8760 (tp30) cc_final: 0.8264 (tm-30) REVERT: s 7 GLN cc_start: 0.8762 (mp10) cc_final: 0.8436 (pm20) REVERT: s 8 SER cc_start: 0.9495 (p) cc_final: 0.9033 (t) REVERT: s 56 TYR cc_start: 0.8531 (m-80) cc_final: 0.7578 (m-10) REVERT: s 63 GLU cc_start: 0.9383 (mt-10) cc_final: 0.9069 (mt-10) REVERT: s 69 MET cc_start: 0.8505 (tmm) cc_final: 0.8226 (tmm) REVERT: u 4 TYR cc_start: 0.9120 (m-80) cc_final: 0.8515 (m-80) REVERT: u 7 HIS cc_start: 0.8943 (t70) cc_final: 0.8450 (t70) REVERT: u 45 ASN cc_start: 0.9209 (t0) cc_final: 0.8662 (t0) REVERT: u 73 GLN cc_start: 0.9110 (mt0) cc_final: 0.8486 (mp10) REVERT: u 82 ASN cc_start: 0.8424 (t0) cc_final: 0.7887 (t0) REVERT: u 119 ASP cc_start: 0.8387 (t0) cc_final: 0.8139 (t0) REVERT: u 123 ASP cc_start: 0.8999 (m-30) cc_final: 0.8765 (m-30) REVERT: u 143 ARG cc_start: 0.8832 (mtp180) cc_final: 0.8574 (mtp180) REVERT: v 46 MET cc_start: 0.9551 (ttp) cc_final: 0.9178 (tmm) REVERT: v 113 MET cc_start: 0.8716 (mpp) cc_final: 0.7832 (mpp) REVERT: v 117 MET cc_start: 0.8840 (mtm) cc_final: 0.8490 (mtm) REVERT: v 191 GLN cc_start: 0.9243 (tm-30) cc_final: 0.8945 (tm-30) REVERT: v 206 LEU cc_start: 0.9251 (mp) cc_final: 0.8966 (mp) REVERT: v 277 MET cc_start: 0.8792 (mmm) cc_final: 0.8377 (tmm) REVERT: v 286 GLN cc_start: 0.9370 (OUTLIER) cc_final: 0.9011 (mt0) REVERT: v 290 MET cc_start: 0.8434 (OUTLIER) cc_final: 0.8158 (ttp) REVERT: w 83 GLN cc_start: 0.9386 (pt0) cc_final: 0.9171 (pm20) REVERT: w 91 GLN cc_start: 0.9360 (mt0) cc_final: 0.9076 (mp10) REVERT: w 148 LYS cc_start: 0.9191 (mtpp) cc_final: 0.8870 (mmmt) REVERT: w 199 MET cc_start: 0.9595 (mmm) cc_final: 0.9326 (tpp) REVERT: x 18 LEU cc_start: 0.9259 (mt) cc_final: 0.8891 (pp) REVERT: x 139 ILE cc_start: 0.9249 (mt) cc_final: 0.9019 (mp) REVERT: x 159 MET cc_start: 0.8610 (OUTLIER) cc_final: 0.8237 (ppp) REVERT: x 383 MET cc_start: 0.9201 (mtm) cc_final: 0.7749 (ptp) REVERT: x 398 MET cc_start: 0.9192 (mtt) cc_final: 0.8664 (mtm) REVERT: x 440 PHE cc_start: 0.9506 (m-10) cc_final: 0.8905 (m-80) REVERT: x 480 VAL cc_start: 0.9203 (OUTLIER) cc_final: 0.8949 (p) REVERT: x 493 ASP cc_start: 0.8805 (t70) cc_final: 0.8328 (t0) REVERT: x 509 MET cc_start: 0.9385 (OUTLIER) cc_final: 0.8989 (tpp) REVERT: y 18 LYS cc_start: 0.8976 (tppt) cc_final: 0.8366 (tppt) REVERT: y 23 TYR cc_start: 0.8700 (p90) cc_final: 0.7871 (p90) REVERT: y 141 THR cc_start: 0.9056 (OUTLIER) cc_final: 0.8588 (t) REVERT: 4 104 TRP cc_start: 0.9316 (t-100) cc_final: 0.8542 (t-100) REVERT: 4 197 LEU cc_start: 0.9324 (tt) cc_final: 0.9087 (pp) REVERT: 4 323 MET cc_start: 0.8713 (mmm) cc_final: 0.7847 (mmm) REVERT: 4 366 GLN cc_start: 0.8248 (tm-30) cc_final: 0.7721 (tm-30) REVERT: 4 410 GLN cc_start: 0.9219 (pt0) cc_final: 0.8978 (pp30) REVERT: 4 419 PHE cc_start: 0.8825 (m-10) cc_final: 0.8198 (m-80) REVERT: 5 66 ASP cc_start: 0.9459 (t0) cc_final: 0.9068 (p0) REVERT: LL 14 PHE cc_start: 0.8908 (t80) cc_final: 0.8595 (t80) REVERT: LL 36 GLN cc_start: 0.7422 (mm110) cc_final: 0.7220 (mm110) REVERT: LL 105 GLN cc_start: 0.9317 (tp40) cc_final: 0.8745 (pm20) REVERT: MM 237 MET cc_start: 0.6481 (OUTLIER) cc_final: 0.6019 (ppp) REVERT: MM 345 LYS cc_start: 0.8365 (OUTLIER) cc_final: 0.7975 (mmmt) REVERT: MM 562 LYS cc_start: 0.4694 (mmtt) cc_final: 0.4065 (mmmt) REVERT: MM 919 LEU cc_start: 0.7788 (OUTLIER) cc_final: 0.7566 (mt) REVERT: MM 1054 MET cc_start: 0.8745 (tpt) cc_final: 0.8490 (tpp) outliers start: 391 outliers final: 256 residues processed: 1544 average time/residue: 1.2831 time to fit residues: 3562.2688 Evaluate side-chains 1512 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 1222 time to evaluate : 9.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 LYS Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 87 VAL Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 108 LYS Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain D residue 43 LYS Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 120 THR Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 84 ARG Chi-restraints excluded: chain G residue 142 LEU Chi-restraints excluded: chain G residue 195 SER Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain H residue 7 GLU Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain I residue 27 THR Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 8 LYS Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 57 GLN Chi-restraints excluded: chain N residue 90 ASN Chi-restraints excluded: chain N residue 98 LEU Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 43 ILE Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 71 ARG Chi-restraints excluded: chain R residue 104 ARG Chi-restraints excluded: chain R residue 109 TYR Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 107 TYR Chi-restraints excluded: chain S residue 129 ILE Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 98 HIS Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain U residue 21 SER Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 14 SER Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 42 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 89 ASP Chi-restraints excluded: chain V residue 102 ILE Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 155 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain X residue 106 ASP Chi-restraints excluded: chain X residue 131 ASP Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain X residue 141 TYR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 91 ASN Chi-restraints excluded: chain Y residue 114 ASP Chi-restraints excluded: chain Z residue 5 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 118 ILE Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 85 LEU Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 178 VAL Chi-restraints excluded: chain b residue 186 CYS Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 238 GLN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 492 LYS Chi-restraints excluded: chain b residue 509 ASN Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 533 GLU Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain c residue 67 VAL Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 81 ASP Chi-restraints excluded: chain f residue 3 GLU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 80 VAL Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 110 GLU Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 44 ILE Chi-restraints excluded: chain h residue 53 CYS Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 20 MET Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 30 ARG Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 202 ILE Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain m residue 223 ASP Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain n residue 28 SER Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain n residue 157 ASN Chi-restraints excluded: chain n residue 248 LEU Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain p residue 58 SER Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 168 MET Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 252 ASP Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain s residue 2 ARG Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 66 ASP Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain u residue 112 MET Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 89 LEU Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain v residue 286 GLN Chi-restraints excluded: chain v residue 290 MET Chi-restraints excluded: chain v residue 298 ASP Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 71 LYS Chi-restraints excluded: chain w residue 94 ASP Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 159 MET Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 274 MET Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 479 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain x residue 509 MET Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 17 SER Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 46 ILE Chi-restraints excluded: chain y residue 71 LEU Chi-restraints excluded: chain y residue 141 THR Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 177 LEU Chi-restraints excluded: chain 4 residue 268 VAL Chi-restraints excluded: chain 4 residue 334 LEU Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 387 VAL Chi-restraints excluded: chain 4 residue 397 SER Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 543 LEU Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain 5 residue 79 LEU Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain KK residue 83 ASN Chi-restraints excluded: chain KK residue 87 ASN Chi-restraints excluded: chain KK residue 98 LYS Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain LL residue 88 ASP Chi-restraints excluded: chain LL residue 101 ASN Chi-restraints excluded: chain MM residue 223 THR Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 345 LYS Chi-restraints excluded: chain MM residue 461 ILE Chi-restraints excluded: chain MM residue 531 TRP Chi-restraints excluded: chain MM residue 703 ASN Chi-restraints excluded: chain MM residue 846 LEU Chi-restraints excluded: chain MM residue 919 LEU Chi-restraints excluded: chain MM residue 992 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 451 optimal weight: 10.0000 chunk 1209 optimal weight: 20.0000 chunk 265 optimal weight: 0.9980 chunk 788 optimal weight: 0.9980 chunk 331 optimal weight: 7.9990 chunk 1343 optimal weight: 9.9990 chunk 1115 optimal weight: 10.0000 chunk 622 optimal weight: 6.9990 chunk 111 optimal weight: 7.9990 chunk 444 optimal weight: 3.9990 chunk 705 optimal weight: 2.9990 overall best weight: 3.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 45 ASN F 25 GLN ** F 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 61 GLN L 106 GLN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 134 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 78 ASN b 509 ASN ** f 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 76 GLN ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 50 ASN ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 17 HIS w 63 ASN w 83 GLN ** w 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** MM 878 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8778 moved from start: 0.3534 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 167427 Z= 0.214 Angle : 0.638 13.807 242315 Z= 0.327 Chirality : 0.038 0.359 29815 Planarity : 0.004 0.084 18330 Dihedral : 23.754 179.960 63582 Min Nonbonded Distance : 1.828 Molprobity Statistics. All-atom Clashscore : 17.47 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.59 % Favored : 92.26 % Rotamer: Outliers : 3.65 % Allowed : 16.91 % Favored : 79.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % 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: -1.02 (0.08), residues: 10649 helix: 0.51 (0.08), residues: 4037 sheet: -0.50 (0.14), residues: 1273 loop : -1.70 (0.08), residues: 5339 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRPMM 531 HIS 0.010 0.001 HIS a 67 PHE 0.035 0.002 PHE J 163 TYR 0.037 0.002 TYR I 85 ARG 0.013 0.000 ARG X 138 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1701 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1364 time to evaluate : 9.459 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: A 10 LYS cc_start: 0.9579 (OUTLIER) cc_final: 0.9376 (tptm) REVERT: A 74 GLU cc_start: 0.8777 (mt-10) cc_final: 0.8016 (tt0) REVERT: A 76 PHE cc_start: 0.9119 (m-10) cc_final: 0.8756 (m-10) REVERT: A 133 TYR cc_start: 0.9040 (p90) cc_final: 0.7805 (p90) REVERT: B 25 ILE cc_start: 0.9424 (OUTLIER) cc_final: 0.8961 (mm) REVERT: B 137 TYR cc_start: 0.8630 (t80) cc_final: 0.8378 (t80) REVERT: B 182 GLN cc_start: 0.8971 (tt0) cc_final: 0.8147 (tm-30) REVERT: B 261 MET cc_start: 0.8890 (mmm) cc_final: 0.8542 (mmm) REVERT: B 276 THR cc_start: 0.9302 (m) cc_final: 0.8981 (p) REVERT: B 277 SER cc_start: 0.9462 (m) cc_final: 0.8888 (p) REVERT: B 319 ASN cc_start: 0.9079 (OUTLIER) cc_final: 0.8853 (t0) REVERT: B 323 MET cc_start: 0.8690 (ttp) cc_final: 0.8336 (tmm) REVERT: B 380 MET cc_start: 0.9280 (mmt) cc_final: 0.8755 (mmm) REVERT: C 90 PHE cc_start: 0.8705 (m-10) cc_final: 0.8469 (m-10) REVERT: C 94 CYS cc_start: 0.8857 (m) cc_final: 0.8309 (m) REVERT: C 99 MET cc_start: 0.9147 (ptt) cc_final: 0.8381 (ppp) REVERT: C 209 TYR cc_start: 0.9162 (p90) cc_final: 0.8654 (p90) REVERT: C 252 GLU cc_start: 0.9310 (tt0) cc_final: 0.9025 (tm-30) REVERT: C 255 PHE cc_start: 0.9499 (t80) cc_final: 0.9296 (t80) REVERT: D 62 CYS cc_start: 0.9500 (m) cc_final: 0.9166 (m) REVERT: D 135 VAL cc_start: 0.7511 (OUTLIER) cc_final: 0.7287 (t) REVERT: D 143 LYS cc_start: 0.9344 (ptpt) cc_final: 0.8802 (mttm) REVERT: D 206 GLN cc_start: 0.9512 (tt0) cc_final: 0.9143 (tp-100) REVERT: E 4 GLN cc_start: 0.9242 (tt0) cc_final: 0.8790 (tt0) REVERT: E 97 ASN cc_start: 0.9167 (t0) cc_final: 0.8556 (t0) REVERT: E 136 GLU cc_start: 0.9237 (tp30) cc_final: 0.8886 (tp30) REVERT: E 149 ILE cc_start: 0.9458 (mt) cc_final: 0.9243 (mt) REVERT: F 243 MET cc_start: 0.8810 (mtp) cc_final: 0.8479 (mtp) REVERT: G 67 ILE cc_start: 0.9685 (OUTLIER) cc_final: 0.9395 (tp) REVERT: G 78 PHE cc_start: 0.9233 (m-10) cc_final: 0.8976 (m-10) REVERT: G 84 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.7983 (tpt170) REVERT: G 123 GLN cc_start: 0.9023 (pm20) cc_final: 0.8703 (pp30) REVERT: G 126 SER cc_start: 0.9348 (m) cc_final: 0.9059 (p) REVERT: G 142 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.9195 (mm) REVERT: G 246 MET cc_start: 0.9663 (ttp) cc_final: 0.9302 (ttp) REVERT: H 7 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.7207 (tm-30) REVERT: H 8 GLN cc_start: 0.8821 (mm-40) cc_final: 0.8062 (mm-40) REVERT: H 9 GLN cc_start: 0.8681 (mm-40) cc_final: 0.8045 (mm-40) REVERT: H 34 LEU cc_start: 0.9500 (tp) cc_final: 0.9134 (tp) REVERT: H 42 ASP cc_start: 0.9041 (t0) cc_final: 0.8679 (t0) REVERT: H 54 LYS cc_start: 0.9271 (mtmt) cc_final: 0.8774 (mttt) REVERT: H 90 MET cc_start: 0.9005 (mtp) cc_final: 0.8504 (mtp) REVERT: H 94 TYR cc_start: 0.9460 (p90) cc_final: 0.8999 (p90) REVERT: H 113 GLU cc_start: 0.8658 (tt0) cc_final: 0.8050 (tm-30) REVERT: H 143 GLU cc_start: 0.9177 (tt0) cc_final: 0.8823 (tm-30) REVERT: H 144 ILE cc_start: 0.9733 (tt) cc_final: 0.9047 (mp) REVERT: H 153 ASP cc_start: 0.8987 (m-30) cc_final: 0.8376 (p0) REVERT: I 3 ARG cc_start: 0.9126 (mmm160) cc_final: 0.8198 (mmm160) REVERT: I 7 LYS cc_start: 0.8814 (pttp) cc_final: 0.8272 (ptpt) REVERT: I 14 ARG cc_start: 0.8957 (ttt90) cc_final: 0.8742 (ttt90) REVERT: I 16 ARG cc_start: 0.8804 (ttt90) cc_final: 0.8252 (tpt90) REVERT: I 17 ASP cc_start: 0.6783 (m-30) cc_final: 0.6209 (m-30) REVERT: I 23 ASN cc_start: 0.9211 (m110) cc_final: 0.8979 (p0) REVERT: I 56 LYS cc_start: 0.8620 (tttt) cc_final: 0.8288 (ttpt) REVERT: I 88 GLU cc_start: 0.9155 (pm20) cc_final: 0.8902 (pm20) REVERT: I 97 ASN cc_start: 0.8303 (m-40) cc_final: 0.8001 (m110) REVERT: I 103 ASN cc_start: 0.8897 (m-40) cc_final: 0.8240 (t0) REVERT: I 107 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8596 (mm-30) REVERT: I 125 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8621 (pp20) REVERT: J 25 GLU cc_start: 0.8554 (pm20) cc_final: 0.8158 (pp20) REVERT: J 88 GLU cc_start: 0.9394 (mt-10) cc_final: 0.9127 (tm-30) REVERT: J 89 TYR cc_start: 0.8498 (m-10) cc_final: 0.8296 (m-10) REVERT: J 108 GLU cc_start: 0.9207 (tp30) cc_final: 0.8939 (tp30) REVERT: L 12 ASN cc_start: 0.8678 (m-40) cc_final: 0.8409 (m-40) REVERT: L 37 ASN cc_start: 0.9189 (m110) cc_final: 0.8951 (m110) REVERT: L 114 GLN cc_start: 0.9419 (mm110) cc_final: 0.9172 (mm110) REVERT: L 160 GLN cc_start: 0.9287 (mm-40) cc_final: 0.8550 (mm-40) REVERT: M 37 GLU cc_start: 0.8546 (tp30) cc_final: 0.8061 (mm-30) REVERT: M 56 GLN cc_start: 0.9286 (pt0) cc_final: 0.8894 (pp30) REVERT: M 58 ILE cc_start: 0.9514 (tp) cc_final: 0.9243 (tp) REVERT: M 93 LYS cc_start: 0.9714 (OUTLIER) cc_final: 0.9333 (mtmm) REVERT: M 116 GLU cc_start: 0.9208 (mt-10) cc_final: 0.8593 (mt-10) REVERT: N 11 GLN cc_start: 0.9488 (tp40) cc_final: 0.9100 (tp40) REVERT: N 17 ASP cc_start: 0.8879 (p0) cc_final: 0.8568 (p0) REVERT: N 23 GLN cc_start: 0.9025 (tm-30) cc_final: 0.8637 (pp30) REVERT: N 32 GLN cc_start: 0.9337 (mm-40) cc_final: 0.8806 (mm-40) REVERT: N 46 ASP cc_start: 0.8950 (p0) cc_final: 0.8039 (m-30) REVERT: N 57 GLN cc_start: 0.8638 (OUTLIER) cc_final: 0.8309 (mt0) REVERT: N 101 THR cc_start: 0.9668 (m) cc_final: 0.9342 (p) REVERT: N 104 GLU cc_start: 0.8430 (mt-10) cc_final: 0.8130 (mp0) REVERT: N 136 ASP cc_start: 0.9541 (t0) cc_final: 0.8910 (t0) REVERT: N 142 ILE cc_start: 0.9653 (mm) cc_final: 0.9346 (mt) REVERT: O 48 PHE cc_start: 0.8370 (t80) cc_final: 0.7978 (t80) REVERT: P 97 ASN cc_start: 0.9432 (t160) cc_final: 0.9007 (t0) REVERT: P 120 ASN cc_start: 0.9045 (OUTLIER) cc_final: 0.8627 (p0) REVERT: Q 44 PHE cc_start: 0.9530 (t80) cc_final: 0.9320 (t80) REVERT: Q 145 ASN cc_start: 0.8935 (t0) cc_final: 0.8590 (t0) REVERT: R 27 ASN cc_start: 0.9546 (OUTLIER) cc_final: 0.8849 (p0) REVERT: R 28 GLU cc_start: 0.8695 (mm-30) cc_final: 0.8485 (mm-30) REVERT: R 68 GLN cc_start: 0.9025 (tp40) cc_final: 0.8664 (tp-100) REVERT: R 98 ARG cc_start: 0.9439 (OUTLIER) cc_final: 0.9211 (ttt-90) REVERT: R 104 ARG cc_start: 0.9000 (OUTLIER) cc_final: 0.8461 (ptp90) REVERT: R 126 GLU cc_start: 0.9293 (mt-10) cc_final: 0.8904 (mt-10) REVERT: R 144 GLN cc_start: 0.9533 (mm-40) cc_final: 0.9291 (tm-30) REVERT: R 148 ASP cc_start: 0.9243 (m-30) cc_final: 0.8616 (m-30) REVERT: R 152 GLU cc_start: 0.9285 (mm-30) cc_final: 0.8463 (pp20) REVERT: S 8 GLN cc_start: 0.8901 (tt0) cc_final: 0.8551 (tt0) REVERT: S 78 TRP cc_start: 0.8382 (t60) cc_final: 0.7870 (t-100) REVERT: S 90 MET cc_start: 0.9099 (ttm) cc_final: 0.8778 (tpp) REVERT: S 124 LEU cc_start: 0.9516 (mp) cc_final: 0.9000 (mp) REVERT: T 58 GLN cc_start: 0.8311 (mm-40) cc_final: 0.8055 (mp10) REVERT: T 79 MET cc_start: 0.6693 (OUTLIER) cc_final: 0.6288 (mmm) REVERT: T 103 GLN cc_start: 0.8022 (pm20) cc_final: 0.7575 (pm20) REVERT: T 104 GLU cc_start: 0.9570 (pp20) cc_final: 0.8831 (pm20) REVERT: T 105 PHE cc_start: 0.8696 (t80) cc_final: 0.8308 (t80) REVERT: T 127 GLN cc_start: 0.8534 (tm-30) cc_final: 0.8084 (tm-30) REVERT: T 128 LEU cc_start: 0.6930 (OUTLIER) cc_final: 0.6439 (pp) REVERT: V 23 MET cc_start: 0.9422 (ptt) cc_final: 0.9162 (ptp) REVERT: V 32 ARG cc_start: 0.8998 (mmm160) cc_final: 0.8577 (mmp80) REVERT: V 59 MET cc_start: 0.9378 (mmm) cc_final: 0.9093 (mmm) REVERT: V 74 MET cc_start: 0.9140 (ptt) cc_final: 0.8822 (ppp) REVERT: V 89 ASP cc_start: 0.8976 (OUTLIER) cc_final: 0.8562 (p0) REVERT: V 97 ASP cc_start: 0.8533 (p0) cc_final: 0.8267 (p0) REVERT: V 109 MET cc_start: 0.8835 (mmm) cc_final: 0.7830 (tpp) REVERT: W 1 MET cc_start: 0.7550 (mtp) cc_final: 0.6708 (ttm) REVERT: X 28 THR cc_start: 0.9524 (p) cc_final: 0.9229 (t) REVERT: X 65 GLN cc_start: 0.9425 (mt0) cc_final: 0.9122 (mt0) REVERT: X 84 PHE cc_start: 0.9472 (m-80) cc_final: 0.9078 (m-10) REVERT: X 130 TYR cc_start: 0.8518 (m-10) cc_final: 0.8299 (m-10) REVERT: X 137 ASN cc_start: 0.9297 (m110) cc_final: 0.8943 (m-40) REVERT: Y 30 LEU cc_start: 0.9579 (mt) cc_final: 0.9282 (mt) REVERT: a 58 MET cc_start: 0.8612 (ptp) cc_final: 0.8237 (ptp) REVERT: a 63 LYS cc_start: 0.9203 (tptm) cc_final: 0.8721 (tptp) REVERT: a 70 LYS cc_start: 0.9546 (ttmt) cc_final: 0.9335 (mtpp) REVERT: a 90 TYR cc_start: 0.9191 (m-80) cc_final: 0.8902 (m-80) REVERT: a 131 SER cc_start: 0.8959 (OUTLIER) cc_final: 0.8350 (t) REVERT: b 33 ILE cc_start: 0.9220 (pt) cc_final: 0.8989 (mm) REVERT: b 47 MET cc_start: 0.9139 (mtm) cc_final: 0.8738 (mtt) REVERT: b 55 GLU cc_start: 0.8627 (OUTLIER) cc_final: 0.8179 (pm20) REVERT: b 62 GLU cc_start: 0.9218 (mm-30) cc_final: 0.9015 (mm-30) REVERT: b 116 LEU cc_start: 0.9729 (tp) cc_final: 0.9485 (tp) REVERT: b 136 MET cc_start: 0.9383 (mtt) cc_final: 0.9137 (mtm) REVERT: b 151 GLU cc_start: 0.8494 (mm-30) cc_final: 0.7996 (mm-30) REVERT: b 171 LEU cc_start: 0.9721 (mm) cc_final: 0.9504 (mp) REVERT: b 173 CYS cc_start: 0.9370 (t) cc_final: 0.8719 (p) REVERT: b 232 MET cc_start: 0.8871 (mmm) cc_final: 0.8494 (mmm) REVERT: b 238 GLN cc_start: 0.9251 (OUTLIER) cc_final: 0.9026 (mp10) REVERT: b 369 ARG cc_start: 0.7498 (OUTLIER) cc_final: 0.7018 (tmm-80) REVERT: b 487 ASP cc_start: 0.9119 (t70) cc_final: 0.8800 (m-30) REVERT: b 503 MET cc_start: 0.9228 (mtm) cc_final: 0.8891 (mtm) REVERT: b 509 ASN cc_start: 0.9344 (OUTLIER) cc_final: 0.8819 (p0) REVERT: b 519 MET cc_start: 0.8161 (mtp) cc_final: 0.7745 (tpp) REVERT: b 585 GLN cc_start: 0.8394 (tt0) cc_final: 0.7846 (tt0) REVERT: b 588 ARG cc_start: 0.8976 (OUTLIER) cc_final: 0.8655 (ptt-90) REVERT: b 605 MET cc_start: 0.9448 (mtp) cc_final: 0.9207 (mtp) REVERT: b 608 MET cc_start: 0.9090 (mmm) cc_final: 0.8770 (mtt) REVERT: b 626 ASN cc_start: 0.8949 (m110) cc_final: 0.8649 (t0) REVERT: c 99 ASP cc_start: 0.9081 (p0) cc_final: 0.8623 (p0) REVERT: d 35 GLU cc_start: 0.9247 (mm-30) cc_final: 0.8726 (mm-30) REVERT: d 44 MET cc_start: 0.9252 (mmt) cc_final: 0.8984 (mmm) REVERT: d 54 GLU cc_start: 0.9237 (pm20) cc_final: 0.9014 (pm20) REVERT: d 81 GLU cc_start: 0.9220 (mp0) cc_final: 0.8926 (mp0) REVERT: d 86 LYS cc_start: 0.9218 (tptm) cc_final: 0.8869 (tmtt) REVERT: d 94 GLU cc_start: 0.8529 (mp0) cc_final: 0.8306 (mp0) REVERT: e 4 LEU cc_start: 0.9230 (tp) cc_final: 0.8909 (mt) REVERT: e 35 GLN cc_start: 0.9447 (mm110) cc_final: 0.9058 (tp40) REVERT: e 66 LEU cc_start: 0.9421 (mt) cc_final: 0.9094 (mt) REVERT: e 83 GLU cc_start: 0.8733 (mt-10) cc_final: 0.8491 (mt-10) REVERT: f 12 LYS cc_start: 0.9270 (mmmm) cc_final: 0.8745 (mmmt) REVERT: f 14 LEU cc_start: 0.9630 (mm) cc_final: 0.9342 (mm) REVERT: f 42 GLN cc_start: 0.9432 (mm110) cc_final: 0.9094 (mm110) REVERT: f 70 LYS cc_start: 0.9128 (ptpp) cc_final: 0.8707 (ptmm) REVERT: g 3 GLN cc_start: 0.8405 (tt0) cc_final: 0.8022 (tt0) REVERT: g 30 LEU cc_start: 0.9517 (mt) cc_final: 0.9203 (mp) REVERT: g 52 GLN cc_start: 0.9192 (OUTLIER) cc_final: 0.8952 (pm20) REVERT: g 61 GLN cc_start: 0.9322 (mt0) cc_final: 0.8661 (mt0) REVERT: g 87 GLU cc_start: 0.9397 (mt-10) cc_final: 0.9124 (mm-30) REVERT: g 97 GLU cc_start: 0.9455 (tp30) cc_final: 0.9237 (tp30) REVERT: h 62 GLN cc_start: 0.9508 (mm-40) cc_final: 0.9146 (mm-40) REVERT: h 108 GLN cc_start: 0.9205 (mt0) cc_final: 0.8974 (mt0) REVERT: j 36 SER cc_start: 0.9519 (t) cc_final: 0.9213 (p) REVERT: k 3 ARG cc_start: 0.9092 (ttm110) cc_final: 0.8641 (ttm110) REVERT: k 52 TYR cc_start: 0.9392 (m-80) cc_final: 0.8978 (m-80) REVERT: k 73 LEU cc_start: 0.9291 (mp) cc_final: 0.9001 (tt) REVERT: l 12 LYS cc_start: 0.9566 (mtpp) cc_final: 0.9209 (mmtt) REVERT: l 18 LYS cc_start: 0.9269 (mmtt) cc_final: 0.8981 (mmtp) REVERT: m 40 ASN cc_start: 0.9402 (m-40) cc_final: 0.9197 (m110) REVERT: m 63 ASP cc_start: 0.9043 (t0) cc_final: 0.8827 (t0) REVERT: m 246 MET cc_start: 0.9266 (mmm) cc_final: 0.8850 (mmm) REVERT: m 301 GLN cc_start: 0.8828 (tt0) cc_final: 0.8496 (pt0) REVERT: m 308 GLN cc_start: 0.9342 (tm-30) cc_final: 0.8893 (pt0) REVERT: m 317 SER cc_start: 0.9381 (m) cc_final: 0.8846 (p) REVERT: m 443 GLU cc_start: 0.9143 (mm-30) cc_final: 0.8654 (mp0) REVERT: n 1 MET cc_start: 0.8389 (mmm) cc_final: 0.8126 (tpt) REVERT: n 64 TYR cc_start: 0.8810 (OUTLIER) cc_final: 0.8606 (m-10) REVERT: n 74 GLU cc_start: 0.8673 (tp30) cc_final: 0.8267 (tp30) REVERT: n 103 LYS cc_start: 0.4140 (mttt) cc_final: 0.3869 (mttt) REVERT: n 404 MET cc_start: 0.7297 (mpt) cc_final: 0.6172 (mmt) REVERT: p 29 LEU cc_start: 0.9612 (mm) cc_final: 0.9195 (tp) REVERT: p 32 GLN cc_start: 0.9183 (mt0) cc_final: 0.8701 (mp10) REVERT: r 27 ARG cc_start: 0.9429 (mtp180) cc_final: 0.9147 (ttm110) REVERT: r 50 PHE cc_start: 0.9396 (t80) cc_final: 0.9167 (t80) REVERT: r 90 TYR cc_start: 0.8726 (p90) cc_final: 0.8249 (p90) REVERT: r 91 LEU cc_start: 0.9526 (mt) cc_final: 0.9173 (mt) REVERT: r 131 GLU cc_start: 0.9166 (pp20) cc_final: 0.8928 (pt0) REVERT: r 168 MET cc_start: 0.8705 (OUTLIER) cc_final: 0.8482 (tpp) REVERT: r 169 GLU cc_start: 0.8861 (pt0) cc_final: 0.8196 (tt0) REVERT: r 171 ILE cc_start: 0.8731 (tt) cc_final: 0.8384 (mp) REVERT: r 179 GLN cc_start: 0.8578 (mp10) cc_final: 0.8274 (mp10) REVERT: r 186 HIS cc_start: 0.9267 (t-90) cc_final: 0.9023 (t70) REVERT: r 230 MET cc_start: 0.8919 (mmm) cc_final: 0.8611 (mmm) REVERT: r 248 GLU cc_start: 0.8782 (tp30) cc_final: 0.8216 (tm-30) REVERT: s 7 GLN cc_start: 0.8811 (mp10) cc_final: 0.8539 (pm20) REVERT: s 8 SER cc_start: 0.9510 (p) cc_final: 0.9175 (t) REVERT: s 30 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8408 (mm-30) REVERT: s 56 TYR cc_start: 0.8551 (m-80) cc_final: 0.7748 (m-10) REVERT: s 63 GLU cc_start: 0.9351 (mt-10) cc_final: 0.9066 (mt-10) REVERT: s 69 MET cc_start: 0.8540 (tmm) cc_final: 0.8248 (tmm) REVERT: u 7 HIS cc_start: 0.9020 (t70) cc_final: 0.8625 (t70) REVERT: u 45 ASN cc_start: 0.9106 (t0) cc_final: 0.8607 (t0) REVERT: u 73 GLN cc_start: 0.9316 (mt0) cc_final: 0.8642 (mp10) REVERT: u 77 VAL cc_start: 0.7817 (OUTLIER) cc_final: 0.7491 (m) REVERT: u 82 ASN cc_start: 0.8414 (t0) cc_final: 0.7917 (t0) REVERT: u 143 ARG cc_start: 0.8842 (mtp180) cc_final: 0.8598 (mtp180) REVERT: v 46 MET cc_start: 0.9393 (ttp) cc_final: 0.9083 (tmm) REVERT: v 113 MET cc_start: 0.8662 (mpp) cc_final: 0.7783 (mpp) REVERT: v 117 MET cc_start: 0.8812 (mtm) cc_final: 0.8497 (mtt) REVERT: v 191 GLN cc_start: 0.9261 (tm-30) cc_final: 0.9023 (pp30) REVERT: v 206 LEU cc_start: 0.9237 (mp) cc_final: 0.8974 (mp) REVERT: v 225 GLU cc_start: 0.8978 (OUTLIER) cc_final: 0.8649 (tm-30) REVERT: v 277 MET cc_start: 0.8831 (mmm) cc_final: 0.8330 (tmm) REVERT: v 286 GLN cc_start: 0.9318 (OUTLIER) cc_final: 0.8986 (mt0) REVERT: v 290 MET cc_start: 0.8384 (mtm) cc_final: 0.8183 (ttp) REVERT: w 83 GLN cc_start: 0.9400 (OUTLIER) cc_final: 0.9122 (pm20) REVERT: w 91 GLN cc_start: 0.9351 (mt0) cc_final: 0.9042 (mp10) REVERT: w 142 VAL cc_start: 0.8685 (t) cc_final: 0.8401 (p) REVERT: w 148 LYS cc_start: 0.9164 (mtpp) cc_final: 0.8906 (mmmt) REVERT: w 199 MET cc_start: 0.9573 (mmm) cc_final: 0.9348 (mtt) REVERT: x 18 LEU cc_start: 0.9223 (mt) cc_final: 0.8902 (pp) REVERT: x 139 ILE cc_start: 0.9263 (mt) cc_final: 0.9031 (mp) REVERT: x 159 MET cc_start: 0.8470 (OUTLIER) cc_final: 0.8104 (ppp) REVERT: x 331 ASP cc_start: 0.8925 (p0) cc_final: 0.8608 (m-30) REVERT: x 383 MET cc_start: 0.9134 (mtm) cc_final: 0.8214 (ptp) REVERT: x 480 VAL cc_start: 0.9196 (OUTLIER) cc_final: 0.8927 (p) REVERT: x 493 ASP cc_start: 0.8768 (t70) cc_final: 0.8303 (t0) REVERT: x 509 MET cc_start: 0.9389 (mmp) cc_final: 0.8982 (tpp) REVERT: y 1 MET cc_start: 0.6771 (mmt) cc_final: 0.6327 (mpp) REVERT: y 18 LYS cc_start: 0.9027 (tppt) cc_final: 0.8542 (tppt) REVERT: y 23 TYR cc_start: 0.8648 (p90) cc_final: 0.7815 (p90) REVERT: 4 104 TRP cc_start: 0.9260 (t-100) cc_final: 0.8843 (t-100) REVERT: 4 321 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9099 (mt) REVERT: 4 366 GLN cc_start: 0.8202 (tm-30) cc_final: 0.7648 (tm-30) REVERT: 4 410 GLN cc_start: 0.9214 (pt0) cc_final: 0.8950 (pp30) REVERT: 4 419 PHE cc_start: 0.8742 (m-10) cc_final: 0.8131 (m-80) REVERT: 5 66 ASP cc_start: 0.9419 (t0) cc_final: 0.9010 (p0) REVERT: 5 99 MET cc_start: 0.7216 (tmm) cc_final: 0.6962 (tmm) REVERT: 5 107 MET cc_start: 0.9369 (tpp) cc_final: 0.8951 (tmm) REVERT: LL 14 PHE cc_start: 0.8899 (t80) cc_final: 0.8565 (t80) REVERT: LL 105 GLN cc_start: 0.9244 (tp40) cc_final: 0.8618 (pm20) REVERT: MM 237 MET cc_start: 0.6365 (OUTLIER) cc_final: 0.3674 (mpp) REVERT: MM 345 LYS cc_start: 0.8340 (OUTLIER) cc_final: 0.7737 (tptt) REVERT: MM 444 PHE cc_start: 0.9441 (t80) cc_final: 0.9126 (t80) REVERT: MM 540 MET cc_start: 0.8580 (mpp) cc_final: 0.8154 (mpp) REVERT: MM 919 LEU cc_start: 0.7786 (OUTLIER) cc_final: 0.7577 (mt) REVERT: MM 1054 MET cc_start: 0.8775 (tpt) cc_final: 0.8409 (tpp) outliers start: 337 outliers final: 213 residues processed: 1592 average time/residue: 1.2679 time to fit residues: 3623.2747 Evaluate side-chains 1509 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1260 time to evaluate : 9.272 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 LYS Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 161 ASP Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 87 VAL Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 108 LYS Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain D residue 135 VAL Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 120 THR Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 84 ARG Chi-restraints excluded: chain G residue 142 LEU Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain H residue 7 GLU Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain I residue 27 THR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 93 LYS Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 57 GLN Chi-restraints excluded: chain N residue 98 LEU Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 43 ILE Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 172 GLN Chi-restraints excluded: chain P residue 176 ILE Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 104 ARG Chi-restraints excluded: chain R residue 109 TYR Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 107 TYR Chi-restraints excluded: chain S residue 129 ILE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 98 HIS Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain U residue 21 SER Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 14 SER Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 89 ASP Chi-restraints excluded: chain V residue 102 ILE Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 187 LEU Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 106 ASP Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 37 LYS Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 91 ASN Chi-restraints excluded: chain Y residue 114 ASP Chi-restraints excluded: chain Z residue 5 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 150 LEU Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 186 CYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 238 GLN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 492 LYS Chi-restraints excluded: chain b residue 509 ASN Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 533 GLU Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 83 GLU Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 80 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 110 GLU Chi-restraints excluded: chain h residue 44 ILE Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain i residue 20 MET Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 31 THR Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 202 ILE Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain m residue 223 ASP Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 367 CYS Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain n residue 28 SER Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain n residue 157 ASN Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain n residue 375 ILE Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain p residue 58 SER Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 168 MET Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 2 ARG Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 66 ASP Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 72 MET Chi-restraints excluded: chain v residue 225 GLU Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain v residue 286 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 83 GLN Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 159 MET Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 274 MET Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 479 SER Chi-restraints excluded: chain x residue 480 VAL Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 17 SER Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 177 LEU Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 251 LEU Chi-restraints excluded: chain 4 residue 321 LEU Chi-restraints excluded: chain 4 residue 334 LEU Chi-restraints excluded: chain 4 residue 387 VAL Chi-restraints excluded: chain 4 residue 397 SER Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 543 LEU Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain KK residue 83 ASN Chi-restraints excluded: chain KK residue 87 ASN Chi-restraints excluded: chain KK residue 98 LYS Chi-restraints excluded: chain LL residue 7 ILE Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain LL residue 101 ASN Chi-restraints excluded: chain MM residue 223 THR Chi-restraints excluded: chain MM residue 227 THR Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 345 LYS Chi-restraints excluded: chain MM residue 461 ILE Chi-restraints excluded: chain MM residue 531 TRP Chi-restraints excluded: chain MM residue 846 LEU Chi-restraints excluded: chain MM residue 919 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 1295 optimal weight: 8.9990 chunk 151 optimal weight: 0.0040 chunk 765 optimal weight: 20.0000 chunk 981 optimal weight: 10.0000 chunk 760 optimal weight: 10.0000 chunk 1131 optimal weight: 20.0000 chunk 750 optimal weight: 9.9990 chunk 1338 optimal weight: 8.9990 chunk 837 optimal weight: 20.0000 chunk 816 optimal weight: 10.0000 chunk 618 optimal weight: 0.8980 overall best weight: 5.7798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 345 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 48 ASN L 129 ASN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 25 ASN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 509 ASN ** f 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 11 GLN l 50 ASN ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 164 ASN n 428 GLN r 49 GLN v 238 HIS w 83 GLN ** w 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** MM 772 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8800 moved from start: 0.3626 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.080 167427 Z= 0.342 Angle : 0.697 12.238 242315 Z= 0.357 Chirality : 0.041 0.350 29815 Planarity : 0.005 0.075 18330 Dihedral : 23.735 179.844 63580 Min Nonbonded Distance : 1.777 Molprobity Statistics. All-atom Clashscore : 20.75 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.55 % Favored : 91.29 % Rotamer: Outliers : 3.96 % Allowed : 17.59 % Favored : 78.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % Twisted General : 0.15 % 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: -1.05 (0.08), residues: 10649 helix: 0.51 (0.08), residues: 4038 sheet: -0.55 (0.14), residues: 1274 loop : -1.72 (0.08), residues: 5337 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRPMM 531 HIS 0.010 0.001 HIS a 67 PHE 0.052 0.002 PHE Q 96 TYR 0.042 0.002 TYR I 85 ARG 0.015 0.001 ARGLL 82 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1620 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 365 poor density : 1255 time to evaluate : 9.460 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: A 10 LYS cc_start: 0.9622 (OUTLIER) cc_final: 0.9387 (tptm) REVERT: A 60 LYS cc_start: 0.9182 (mtpt) cc_final: 0.8896 (ptpt) REVERT: A 74 GLU cc_start: 0.8690 (mt-10) cc_final: 0.7873 (tt0) REVERT: A 133 TYR cc_start: 0.9117 (p90) cc_final: 0.7981 (p90) REVERT: A 204 MET cc_start: 0.9363 (mtm) cc_final: 0.9127 (mtm) REVERT: B 25 ILE cc_start: 0.9441 (OUTLIER) cc_final: 0.9040 (mm) REVERT: B 182 GLN cc_start: 0.9044 (tt0) cc_final: 0.8193 (tm-30) REVERT: B 214 MET cc_start: 0.8783 (tpp) cc_final: 0.8578 (tpp) REVERT: B 220 VAL cc_start: 0.9474 (OUTLIER) cc_final: 0.9193 (p) REVERT: B 261 MET cc_start: 0.8978 (mmm) cc_final: 0.8666 (mmm) REVERT: B 276 THR cc_start: 0.9310 (m) cc_final: 0.8978 (p) REVERT: B 277 SER cc_start: 0.9465 (m) cc_final: 0.8905 (p) REVERT: B 323 MET cc_start: 0.8773 (ttp) cc_final: 0.8288 (tmm) REVERT: B 380 MET cc_start: 0.9353 (mmt) cc_final: 0.8874 (mmm) REVERT: C 93 MET cc_start: 0.9451 (pmm) cc_final: 0.8766 (pmm) REVERT: C 94 CYS cc_start: 0.8750 (m) cc_final: 0.7984 (m) REVERT: C 99 MET cc_start: 0.9162 (ptt) cc_final: 0.8399 (ppp) REVERT: C 209 TYR cc_start: 0.9222 (p90) cc_final: 0.8633 (p90) REVERT: C 252 GLU cc_start: 0.9321 (tt0) cc_final: 0.9001 (tm-30) REVERT: C 259 ASP cc_start: 0.9480 (m-30) cc_final: 0.8859 (p0) REVERT: D 62 CYS cc_start: 0.9496 (m) cc_final: 0.9025 (m) REVERT: D 135 VAL cc_start: 0.7552 (OUTLIER) cc_final: 0.7282 (t) REVERT: D 143 LYS cc_start: 0.9368 (ptpt) cc_final: 0.8819 (mttm) REVERT: D 206 GLN cc_start: 0.9507 (tt0) cc_final: 0.9138 (tp-100) REVERT: E 4 GLN cc_start: 0.9179 (tt0) cc_final: 0.8685 (tt0) REVERT: E 97 ASN cc_start: 0.9115 (t0) cc_final: 0.8570 (t0) REVERT: E 136 GLU cc_start: 0.9259 (tp30) cc_final: 0.8914 (tp30) REVERT: E 149 ILE cc_start: 0.9467 (mt) cc_final: 0.9250 (mt) REVERT: F 116 PHE cc_start: 0.9082 (m-80) cc_final: 0.8580 (m-80) REVERT: F 243 MET cc_start: 0.8843 (mtp) cc_final: 0.8545 (mtp) REVERT: G 62 LYS cc_start: 0.9639 (ttpt) cc_final: 0.9320 (ttpp) REVERT: G 67 ILE cc_start: 0.9671 (OUTLIER) cc_final: 0.9388 (tp) REVERT: G 78 PHE cc_start: 0.9317 (m-10) cc_final: 0.9036 (m-10) REVERT: G 84 ARG cc_start: 0.8669 (OUTLIER) cc_final: 0.8210 (tpt170) REVERT: G 123 GLN cc_start: 0.9056 (pm20) cc_final: 0.8739 (pp30) REVERT: G 126 SER cc_start: 0.9389 (m) cc_final: 0.9064 (p) REVERT: G 173 MET cc_start: 0.9016 (mmm) cc_final: 0.8803 (mmm) REVERT: G 224 ASP cc_start: 0.9436 (m-30) cc_final: 0.8992 (p0) REVERT: G 246 MET cc_start: 0.9672 (ttp) cc_final: 0.9328 (ttp) REVERT: H 7 GLU cc_start: 0.7665 (OUTLIER) cc_final: 0.6483 (tm-30) REVERT: H 8 GLN cc_start: 0.8861 (mm-40) cc_final: 0.8235 (mm-40) REVERT: H 9 GLN cc_start: 0.8801 (mm-40) cc_final: 0.7927 (mm-40) REVERT: H 34 LEU cc_start: 0.9546 (tp) cc_final: 0.9307 (tp) REVERT: H 42 ASP cc_start: 0.8922 (t0) cc_final: 0.8523 (t0) REVERT: H 54 LYS cc_start: 0.9253 (mtmt) cc_final: 0.8497 (mttt) REVERT: H 90 MET cc_start: 0.9047 (mtp) cc_final: 0.8209 (mtp) REVERT: H 94 TYR cc_start: 0.9405 (p90) cc_final: 0.8962 (p90) REVERT: H 113 GLU cc_start: 0.8642 (tt0) cc_final: 0.8038 (tm-30) REVERT: H 143 GLU cc_start: 0.9180 (tt0) cc_final: 0.8828 (tm-30) REVERT: H 144 ILE cc_start: 0.9707 (tt) cc_final: 0.9015 (mp) REVERT: I 3 ARG cc_start: 0.9138 (mmm160) cc_final: 0.8193 (mmm160) REVERT: I 7 LYS cc_start: 0.8879 (pttp) cc_final: 0.8290 (ptpt) REVERT: I 14 ARG cc_start: 0.9026 (ttt90) cc_final: 0.8805 (ttt90) REVERT: I 16 ARG cc_start: 0.8836 (ttt90) cc_final: 0.8274 (tpt90) REVERT: I 17 ASP cc_start: 0.6657 (m-30) cc_final: 0.6172 (m-30) REVERT: I 81 ARG cc_start: 0.8509 (ptp-110) cc_final: 0.8275 (ptp-110) REVERT: I 88 GLU cc_start: 0.9149 (pm20) cc_final: 0.8916 (pm20) REVERT: I 97 ASN cc_start: 0.8361 (m-40) cc_final: 0.8088 (m110) REVERT: I 103 ASN cc_start: 0.8882 (m-40) cc_final: 0.8234 (t0) REVERT: I 107 GLU cc_start: 0.9103 (mm-30) cc_final: 0.8546 (mm-30) REVERT: I 125 GLU cc_start: 0.8934 (mm-30) cc_final: 0.8618 (pp20) REVERT: J 25 GLU cc_start: 0.8660 (pm20) cc_final: 0.8214 (pp20) REVERT: J 88 GLU cc_start: 0.9312 (mt-10) cc_final: 0.9104 (tm-30) REVERT: J 108 GLU cc_start: 0.9200 (tp30) cc_final: 0.8886 (tp30) REVERT: L 12 ASN cc_start: 0.8752 (m-40) cc_final: 0.8493 (m-40) REVERT: L 37 ASN cc_start: 0.9209 (m110) cc_final: 0.8987 (m110) REVERT: L 114 GLN cc_start: 0.9458 (mm110) cc_final: 0.9197 (mm110) REVERT: L 160 GLN cc_start: 0.9244 (mm-40) cc_final: 0.8540 (mm-40) REVERT: M 28 SER cc_start: 0.9364 (OUTLIER) cc_final: 0.9078 (p) REVERT: M 37 GLU cc_start: 0.8463 (tp30) cc_final: 0.7873 (mm-30) REVERT: M 56 GLN cc_start: 0.9241 (pt0) cc_final: 0.8909 (pp30) REVERT: M 93 LYS cc_start: 0.9699 (OUTLIER) cc_final: 0.9327 (mtmm) REVERT: M 116 GLU cc_start: 0.9195 (mt-10) cc_final: 0.8595 (mt-10) REVERT: N 11 GLN cc_start: 0.9512 (tp40) cc_final: 0.9145 (tp40) REVERT: N 17 ASP cc_start: 0.8925 (p0) cc_final: 0.8625 (p0) REVERT: N 23 GLN cc_start: 0.9105 (tm-30) cc_final: 0.8677 (pp30) REVERT: N 32 GLN cc_start: 0.9365 (mm-40) cc_final: 0.8852 (mm-40) REVERT: N 46 ASP cc_start: 0.9016 (p0) cc_final: 0.8071 (m-30) REVERT: N 57 GLN cc_start: 0.8635 (OUTLIER) cc_final: 0.8282 (mt0) REVERT: N 95 GLN cc_start: 0.8888 (mp10) cc_final: 0.8590 (mp10) REVERT: N 101 THR cc_start: 0.9696 (m) cc_final: 0.9373 (p) REVERT: N 104 GLU cc_start: 0.8462 (mt-10) cc_final: 0.8186 (mp0) REVERT: N 136 ASP cc_start: 0.9552 (t0) cc_final: 0.8975 (t0) REVERT: N 142 ILE cc_start: 0.9679 (mm) cc_final: 0.9393 (mt) REVERT: O 48 PHE cc_start: 0.7989 (t80) cc_final: 0.7629 (t80) REVERT: P 97 ASN cc_start: 0.9463 (t160) cc_final: 0.9081 (t0) REVERT: Q 44 PHE cc_start: 0.9571 (t80) cc_final: 0.9367 (t80) REVERT: Q 145 ASN cc_start: 0.8957 (t0) cc_final: 0.8633 (t0) REVERT: R 27 ASN cc_start: 0.9545 (OUTLIER) cc_final: 0.8866 (p0) REVERT: R 28 GLU cc_start: 0.8722 (mm-30) cc_final: 0.8464 (mm-30) REVERT: R 98 ARG cc_start: 0.9451 (OUTLIER) cc_final: 0.9183 (ttt-90) REVERT: R 104 ARG cc_start: 0.9026 (OUTLIER) cc_final: 0.8469 (ptp90) REVERT: R 126 GLU cc_start: 0.9326 (mt-10) cc_final: 0.8924 (mt-10) REVERT: R 144 GLN cc_start: 0.9539 (mm-40) cc_final: 0.9287 (tm-30) REVERT: R 148 ASP cc_start: 0.9224 (m-30) cc_final: 0.8561 (m-30) REVERT: R 152 GLU cc_start: 0.9312 (mm-30) cc_final: 0.8461 (pp20) REVERT: S 27 MET cc_start: 0.9130 (mmm) cc_final: 0.8799 (tpt) REVERT: S 78 TRP cc_start: 0.8396 (t60) cc_final: 0.7828 (t-100) REVERT: S 90 MET cc_start: 0.9129 (ttm) cc_final: 0.8766 (tpp) REVERT: S 124 LEU cc_start: 0.9528 (mp) cc_final: 0.8833 (mp) REVERT: S 130 GLU cc_start: 0.8912 (pp20) cc_final: 0.8677 (pp20) REVERT: T 79 MET cc_start: 0.6797 (OUTLIER) cc_final: 0.6443 (mmm) REVERT: T 104 GLU cc_start: 0.9576 (pp20) cc_final: 0.8798 (pm20) REVERT: T 105 PHE cc_start: 0.8708 (t80) cc_final: 0.8290 (t80) REVERT: T 127 GLN cc_start: 0.8554 (tm-30) cc_final: 0.8118 (tm-30) REVERT: T 128 LEU cc_start: 0.6996 (OUTLIER) cc_final: 0.6511 (pp) REVERT: V 23 MET cc_start: 0.9353 (ptt) cc_final: 0.9112 (ptp) REVERT: V 32 ARG cc_start: 0.9006 (mmm160) cc_final: 0.8720 (mmp80) REVERT: V 59 MET cc_start: 0.9313 (mmm) cc_final: 0.9088 (mmm) REVERT: V 74 MET cc_start: 0.9225 (ptt) cc_final: 0.9007 (ptm) REVERT: V 89 ASP cc_start: 0.8999 (OUTLIER) cc_final: 0.8608 (p0) REVERT: V 97 ASP cc_start: 0.8511 (p0) cc_final: 0.8193 (p0) REVERT: V 109 MET cc_start: 0.8841 (mmm) cc_final: 0.8027 (tpp) REVERT: W 1 MET cc_start: 0.7571 (mtp) cc_final: 0.6838 (ttm) REVERT: X 28 THR cc_start: 0.9522 (OUTLIER) cc_final: 0.9228 (t) REVERT: X 84 PHE cc_start: 0.9515 (m-80) cc_final: 0.9108 (m-10) REVERT: X 137 ASN cc_start: 0.9338 (m110) cc_final: 0.9044 (m-40) REVERT: X 138 ARG cc_start: 0.9419 (mtp85) cc_final: 0.9043 (ttp-110) REVERT: Y 30 LEU cc_start: 0.9577 (mt) cc_final: 0.9234 (mt) REVERT: Y 37 LYS cc_start: 0.9738 (OUTLIER) cc_final: 0.9510 (mtmm) REVERT: a 58 MET cc_start: 0.8730 (ptp) cc_final: 0.8449 (ptp) REVERT: a 63 LYS cc_start: 0.9278 (tptm) cc_final: 0.8891 (tptp) REVERT: a 70 LYS cc_start: 0.9566 (ttmt) cc_final: 0.9349 (mtpp) REVERT: a 90 TYR cc_start: 0.9181 (m-80) cc_final: 0.8924 (m-80) REVERT: a 131 SER cc_start: 0.9028 (OUTLIER) cc_final: 0.8385 (t) REVERT: b 47 MET cc_start: 0.9185 (mtm) cc_final: 0.8930 (mtt) REVERT: b 55 GLU cc_start: 0.8689 (OUTLIER) cc_final: 0.8187 (pm20) REVERT: b 62 GLU cc_start: 0.9227 (mm-30) cc_final: 0.9005 (mm-30) REVERT: b 151 GLU cc_start: 0.8520 (mm-30) cc_final: 0.8032 (mm-30) REVERT: b 171 LEU cc_start: 0.9741 (mm) cc_final: 0.9528 (mp) REVERT: b 173 CYS cc_start: 0.9392 (t) cc_final: 0.8807 (p) REVERT: b 232 MET cc_start: 0.8992 (mmm) cc_final: 0.8549 (mmm) REVERT: b 238 GLN cc_start: 0.9245 (OUTLIER) cc_final: 0.8946 (pm20) REVERT: b 369 ARG cc_start: 0.7768 (OUTLIER) cc_final: 0.7213 (tmm-80) REVERT: b 487 ASP cc_start: 0.9102 (t70) cc_final: 0.8781 (m-30) REVERT: b 519 MET cc_start: 0.8181 (mtp) cc_final: 0.7715 (tpp) REVERT: b 585 GLN cc_start: 0.8463 (tt0) cc_final: 0.7909 (tt0) REVERT: b 588 ARG cc_start: 0.9041 (OUTLIER) cc_final: 0.8784 (ptt-90) REVERT: b 605 MET cc_start: 0.9452 (mtp) cc_final: 0.9216 (mtp) REVERT: b 608 MET cc_start: 0.9139 (mmm) cc_final: 0.8724 (mtm) REVERT: b 621 GLU cc_start: 0.8026 (tt0) cc_final: 0.7513 (tm-30) REVERT: c 99 ASP cc_start: 0.9133 (p0) cc_final: 0.8609 (p0) REVERT: d 35 GLU cc_start: 0.9249 (mm-30) cc_final: 0.8735 (mm-30) REVERT: d 54 GLU cc_start: 0.9275 (pm20) cc_final: 0.9057 (pm20) REVERT: d 81 GLU cc_start: 0.9320 (mp0) cc_final: 0.9087 (mp0) REVERT: d 86 LYS cc_start: 0.9213 (tptm) cc_final: 0.8963 (tmtt) REVERT: e 4 LEU cc_start: 0.9235 (tp) cc_final: 0.8914 (mt) REVERT: e 35 GLN cc_start: 0.9510 (mm110) cc_final: 0.9118 (tp40) REVERT: e 41 VAL cc_start: 0.9498 (m) cc_final: 0.9203 (p) REVERT: e 52 GLN cc_start: 0.9238 (mt0) cc_final: 0.8905 (mm-40) REVERT: e 66 LEU cc_start: 0.9422 (mt) cc_final: 0.9054 (mt) REVERT: e 83 GLU cc_start: 0.8748 (mt-10) cc_final: 0.8498 (mt-10) REVERT: f 10 LYS cc_start: 0.9101 (ptpp) cc_final: 0.8772 (ptmt) REVERT: f 12 LYS cc_start: 0.9281 (mmmm) cc_final: 0.8773 (mmmt) REVERT: f 14 LEU cc_start: 0.9633 (mm) cc_final: 0.9307 (mm) REVERT: f 42 GLN cc_start: 0.9471 (mm110) cc_final: 0.9135 (mm110) REVERT: f 70 LYS cc_start: 0.9139 (ptpp) cc_final: 0.8712 (ptmm) REVERT: g 3 GLN cc_start: 0.8420 (tt0) cc_final: 0.8032 (tt0) REVERT: g 30 LEU cc_start: 0.9527 (mt) cc_final: 0.9214 (mp) REVERT: g 52 GLN cc_start: 0.9300 (OUTLIER) cc_final: 0.9063 (pm20) REVERT: g 61 GLN cc_start: 0.9329 (mt0) cc_final: 0.8676 (mt0) REVERT: g 87 GLU cc_start: 0.9412 (mt-10) cc_final: 0.9127 (mm-30) REVERT: g 97 GLU cc_start: 0.9522 (tp30) cc_final: 0.9310 (tp30) REVERT: h 62 GLN cc_start: 0.9491 (mm-40) cc_final: 0.9247 (mm-40) REVERT: i 88 GLU cc_start: 0.8640 (tp30) cc_final: 0.8407 (tp30) REVERT: j 36 SER cc_start: 0.9484 (t) cc_final: 0.9175 (p) REVERT: k 73 LEU cc_start: 0.9342 (mp) cc_final: 0.8999 (tt) REVERT: l 19 GLN cc_start: 0.9331 (mt0) cc_final: 0.8530 (mm-40) REVERT: l 30 ARG cc_start: 0.9494 (mtp180) cc_final: 0.8825 (mpp80) REVERT: m 40 ASN cc_start: 0.9460 (m-40) cc_final: 0.9256 (m110) REVERT: m 63 ASP cc_start: 0.9086 (t0) cc_final: 0.8857 (t0) REVERT: m 246 MET cc_start: 0.9293 (mmm) cc_final: 0.8951 (mmm) REVERT: m 301 GLN cc_start: 0.8871 (tt0) cc_final: 0.8544 (pt0) REVERT: m 308 GLN cc_start: 0.9358 (tm-30) cc_final: 0.8930 (pt0) REVERT: m 443 GLU cc_start: 0.9165 (mm-30) cc_final: 0.8658 (mp0) REVERT: n 64 TYR cc_start: 0.8855 (OUTLIER) cc_final: 0.8635 (m-10) REVERT: n 132 ILE cc_start: 0.9687 (OUTLIER) cc_final: 0.9479 (mm) REVERT: n 404 MET cc_start: 0.7678 (mpt) cc_final: 0.6666 (mmt) REVERT: p 29 LEU cc_start: 0.9628 (mm) cc_final: 0.9135 (tp) REVERT: p 32 GLN cc_start: 0.9236 (mt0) cc_final: 0.8676 (mp10) REVERT: r 27 ARG cc_start: 0.9469 (mtp180) cc_final: 0.9200 (ttm110) REVERT: r 50 PHE cc_start: 0.9436 (t80) cc_final: 0.9209 (t80) REVERT: r 91 LEU cc_start: 0.9481 (mt) cc_final: 0.9044 (mt) REVERT: r 168 MET cc_start: 0.8649 (OUTLIER) cc_final: 0.8425 (tpp) REVERT: r 169 GLU cc_start: 0.8448 (pt0) cc_final: 0.7264 (tt0) REVERT: r 171 ILE cc_start: 0.8758 (tt) cc_final: 0.8329 (mp) REVERT: r 179 GLN cc_start: 0.8586 (mp10) cc_final: 0.8267 (mp10) REVERT: r 186 HIS cc_start: 0.9280 (t-90) cc_final: 0.9019 (t70) REVERT: r 230 MET cc_start: 0.8928 (mmm) cc_final: 0.8603 (mmm) REVERT: r 248 GLU cc_start: 0.8760 (tp30) cc_final: 0.8236 (tm-30) REVERT: s 7 GLN cc_start: 0.8916 (mp10) cc_final: 0.8647 (pm20) REVERT: s 8 SER cc_start: 0.9520 (p) cc_final: 0.9073 (t) REVERT: s 30 GLU cc_start: 0.9104 (mm-30) cc_final: 0.8458 (mm-30) REVERT: s 56 TYR cc_start: 0.8679 (m-80) cc_final: 0.7466 (m-10) REVERT: s 63 GLU cc_start: 0.9377 (mt-10) cc_final: 0.9095 (mt-10) REVERT: s 69 MET cc_start: 0.8412 (tmm) cc_final: 0.8109 (tmm) REVERT: u 7 HIS cc_start: 0.9075 (t70) cc_final: 0.8655 (t70) REVERT: u 45 ASN cc_start: 0.9129 (t0) cc_final: 0.8648 (t0) REVERT: u 73 GLN cc_start: 0.9211 (mt0) cc_final: 0.8563 (mp10) REVERT: u 77 VAL cc_start: 0.7934 (OUTLIER) cc_final: 0.7623 (m) REVERT: u 82 ASN cc_start: 0.8417 (t0) cc_final: 0.7948 (t0) REVERT: v 46 MET cc_start: 0.9495 (ttp) cc_final: 0.9142 (tmm) REVERT: v 87 MET cc_start: 0.8139 (mpp) cc_final: 0.7877 (mpp) REVERT: v 113 MET cc_start: 0.8489 (mpp) cc_final: 0.7689 (mpp) REVERT: v 117 MET cc_start: 0.8827 (mtm) cc_final: 0.8497 (mtm) REVERT: v 191 GLN cc_start: 0.9242 (tm-30) cc_final: 0.8938 (tm-30) REVERT: v 206 LEU cc_start: 0.9277 (mp) cc_final: 0.8993 (mp) REVERT: v 225 GLU cc_start: 0.8877 (OUTLIER) cc_final: 0.8642 (tm-30) REVERT: v 277 MET cc_start: 0.8873 (mmm) cc_final: 0.8351 (tmm) REVERT: v 286 GLN cc_start: 0.9330 (OUTLIER) cc_final: 0.9088 (mt0) REVERT: v 290 MET cc_start: 0.8434 (OUTLIER) cc_final: 0.8147 (ttp) REVERT: w 91 GLN cc_start: 0.9338 (mt0) cc_final: 0.9009 (mp10) REVERT: w 148 LYS cc_start: 0.9178 (mtpp) cc_final: 0.8922 (mmmt) REVERT: w 199 MET cc_start: 0.9564 (mmm) cc_final: 0.9250 (tpp) REVERT: x 18 LEU cc_start: 0.9178 (mt) cc_final: 0.8811 (pp) REVERT: x 139 ILE cc_start: 0.9256 (mt) cc_final: 0.9034 (mp) REVERT: x 159 MET cc_start: 0.8571 (OUTLIER) cc_final: 0.8205 (ppp) REVERT: x 374 MET cc_start: 0.7775 (tmm) cc_final: 0.7559 (tmm) REVERT: x 383 MET cc_start: 0.9226 (mtm) cc_final: 0.7730 (ptp) REVERT: x 398 MET cc_start: 0.9215 (mtt) cc_final: 0.8642 (mtm) REVERT: x 440 PHE cc_start: 0.9438 (m-10) cc_final: 0.8871 (m-80) REVERT: x 493 ASP cc_start: 0.8822 (t70) cc_final: 0.8351 (t0) REVERT: x 509 MET cc_start: 0.9385 (OUTLIER) cc_final: 0.8985 (tpp) REVERT: y 1 MET cc_start: 0.6917 (mmt) cc_final: 0.6456 (mpp) REVERT: y 18 LYS cc_start: 0.9003 (tppt) cc_final: 0.8469 (tppt) REVERT: y 23 TYR cc_start: 0.8649 (p90) cc_final: 0.7855 (p90) REVERT: y 141 THR cc_start: 0.9095 (OUTLIER) cc_final: 0.8639 (t) REVERT: 4 104 TRP cc_start: 0.9290 (t-100) cc_final: 0.8883 (t-100) REVERT: 4 323 MET cc_start: 0.9120 (mmm) cc_final: 0.8176 (mmm) REVERT: 4 366 GLN cc_start: 0.8229 (tm-30) cc_final: 0.7630 (tm-30) REVERT: 4 410 GLN cc_start: 0.9221 (pt0) cc_final: 0.8967 (pp30) REVERT: 4 419 PHE cc_start: 0.8804 (m-10) cc_final: 0.8231 (m-80) REVERT: 5 66 ASP cc_start: 0.9421 (t0) cc_final: 0.9015 (p0) REVERT: 5 99 MET cc_start: 0.7205 (tmm) cc_final: 0.6898 (tmm) REVERT: 5 107 MET cc_start: 0.9359 (tpp) cc_final: 0.9004 (tmm) REVERT: LL 14 PHE cc_start: 0.8876 (t80) cc_final: 0.8475 (t80) REVERT: LL 55 TYR cc_start: 0.7202 (t80) cc_final: 0.6969 (t80) REVERT: LL 105 GLN cc_start: 0.9241 (tp40) cc_final: 0.8561 (pm20) REVERT: MM 237 MET cc_start: 0.6484 (OUTLIER) cc_final: 0.3789 (mpp) REVERT: MM 345 LYS cc_start: 0.8354 (OUTLIER) cc_final: 0.7754 (tptt) REVERT: MM 444 PHE cc_start: 0.9411 (t80) cc_final: 0.9082 (t80) REVERT: MM 1054 MET cc_start: 0.8696 (tpt) cc_final: 0.8335 (tpp) outliers start: 365 outliers final: 274 residues processed: 1502 average time/residue: 1.2961 time to fit residues: 3503.9711 Evaluate side-chains 1518 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1208 time to evaluate : 8.362 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 LYS Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 86 GLN Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 161 ASP Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 72 VAL Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 87 VAL Chi-restraints excluded: chain B residue 161 LEU Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 108 LYS Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 152 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 135 VAL Chi-restraints excluded: chain E residue 18 LEU Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain F residue 120 THR Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 84 ARG Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain H residue 7 GLU Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain I residue 27 THR Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain J residue 65 ILE Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 23 ILE Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 93 LYS Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 57 GLN Chi-restraints excluded: chain N residue 98 LEU Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 43 ILE Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 52 LEU Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 172 GLN Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 104 ARG Chi-restraints excluded: chain R residue 109 TYR Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 107 TYR Chi-restraints excluded: chain S residue 129 ILE Chi-restraints excluded: chain T residue 61 THR Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain U residue 21 SER Chi-restraints excluded: chain U residue 38 ILE Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 14 SER Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 42 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 89 ASP Chi-restraints excluded: chain V residue 102 ILE Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 155 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain X residue 106 ASP Chi-restraints excluded: chain X residue 131 ASP Chi-restraints excluded: chain X residue 135 ILE Chi-restraints excluded: chain X residue 141 TYR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 37 LYS Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 55 GLU Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 91 ASN Chi-restraints excluded: chain Y residue 114 ASP Chi-restraints excluded: chain Z residue 5 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 138 ILE Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 106 GLU Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 186 CYS Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 238 GLN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 355 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 492 LYS Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 533 GLU Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain c residue 67 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 83 GLU Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 42 VAL Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 80 VAL Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 55 SER Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 110 GLU Chi-restraints excluded: chain h residue 44 ILE Chi-restraints excluded: chain h residue 53 CYS Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 20 MET Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain k residue 20 VAL Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 9 ILE Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 31 THR Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 28 ASN Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 202 ILE Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain m residue 223 ASP Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain n residue 28 SER Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain n residue 157 ASN Chi-restraints excluded: chain n residue 248 LEU Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain p residue 58 SER Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 168 MET Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain s residue 2 ARG Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 66 ASP Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain u residue 86 VAL Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 72 MET Chi-restraints excluded: chain v residue 225 GLU Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain v residue 286 GLN Chi-restraints excluded: chain v residue 290 MET Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 71 LYS Chi-restraints excluded: chain w residue 83 GLN Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 159 MET Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 509 MET Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 17 SER Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 41 GLU Chi-restraints excluded: chain y residue 71 LEU Chi-restraints excluded: chain y residue 141 THR Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain 4 residue 39 LEU Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 85 ASN Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 177 LEU Chi-restraints excluded: chain 4 residue 197 LEU Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 251 LEU Chi-restraints excluded: chain 4 residue 334 LEU Chi-restraints excluded: chain 4 residue 361 VAL Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 387 VAL Chi-restraints excluded: chain 4 residue 397 SER Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 543 LEU Chi-restraints excluded: chain 4 residue 568 LEU Chi-restraints excluded: chain KK residue 8 VAL Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain KK residue 83 ASN Chi-restraints excluded: chain KK residue 87 ASN Chi-restraints excluded: chain LL residue 7 ILE Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain LL residue 88 ASP Chi-restraints excluded: chain LL residue 101 ASN Chi-restraints excluded: chain MM residue 223 THR Chi-restraints excluded: chain MM residue 227 THR Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 345 LYS Chi-restraints excluded: chain MM residue 461 ILE Chi-restraints excluded: chain MM residue 531 TRP Chi-restraints excluded: chain MM residue 635 ILE Chi-restraints excluded: chain MM residue 703 ASN Chi-restraints excluded: chain MM residue 846 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 828 optimal weight: 0.9990 chunk 534 optimal weight: 2.9990 chunk 799 optimal weight: 9.9990 chunk 403 optimal weight: 5.9990 chunk 263 optimal weight: 5.9990 chunk 259 optimal weight: 9.9990 chunk 851 optimal weight: 0.8980 chunk 912 optimal weight: 10.0000 chunk 661 optimal weight: 9.9990 chunk 124 optimal weight: 0.9980 chunk 1052 optimal weight: 10.0000 overall best weight: 2.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 279 ASN B 345 ASN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 138 GLN ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 57 ASN ** w 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** LL 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8766 moved from start: 0.3861 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 167427 Z= 0.182 Angle : 0.636 14.058 242315 Z= 0.323 Chirality : 0.038 0.350 29815 Planarity : 0.004 0.072 18330 Dihedral : 23.664 179.902 63579 Min Nonbonded Distance : 1.822 Molprobity Statistics. All-atom Clashscore : 16.72 Ramachandran Plot: Outliers : 0.17 % Allowed : 7.20 % Favored : 92.63 % Rotamer: Outliers : 3.24 % Allowed : 18.62 % Favored : 78.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % 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: -0.86 (0.08), residues: 10649 helix: 0.67 (0.08), residues: 4037 sheet: -0.44 (0.14), residues: 1309 loop : -1.62 (0.08), residues: 5303 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRPMM 531 HIS 0.006 0.001 HIS a 67 PHE 0.037 0.001 PHE Q 96 TYR 0.030 0.001 TYR I 85 ARG 0.012 0.000 ARG k 3 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1637 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 1338 time to evaluate : 8.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 LYS cc_start: 0.9595 (OUTLIER) cc_final: 0.9381 (tptm) REVERT: A 60 LYS cc_start: 0.9189 (mtpt) cc_final: 0.8875 (ptmt) REVERT: A 74 GLU cc_start: 0.8721 (mt-10) cc_final: 0.7888 (tt0) REVERT: A 133 TYR cc_start: 0.9015 (p90) cc_final: 0.7776 (p90) REVERT: A 204 MET cc_start: 0.9345 (mtm) cc_final: 0.9110 (mtm) REVERT: B 25 ILE cc_start: 0.9422 (OUTLIER) cc_final: 0.9032 (mm) REVERT: B 182 GLN cc_start: 0.8943 (tt0) cc_final: 0.8172 (tm-30) REVERT: B 214 MET cc_start: 0.8719 (tpp) cc_final: 0.8500 (tpp) REVERT: B 220 VAL cc_start: 0.9416 (OUTLIER) cc_final: 0.9130 (p) REVERT: B 261 MET cc_start: 0.8909 (mmm) cc_final: 0.8606 (mmm) REVERT: B 276 THR cc_start: 0.9311 (m) cc_final: 0.9016 (p) REVERT: B 277 SER cc_start: 0.9499 (m) cc_final: 0.8939 (p) REVERT: B 323 MET cc_start: 0.8652 (ttp) cc_final: 0.8275 (tmm) REVERT: B 380 MET cc_start: 0.9253 (mmt) cc_final: 0.8743 (mmm) REVERT: C 94 CYS cc_start: 0.8900 (m) cc_final: 0.8377 (m) REVERT: C 99 MET cc_start: 0.9149 (ptt) cc_final: 0.8363 (ppp) REVERT: C 209 TYR cc_start: 0.9151 (p90) cc_final: 0.8670 (p90) REVERT: C 252 GLU cc_start: 0.9216 (tt0) cc_final: 0.8873 (tm-30) REVERT: C 330 TYR cc_start: 0.9578 (t80) cc_final: 0.9296 (t80) REVERT: D 62 CYS cc_start: 0.9473 (m) cc_final: 0.8986 (m) REVERT: D 143 LYS cc_start: 0.9350 (ptpt) cc_final: 0.8805 (mttm) REVERT: D 206 GLN cc_start: 0.9507 (tt0) cc_final: 0.9137 (tp-100) REVERT: E 4 GLN cc_start: 0.9168 (tt0) cc_final: 0.8752 (tt0) REVERT: E 61 ASN cc_start: 0.9491 (m-40) cc_final: 0.9093 (m-40) REVERT: E 97 ASN cc_start: 0.9164 (t0) cc_final: 0.8461 (t0) REVERT: E 136 GLU cc_start: 0.9239 (tp30) cc_final: 0.8877 (tp30) REVERT: E 149 ILE cc_start: 0.9503 (mt) cc_final: 0.9287 (mt) REVERT: F 130 ILE cc_start: 0.9285 (OUTLIER) cc_final: 0.9029 (mm) REVERT: F 131 GLU cc_start: 0.8389 (mm-30) cc_final: 0.8136 (mm-30) REVERT: F 243 MET cc_start: 0.8724 (mtp) cc_final: 0.8453 (mtp) REVERT: G 67 ILE cc_start: 0.9666 (OUTLIER) cc_final: 0.9368 (tp) REVERT: G 84 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.7989 (tpt170) REVERT: G 123 GLN cc_start: 0.9013 (pm20) cc_final: 0.8674 (pp30) REVERT: G 126 SER cc_start: 0.9347 (m) cc_final: 0.9064 (p) REVERT: G 173 MET cc_start: 0.8939 (mmm) cc_final: 0.8685 (mmm) REVERT: G 224 ASP cc_start: 0.9379 (m-30) cc_final: 0.8997 (p0) REVERT: G 246 MET cc_start: 0.9648 (ttp) cc_final: 0.9240 (ttp) REVERT: H 7 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7329 (tm-30) REVERT: H 8 GLN cc_start: 0.8833 (mm-40) cc_final: 0.8120 (mm-40) REVERT: H 9 GLN cc_start: 0.8727 (mm-40) cc_final: 0.8012 (mm-40) REVERT: H 34 LEU cc_start: 0.9523 (tp) cc_final: 0.9322 (tp) REVERT: H 42 ASP cc_start: 0.8906 (t0) cc_final: 0.8427 (t0) REVERT: H 52 LEU cc_start: 0.9040 (tt) cc_final: 0.8786 (tp) REVERT: H 54 LYS cc_start: 0.9258 (mtmt) cc_final: 0.8675 (mttt) REVERT: H 90 MET cc_start: 0.8996 (mtp) cc_final: 0.8127 (mtp) REVERT: H 113 GLU cc_start: 0.8634 (tt0) cc_final: 0.8009 (tm-30) REVERT: H 143 GLU cc_start: 0.9129 (tt0) cc_final: 0.8793 (tm-30) REVERT: H 144 ILE cc_start: 0.9729 (tt) cc_final: 0.9048 (mp) REVERT: H 152 GLU cc_start: 0.9217 (mp0) cc_final: 0.8804 (mm-30) REVERT: H 153 ASP cc_start: 0.8983 (m-30) cc_final: 0.8356 (p0) REVERT: H 177 ASP cc_start: 0.9066 (m-30) cc_final: 0.8835 (m-30) REVERT: I 3 ARG cc_start: 0.9128 (mmm160) cc_final: 0.8191 (mmm160) REVERT: I 7 LYS cc_start: 0.8774 (pttp) cc_final: 0.8190 (ptpt) REVERT: I 16 ARG cc_start: 0.8732 (ttt90) cc_final: 0.8500 (tpt170) REVERT: I 17 ASP cc_start: 0.6857 (m-30) cc_final: 0.6355 (m-30) REVERT: I 56 LYS cc_start: 0.8642 (tttt) cc_final: 0.8320 (ttpt) REVERT: I 81 ARG cc_start: 0.8541 (ptp-110) cc_final: 0.8318 (ptp-110) REVERT: I 97 ASN cc_start: 0.8281 (m-40) cc_final: 0.7936 (m110) REVERT: I 125 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8581 (pp20) REVERT: J 25 GLU cc_start: 0.8625 (pm20) cc_final: 0.8184 (pp20) REVERT: J 89 TYR cc_start: 0.8455 (m-10) cc_final: 0.8158 (m-10) REVERT: J 108 GLU cc_start: 0.9195 (tp30) cc_final: 0.8916 (tp30) REVERT: L 12 ASN cc_start: 0.8760 (m-40) cc_final: 0.8553 (m-40) REVERT: L 114 GLN cc_start: 0.9425 (mm110) cc_final: 0.9171 (mm110) REVERT: L 160 GLN cc_start: 0.9287 (mm-40) cc_final: 0.8631 (mm110) REVERT: M 28 SER cc_start: 0.9288 (OUTLIER) cc_final: 0.9006 (p) REVERT: M 37 GLU cc_start: 0.8505 (tp30) cc_final: 0.7985 (mm-30) REVERT: M 56 GLN cc_start: 0.9282 (pt0) cc_final: 0.8961 (pp30) REVERT: M 58 ILE cc_start: 0.9511 (tp) cc_final: 0.9241 (tp) REVERT: M 93 LYS cc_start: 0.9717 (OUTLIER) cc_final: 0.9372 (mtmm) REVERT: M 116 GLU cc_start: 0.9200 (mt-10) cc_final: 0.8597 (mt-10) REVERT: N 11 GLN cc_start: 0.9496 (tp40) cc_final: 0.9145 (tp40) REVERT: N 17 ASP cc_start: 0.8911 (p0) cc_final: 0.8559 (p0) REVERT: N 23 GLN cc_start: 0.8998 (tm-30) cc_final: 0.8577 (pp30) REVERT: N 32 GLN cc_start: 0.9332 (mm-40) cc_final: 0.8826 (mm-40) REVERT: N 46 ASP cc_start: 0.8944 (p0) cc_final: 0.8056 (m-30) REVERT: N 57 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.8319 (mt0) REVERT: N 95 GLN cc_start: 0.8896 (mp10) cc_final: 0.8537 (mp10) REVERT: N 101 THR cc_start: 0.9655 (m) cc_final: 0.9304 (p) REVERT: N 104 GLU cc_start: 0.8429 (mt-10) cc_final: 0.8097 (mp0) REVERT: N 136 ASP cc_start: 0.9535 (t0) cc_final: 0.8986 (t0) REVERT: N 142 ILE cc_start: 0.9654 (mm) cc_final: 0.9356 (mt) REVERT: O 48 PHE cc_start: 0.8326 (t80) cc_final: 0.7934 (t80) REVERT: P 49 GLU cc_start: 0.9066 (OUTLIER) cc_final: 0.8810 (mt-10) REVERT: P 89 LYS cc_start: 0.9495 (mtpt) cc_final: 0.9225 (mtmm) REVERT: P 97 ASN cc_start: 0.9430 (t160) cc_final: 0.9012 (t0) REVERT: P 120 ASN cc_start: 0.8990 (OUTLIER) cc_final: 0.8711 (p0) REVERT: Q 44 PHE cc_start: 0.9513 (t80) cc_final: 0.9304 (t80) REVERT: Q 145 ASN cc_start: 0.8939 (t0) cc_final: 0.8612 (t0) REVERT: R 27 ASN cc_start: 0.9528 (OUTLIER) cc_final: 0.8907 (p0) REVERT: R 28 GLU cc_start: 0.8646 (mm-30) cc_final: 0.8349 (mm-30) REVERT: R 98 ARG cc_start: 0.9437 (OUTLIER) cc_final: 0.9198 (ttt-90) REVERT: R 104 ARG cc_start: 0.8962 (OUTLIER) cc_final: 0.8426 (ptp90) REVERT: R 126 GLU cc_start: 0.9271 (mt-10) cc_final: 0.8858 (mt-10) REVERT: R 144 GLN cc_start: 0.9539 (mm-40) cc_final: 0.9302 (tm-30) REVERT: R 152 GLU cc_start: 0.9310 (mm-30) cc_final: 0.8479 (pp20) REVERT: S 27 MET cc_start: 0.9168 (mmm) cc_final: 0.8843 (tpt) REVERT: S 45 LEU cc_start: 0.9656 (mm) cc_final: 0.9445 (mp) REVERT: S 78 TRP cc_start: 0.8423 (t60) cc_final: 0.7900 (t-100) REVERT: S 90 MET cc_start: 0.9101 (ttm) cc_final: 0.8755 (tpp) REVERT: S 124 LEU cc_start: 0.9528 (mp) cc_final: 0.8767 (mp) REVERT: T 41 ASP cc_start: 0.8091 (OUTLIER) cc_final: 0.7646 (t0) REVERT: T 79 MET cc_start: 0.6670 (OUTLIER) cc_final: 0.6219 (mmm) REVERT: T 83 ARG cc_start: 0.6762 (ptm-80) cc_final: 0.6181 (ptm-80) REVERT: T 104 GLU cc_start: 0.9569 (pp20) cc_final: 0.9157 (pt0) REVERT: T 127 GLN cc_start: 0.8535 (tm-30) cc_final: 0.8106 (tm-30) REVERT: T 128 LEU cc_start: 0.6890 (OUTLIER) cc_final: 0.6379 (pp) REVERT: V 23 MET cc_start: 0.9392 (ptt) cc_final: 0.9165 (ptp) REVERT: V 32 ARG cc_start: 0.8981 (mmm160) cc_final: 0.8707 (mmp80) REVERT: V 57 MET cc_start: 0.9064 (tpp) cc_final: 0.8621 (tpp) REVERT: V 59 MET cc_start: 0.9423 (mmm) cc_final: 0.9118 (mmm) REVERT: V 74 MET cc_start: 0.9356 (ptt) cc_final: 0.9094 (ppp) REVERT: V 89 ASP cc_start: 0.8967 (OUTLIER) cc_final: 0.8576 (p0) REVERT: V 97 ASP cc_start: 0.8535 (p0) cc_final: 0.8220 (p0) REVERT: V 109 MET cc_start: 0.8789 (mmm) cc_final: 0.8028 (tpp) REVERT: W 1 MET cc_start: 0.7518 (mtp) cc_final: 0.6659 (ttm) REVERT: W 169 PHE cc_start: 0.9155 (m-80) cc_final: 0.8825 (m-80) REVERT: X 65 GLN cc_start: 0.9357 (mt0) cc_final: 0.8918 (mm-40) REVERT: X 84 PHE cc_start: 0.9460 (m-80) cc_final: 0.9117 (m-10) REVERT: X 130 TYR cc_start: 0.8566 (m-10) cc_final: 0.8259 (m-10) REVERT: X 137 ASN cc_start: 0.9352 (m110) cc_final: 0.9050 (m-40) REVERT: X 138 ARG cc_start: 0.9367 (mtp85) cc_final: 0.8951 (ttp-110) REVERT: Y 30 LEU cc_start: 0.9571 (mt) cc_final: 0.9272 (mt) REVERT: Y 37 LYS cc_start: 0.9715 (OUTLIER) cc_final: 0.9502 (mtmm) REVERT: a 58 MET cc_start: 0.8648 (ptp) cc_final: 0.8311 (ptp) REVERT: a 63 LYS cc_start: 0.9235 (tptm) cc_final: 0.8722 (tptp) REVERT: a 70 LYS cc_start: 0.9546 (ttmt) cc_final: 0.9281 (mtpp) REVERT: a 90 TYR cc_start: 0.9185 (m-80) cc_final: 0.8894 (m-80) REVERT: b 47 MET cc_start: 0.9168 (mtm) cc_final: 0.8778 (mtt) REVERT: b 55 GLU cc_start: 0.8643 (OUTLIER) cc_final: 0.8178 (pm20) REVERT: b 62 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8933 (mm-30) REVERT: b 116 LEU cc_start: 0.9695 (tp) cc_final: 0.9441 (tp) REVERT: b 136 MET cc_start: 0.9339 (mtt) cc_final: 0.9097 (mtm) REVERT: b 151 GLU cc_start: 0.8479 (mm-30) cc_final: 0.7981 (mm-30) REVERT: b 173 CYS cc_start: 0.9352 (t) cc_final: 0.8720 (p) REVERT: b 224 ILE cc_start: 0.9479 (OUTLIER) cc_final: 0.9250 (mm) REVERT: b 232 MET cc_start: 0.8948 (mmm) cc_final: 0.8576 (mmm) REVERT: b 237 MET cc_start: 0.9581 (mmm) cc_final: 0.9191 (mmm) REVERT: b 238 GLN cc_start: 0.9201 (OUTLIER) cc_final: 0.8966 (mp10) REVERT: b 369 ARG cc_start: 0.7695 (OUTLIER) cc_final: 0.7189 (tmm-80) REVERT: b 487 ASP cc_start: 0.9094 (t70) cc_final: 0.8781 (m-30) REVERT: b 519 MET cc_start: 0.8092 (mtp) cc_final: 0.7538 (tpp) REVERT: b 588 ARG cc_start: 0.8961 (OUTLIER) cc_final: 0.8713 (ptt-90) REVERT: b 608 MET cc_start: 0.9084 (mmm) cc_final: 0.8830 (mtt) REVERT: b 621 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7442 (tm-30) REVERT: b 626 ASN cc_start: 0.8955 (m110) cc_final: 0.8697 (t0) REVERT: c 99 ASP cc_start: 0.9015 (p0) cc_final: 0.8484 (p0) REVERT: d 35 GLU cc_start: 0.9261 (mm-30) cc_final: 0.8717 (mm-30) REVERT: d 81 GLU cc_start: 0.9275 (mp0) cc_final: 0.8966 (mp0) REVERT: d 86 LYS cc_start: 0.9177 (tptm) cc_final: 0.8869 (tmtt) REVERT: d 92 TYR cc_start: 0.9266 (t80) cc_final: 0.9060 (t80) REVERT: e 4 LEU cc_start: 0.9224 (tp) cc_final: 0.8872 (mt) REVERT: e 35 GLN cc_start: 0.9483 (mm110) cc_final: 0.9056 (tp40) REVERT: e 41 VAL cc_start: 0.9470 (m) cc_final: 0.9158 (p) REVERT: e 52 GLN cc_start: 0.9190 (mt0) cc_final: 0.8805 (tp40) REVERT: e 66 LEU cc_start: 0.9434 (mt) cc_final: 0.9097 (mt) REVERT: e 83 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8496 (mt-10) REVERT: f 12 LYS cc_start: 0.9221 (mmmm) cc_final: 0.8702 (mmmt) REVERT: f 14 LEU cc_start: 0.9620 (mm) cc_final: 0.9348 (mm) REVERT: f 31 LYS cc_start: 0.9690 (tptm) cc_final: 0.9141 (tptp) REVERT: f 42 GLN cc_start: 0.9466 (mm110) cc_final: 0.9125 (mm110) REVERT: f 70 LYS cc_start: 0.9100 (ptpp) cc_final: 0.8691 (ptmm) REVERT: g 3 GLN cc_start: 0.8429 (tt0) cc_final: 0.8051 (tt0) REVERT: g 13 TYR cc_start: 0.9419 (m-80) cc_final: 0.8997 (m-10) REVERT: g 30 LEU cc_start: 0.9475 (mt) cc_final: 0.9100 (mp) REVERT: g 52 GLN cc_start: 0.9132 (OUTLIER) cc_final: 0.8911 (pm20) REVERT: g 87 GLU cc_start: 0.9395 (mt-10) cc_final: 0.9003 (mm-30) REVERT: g 97 GLU cc_start: 0.9560 (tp30) cc_final: 0.8963 (tp30) REVERT: g 110 GLU cc_start: 0.8708 (OUTLIER) cc_final: 0.8457 (mp0) REVERT: h 60 GLU cc_start: 0.9016 (tm-30) cc_final: 0.8809 (pp20) REVERT: i 88 GLU cc_start: 0.8607 (tp30) cc_final: 0.8249 (tp30) REVERT: i 92 ASN cc_start: 0.8695 (m110) cc_final: 0.8195 (m110) REVERT: j 39 TYR cc_start: 0.9163 (t80) cc_final: 0.8809 (t80) REVERT: k 68 SER cc_start: 0.9450 (t) cc_final: 0.9100 (p) REVERT: k 73 LEU cc_start: 0.9322 (mp) cc_final: 0.8801 (tp) REVERT: l 12 LYS cc_start: 0.9581 (mtpp) cc_final: 0.9262 (mmmt) REVERT: l 30 ARG cc_start: 0.9455 (mtp180) cc_final: 0.8837 (mpp80) REVERT: m 63 ASP cc_start: 0.9034 (t0) cc_final: 0.8819 (t0) REVERT: m 139 ASP cc_start: 0.8851 (OUTLIER) cc_final: 0.8324 (p0) REVERT: m 301 GLN cc_start: 0.8819 (tt0) cc_final: 0.8467 (pt0) REVERT: m 308 GLN cc_start: 0.9327 (tm-30) cc_final: 0.8721 (pt0) REVERT: m 349 GLU cc_start: 0.8561 (tp30) cc_final: 0.7968 (tp30) REVERT: m 443 GLU cc_start: 0.9155 (mm-30) cc_final: 0.8672 (mp0) REVERT: n 64 TYR cc_start: 0.8792 (OUTLIER) cc_final: 0.8586 (m-10) REVERT: n 74 GLU cc_start: 0.8636 (tp30) cc_final: 0.8206 (tp30) REVERT: n 103 LYS cc_start: 0.4115 (mttt) cc_final: 0.3847 (mttt) REVERT: n 132 ILE cc_start: 0.9705 (OUTLIER) cc_final: 0.9502 (mm) REVERT: p 29 LEU cc_start: 0.9607 (mm) cc_final: 0.9220 (tp) REVERT: p 32 GLN cc_start: 0.9168 (mt0) cc_final: 0.8684 (mp10) REVERT: r 27 ARG cc_start: 0.9424 (mtp180) cc_final: 0.9129 (ttm110) REVERT: r 91 LEU cc_start: 0.9501 (mt) cc_final: 0.9168 (mt) REVERT: r 168 MET cc_start: 0.8719 (OUTLIER) cc_final: 0.8518 (tpp) REVERT: r 169 GLU cc_start: 0.8379 (pt0) cc_final: 0.7368 (tt0) REVERT: r 171 ILE cc_start: 0.8783 (tt) cc_final: 0.8363 (mp) REVERT: r 179 GLN cc_start: 0.8548 (mp10) cc_final: 0.8338 (mp10) REVERT: r 186 HIS cc_start: 0.9279 (t-90) cc_final: 0.9046 (t70) REVERT: r 230 MET cc_start: 0.8892 (mmm) cc_final: 0.8598 (mtp) REVERT: r 248 GLU cc_start: 0.8757 (tp30) cc_final: 0.8239 (tm-30) REVERT: s 7 GLN cc_start: 0.8915 (mp10) cc_final: 0.8636 (pm20) REVERT: s 8 SER cc_start: 0.9509 (p) cc_final: 0.9179 (t) REVERT: s 30 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8300 (mm-30) REVERT: s 56 TYR cc_start: 0.8658 (m-80) cc_final: 0.7502 (m-10) REVERT: s 63 GLU cc_start: 0.9337 (mt-10) cc_final: 0.9045 (mt-10) REVERT: s 69 MET cc_start: 0.8439 (tmm) cc_final: 0.8139 (tmm) REVERT: u 7 HIS cc_start: 0.9049 (t70) cc_final: 0.8649 (t70) REVERT: u 45 ASN cc_start: 0.9119 (t0) cc_final: 0.8565 (t0) REVERT: u 73 GLN cc_start: 0.9333 (mt0) cc_final: 0.8616 (mp10) REVERT: u 77 VAL cc_start: 0.7654 (OUTLIER) cc_final: 0.7283 (m) REVERT: u 82 ASN cc_start: 0.8231 (t0) cc_final: 0.7825 (t0) REVERT: u 143 ARG cc_start: 0.8687 (mmt90) cc_final: 0.8432 (mmt90) REVERT: v 46 MET cc_start: 0.9373 (ttp) cc_final: 0.9075 (tmm) REVERT: v 113 MET cc_start: 0.8542 (mpp) cc_final: 0.7805 (mpp) REVERT: v 117 MET cc_start: 0.8712 (mtm) cc_final: 0.8376 (mtm) REVERT: v 191 GLN cc_start: 0.9242 (tm-30) cc_final: 0.8984 (pp30) REVERT: v 206 LEU cc_start: 0.9281 (mp) cc_final: 0.9063 (mp) REVERT: v 225 GLU cc_start: 0.8871 (OUTLIER) cc_final: 0.8593 (tm-30) REVERT: v 277 MET cc_start: 0.8844 (mmm) cc_final: 0.8392 (tmm) REVERT: w 17 ILE cc_start: 0.8536 (mt) cc_final: 0.8269 (tp) REVERT: w 83 GLN cc_start: 0.9251 (OUTLIER) cc_final: 0.8990 (pm20) REVERT: w 91 GLN cc_start: 0.9354 (mt0) cc_final: 0.9034 (mp10) REVERT: w 148 LYS cc_start: 0.9135 (mtpp) cc_final: 0.8864 (mmmt) REVERT: w 199 MET cc_start: 0.9575 (mmm) cc_final: 0.9241 (tpp) REVERT: x 18 LEU cc_start: 0.9232 (mt) cc_final: 0.8926 (pp) REVERT: x 139 ILE cc_start: 0.9259 (mt) cc_final: 0.9041 (mp) REVERT: x 159 MET cc_start: 0.8476 (OUTLIER) cc_final: 0.8101 (ppp) REVERT: x 331 ASP cc_start: 0.8843 (p0) cc_final: 0.8521 (m-30) REVERT: x 383 MET cc_start: 0.9114 (mtm) cc_final: 0.7648 (ptp) REVERT: x 398 MET cc_start: 0.9172 (mtt) cc_final: 0.8690 (mtm) REVERT: x 440 PHE cc_start: 0.9388 (m-10) cc_final: 0.8970 (m-80) REVERT: x 493 ASP cc_start: 0.8791 (t70) cc_final: 0.8335 (t0) REVERT: x 509 MET cc_start: 0.9281 (mmp) cc_final: 0.8845 (tpp) REVERT: y 1 MET cc_start: 0.6959 (mmt) cc_final: 0.6404 (mpp) REVERT: y 18 LYS cc_start: 0.9041 (tppt) cc_final: 0.8518 (tppt) REVERT: y 23 TYR cc_start: 0.8637 (p90) cc_final: 0.7766 (p90) REVERT: y 141 THR cc_start: 0.9082 (OUTLIER) cc_final: 0.8635 (t) REVERT: 4 104 TRP cc_start: 0.9263 (t-100) cc_final: 0.8942 (t-100) REVERT: 4 323 MET cc_start: 0.9117 (mmm) cc_final: 0.8219 (mmm) REVERT: 4 366 GLN cc_start: 0.8221 (tm-30) cc_final: 0.7551 (tm-30) REVERT: 4 410 GLN cc_start: 0.9207 (pt0) cc_final: 0.8934 (pp30) REVERT: 4 419 PHE cc_start: 0.8694 (m-10) cc_final: 0.8110 (m-80) REVERT: 5 66 ASP cc_start: 0.9359 (t0) cc_final: 0.8999 (p0) REVERT: 5 99 MET cc_start: 0.7077 (tmm) cc_final: 0.6781 (tmm) REVERT: 5 107 MET cc_start: 0.9407 (tpp) cc_final: 0.9034 (tmm) REVERT: LL 14 PHE cc_start: 0.8845 (t80) cc_final: 0.8420 (t80) REVERT: LL 105 GLN cc_start: 0.9245 (tp40) cc_final: 0.8602 (pm20) REVERT: MM 237 MET cc_start: 0.6227 (OUTLIER) cc_final: 0.3777 (mpp) REVERT: MM 345 LYS cc_start: 0.8324 (OUTLIER) cc_final: 0.7685 (tptt) REVERT: MM 444 PHE cc_start: 0.9390 (t80) cc_final: 0.9019 (t80) REVERT: MM 571 MET cc_start: 0.6306 (pmm) cc_final: 0.6033 (pmm) REVERT: MM 595 ARG cc_start: 0.7915 (ttp-170) cc_final: 0.7681 (ttp-170) REVERT: MM 1054 MET cc_start: 0.8898 (tpt) cc_final: 0.8545 (tpp) outliers start: 299 outliers final: 217 residues processed: 1541 average time/residue: 1.2773 time to fit residues: 3529.5704 Evaluate side-chains 1529 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 1273 time to evaluate : 9.267 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 LYS Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 161 ASP Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 108 LYS Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 120 THR Chi-restraints excluded: chain F residue 130 ILE Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 84 ARG Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 195 SER Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain H residue 7 GLU Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 23 ILE Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 93 LYS Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 57 GLN Chi-restraints excluded: chain N residue 98 LEU Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 SER Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 43 ILE Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 52 LEU Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 172 GLN Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 104 ARG Chi-restraints excluded: chain R residue 109 TYR Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 107 TYR Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 41 ASP Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain U residue 21 SER Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain U residue 105 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 89 ASP Chi-restraints excluded: chain V residue 102 ILE Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 106 ASP Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 37 LYS Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 91 ASN Chi-restraints excluded: chain Y residue 114 ASP Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 150 LEU Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 186 CYS Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 224 ILE Chi-restraints excluded: chain b residue 238 GLN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 355 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 492 LYS Chi-restraints excluded: chain b residue 513 LEU Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 621 GLU Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain c residue 67 VAL Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 51 LEU Chi-restraints excluded: chain d residue 83 GLU Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 80 VAL Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 110 GLU Chi-restraints excluded: chain h residue 44 ILE Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 101 THR Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 20 MET Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain k residue 20 VAL Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 9 ILE Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 31 THR Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 139 ASP Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 256 ILE Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain n residue 64 TYR Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain n residue 157 ASN Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain p residue 58 SER Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 168 MET Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain s residue 2 ARG Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain u residue 1 MET Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 72 MET Chi-restraints excluded: chain v residue 225 GLU Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 71 LYS Chi-restraints excluded: chain w residue 83 GLN Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 159 MET Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 274 MET Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain y residue 5 THR Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 141 THR Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 177 LEU Chi-restraints excluded: chain 4 residue 197 LEU Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 251 LEU Chi-restraints excluded: chain 4 residue 268 VAL Chi-restraints excluded: chain 4 residue 334 LEU Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 387 VAL Chi-restraints excluded: chain 4 residue 397 SER Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 543 LEU Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain LL residue 7 ILE Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain LL residue 101 ASN Chi-restraints excluded: chain MM residue 223 THR Chi-restraints excluded: chain MM residue 227 THR Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 345 LYS Chi-restraints excluded: chain MM residue 461 ILE Chi-restraints excluded: chain MM residue 531 TRP Chi-restraints excluded: chain MM residue 635 ILE Chi-restraints excluded: chain MM residue 846 LEU Chi-restraints excluded: chain MM residue 992 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 1217 optimal weight: 6.9990 chunk 1282 optimal weight: 1.9990 chunk 1170 optimal weight: 10.0000 chunk 1247 optimal weight: 5.9990 chunk 750 optimal weight: 9.9990 chunk 543 optimal weight: 0.9990 chunk 979 optimal weight: 10.0000 chunk 382 optimal weight: 8.9990 chunk 1127 optimal weight: 30.0000 chunk 1179 optimal weight: 30.0000 chunk 1243 optimal weight: 10.0000 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 61 GLN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 58 ASN ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 25 ASN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 40 ASN ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 249 HIS ** w 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 58 GLN ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** LL 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MM 703 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8791 moved from start: 0.3912 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 167427 Z= 0.307 Angle : 0.685 14.977 242315 Z= 0.350 Chirality : 0.040 0.344 29815 Planarity : 0.005 0.074 18330 Dihedral : 23.650 179.829 63579 Min Nonbonded Distance : 1.778 Molprobity Statistics. All-atom Clashscore : 20.17 Ramachandran Plot: Outliers : 0.17 % Allowed : 8.54 % Favored : 91.29 % Rotamer: Outliers : 3.46 % Allowed : 18.57 % Favored : 77.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.91 (0.08), residues: 10649 helix: 0.63 (0.08), residues: 4044 sheet: -0.47 (0.14), residues: 1315 loop : -1.65 (0.08), residues: 5290 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRPMM 531 HIS 0.011 0.001 HIS e 20 PHE 0.026 0.002 PHE O 80 TYR 0.052 0.002 TYR B 137 ARG 0.012 0.001 ARG k 3 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1563 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1244 time to evaluate : 9.523 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: A 10 LYS cc_start: 0.9627 (OUTLIER) cc_final: 0.9384 (tptm) REVERT: A 60 LYS cc_start: 0.9188 (mtpt) cc_final: 0.8828 (ptmt) REVERT: A 74 GLU cc_start: 0.8716 (mt-10) cc_final: 0.7884 (tt0) REVERT: A 133 TYR cc_start: 0.9116 (p90) cc_final: 0.7932 (p90) REVERT: A 204 MET cc_start: 0.9326 (mtm) cc_final: 0.9014 (mtm) REVERT: B 25 ILE cc_start: 0.9455 (OUTLIER) cc_final: 0.9046 (mm) REVERT: B 182 GLN cc_start: 0.9007 (tt0) cc_final: 0.8152 (tm-30) REVERT: B 214 MET cc_start: 0.8760 (tpp) cc_final: 0.8490 (tpp) REVERT: B 220 VAL cc_start: 0.9426 (OUTLIER) cc_final: 0.9159 (p) REVERT: B 261 MET cc_start: 0.8964 (mmm) cc_final: 0.8649 (mmm) REVERT: B 276 THR cc_start: 0.9314 (m) cc_final: 0.8990 (p) REVERT: B 277 SER cc_start: 0.9485 (m) cc_final: 0.8941 (p) REVERT: B 323 MET cc_start: 0.8738 (ttp) cc_final: 0.8275 (tmm) REVERT: B 380 MET cc_start: 0.9328 (mmt) cc_final: 0.8828 (mmm) REVERT: C 93 MET cc_start: 0.9455 (pmm) cc_final: 0.8684 (pmm) REVERT: C 94 CYS cc_start: 0.8872 (m) cc_final: 0.8142 (m) REVERT: C 99 MET cc_start: 0.9165 (ptt) cc_final: 0.8412 (ppp) REVERT: C 209 TYR cc_start: 0.9207 (p90) cc_final: 0.8635 (p90) REVERT: C 252 GLU cc_start: 0.9239 (tt0) cc_final: 0.8926 (tm-30) REVERT: C 330 TYR cc_start: 0.9644 (t80) cc_final: 0.9381 (t80) REVERT: D 62 CYS cc_start: 0.9477 (m) cc_final: 0.9010 (m) REVERT: D 143 LYS cc_start: 0.9370 (ptpt) cc_final: 0.8814 (mttm) REVERT: D 206 GLN cc_start: 0.9502 (tt0) cc_final: 0.9131 (tp-100) REVERT: E 4 GLN cc_start: 0.9145 (tt0) cc_final: 0.8658 (tt0) REVERT: E 61 ASN cc_start: 0.9453 (m-40) cc_final: 0.8981 (m110) REVERT: E 97 ASN cc_start: 0.9114 (t0) cc_final: 0.8473 (t0) REVERT: E 136 GLU cc_start: 0.9259 (tp30) cc_final: 0.8907 (tp30) REVERT: E 149 ILE cc_start: 0.9506 (mt) cc_final: 0.9285 (mt) REVERT: F 243 MET cc_start: 0.8789 (mtp) cc_final: 0.8470 (mtp) REVERT: G 62 LYS cc_start: 0.9629 (ttpt) cc_final: 0.9330 (ttpp) REVERT: G 67 ILE cc_start: 0.9658 (OUTLIER) cc_final: 0.9375 (tp) REVERT: G 84 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.8089 (tpt170) REVERT: G 123 GLN cc_start: 0.9009 (pm20) cc_final: 0.8683 (pp30) REVERT: G 126 SER cc_start: 0.9372 (m) cc_final: 0.9042 (p) REVERT: G 173 MET cc_start: 0.9005 (mmm) cc_final: 0.8759 (mmm) REVERT: G 224 ASP cc_start: 0.9449 (m-30) cc_final: 0.9035 (p0) REVERT: G 246 MET cc_start: 0.9643 (ttp) cc_final: 0.9232 (ttp) REVERT: H 7 GLU cc_start: 0.7731 (OUTLIER) cc_final: 0.7524 (tm-30) REVERT: H 8 GLN cc_start: 0.8866 (mm-40) cc_final: 0.8315 (mm-40) REVERT: H 9 GLN cc_start: 0.8727 (mm-40) cc_final: 0.8164 (mm-40) REVERT: H 23 ARG cc_start: 0.8682 (OUTLIER) cc_final: 0.8438 (mtm-85) REVERT: H 34 LEU cc_start: 0.9532 (tp) cc_final: 0.9274 (tp) REVERT: H 42 ASP cc_start: 0.8913 (t0) cc_final: 0.8462 (t0) REVERT: H 52 LEU cc_start: 0.9016 (tt) cc_final: 0.8746 (tp) REVERT: H 90 MET cc_start: 0.8990 (mtp) cc_final: 0.8509 (mtp) REVERT: H 113 GLU cc_start: 0.8631 (tt0) cc_final: 0.8016 (tm-30) REVERT: H 143 GLU cc_start: 0.9202 (tt0) cc_final: 0.8800 (tm-30) REVERT: H 144 ILE cc_start: 0.9734 (tt) cc_final: 0.9053 (mp) REVERT: I 3 ARG cc_start: 0.9149 (mmm160) cc_final: 0.8166 (mmm160) REVERT: I 7 LYS cc_start: 0.8829 (pttp) cc_final: 0.8202 (ptpt) REVERT: I 16 ARG cc_start: 0.8764 (ttt90) cc_final: 0.7988 (tmt170) REVERT: I 17 ASP cc_start: 0.6848 (m-30) cc_final: 0.6595 (m-30) REVERT: I 48 GLN cc_start: 0.7698 (mm-40) cc_final: 0.7299 (mm-40) REVERT: I 56 LYS cc_start: 0.8623 (tttt) cc_final: 0.8307 (ttpt) REVERT: I 81 ARG cc_start: 0.8443 (ptp-110) cc_final: 0.8213 (ptp-110) REVERT: I 85 TYR cc_start: 0.8642 (t80) cc_final: 0.8320 (t80) REVERT: I 97 ASN cc_start: 0.8342 (m-40) cc_final: 0.8041 (m110) REVERT: I 125 GLU cc_start: 0.8882 (mm-30) cc_final: 0.8582 (pp20) REVERT: J 25 GLU cc_start: 0.8653 (pm20) cc_final: 0.8251 (pp20) REVERT: J 108 GLU cc_start: 0.9189 (tp30) cc_final: 0.8864 (tp30) REVERT: L 12 ASN cc_start: 0.8838 (m-40) cc_final: 0.8625 (m-40) REVERT: L 160 GLN cc_start: 0.9313 (mm-40) cc_final: 0.8692 (mm110) REVERT: M 24 LYS cc_start: 0.9377 (pttp) cc_final: 0.8948 (ptpp) REVERT: M 28 SER cc_start: 0.9329 (OUTLIER) cc_final: 0.8856 (t) REVERT: M 47 ASP cc_start: 0.9113 (t70) cc_final: 0.8504 (t0) REVERT: M 56 GLN cc_start: 0.9332 (pt0) cc_final: 0.8917 (pp30) REVERT: M 58 ILE cc_start: 0.9504 (tp) cc_final: 0.9256 (tp) REVERT: M 93 LYS cc_start: 0.9700 (OUTLIER) cc_final: 0.9371 (mtmm) REVERT: M 116 GLU cc_start: 0.9199 (mt-10) cc_final: 0.8598 (mt-10) REVERT: N 5 LYS cc_start: 0.9419 (tptt) cc_final: 0.8874 (mptt) REVERT: N 11 GLN cc_start: 0.9528 (tp40) cc_final: 0.9172 (tp40) REVERT: N 17 ASP cc_start: 0.8958 (p0) cc_final: 0.8627 (p0) REVERT: N 23 GLN cc_start: 0.9032 (tm-30) cc_final: 0.8614 (pp30) REVERT: N 32 GLN cc_start: 0.9378 (mm-40) cc_final: 0.8853 (mm-40) REVERT: N 46 ASP cc_start: 0.9013 (p0) cc_final: 0.8025 (m-30) REVERT: N 57 GLN cc_start: 0.8644 (OUTLIER) cc_final: 0.8289 (mt0) REVERT: N 95 GLN cc_start: 0.8970 (mp10) cc_final: 0.8529 (mp10) REVERT: N 101 THR cc_start: 0.9678 (m) cc_final: 0.9338 (p) REVERT: N 104 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8147 (mp0) REVERT: N 136 ASP cc_start: 0.9499 (t0) cc_final: 0.8772 (t0) REVERT: N 142 ILE cc_start: 0.9668 (mm) cc_final: 0.9355 (mt) REVERT: O 48 PHE cc_start: 0.7999 (t80) cc_final: 0.7708 (t80) REVERT: O 151 ASP cc_start: 0.8519 (p0) cc_final: 0.8201 (p0) REVERT: P 69 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.8353 (ptt180) REVERT: Q 44 PHE cc_start: 0.9571 (t80) cc_final: 0.9367 (t80) REVERT: Q 145 ASN cc_start: 0.8964 (t0) cc_final: 0.8666 (t0) REVERT: R 27 ASN cc_start: 0.9549 (OUTLIER) cc_final: 0.8834 (p0) REVERT: R 28 GLU cc_start: 0.8792 (mm-30) cc_final: 0.8473 (mm-30) REVERT: R 31 GLU cc_start: 0.8727 (mp0) cc_final: 0.8444 (mp0) REVERT: R 98 ARG cc_start: 0.9446 (OUTLIER) cc_final: 0.9176 (ttt-90) REVERT: R 104 ARG cc_start: 0.9015 (OUTLIER) cc_final: 0.8460 (ptp90) REVERT: R 126 GLU cc_start: 0.9326 (mt-10) cc_final: 0.8913 (mt-10) REVERT: R 144 GLN cc_start: 0.9534 (mm-40) cc_final: 0.9272 (tm-30) REVERT: R 152 GLU cc_start: 0.9305 (mm-30) cc_final: 0.8413 (pp20) REVERT: S 27 MET cc_start: 0.9200 (mmm) cc_final: 0.8867 (tpt) REVERT: S 78 TRP cc_start: 0.8476 (t60) cc_final: 0.8004 (t-100) REVERT: S 90 MET cc_start: 0.9162 (ttm) cc_final: 0.8796 (tpp) REVERT: S 124 LEU cc_start: 0.9510 (mp) cc_final: 0.8620 (mp) REVERT: T 79 MET cc_start: 0.6754 (OUTLIER) cc_final: 0.6410 (mmm) REVERT: T 83 ARG cc_start: 0.6738 (ptm-80) cc_final: 0.6118 (ptm-80) REVERT: T 104 GLU cc_start: 0.9578 (pp20) cc_final: 0.9163 (pt0) REVERT: T 105 PHE cc_start: 0.8716 (t80) cc_final: 0.8249 (t80) REVERT: T 127 GLN cc_start: 0.8512 (tm-30) cc_final: 0.8091 (tm-30) REVERT: T 128 LEU cc_start: 0.6951 (OUTLIER) cc_final: 0.6442 (pp) REVERT: U 109 GLN cc_start: 0.8339 (mp10) cc_final: 0.8107 (mp10) REVERT: V 23 MET cc_start: 0.9388 (ptt) cc_final: 0.9176 (ptp) REVERT: V 59 MET cc_start: 0.9373 (mmm) cc_final: 0.9131 (mmm) REVERT: V 89 ASP cc_start: 0.8957 (OUTLIER) cc_final: 0.8557 (p0) REVERT: V 97 ASP cc_start: 0.8555 (p0) cc_final: 0.8243 (p0) REVERT: V 109 MET cc_start: 0.8813 (mmm) cc_final: 0.8080 (tpp) REVERT: W 1 MET cc_start: 0.7576 (mtp) cc_final: 0.6466 (ttm) REVERT: W 165 MET cc_start: 0.9285 (ptp) cc_final: 0.9077 (pmm) REVERT: X 65 GLN cc_start: 0.9384 (mt0) cc_final: 0.8974 (mm-40) REVERT: X 84 PHE cc_start: 0.9516 (m-80) cc_final: 0.9137 (m-10) REVERT: X 138 ARG cc_start: 0.9443 (mtp85) cc_final: 0.9046 (ttp-110) REVERT: Y 30 LEU cc_start: 0.9573 (mt) cc_final: 0.9253 (mt) REVERT: Y 37 LYS cc_start: 0.9731 (OUTLIER) cc_final: 0.9517 (mtmm) REVERT: a 63 LYS cc_start: 0.9271 (tptm) cc_final: 0.8852 (tptp) REVERT: a 70 LYS cc_start: 0.9558 (ttmt) cc_final: 0.9343 (mtpp) REVERT: a 90 TYR cc_start: 0.9186 (m-80) cc_final: 0.8947 (m-80) REVERT: a 131 SER cc_start: 0.9013 (OUTLIER) cc_final: 0.8350 (t) REVERT: b 47 MET cc_start: 0.9146 (mtm) cc_final: 0.8824 (mtt) REVERT: b 62 GLU cc_start: 0.9169 (mm-30) cc_final: 0.8935 (mm-30) REVERT: b 173 CYS cc_start: 0.9350 (t) cc_final: 0.8764 (p) REVERT: b 232 MET cc_start: 0.9029 (mmm) cc_final: 0.8388 (mmm) REVERT: b 237 MET cc_start: 0.9613 (mmm) cc_final: 0.9227 (mmm) REVERT: b 238 GLN cc_start: 0.9217 (OUTLIER) cc_final: 0.8990 (mp10) REVERT: b 369 ARG cc_start: 0.7961 (OUTLIER) cc_final: 0.7368 (tmm-80) REVERT: b 487 ASP cc_start: 0.9146 (t70) cc_final: 0.8798 (m-30) REVERT: b 519 MET cc_start: 0.8157 (mtp) cc_final: 0.7604 (tpp) REVERT: b 588 ARG cc_start: 0.9016 (OUTLIER) cc_final: 0.8753 (ptt-90) REVERT: b 605 MET cc_start: 0.9373 (mtp) cc_final: 0.9021 (mmt) REVERT: b 608 MET cc_start: 0.9117 (mmm) cc_final: 0.8738 (mtm) REVERT: b 621 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7428 (tm-30) REVERT: b 626 ASN cc_start: 0.8956 (m110) cc_final: 0.8654 (t0) REVERT: c 99 ASP cc_start: 0.9055 (p0) cc_final: 0.8522 (p0) REVERT: d 35 GLU cc_start: 0.9265 (mm-30) cc_final: 0.8740 (mm-30) REVERT: d 86 LYS cc_start: 0.9203 (tptm) cc_final: 0.8866 (tmtt) REVERT: e 4 LEU cc_start: 0.9228 (tp) cc_final: 0.8875 (mt) REVERT: e 35 GLN cc_start: 0.9385 (mm110) cc_final: 0.8516 (tp-100) REVERT: e 52 GLN cc_start: 0.9228 (mt0) cc_final: 0.8941 (mm-40) REVERT: e 66 LEU cc_start: 0.9452 (mt) cc_final: 0.9093 (mt) REVERT: e 83 GLU cc_start: 0.8735 (mt-10) cc_final: 0.8479 (mt-10) REVERT: f 12 LYS cc_start: 0.9248 (mmmm) cc_final: 0.8735 (mmmt) REVERT: f 14 LEU cc_start: 0.9630 (mm) cc_final: 0.9309 (mm) REVERT: f 31 LYS cc_start: 0.9686 (tptm) cc_final: 0.9354 (tptp) REVERT: f 42 GLN cc_start: 0.9457 (mm110) cc_final: 0.9102 (mm110) REVERT: f 70 LYS cc_start: 0.9110 (ptpp) cc_final: 0.8694 (ptmm) REVERT: g 3 GLN cc_start: 0.8378 (tt0) cc_final: 0.7894 (tt0) REVERT: g 30 LEU cc_start: 0.9495 (mt) cc_final: 0.9101 (mp) REVERT: g 33 GLN cc_start: 0.8469 (pt0) cc_final: 0.8262 (pp30) REVERT: g 52 GLN cc_start: 0.9290 (OUTLIER) cc_final: 0.9056 (pm20) REVERT: h 60 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8827 (pp20) REVERT: k 73 LEU cc_start: 0.9321 (mp) cc_final: 0.9039 (tt) REVERT: l 13 MET cc_start: 0.8417 (mmt) cc_final: 0.7948 (mmt) REVERT: l 30 ARG cc_start: 0.9469 (mtp180) cc_final: 0.8821 (mpp80) REVERT: m 63 ASP cc_start: 0.9058 (t0) cc_final: 0.8831 (t0) REVERT: m 109 ARG cc_start: 0.4129 (ptt180) cc_final: 0.3842 (ptt180) REVERT: m 255 LEU cc_start: 0.9176 (OUTLIER) cc_final: 0.8662 (tt) REVERT: m 296 LYS cc_start: 0.8729 (tttp) cc_final: 0.8471 (tttp) REVERT: m 301 GLN cc_start: 0.8831 (tt0) cc_final: 0.8623 (pt0) REVERT: m 308 GLN cc_start: 0.9355 (tm-30) cc_final: 0.8906 (pt0) REVERT: m 337 LYS cc_start: 0.9522 (ttpp) cc_final: 0.9169 (tptm) REVERT: m 349 GLU cc_start: 0.8661 (tp30) cc_final: 0.8109 (tp30) REVERT: n 404 MET cc_start: 0.7743 (mpt) cc_final: 0.6596 (mmt) REVERT: p 29 LEU cc_start: 0.9631 (mm) cc_final: 0.9278 (mt) REVERT: p 32 GLN cc_start: 0.9211 (mt0) cc_final: 0.8678 (mp10) REVERT: r 27 ARG cc_start: 0.9442 (mtp180) cc_final: 0.9180 (ttm110) REVERT: r 50 PHE cc_start: 0.9395 (t80) cc_final: 0.9145 (t80) REVERT: r 91 LEU cc_start: 0.9523 (mt) cc_final: 0.9192 (mt) REVERT: r 168 MET cc_start: 0.8644 (OUTLIER) cc_final: 0.8444 (tpp) REVERT: r 169 GLU cc_start: 0.8349 (pt0) cc_final: 0.7094 (tt0) REVERT: r 171 ILE cc_start: 0.8758 (tt) cc_final: 0.8324 (mp) REVERT: r 186 HIS cc_start: 0.9264 (t-90) cc_final: 0.8949 (t-170) REVERT: r 230 MET cc_start: 0.8910 (mmm) cc_final: 0.8606 (mtp) REVERT: r 248 GLU cc_start: 0.8775 (tp30) cc_final: 0.8202 (tm-30) REVERT: s 1 MET cc_start: 0.7763 (ptm) cc_final: 0.6783 (tmm) REVERT: s 2 ARG cc_start: 0.7630 (OUTLIER) cc_final: 0.6434 (tmm-80) REVERT: s 7 GLN cc_start: 0.8975 (mp10) cc_final: 0.8695 (pm20) REVERT: s 8 SER cc_start: 0.9498 (p) cc_final: 0.9057 (t) REVERT: s 30 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8332 (mm-30) REVERT: s 56 TYR cc_start: 0.8682 (m-80) cc_final: 0.7452 (m-10) REVERT: s 63 GLU cc_start: 0.9418 (mt-10) cc_final: 0.9160 (mt-10) REVERT: s 69 MET cc_start: 0.8490 (tmm) cc_final: 0.8138 (tmm) REVERT: u 7 HIS cc_start: 0.8961 (t70) cc_final: 0.8640 (t70) REVERT: u 45 ASN cc_start: 0.9142 (t0) cc_final: 0.8578 (t0) REVERT: u 73 GLN cc_start: 0.9210 (mt0) cc_final: 0.8526 (mp10) REVERT: u 77 VAL cc_start: 0.7763 (OUTLIER) cc_final: 0.7418 (m) REVERT: u 82 ASN cc_start: 0.8269 (t0) cc_final: 0.7886 (t0) REVERT: v 46 MET cc_start: 0.9408 (ttp) cc_final: 0.9059 (tmm) REVERT: v 113 MET cc_start: 0.8532 (mpp) cc_final: 0.7808 (mpp) REVERT: v 117 MET cc_start: 0.8776 (mtm) cc_final: 0.8426 (mtm) REVERT: v 191 GLN cc_start: 0.9259 (tm-30) cc_final: 0.8952 (tm-30) REVERT: v 206 LEU cc_start: 0.9320 (mp) cc_final: 0.9086 (mp) REVERT: v 225 GLU cc_start: 0.8856 (OUTLIER) cc_final: 0.8557 (tm-30) REVERT: v 268 MET cc_start: 0.7694 (OUTLIER) cc_final: 0.7428 (mpp) REVERT: v 277 MET cc_start: 0.8842 (mmm) cc_final: 0.8400 (tmm) REVERT: w 56 ASP cc_start: 0.9402 (m-30) cc_final: 0.9186 (t0) REVERT: w 83 GLN cc_start: 0.9260 (pt0) cc_final: 0.9013 (pt0) REVERT: w 91 GLN cc_start: 0.9331 (mt0) cc_final: 0.9005 (mp10) REVERT: w 148 LYS cc_start: 0.9157 (mtpp) cc_final: 0.8880 (mmmt) REVERT: w 199 MET cc_start: 0.9569 (mmm) cc_final: 0.9234 (tpp) REVERT: x 18 LEU cc_start: 0.9270 (mt) cc_final: 0.8932 (pp) REVERT: x 139 ILE cc_start: 0.9257 (mt) cc_final: 0.9041 (mp) REVERT: x 159 MET cc_start: 0.8578 (OUTLIER) cc_final: 0.8205 (ppp) REVERT: x 383 MET cc_start: 0.9222 (mtm) cc_final: 0.7919 (ptp) REVERT: x 398 MET cc_start: 0.9216 (mtt) cc_final: 0.8628 (mtm) REVERT: x 440 PHE cc_start: 0.9456 (m-10) cc_final: 0.9085 (m-10) REVERT: x 493 ASP cc_start: 0.8796 (t70) cc_final: 0.8363 (t0) REVERT: x 509 MET cc_start: 0.9266 (OUTLIER) cc_final: 0.8830 (tpp) REVERT: y 1 MET cc_start: 0.6742 (mmt) cc_final: 0.6127 (mpp) REVERT: y 18 LYS cc_start: 0.8976 (tppt) cc_final: 0.8450 (tppt) REVERT: y 23 TYR cc_start: 0.8645 (p90) cc_final: 0.7826 (p90) REVERT: y 141 THR cc_start: 0.9101 (OUTLIER) cc_final: 0.8641 (t) REVERT: z 47 GLU cc_start: 0.9581 (mm-30) cc_final: 0.8984 (mp0) REVERT: 4 104 TRP cc_start: 0.9300 (t-100) cc_final: 0.8953 (t-100) REVERT: 4 323 MET cc_start: 0.9011 (mmm) cc_final: 0.8129 (mmm) REVERT: 4 366 GLN cc_start: 0.8272 (tm-30) cc_final: 0.7671 (tm-30) REVERT: 4 410 GLN cc_start: 0.9208 (pt0) cc_final: 0.8973 (pp30) REVERT: 4 419 PHE cc_start: 0.8737 (m-10) cc_final: 0.8142 (m-80) REVERT: 5 66 ASP cc_start: 0.9383 (t0) cc_final: 0.9027 (p0) REVERT: 5 99 MET cc_start: 0.7125 (tmm) cc_final: 0.6816 (tmm) REVERT: 5 107 MET cc_start: 0.9413 (tpp) cc_final: 0.9075 (tmm) REVERT: LL 14 PHE cc_start: 0.8763 (t80) cc_final: 0.8362 (t80) REVERT: LL 105 GLN cc_start: 0.9239 (tp40) cc_final: 0.8531 (pt0) REVERT: MM 222 MET cc_start: -0.0565 (tpp) cc_final: -0.1461 (tpt) REVERT: MM 237 MET cc_start: 0.6319 (OUTLIER) cc_final: 0.3864 (mpp) REVERT: MM 345 LYS cc_start: 0.8362 (OUTLIER) cc_final: 0.7758 (tptt) REVERT: MM 444 PHE cc_start: 0.9397 (t80) cc_final: 0.9038 (t80) REVERT: MM 1054 MET cc_start: 0.8828 (tpt) cc_final: 0.8481 (tpp) outliers start: 319 outliers final: 260 residues processed: 1464 average time/residue: 1.2406 time to fit residues: 3250.2617 Evaluate side-chains 1517 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 1222 time to evaluate : 9.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 LYS Chi-restraints excluded: chain A residue 15 ILE Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 161 ASP Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 87 VAL Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 120 THR Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 216 VAL Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 84 ARG Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 195 SER Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain H residue 7 GLU Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 64 HIS Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 114 ILE Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 23 ILE Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 93 LYS Chi-restraints excluded: chain M residue 103 ILE Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 57 GLN Chi-restraints excluded: chain N residue 98 LEU Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 43 ILE Chi-restraints excluded: chain O residue 79 ILE Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 52 LEU Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 172 GLN Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 104 ARG Chi-restraints excluded: chain R residue 109 TYR Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 107 TYR Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 144 GLU Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 79 LEU Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain U residue 105 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 14 SER Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 56 ASP Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 89 ASP Chi-restraints excluded: chain V residue 102 ILE Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 155 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 106 ASP Chi-restraints excluded: chain X residue 141 TYR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 37 LYS Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 91 ASN Chi-restraints excluded: chain Y residue 114 ASP Chi-restraints excluded: chain Z residue 5 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 150 LEU Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 186 CYS Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 238 GLN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 355 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 492 LYS Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 621 GLU Chi-restraints excluded: chain c residue 10 ILE Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain c residue 67 VAL Chi-restraints excluded: chain c residue 93 LEU Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 51 LEU Chi-restraints excluded: chain d residue 83 GLU Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 80 VAL Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 110 GLU Chi-restraints excluded: chain h residue 44 ILE Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 20 MET Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 18 LEU Chi-restraints excluded: chain k residue 8 ILE Chi-restraints excluded: chain k residue 20 VAL Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 9 ILE Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 31 THR Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 18 LYS Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 167 ASP Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 393 VAL Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain n residue 80 PHE Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 131 ASP Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain n residue 157 ASN Chi-restraints excluded: chain n residue 248 LEU Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 168 MET Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain s residue 2 ARG Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 72 MET Chi-restraints excluded: chain v residue 225 GLU Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain v residue 298 ASP Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 71 LYS Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 159 MET Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 509 MET Chi-restraints excluded: chain y residue 17 SER Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 141 THR Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 177 LEU Chi-restraints excluded: chain 4 residue 197 LEU Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 251 LEU Chi-restraints excluded: chain 4 residue 268 VAL Chi-restraints excluded: chain 4 residue 334 LEU Chi-restraints excluded: chain 4 residue 361 VAL Chi-restraints excluded: chain 4 residue 367 THR Chi-restraints excluded: chain 4 residue 387 VAL Chi-restraints excluded: chain 4 residue 397 SER Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 543 LEU Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain KK residue 83 ASN Chi-restraints excluded: chain KK residue 87 ASN Chi-restraints excluded: chain LL residue 7 ILE Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain LL residue 88 ASP Chi-restraints excluded: chain LL residue 101 ASN Chi-restraints excluded: chain MM residue 223 THR Chi-restraints excluded: chain MM residue 227 THR Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 345 LYS Chi-restraints excluded: chain MM residue 461 ILE Chi-restraints excluded: chain MM residue 531 TRP Chi-restraints excluded: chain MM residue 635 ILE Chi-restraints excluded: chain MM residue 735 LEU Chi-restraints excluded: chain MM residue 846 LEU Chi-restraints excluded: chain MM residue 992 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 819 optimal weight: 6.9990 chunk 1319 optimal weight: 8.9990 chunk 805 optimal weight: 7.9990 chunk 625 optimal weight: 3.9990 chunk 917 optimal weight: 10.0000 chunk 1383 optimal weight: 20.0000 chunk 1273 optimal weight: 20.0000 chunk 1101 optimal weight: 10.0000 chunk 114 optimal weight: 9.9990 chunk 851 optimal weight: 10.0000 chunk 675 optimal weight: 0.0970 overall best weight: 5.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 26 ASN f 106 ASN ** g 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 26 HIS v 67 HIS v 280 GLN ** w 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 191 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 403 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** LL 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LL 105 GLN ** MM 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8800 moved from start: 0.4032 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 167427 Z= 0.330 Angle : 0.710 13.537 242315 Z= 0.364 Chirality : 0.041 0.353 29815 Planarity : 0.005 0.076 18330 Dihedral : 23.701 179.478 63579 Min Nonbonded Distance : 1.761 Molprobity Statistics. All-atom Clashscore : 21.46 Ramachandran Plot: Outliers : 0.16 % Allowed : 8.75 % Favored : 91.09 % Rotamer: Outliers : 3.44 % Allowed : 18.84 % Favored : 77.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.23 % 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: -1.00 (0.08), residues: 10649 helix: 0.54 (0.08), residues: 4041 sheet: -0.56 (0.14), residues: 1296 loop : -1.68 (0.08), residues: 5312 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRPMM 531 HIS 0.011 0.001 HIS e 20 PHE 0.029 0.002 PHE O 80 TYR 0.034 0.002 TYR B 137 ARG 0.013 0.001 ARG k 3 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21298 Ramachandran restraints generated. 10649 Oldfield, 0 Emsley, 10649 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1538 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1221 time to evaluate : 9.727 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: A 10 LYS cc_start: 0.9616 (OUTLIER) cc_final: 0.9369 (tptm) REVERT: A 60 LYS cc_start: 0.9215 (mtpt) cc_final: 0.8843 (ptmt) REVERT: A 74 GLU cc_start: 0.8693 (mt-10) cc_final: 0.7870 (tt0) REVERT: A 133 TYR cc_start: 0.9132 (p90) cc_final: 0.8066 (p90) REVERT: A 143 GLU cc_start: 0.9415 (pp20) cc_final: 0.9064 (pp20) REVERT: A 204 MET cc_start: 0.9307 (mtm) cc_final: 0.8432 (mtt) REVERT: B 182 GLN cc_start: 0.9020 (tt0) cc_final: 0.8103 (tm-30) REVERT: B 214 MET cc_start: 0.8763 (tpp) cc_final: 0.8486 (tpp) REVERT: B 220 VAL cc_start: 0.9482 (OUTLIER) cc_final: 0.9181 (p) REVERT: B 261 MET cc_start: 0.8998 (mmm) cc_final: 0.8669 (mmm) REVERT: B 276 THR cc_start: 0.9311 (m) cc_final: 0.8991 (p) REVERT: B 277 SER cc_start: 0.9461 (m) cc_final: 0.8906 (p) REVERT: B 323 MET cc_start: 0.8719 (ttp) cc_final: 0.8274 (tmm) REVERT: C 93 MET cc_start: 0.9460 (pmm) cc_final: 0.8681 (pmm) REVERT: C 94 CYS cc_start: 0.8846 (m) cc_final: 0.8095 (m) REVERT: C 99 MET cc_start: 0.9160 (ptt) cc_final: 0.8420 (ppp) REVERT: C 209 TYR cc_start: 0.9212 (p90) cc_final: 0.8621 (p90) REVERT: C 252 GLU cc_start: 0.9240 (tt0) cc_final: 0.8929 (tm-30) REVERT: D 62 CYS cc_start: 0.9479 (m) cc_final: 0.9032 (m) REVERT: D 143 LYS cc_start: 0.9392 (ptpt) cc_final: 0.8829 (mttm) REVERT: D 206 GLN cc_start: 0.9494 (tt0) cc_final: 0.9126 (tp-100) REVERT: E 4 GLN cc_start: 0.9144 (tt0) cc_final: 0.8665 (tt0) REVERT: E 61 ASN cc_start: 0.9490 (m-40) cc_final: 0.9145 (m110) REVERT: E 97 ASN cc_start: 0.9062 (t0) cc_final: 0.8387 (t0) REVERT: E 136 GLU cc_start: 0.9280 (tp30) cc_final: 0.8936 (tp30) REVERT: E 149 ILE cc_start: 0.9490 (mt) cc_final: 0.9239 (mt) REVERT: F 116 PHE cc_start: 0.9126 (m-80) cc_final: 0.8560 (m-80) REVERT: F 243 MET cc_start: 0.8792 (mtp) cc_final: 0.8489 (mtp) REVERT: G 62 LYS cc_start: 0.9637 (ttpt) cc_final: 0.9323 (ttpp) REVERT: G 67 ILE cc_start: 0.9644 (OUTLIER) cc_final: 0.9358 (tp) REVERT: G 84 ARG cc_start: 0.8578 (OUTLIER) cc_final: 0.8091 (tpt170) REVERT: G 123 GLN cc_start: 0.9004 (pm20) cc_final: 0.8736 (pp30) REVERT: G 126 SER cc_start: 0.9296 (m) cc_final: 0.8980 (p) REVERT: G 173 MET cc_start: 0.9083 (mmm) cc_final: 0.8823 (mmm) REVERT: G 224 ASP cc_start: 0.9498 (m-30) cc_final: 0.9123 (p0) REVERT: G 246 MET cc_start: 0.9653 (ttp) cc_final: 0.9248 (ttp) REVERT: H 8 GLN cc_start: 0.8919 (mm-40) cc_final: 0.8379 (mm-40) REVERT: H 9 GLN cc_start: 0.8767 (mm-40) cc_final: 0.8200 (mm-40) REVERT: H 23 ARG cc_start: 0.8744 (OUTLIER) cc_final: 0.8463 (mtm-85) REVERT: H 42 ASP cc_start: 0.8898 (t0) cc_final: 0.8440 (t0) REVERT: H 90 MET cc_start: 0.8992 (mtp) cc_final: 0.8503 (mtp) REVERT: H 113 GLU cc_start: 0.8637 (tt0) cc_final: 0.8023 (tm-30) REVERT: H 143 GLU cc_start: 0.9164 (tt0) cc_final: 0.8834 (tm-30) REVERT: H 144 ILE cc_start: 0.9702 (tt) cc_final: 0.9018 (mp) REVERT: I 3 ARG cc_start: 0.9222 (mmm160) cc_final: 0.8218 (mmm160) REVERT: I 7 LYS cc_start: 0.8864 (pttp) cc_final: 0.8228 (ptpt) REVERT: I 16 ARG cc_start: 0.8722 (ttt90) cc_final: 0.7975 (tmt170) REVERT: I 48 GLN cc_start: 0.7625 (mm-40) cc_final: 0.7185 (mm-40) REVERT: I 81 ARG cc_start: 0.8450 (ptp-110) cc_final: 0.8213 (ptp-110) REVERT: I 85 TYR cc_start: 0.8591 (t80) cc_final: 0.8252 (t80) REVERT: I 97 ASN cc_start: 0.8342 (m-40) cc_final: 0.8086 (m110) REVERT: I 125 GLU cc_start: 0.8872 (mm-30) cc_final: 0.8575 (pp20) REVERT: J 25 GLU cc_start: 0.8699 (pm20) cc_final: 0.8050 (pp20) REVERT: J 65 ILE cc_start: 0.8856 (tt) cc_final: 0.8429 (pt) REVERT: J 78 GLU cc_start: 0.9137 (tm-30) cc_final: 0.8920 (tm-30) REVERT: J 108 GLU cc_start: 0.9276 (tp30) cc_final: 0.8951 (tp30) REVERT: L 12 ASN cc_start: 0.8781 (m-40) cc_final: 0.8556 (m-40) REVERT: L 89 TYR cc_start: 0.9520 (t80) cc_final: 0.9268 (t80) REVERT: L 160 GLN cc_start: 0.9266 (mm-40) cc_final: 0.8555 (mm-40) REVERT: M 24 LYS cc_start: 0.9410 (pttp) cc_final: 0.9063 (ptpp) REVERT: M 28 SER cc_start: 0.9363 (OUTLIER) cc_final: 0.8904 (t) REVERT: M 47 ASP cc_start: 0.9189 (t70) cc_final: 0.8506 (t0) REVERT: M 56 GLN cc_start: 0.9293 (pt0) cc_final: 0.8866 (pp30) REVERT: M 58 ILE cc_start: 0.9449 (tp) cc_final: 0.9198 (tp) REVERT: M 93 LYS cc_start: 0.9701 (OUTLIER) cc_final: 0.9350 (mtmm) REVERT: M 116 GLU cc_start: 0.9152 (mt-10) cc_final: 0.8467 (mt-10) REVERT: N 5 LYS cc_start: 0.9415 (tptt) cc_final: 0.8870 (mptt) REVERT: N 11 GLN cc_start: 0.9568 (tp40) cc_final: 0.9273 (tp40) REVERT: N 17 ASP cc_start: 0.8976 (p0) cc_final: 0.8632 (p0) REVERT: N 23 GLN cc_start: 0.9082 (tm-30) cc_final: 0.8614 (pp30) REVERT: N 32 GLN cc_start: 0.9373 (mm-40) cc_final: 0.8844 (mm-40) REVERT: N 46 ASP cc_start: 0.9015 (p0) cc_final: 0.8053 (m-30) REVERT: N 57 GLN cc_start: 0.8602 (OUTLIER) cc_final: 0.8277 (mt0) REVERT: N 91 GLU cc_start: 0.9223 (pm20) cc_final: 0.8944 (pm20) REVERT: N 95 GLN cc_start: 0.9119 (mp10) cc_final: 0.8736 (mp10) REVERT: N 101 THR cc_start: 0.9714 (m) cc_final: 0.9372 (p) REVERT: N 104 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8169 (mp0) REVERT: N 136 ASP cc_start: 0.9536 (t0) cc_final: 0.8845 (t0) REVERT: N 142 ILE cc_start: 0.9676 (mm) cc_final: 0.9386 (mt) REVERT: O 48 PHE cc_start: 0.8479 (t80) cc_final: 0.8174 (t80) REVERT: O 151 ASP cc_start: 0.8477 (p0) cc_final: 0.8262 (p0) REVERT: P 49 GLU cc_start: 0.9109 (OUTLIER) cc_final: 0.8856 (mt-10) REVERT: P 69 ARG cc_start: 0.8754 (OUTLIER) cc_final: 0.8367 (ptt180) REVERT: P 172 GLN cc_start: 0.9443 (OUTLIER) cc_final: 0.9123 (mt0) REVERT: Q 96 PHE cc_start: 0.8612 (t80) cc_final: 0.8330 (t80) REVERT: Q 145 ASN cc_start: 0.8994 (t0) cc_final: 0.8708 (t0) REVERT: R 27 ASN cc_start: 0.9573 (OUTLIER) cc_final: 0.8851 (p0) REVERT: R 28 GLU cc_start: 0.8817 (mm-30) cc_final: 0.8538 (mm-30) REVERT: R 31 GLU cc_start: 0.8782 (mp0) cc_final: 0.8464 (mp0) REVERT: R 98 ARG cc_start: 0.9463 (OUTLIER) cc_final: 0.9210 (ttt-90) REVERT: R 104 ARG cc_start: 0.8985 (OUTLIER) cc_final: 0.8428 (ptp90) REVERT: R 126 GLU cc_start: 0.9332 (mt-10) cc_final: 0.8927 (mt-10) REVERT: R 144 GLN cc_start: 0.9533 (mm-40) cc_final: 0.9287 (tm-30) REVERT: R 152 GLU cc_start: 0.9339 (mm-30) cc_final: 0.8483 (pp20) REVERT: S 6 GLU cc_start: 0.8265 (tm-30) cc_final: 0.8050 (tm-30) REVERT: S 27 MET cc_start: 0.9198 (mmm) cc_final: 0.8843 (tpt) REVERT: S 78 TRP cc_start: 0.8496 (t60) cc_final: 0.8022 (t-100) REVERT: S 90 MET cc_start: 0.9179 (ttm) cc_final: 0.8783 (tpp) REVERT: S 124 LEU cc_start: 0.9458 (mp) cc_final: 0.8428 (mp) REVERT: T 58 GLN cc_start: 0.8316 (mm-40) cc_final: 0.7839 (mp10) REVERT: T 79 MET cc_start: 0.7114 (OUTLIER) cc_final: 0.6800 (mmm) REVERT: T 83 ARG cc_start: 0.6938 (ptm-80) cc_final: 0.6392 (ptm-80) REVERT: T 104 GLU cc_start: 0.9580 (pp20) cc_final: 0.9143 (pt0) REVERT: T 105 PHE cc_start: 0.8707 (t80) cc_final: 0.8253 (t80) REVERT: T 127 GLN cc_start: 0.8536 (tm-30) cc_final: 0.8203 (tm-30) REVERT: T 128 LEU cc_start: 0.6951 (OUTLIER) cc_final: 0.6505 (pp) REVERT: U 109 GLN cc_start: 0.8375 (mp10) cc_final: 0.8111 (mp10) REVERT: V 23 MET cc_start: 0.9339 (ptt) cc_final: 0.9108 (ptp) REVERT: V 89 ASP cc_start: 0.8951 (OUTLIER) cc_final: 0.8563 (p0) REVERT: V 97 ASP cc_start: 0.8549 (p0) cc_final: 0.8236 (p0) REVERT: V 109 MET cc_start: 0.8820 (mmm) cc_final: 0.8122 (tpp) REVERT: W 1 MET cc_start: 0.7632 (mtp) cc_final: 0.6554 (ttm) REVERT: W 169 PHE cc_start: 0.9158 (m-80) cc_final: 0.8891 (m-80) REVERT: X 28 THR cc_start: 0.9495 (OUTLIER) cc_final: 0.9200 (t) REVERT: X 40 LEU cc_start: 0.9702 (mt) cc_final: 0.9372 (tp) REVERT: X 65 GLN cc_start: 0.9393 (mt0) cc_final: 0.8939 (mm110) REVERT: X 84 PHE cc_start: 0.9510 (m-80) cc_final: 0.9151 (m-10) REVERT: X 138 ARG cc_start: 0.9470 (mtp85) cc_final: 0.9105 (ttp-110) REVERT: Y 30 LEU cc_start: 0.9578 (mt) cc_final: 0.9251 (mt) REVERT: Y 37 LYS cc_start: 0.9730 (OUTLIER) cc_final: 0.9512 (mtmm) REVERT: a 63 LYS cc_start: 0.9329 (tptm) cc_final: 0.8886 (tptp) REVERT: a 70 LYS cc_start: 0.9561 (ttmt) cc_final: 0.9350 (mtpp) REVERT: a 131 SER cc_start: 0.9023 (OUTLIER) cc_final: 0.8333 (t) REVERT: b 47 MET cc_start: 0.9183 (mtm) cc_final: 0.8814 (mtt) REVERT: b 55 GLU cc_start: 0.8684 (OUTLIER) cc_final: 0.8161 (pm20) REVERT: b 62 GLU cc_start: 0.9180 (mm-30) cc_final: 0.8954 (mm-30) REVERT: b 136 MET cc_start: 0.9394 (mtt) cc_final: 0.9122 (mtm) REVERT: b 173 CYS cc_start: 0.9320 (t) cc_final: 0.8787 (p) REVERT: b 232 MET cc_start: 0.8967 (mmm) cc_final: 0.8448 (mmm) REVERT: b 238 GLN cc_start: 0.9210 (OUTLIER) cc_final: 0.8969 (mp10) REVERT: b 284 MET cc_start: 0.8929 (ttt) cc_final: 0.8276 (mmm) REVERT: b 369 ARG cc_start: 0.8161 (OUTLIER) cc_final: 0.7482 (tmm-80) REVERT: b 487 ASP cc_start: 0.9150 (t70) cc_final: 0.8792 (m-30) REVERT: b 588 ARG cc_start: 0.9069 (OUTLIER) cc_final: 0.8804 (ptt-90) REVERT: b 605 MET cc_start: 0.9318 (mtp) cc_final: 0.9025 (mmt) REVERT: b 608 MET cc_start: 0.9111 (mmm) cc_final: 0.8643 (mtm) REVERT: b 621 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7481 (tm-30) REVERT: c 99 ASP cc_start: 0.9131 (p0) cc_final: 0.8581 (p0) REVERT: d 35 GLU cc_start: 0.9257 (mm-30) cc_final: 0.8726 (mm-30) REVERT: d 86 LYS cc_start: 0.9230 (tptm) cc_final: 0.8889 (tmtt) REVERT: d 92 TYR cc_start: 0.9222 (t80) cc_final: 0.9020 (t80) REVERT: e 4 LEU cc_start: 0.9236 (tp) cc_final: 0.8874 (mt) REVERT: e 35 GLN cc_start: 0.9496 (mm110) cc_final: 0.8667 (tp-100) REVERT: e 41 VAL cc_start: 0.9511 (m) cc_final: 0.9293 (p) REVERT: e 52 GLN cc_start: 0.9226 (mt0) cc_final: 0.8916 (mm-40) REVERT: e 66 LEU cc_start: 0.9426 (mt) cc_final: 0.9042 (mt) REVERT: e 83 GLU cc_start: 0.8768 (mt-10) cc_final: 0.8505 (mt-10) REVERT: f 12 LYS cc_start: 0.9279 (mmmm) cc_final: 0.8744 (mmmt) REVERT: f 14 LEU cc_start: 0.9631 (mm) cc_final: 0.9316 (mm) REVERT: f 31 LYS cc_start: 0.9691 (tptm) cc_final: 0.9352 (tptp) REVERT: f 42 GLN cc_start: 0.9457 (mm110) cc_final: 0.9108 (mm110) REVERT: f 70 LYS cc_start: 0.9138 (ptpp) cc_final: 0.8710 (ptmm) REVERT: g 3 GLN cc_start: 0.8380 (tt0) cc_final: 0.7913 (tt0) REVERT: g 30 LEU cc_start: 0.9468 (mt) cc_final: 0.9040 (mp) REVERT: g 52 GLN cc_start: 0.9313 (OUTLIER) cc_final: 0.9015 (pm20) REVERT: g 97 GLU cc_start: 0.9499 (tp30) cc_final: 0.9134 (tp30) REVERT: i 88 GLU cc_start: 0.8671 (tp30) cc_final: 0.8375 (tp30) REVERT: k 73 LEU cc_start: 0.9311 (mp) cc_final: 0.9025 (tt) REVERT: l 13 MET cc_start: 0.8415 (mmt) cc_final: 0.7907 (mmt) REVERT: l 30 ARG cc_start: 0.9452 (mtp180) cc_final: 0.8816 (mpp80) REVERT: m 63 ASP cc_start: 0.9092 (t0) cc_final: 0.8854 (t70) REVERT: m 308 GLN cc_start: 0.9355 (tm-30) cc_final: 0.8900 (pt0) REVERT: m 337 LYS cc_start: 0.9514 (ttpp) cc_final: 0.9217 (tptm) REVERT: m 349 GLU cc_start: 0.8643 (tp30) cc_final: 0.8061 (tp30) REVERT: n 142 PHE cc_start: 0.9203 (t80) cc_final: 0.8914 (t80) REVERT: n 404 MET cc_start: 0.7765 (mpt) cc_final: 0.6727 (mmt) REVERT: p 29 LEU cc_start: 0.9660 (mm) cc_final: 0.9321 (mt) REVERT: p 32 GLN cc_start: 0.9230 (mt0) cc_final: 0.8655 (mp10) REVERT: r 27 ARG cc_start: 0.9420 (mtp180) cc_final: 0.9168 (ttm110) REVERT: r 50 PHE cc_start: 0.9426 (t80) cc_final: 0.9162 (t80) REVERT: r 91 LEU cc_start: 0.9484 (mt) cc_final: 0.9074 (mt) REVERT: r 186 HIS cc_start: 0.9263 (t-90) cc_final: 0.8953 (t-170) REVERT: r 248 GLU cc_start: 0.8744 (tp30) cc_final: 0.8365 (tp30) REVERT: s 1 MET cc_start: 0.7519 (ptm) cc_final: 0.6646 (tmm) REVERT: s 7 GLN cc_start: 0.8998 (mp10) cc_final: 0.8717 (pm20) REVERT: s 8 SER cc_start: 0.9510 (p) cc_final: 0.9050 (t) REVERT: s 30 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8249 (mm-30) REVERT: s 56 TYR cc_start: 0.8676 (m-80) cc_final: 0.7406 (m-10) REVERT: s 63 GLU cc_start: 0.9452 (mt-10) cc_final: 0.9143 (mt-10) REVERT: s 69 MET cc_start: 0.8660 (tmm) cc_final: 0.8298 (tmm) REVERT: u 7 HIS cc_start: 0.8945 (t70) cc_final: 0.8647 (t70) REVERT: u 45 ASN cc_start: 0.9153 (t0) cc_final: 0.8537 (t0) REVERT: u 73 GLN cc_start: 0.9230 (mt0) cc_final: 0.8573 (mp10) REVERT: u 82 ASN cc_start: 0.8234 (t0) cc_final: 0.7892 (t0) REVERT: v 46 MET cc_start: 0.9388 (ttp) cc_final: 0.9146 (tmm) REVERT: v 87 MET cc_start: 0.8293 (mpp) cc_final: 0.8001 (mpp) REVERT: v 90 MET cc_start: 0.8190 (mmm) cc_final: 0.7830 (mmm) REVERT: v 113 MET cc_start: 0.8488 (mpp) cc_final: 0.7786 (mpp) REVERT: v 117 MET cc_start: 0.8896 (mtm) cc_final: 0.8582 (mtm) REVERT: v 191 GLN cc_start: 0.9255 (tm-30) cc_final: 0.8930 (tm-30) REVERT: v 206 LEU cc_start: 0.9335 (mp) cc_final: 0.9093 (mp) REVERT: v 225 GLU cc_start: 0.8826 (OUTLIER) cc_final: 0.8539 (tm-30) REVERT: v 277 MET cc_start: 0.8749 (mmm) cc_final: 0.8435 (tmm) REVERT: w 83 GLN cc_start: 0.9258 (pt0) cc_final: 0.8885 (pt0) REVERT: w 91 GLN cc_start: 0.9313 (mt0) cc_final: 0.8991 (mp10) REVERT: w 148 LYS cc_start: 0.9151 (mtpp) cc_final: 0.8903 (mmmt) REVERT: w 199 MET cc_start: 0.9586 (mmm) cc_final: 0.9248 (tpp) REVERT: x 18 LEU cc_start: 0.9240 (mt) cc_final: 0.8894 (pp) REVERT: x 139 ILE cc_start: 0.9233 (mt) cc_final: 0.9021 (mp) REVERT: x 159 MET cc_start: 0.8595 (OUTLIER) cc_final: 0.8217 (ppp) REVERT: x 383 MET cc_start: 0.9295 (mtm) cc_final: 0.7651 (ptp) REVERT: x 398 MET cc_start: 0.9249 (mtt) cc_final: 0.8560 (mtm) REVERT: x 440 PHE cc_start: 0.9465 (m-10) cc_final: 0.8937 (m-10) REVERT: x 493 ASP cc_start: 0.8815 (t70) cc_final: 0.8382 (t0) REVERT: x 509 MET cc_start: 0.9271 (OUTLIER) cc_final: 0.8840 (tpp) REVERT: y 1 MET cc_start: 0.6866 (mmt) cc_final: 0.6501 (mpp) REVERT: y 18 LYS cc_start: 0.8974 (tppt) cc_final: 0.8490 (tppt) REVERT: y 23 TYR cc_start: 0.8599 (p90) cc_final: 0.7831 (p90) REVERT: y 141 THR cc_start: 0.9100 (OUTLIER) cc_final: 0.8625 (t) REVERT: z 47 GLU cc_start: 0.9560 (mm-30) cc_final: 0.8927 (mp0) REVERT: 4 104 TRP cc_start: 0.9322 (t-100) cc_final: 0.8926 (t-100) REVERT: 4 323 MET cc_start: 0.9014 (mmm) cc_final: 0.8033 (mmm) REVERT: 4 366 GLN cc_start: 0.8338 (tm-30) cc_final: 0.7826 (tm-30) REVERT: 4 410 GLN cc_start: 0.9213 (pt0) cc_final: 0.8963 (pp30) REVERT: 4 419 PHE cc_start: 0.8813 (m-10) cc_final: 0.8207 (m-80) REVERT: 5 66 ASP cc_start: 0.9391 (t0) cc_final: 0.9023 (p0) REVERT: 5 107 MET cc_start: 0.9374 (tpp) cc_final: 0.9092 (tmm) REVERT: LL 14 PHE cc_start: 0.8739 (t80) cc_final: 0.8386 (t80) REVERT: LL 79 GLU cc_start: 0.7681 (tp30) cc_final: 0.7170 (tm-30) REVERT: LL 105 GLN cc_start: 0.9102 (tp-100) cc_final: 0.8523 (pt0) REVERT: MM 237 MET cc_start: 0.6370 (OUTLIER) cc_final: 0.6158 (ppp) REVERT: MM 345 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7780 (tptt) REVERT: MM 540 MET cc_start: 0.8273 (mpp) cc_final: 0.7170 (mmm) REVERT: MM 1054 MET cc_start: 0.8877 (tpt) cc_final: 0.8529 (tpp) outliers start: 317 outliers final: 268 residues processed: 1447 average time/residue: 1.2778 time to fit residues: 3323.0045 Evaluate side-chains 1497 residues out of total 9292 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1197 time to evaluate : 8.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 LYS Chi-restraints excluded: chain A residue 15 ILE Chi-restraints excluded: chain A residue 48 ILE Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 112 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 161 ASP Chi-restraints excluded: chain B residue 60 LEU Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 87 VAL Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 220 VAL Chi-restraints excluded: chain B residue 278 ILE Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 300 ARG Chi-restraints excluded: chain B residue 324 VAL Chi-restraints excluded: chain B residue 327 CYS Chi-restraints excluded: chain B residue 351 LEU Chi-restraints excluded: chain B residue 356 LEU Chi-restraints excluded: chain B residue 382 THR Chi-restraints excluded: chain C residue 8 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 74 ILE Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 281 ILE Chi-restraints excluded: chain C residue 362 ASP Chi-restraints excluded: chain D residue 68 THR Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 152 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 120 THR Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 216 VAL Chi-restraints excluded: chain G residue 28 HIS Chi-restraints excluded: chain G residue 67 ILE Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 84 ARG Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain G residue 195 SER Chi-restraints excluded: chain G residue 197 VAL Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 176 LEU Chi-restraints excluded: chain I residue 27 THR Chi-restraints excluded: chain I residue 60 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 126 ASP Chi-restraints excluded: chain J residue 127 PHE Chi-restraints excluded: chain L residue 86 THR Chi-restraints excluded: chain L residue 139 LEU Chi-restraints excluded: chain M residue 2 SER Chi-restraints excluded: chain M residue 23 ILE Chi-restraints excluded: chain M residue 28 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 93 LYS Chi-restraints excluded: chain M residue 103 ILE Chi-restraints excluded: chain N residue 8 GLU Chi-restraints excluded: chain N residue 18 VAL Chi-restraints excluded: chain N residue 57 GLN Chi-restraints excluded: chain N residue 98 LEU Chi-restraints excluded: chain N residue 115 VAL Chi-restraints excluded: chain N residue 165 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 SER Chi-restraints excluded: chain O residue 21 SER Chi-restraints excluded: chain O residue 52 LEU Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 127 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain P residue 49 GLU Chi-restraints excluded: chain P residue 52 LEU Chi-restraints excluded: chain P residue 53 ASP Chi-restraints excluded: chain P residue 69 ARG Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 172 GLN Chi-restraints excluded: chain Q residue 22 ASP Chi-restraints excluded: chain Q residue 29 LEU Chi-restraints excluded: chain Q residue 81 VAL Chi-restraints excluded: chain Q residue 83 VAL Chi-restraints excluded: chain Q residue 121 CYS Chi-restraints excluded: chain Q residue 127 LEU Chi-restraints excluded: chain R residue 27 ASN Chi-restraints excluded: chain R residue 29 THR Chi-restraints excluded: chain R residue 49 THR Chi-restraints excluded: chain R residue 98 ARG Chi-restraints excluded: chain R residue 104 ARG Chi-restraints excluded: chain R residue 109 TYR Chi-restraints excluded: chain R residue 115 ILE Chi-restraints excluded: chain S residue 48 LEU Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 107 TYR Chi-restraints excluded: chain S residue 160 THR Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain T residue 42 ILE Chi-restraints excluded: chain T residue 63 VAL Chi-restraints excluded: chain T residue 79 MET Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain U residue 50 LEU Chi-restraints excluded: chain U residue 79 LEU Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain U residue 105 LEU Chi-restraints excluded: chain V residue 9 THR Chi-restraints excluded: chain V residue 14 SER Chi-restraints excluded: chain V residue 25 CYS Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 61 THR Chi-restraints excluded: chain V residue 89 ASP Chi-restraints excluded: chain V residue 102 ILE Chi-restraints excluded: chain W residue 35 ASP Chi-restraints excluded: chain W residue 42 VAL Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 133 LEU Chi-restraints excluded: chain W residue 155 VAL Chi-restraints excluded: chain W residue 220 TYR Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain Y residue 7 ASP Chi-restraints excluded: chain Y residue 37 LYS Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 54 ASP Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 80 VAL Chi-restraints excluded: chain Y residue 91 ASN Chi-restraints excluded: chain Y residue 114 ASP Chi-restraints excluded: chain Z residue 5 LEU Chi-restraints excluded: chain Z residue 53 VAL Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 105 LEU Chi-restraints excluded: chain a residue 131 SER Chi-restraints excluded: chain a residue 145 VAL Chi-restraints excluded: chain b residue 5 TRP Chi-restraints excluded: chain b residue 18 LEU Chi-restraints excluded: chain b residue 42 ILE Chi-restraints excluded: chain b residue 55 GLU Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 151 GLU Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 186 CYS Chi-restraints excluded: chain b residue 191 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 238 GLN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 355 ASN Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain b residue 363 VAL Chi-restraints excluded: chain b residue 369 ARG Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain b residue 492 LYS Chi-restraints excluded: chain b residue 524 LEU Chi-restraints excluded: chain b residue 588 ARG Chi-restraints excluded: chain b residue 621 GLU Chi-restraints excluded: chain c residue 34 LEU Chi-restraints excluded: chain c residue 42 ILE Chi-restraints excluded: chain c residue 67 VAL Chi-restraints excluded: chain c residue 93 LEU Chi-restraints excluded: chain c residue 97 ASP Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 83 GLU Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 40 SER Chi-restraints excluded: chain e residue 50 ILE Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 15 SER Chi-restraints excluded: chain f residue 37 THR Chi-restraints excluded: chain f residue 40 ASP Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 59 VAL Chi-restraints excluded: chain f residue 80 VAL Chi-restraints excluded: chain g residue 5 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 52 GLN Chi-restraints excluded: chain g residue 89 ILE Chi-restraints excluded: chain g residue 109 THR Chi-restraints excluded: chain g residue 110 GLU Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 44 ILE Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain h residue 118 ILE Chi-restraints excluded: chain i residue 18 THR Chi-restraints excluded: chain i residue 20 MET Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain j residue 15 SER Chi-restraints excluded: chain j residue 18 LEU Chi-restraints excluded: chain k residue 8 ILE Chi-restraints excluded: chain k residue 20 VAL Chi-restraints excluded: chain k residue 22 THR Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain l residue 6 SER Chi-restraints excluded: chain l residue 9 ILE Chi-restraints excluded: chain l residue 23 LEU Chi-restraints excluded: chain l residue 31 THR Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain m residue 18 LYS Chi-restraints excluded: chain m residue 30 TYR Chi-restraints excluded: chain m residue 83 VAL Chi-restraints excluded: chain m residue 132 LEU Chi-restraints excluded: chain m residue 167 ASP Chi-restraints excluded: chain m residue 221 SER Chi-restraints excluded: chain m residue 255 LEU Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain m residue 332 ILE Chi-restraints excluded: chain m residue 393 VAL Chi-restraints excluded: chain m residue 403 VAL Chi-restraints excluded: chain n residue 80 PHE Chi-restraints excluded: chain n residue 111 SER Chi-restraints excluded: chain n residue 131 ASP Chi-restraints excluded: chain n residue 145 LEU Chi-restraints excluded: chain n residue 157 ASN Chi-restraints excluded: chain n residue 248 LEU Chi-restraints excluded: chain n residue 374 ASP Chi-restraints excluded: chain n residue 448 LEU Chi-restraints excluded: chain p residue 73 THR Chi-restraints excluded: chain r residue 5 ASP Chi-restraints excluded: chain r residue 157 VAL Chi-restraints excluded: chain r residue 211 GLN Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 258 VAL Chi-restraints excluded: chain s residue 2 ARG Chi-restraints excluded: chain s residue 3 VAL Chi-restraints excluded: chain s residue 15 LEU Chi-restraints excluded: chain s residue 47 ASP Chi-restraints excluded: chain u residue 9 CYS Chi-restraints excluded: chain u residue 10 SER Chi-restraints excluded: chain u residue 77 VAL Chi-restraints excluded: chain v residue 60 PHE Chi-restraints excluded: chain v residue 72 MET Chi-restraints excluded: chain v residue 225 GLU Chi-restraints excluded: chain v residue 244 MET Chi-restraints excluded: chain v residue 268 MET Chi-restraints excluded: chain v residue 298 ASP Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 31 SER Chi-restraints excluded: chain w residue 52 SER Chi-restraints excluded: chain w residue 71 LYS Chi-restraints excluded: chain w residue 86 VAL Chi-restraints excluded: chain x residue 63 LEU Chi-restraints excluded: chain x residue 122 THR Chi-restraints excluded: chain x residue 159 MET Chi-restraints excluded: chain x residue 201 ILE Chi-restraints excluded: chain x residue 424 ASN Chi-restraints excluded: chain x residue 509 MET Chi-restraints excluded: chain y residue 17 SER Chi-restraints excluded: chain y residue 24 CYS Chi-restraints excluded: chain y residue 141 THR Chi-restraints excluded: chain z residue 41 LEU Chi-restraints excluded: chain z residue 42 LEU Chi-restraints excluded: chain 4 residue 61 VAL Chi-restraints excluded: chain 4 residue 66 LEU Chi-restraints excluded: chain 4 residue 77 GLU Chi-restraints excluded: chain 4 residue 85 ASN Chi-restraints excluded: chain 4 residue 122 ASP Chi-restraints excluded: chain 4 residue 146 HIS Chi-restraints excluded: chain 4 residue 161 TYR Chi-restraints excluded: chain 4 residue 177 LEU Chi-restraints excluded: chain 4 residue 197 LEU Chi-restraints excluded: chain 4 residue 202 LEU Chi-restraints excluded: chain 4 residue 222 LEU Chi-restraints excluded: chain 4 residue 251 LEU Chi-restraints excluded: chain 4 residue 268 VAL Chi-restraints excluded: chain 4 residue 334 LEU Chi-restraints excluded: chain 4 residue 361 VAL Chi-restraints excluded: chain 4 residue 387 VAL Chi-restraints excluded: chain 4 residue 397 SER Chi-restraints excluded: chain 4 residue 402 VAL Chi-restraints excluded: chain 4 residue 518 ASP Chi-restraints excluded: chain 4 residue 543 LEU Chi-restraints excluded: chain KK residue 81 PHE Chi-restraints excluded: chain KK residue 83 ASN Chi-restraints excluded: chain KK residue 87 ASN Chi-restraints excluded: chain LL residue 7 ILE Chi-restraints excluded: chain LL residue 34 ASP Chi-restraints excluded: chain LL residue 48 GLU Chi-restraints excluded: chain LL residue 88 ASP Chi-restraints excluded: chain LL residue 101 ASN Chi-restraints excluded: chain MM residue 223 THR Chi-restraints excluded: chain MM residue 227 THR Chi-restraints excluded: chain MM residue 237 MET Chi-restraints excluded: chain MM residue 345 LYS Chi-restraints excluded: chain MM residue 531 TRP Chi-restraints excluded: chain MM residue 635 ILE Chi-restraints excluded: chain MM residue 735 LEU Chi-restraints excluded: chain MM residue 846 LEU Chi-restraints excluded: chain MM residue 992 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1389 random chunks: chunk 875 optimal weight: 0.9990 chunk 1173 optimal weight: 10.0000 chunk 337 optimal weight: 0.8980 chunk 1016 optimal weight: 10.0000 chunk 162 optimal weight: 0.7980 chunk 306 optimal weight: 5.9990 chunk 1103 optimal weight: 10.0000 chunk 461 optimal weight: 0.9990 chunk 1133 optimal weight: 10.0000 chunk 139 optimal weight: 3.9990 chunk 203 optimal weight: 5.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 34 GLN ** S 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 25 ASN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 614 ASN ** e 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 315 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 69 GLN r 4 ASN ** r 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 191 ASN ** y 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 82 GLN ** 4 394 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 403 HIS ** LL 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MM 703 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MM 838 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.054160 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.2697 r_free = 0.2697 target = 0.038527 restraints weight = 949449.139| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.2738 r_free = 0.2738 target = 0.040061 restraints weight = 367483.800| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 60)----------------| | r_work = 0.2764 r_free = 0.2764 target = 0.041048 restraints weight = 215976.451| |-----------------------------------------------------------------------------| r_work (final): 0.2745 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2745 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2745 r_free = 0.2745 target_work(ls_wunit_k1) = 0.040 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2719 r_free = 0.2719 target_work(ls_wunit_k1) = 0.038 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2719 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8781 moved from start: 0.4296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 167427 Z= 0.162 Angle : 0.647 14.542 242315 Z= 0.326 Chirality : 0.037 0.346 29815 Planarity : 0.004 0.099 18330 Dihedral : 23.596 179.912 63579 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 15.92 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.16 % Favored : 92.68 % Rotamer: Outliers : 2.53 % Allowed : 19.98 % Favored : 77.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.44 % Cis-general : 0.26 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.08), residues: 10649 helix: 0.74 (0.08), residues: 4041 sheet: -0.41 (0.14), residues: 1354 loop : -1.57 (0.08), residues: 5254 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRPMM 531 HIS 0.010 0.001 HIS e 20 PHE 0.052 0.001 PHE Q 44 TYR 0.032 0.001 TYR n 64 ARG 0.029 0.000 ARG u 30 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 49667.25 seconds wall clock time: 867 minutes 50.93 seconds (52070.93 seconds total)