Starting phenix.real_space_refine on Mon Feb 19 03:32:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6elz_3891/02_2024/6elz_3891.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6elz_3891/02_2024/6elz_3891.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6elz_3891/02_2024/6elz_3891.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6elz_3891/02_2024/6elz_3891.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6elz_3891/02_2024/6elz_3891.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6elz_3891/02_2024/6elz_3891.pdb" } resolution = 3.3 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= 0.019 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 2679 5.49 5 S 210 5.16 5 C 74929 2.51 5 N 24463 2.21 5 O 32605 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "L ARG 42": "NH1" <-> "NH2" Residue "L ARG 49": "NH1" <-> "NH2" Residue "L ARG 73": "NH1" <-> "NH2" Residue "L PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 20": "NH1" <-> "NH2" Residue "N PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 92": "NH1" <-> "NH2" Residue "Q GLU 95": "OE1" <-> "OE2" Residue "R ARG 5": "NH1" <-> "NH2" Residue "R ARG 104": "NH1" <-> "NH2" Residue "R ARG 110": "NH1" <-> "NH2" Residue "R TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 126": "OE1" <-> "OE2" Residue "S ARG 28": "NH1" <-> "NH2" Residue "S ARG 117": "NH1" <-> "NH2" Residue "S TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 108": "NH1" <-> "NH2" Residue "T ARG 139": "NH1" <-> "NH2" Residue "Z PHE 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 84": "NH1" <-> "NH2" Residue "Z PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 99": "OE1" <-> "OE2" Residue "Z ARG 135": "NH1" <-> "NH2" Residue "c ARG 52": "NH1" <-> "NH2" Residue "c PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "f PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 63": "NH1" <-> "NH2" Residue "O TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 56": "OD1" <-> "OD2" Residue "O PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 100": "OE1" <-> "OE2" Residue "O PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 32": "NH1" <-> "NH2" Residue "V GLU 68": "OE1" <-> "OE2" Residue "V ARG 70": "NH1" <-> "NH2" Residue "V ARG 88": "NH1" <-> "NH2" Residue "P ARG 3": "NH1" <-> "NH2" Residue "P ARG 56": "NH1" <-> "NH2" Residue "P ARG 126": "NH1" <-> "NH2" Residue "P TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 181": "NH1" <-> "NH2" Residue "X PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "h ARG 105": "NH1" <-> "NH2" Residue "h TYR 116": "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 "B PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 298": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 369": "NH1" <-> "NH2" Residue "C ARG 3": "NH1" <-> "NH2" Residue "C TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 69": "NH1" <-> "NH2" Residue "C TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 326": "NH1" <-> "NH2" Residue "C PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "A ARG 92": "NH1" <-> "NH2" Residue "A PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 167": "NH1" <-> "NH2" Residue "K ARG 34": "NH1" <-> "NH2" Residue "K ARG 170": "NH1" <-> "NH2" Residue "K ARG 240": "NH1" <-> "NH2" Residue "K ARG 277": "NH1" <-> "NH2" Residue "K ARG 285": "NH1" <-> "NH2" Residue "m TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 362": "NH1" <-> "NH2" Residue "m PHE 650": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 750": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 794": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 479": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 31": "NH1" <-> "NH2" Residue "W ARG 49": "NH1" <-> "NH2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "W ARG 166": "NH1" <-> "NH2" Residue "W ARG 198": "NH1" <-> "NH2" Residue "l TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 37": "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 ASP 80": "OD1" <-> "OD2" 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 PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 278": "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 "o ARG 97": "NH1" <-> "NH2" Residue "o ARG 121": "NH1" <-> "NH2" Residue "o PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 207": "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 44": "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 ARG 174": "NH1" <-> "NH2" Residue "n TYR 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 369": "NH1" <-> "NH2" Residue "n ARG 414": "NH1" <-> "NH2" Residue "n ARG 424": "NH1" <-> "NH2" Residue "r TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 9": "NH1" <-> "NH2" Residue "r ARG 30": "NH1" <-> "NH2" Residue "r ARG 149": "NH1" <-> "NH2" Residue "r ARG 163": "NH1" <-> "NH2" Residue "r ARG 164": "NH1" <-> "NH2" Residue "r ARG 251": "NH1" <-> "NH2" Residue "s ARG 2": "NH1" <-> "NH2" Residue "t ARG 30": "NH1" <-> "NH2" Residue "t ARG 74": "NH1" <-> "NH2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 130": "NH1" <-> "NH2" Residue "t ARG 146": "NH1" <-> "NH2" Residue "t ARG 148": "NH1" <-> "NH2" Residue "t ARG 205": "NH1" <-> "NH2" Residue "t ARG 211": "NH1" <-> "NH2" Residue "t ARG 213": "NH1" <-> "NH2" Residue "t ARG 275": "NH1" <-> "NH2" Residue "t ARG 299": "NH1" <-> "NH2" Residue "y TYR 23": "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 PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 29": "NH1" <-> "NH2" Residue "p TYR 389": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 417": "NH1" <-> "NH2" Residue "q PHE 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 2": "NH1" <-> "NH2" 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 "v ARG 7": "NH1" <-> "NH2" Residue "v TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 684": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 690": "NH1" <-> "NH2" Residue "I ARG 193": "NH1" <-> "NH2" Residue "I ARG 195": "NH1" <-> "NH2" Residue "I PHE 327": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 520": "NH1" <-> "NH2" Residue "I ARG 523": "NH1" <-> "NH2" Residue "J ARG 258": "NH1" <-> "NH2" Residue "E GLU 94": "OE1" <-> "OE2" Residue "E GLU 109": "OE1" <-> "OE2" Residue "E GLU 129": "OE1" <-> "OE2" Residue "G ARG 204": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 108": "NH1" <-> "NH2" Time to flip residues: 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 134887 Number of models: 1 Model: "" Number of chains: 55 Chain: "1" Number of atoms: 52595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2457, 52595 Inner-chain residues flagged as termini: ['pdbres=" A 12404 "'] Classifications: {'RNA': 2457} Modifications used: {'5*END': 1, 'rna2p_pur': 257, 'rna2p_pyr': 184, 'rna3p_pur': 1115, 'rna3p_pyr': 901} Link IDs: {'rna2p': 441, 'rna3p': 2015} Chain breaks: 17 Chain: "2" Number of atoms: 3353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 3353 Classifications: {'RNA': 158} Modifications used: {'rna2p_pur': 17, 'rna2p_pyr': 16, 'rna3p_pur': 61, 'rna3p_pyr': 64} Link IDs: {'rna2p': 32, 'rna3p': 125} Chain: "6" Number of atoms: 1370 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 1370 Classifications: {'RNA': 65} Modifications used: {'rna2p_pur': 8, 'rna2p_pyr': 20, 'rna3p_pur': 21, 'rna3p_pyr': 16} Link IDs: {'rna2p': 27, 'rna3p': 37} Chain breaks: 1 Chain: "L" Number of atoms: 998 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 998 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 5, 'TRANS': 116} Chain breaks: 1 Chain: "N" Number of atoms: 1587 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1587 Classifications: {'peptide': 186} Link IDs: {'PTRANS': 4, 'TRANS': 181} Chain breaks: 1 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: 964 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 964 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 2, 'TRANS': 117} Chain breaks: 1 Chain: "S" Number of atoms: 1432 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1432 Classifications: {'peptide': 170} Link IDs: {'PTRANS': 7, 'TRANS': 162} Chain: "T" Number of atoms: 422 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 422 Classifications: {'peptide': 55} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 49} Chain: "U" Number of atoms: 778 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 778 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} 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: "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: 1009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1009 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 5, 'TRANS': 119} 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: "i" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 658 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Chain: "j" Number of atoms: 580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 580 Classifications: {'peptide': 73} Link IDs: {'PCIS': 1, 'TRANS': 71} 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: "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: "V" Number of atoms: 993 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 993 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 7, 'TRANS': 126} Chain: "a" Number of atoms: 626 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 626 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} 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 breaks: 1 Chain: "X" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1100 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 6, 'TRANS': 134} 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: "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: "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: "B" Number of atoms: 2702 Number of conformers: 1 Conformer: "" Number of residues, atoms: 341, 2702 Classifications: {'peptide': 341} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 329} Chain breaks: 1 Chain: "C" Number of atoms: 2731 Number of conformers: 1 Conformer: "" Number of residues, atoms: 359, 2731 Classifications: {'peptide': 359} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 341} Chain: "H" Number of atoms: 1510 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1510 Classifications: {'peptide': 190} Link IDs: {'PTRANS': 4, 'TRANS': 185} Chain: "A" Number of atoms: 1623 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1623 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 12, 'TRANS': 185} Chain breaks: 2 Chain: "K" Number of atoms: 2073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2073 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 10, 'TRANS': 246} Chain breaks: 1 Chain: "m" Number of atoms: 5223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 645, 5223 Classifications: {'peptide': 645} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 46, 'TRANS': 597} Chain breaks: 1 Chain: "D" Number of atoms: 1590 Number of conformers: 1 Conformer: "" Number of residues, atoms: 194, 1590 Classifications: {'peptide': 194} Link IDs: {'PTRANS': 9, 'TRANS': 184} Chain breaks: 2 Chain: "W" Number of atoms: 1870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1870 Classifications: {'peptide': 232} Link IDs: {'PTRANS': 9, 'TRANS': 222} Chain: "l" Number of atoms: 1377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1377 Classifications: {'peptide': 174} Link IDs: {'PTRANS': 8, 'TRANS': 165} Chain breaks: 1 Chain: "b" Number of atoms: 3410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 421, 3410 Classifications: {'peptide': 421} Link IDs: {'PTRANS': 20, 'TRANS': 400} Chain breaks: 3 Chain: "o" Number of atoms: 1107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1107 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 3, 'TRANS': 129} Chain: "n" Number of atoms: 3369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 411, 3369 Classifications: {'peptide': 411} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 389} Chain breaks: 3 Chain: "r" Number of atoms: 1438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1438 Classifications: {'peptide': 176} Link IDs: {'PTRANS': 7, 'TRANS': 168} Chain breaks: 2 Chain: "s" Number of atoms: 301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 301 Classifications: {'peptide': 36} Link IDs: {'TRANS': 35} Chain: "t" Number of atoms: 2328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2328 Classifications: {'peptide': 290} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 279} Chain breaks: 1 Chain: "y" Number of atoms: 1701 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1701 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 7, 'TRANS': 217} 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: "p" Number of atoms: 2321 Number of conformers: 1 Conformer: "" Number of residues, atoms: 298, 2321 Classifications: {'peptide': 298} Link IDs: {'PTRANS': 7, 'TRANS': 290} Chain breaks: 4 Chain: "q" Number of atoms: 2485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 317, 2485 Classifications: {'peptide': 317} Link IDs: {'PTRANS': 15, 'TRANS': 301} Chain breaks: 1 Chain: "u" Number of atoms: 976 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 976 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 4, 'TRANS': 111} Chain: "v" Number of atoms: 1087 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 1087 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 2, 'TRANS': 127} Chain breaks: 2 Chain: "w" Number of atoms: 3511 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3511 Classifications: {'peptide': 436} Link IDs: {'PTRANS': 16, 'TRANS': 419} Chain breaks: 4 Chain: "I" Number of atoms: 3470 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3470 Classifications: {'peptide': 433} Link IDs: {'PTRANS': 13, 'TRANS': 419} Chain breaks: 5 Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 1215 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1215 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 3, 'TRANS': 141} 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: "G" Number of atoms: 1438 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1438 Classifications: {'peptide': 184} Link IDs: {'PTRANS': 9, 'TRANS': 174} Chain breaks: 1 Chain: "M" Number of atoms: 1053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1053 Classifications: {'peptide': 136} Link IDs: {'PTRANS': 4, 'TRANS': 131} Chain: "j" 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 70686 SG CYS j 19 112.033 111.311 133.164 1.00 47.24 S ATOM 70711 SG CYS j 22 111.025 113.746 135.871 1.00 46.20 S ATOM 70811 SG CYS j 34 110.067 110.185 136.040 1.00 44.01 S ATOM 70829 SG CYS j 37 108.470 112.565 133.778 1.00 36.71 S Residues with excluded nonbonded symmetry interactions: 212 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 200 not shown) Time building chain proxies: 49.94, per 1000 atoms: 0.37 Number of scatterers: 134887 At special positions: 0 Unit cell: (233.06, 201.624, 323.032, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 210 16.00 P 2679 15.00 O 32605 8.00 N 24463 7.00 C 74929 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS g 44 " - pdb=" SG CYS g 47 " distance=2.05 Simple disulfide: pdb=" SG CYS g 44 " - pdb=" SG CYS g 81 " distance=2.04 Simple disulfide: pdb=" SG CYS g 47 " - pdb=" SG CYS g 81 " distance=2.03 Simple disulfide: pdb=" SG CYS g 47 " - pdb=" SG CYS g 84 " distance=2.04 Simple disulfide: pdb=" SG CYS I 510 " - pdb=" SG CYS I 575 " 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: 47.66 Conformation dependent library (CDL) restraints added in 10.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN j 100 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 22 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 37 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 34 " pdb="ZN ZN j 100 " - pdb=" SG CYS j 19 " Number of angles added : 6 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18348 Finding SS restraints... Secondary structure from input PDB file: 339 helices and 103 sheets defined 40.0% alpha, 15.1% beta 822 base pairs and 1187 stacking pairs defined. Time for finding SS restraints: 40.64 Creating SS restraints... Processing helix chain 'L' and resid 27 through 46 Processing helix chain 'L' and resid 61 through 66 removed outlier: 4.073A pdb=" N TYR L 65 " --> pdb=" O PRO L 61 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 84 Processing helix chain 'L' and resid 86 through 91 Processing helix chain 'L' and resid 105 through 123 Processing helix chain 'N' and resid 3 through 11 Processing helix chain 'N' and resid 16 through 33 removed outlier: 3.808A pdb=" N TRP N 28 " --> pdb=" O ARG N 24 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS N 33 " --> pdb=" O GLU N 29 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 51 Processing helix chain 'N' and resid 88 through 92 Processing helix chain 'N' and resid 97 through 110 removed outlier: 3.596A pdb=" N THR N 101 " --> pdb=" O SER N 97 " (cutoff:3.500A) Processing helix chain 'N' and resid 139 through 144 Processing helix chain 'N' and resid 148 through 157 Proline residue: N 154 - end of helix removed outlier: 3.777A pdb=" N LYS N 157 " --> pdb=" O PRO N 154 " (cutoff:3.500A) Processing helix chain 'N' and resid 165 through 172 Processing helix chain 'N' and resid 186 through 195 Processing helix chain 'Q' and resid 23 through 40 removed outlier: 3.559A pdb=" N PHE Q 35 " --> pdb=" O LYS Q 31 " (cutoff:3.500A) Processing helix chain 'Q' and resid 42 through 52 removed outlier: 3.965A pdb=" N LYS Q 46 " --> pdb=" O ALA Q 42 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N VAL Q 47 " --> pdb=" O PRO Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 64 through 73 Processing helix chain 'Q' and resid 107 through 118 Processing helix chain 'Q' and resid 123 through 131 removed outlier: 3.583A pdb=" N LEU Q 127 " --> pdb=" O THR Q 123 " (cutoff:3.500A) Processing helix chain 'R' and resid 4 through 16 Processing helix chain 'R' and resid 28 through 35 removed outlier: 3.581A pdb=" N ILE R 32 " --> pdb=" O GLU R 28 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 47 Processing helix chain 'R' and resid 90 through 112 removed outlier: 3.601A pdb=" N VAL R 94 " --> pdb=" O PRO R 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 116 through 129 Processing helix chain 'R' and resid 134 through 150 removed outlier: 3.572A pdb=" N LEU R 138 " --> pdb=" O HIS R 134 " (cutoff:3.500A) Processing helix chain 'S' and resid 33 through 49 removed outlier: 3.813A pdb=" N LYS S 47 " --> pdb=" O TYR S 43 " (cutoff:3.500A) Processing helix chain 'S' and resid 98 through 115 Processing helix chain 'S' and resid 137 through 142 Processing helix chain 'T' and resid 102 through 121 removed outlier: 3.826A pdb=" N LEU T 106 " --> pdb=" O ARG T 102 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N GLU T 107 " --> pdb=" O GLN T 103 " (cutoff:3.500A) Processing helix chain 'U' and resid 19 through 25 Processing helix chain 'U' and resid 30 through 41 Processing helix chain 'U' and resid 72 through 87 Processing helix chain 'Z' and resid 60 through 66 Processing helix chain 'Z' and resid 89 through 93 removed outlier: 4.111A pdb=" N LYS Z 93 " --> pdb=" O GLU Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 105 through 123 removed outlier: 3.586A pdb=" N GLU Z 109 " --> pdb=" O SER Z 105 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL Z 113 " --> pdb=" O GLU Z 109 " (cutoff:3.500A) Processing helix chain 'c' and resid 10 through 21 removed outlier: 3.599A pdb=" N LEU c 16 " --> pdb=" O GLN c 12 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N VAL c 17 " --> pdb=" O LYS c 13 " (cutoff:3.500A) Processing helix chain 'c' and resid 26 through 36 removed outlier: 3.636A pdb=" N THR c 30 " --> pdb=" O GLY c 26 " (cutoff:3.500A) Processing helix chain 'c' and resid 49 through 64 Processing helix chain 'c' and resid 73 through 82 Processing helix chain 'd' and resid 16 through 20 Processing helix chain 'd' and resid 24 through 26 No H-bonds generated for 'chain 'd' and resid 24 through 26' Processing helix chain 'd' and resid 27 through 45 removed outlier: 3.541A pdb=" N ARG d 31 " --> pdb=" O LYS d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 52 through 60 Processing helix chain 'd' and resid 61 through 63 No H-bonds generated for 'chain 'd' and resid 61 through 63' Processing helix chain 'e' and resid 54 through 58 Processing helix chain 'e' and resid 60 through 64 removed outlier: 3.675A pdb=" N LYS e 64 " --> pdb=" O LYS e 61 " (cutoff:3.500A) Processing helix chain 'e' and resid 78 through 83 Processing helix chain 'e' and resid 84 through 86 No H-bonds generated for 'chain 'e' and resid 84 through 86' Processing helix chain 'e' and resid 101 through 116 removed outlier: 3.884A pdb=" N VAL e 106 " --> pdb=" O ALA e 102 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N VAL e 107 " --> pdb=" O LYS e 103 " (cutoff:3.500A) Processing helix chain 'f' and resid 37 through 42 removed outlier: 3.684A pdb=" N ALA f 41 " --> pdb=" O THR f 37 " (cutoff:3.500A) Processing helix chain 'g' and resid 58 through 64 removed outlier: 3.569A pdb=" N TYR g 62 " --> pdb=" O PRO g 59 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N THR g 64 " --> pdb=" O GLN g 61 " (cutoff:3.500A) Processing helix chain 'g' and resid 66 through 70 Processing helix chain 'g' and resid 82 through 113 removed outlier: 3.510A pdb=" N ARG g 88 " --> pdb=" O CYS g 84 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ILE g 100 " --> pdb=" O GLU g 96 " (cutoff:3.500A) Processing helix chain 'i' and resid 34 through 49 removed outlier: 3.545A pdb=" N ILE i 47 " --> pdb=" O LEU i 43 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLY i 49 " --> pdb=" O ARG i 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 64 removed outlier: 3.775A pdb=" N ASP i 59 " --> pdb=" O ARG i 55 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG i 62 " --> pdb=" O ILE i 58 " (cutoff:3.500A) Processing helix chain 'i' and resid 65 through 77 Processing helix chain 'i' and resid 79 through 99 removed outlier: 3.599A pdb=" N ALA i 85 " --> pdb=" O THR i 81 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ARG i 99 " --> pdb=" O ALA i 95 " (cutoff:3.500A) Processing helix chain 'j' and resid 50 through 56 Processing helix chain 'j' and resid 69 through 77 Processing helix chain 'k' and resid 7 through 16 removed outlier: 3.638A pdb=" N PHE k 11 " --> pdb=" O ASP k 7 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ARG k 16 " --> pdb=" O LEU k 12 " (cutoff:3.500A) Processing helix chain 'k' and resid 59 through 69 removed outlier: 3.837A pdb=" N GLN k 67 " --> pdb=" O LYS k 63 " (cutoff:3.500A) Processing helix chain 'O' and resid 15 through 29 removed outlier: 3.751A pdb=" N LYS O 25 " --> pdb=" O SER O 21 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLN O 26 " --> pdb=" O VAL O 22 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 58 Processing helix chain 'O' and resid 75 through 86 removed outlier: 4.281A pdb=" N ALA O 83 " --> pdb=" O ILE O 79 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU O 84 " --> pdb=" O PHE O 80 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLY O 86 " --> pdb=" O LYS O 82 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 100 Processing helix chain 'O' and resid 120 through 123 Processing helix chain 'O' and resid 124 through 129 Processing helix chain 'O' and resid 137 through 144 removed outlier: 4.183A pdb=" N LEU O 141 " --> pdb=" O THR O 137 " (cutoff:3.500A) Processing helix chain 'O' and resid 149 through 185 removed outlier: 3.535A pdb=" N SER O 163 " --> pdb=" O LYS O 159 " (cutoff:3.500A) Processing helix chain 'O' and resid 189 through 197 removed outlier: 3.606A pdb=" N ALA O 196 " --> pdb=" O LYS O 192 " (cutoff:3.500A) Processing helix chain 'V' and resid 119 through 126 Processing helix chain 'V' and resid 126 through 132 removed outlier: 3.633A pdb=" N ALA V 130 " --> pdb=" O TRP V 126 " (cutoff:3.500A) Processing helix chain 'a' and resid 86 through 92 Processing helix chain 'a' and resid 104 through 108 Processing helix chain 'a' and resid 131 through 142 removed outlier: 3.578A pdb=" N ILE a 138 " --> pdb=" O ALA a 134 " (cutoff:3.500A) Processing helix chain 'P' and resid 10 through 12 No H-bonds generated for 'chain 'P' and resid 10 through 12' Processing helix chain 'P' and resid 25 through 35 removed outlier: 4.332A pdb=" N GLU P 31 " --> pdb=" O LYS P 27 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 52 Processing helix chain 'P' and resid 84 through 106 Processing helix chain 'P' and resid 169 through 183 Processing helix chain 'X' and resid 4 through 16 removed outlier: 3.754A pdb=" N THR X 8 " --> pdb=" O SER X 4 " (cutoff:3.500A) Processing helix chain 'X' and resid 58 through 62 Processing helix chain 'X' and resid 69 through 78 removed outlier: 3.629A pdb=" N GLU X 77 " --> pdb=" O MET X 73 " (cutoff:3.500A) Processing helix chain 'X' and resid 91 through 103 Processing helix chain 'X' and resid 131 through 140 Processing helix chain 'Y' and resid 11 through 21 Processing helix chain 'Y' and resid 23 through 31 removed outlier: 3.830A pdb=" N VAL Y 29 " --> pdb=" O SER Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 36 through 43 Processing helix chain 'Y' and resid 75 through 78 Processing helix chain 'Y' and resid 112 through 122 Processing helix chain 'h' and resid 5 through 10 removed outlier: 3.672A pdb=" N LEU h 9 " --> pdb=" O LYS h 5 " (cutoff:3.500A) Processing helix chain 'h' and resid 13 through 35 removed outlier: 3.986A pdb=" N VAL h 33 " --> pdb=" O ALA h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 42 through 70 removed outlier: 4.046A pdb=" N THR h 46 " --> pdb=" O PRO h 42 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA h 65 " --> pdb=" O GLN h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 85 through 90 Processing helix chain 'h' and resid 93 through 99 Processing helix chain 'h' and resid 101 through 111 removed outlier: 3.503A pdb=" N ARG h 105 " --> pdb=" O THR h 101 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LYS h 106 " --> pdb=" O GLU h 102 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 72 Processing helix chain 'F' and resid 96 through 106 removed outlier: 4.131A pdb=" N VAL F 102 " --> pdb=" O LYS F 98 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLN F 104 " --> pdb=" O ARG F 100 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 130 removed outlier: 3.799A pdb=" N GLU F 125 " --> pdb=" O LYS F 121 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LEU F 126 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE F 130 " --> pdb=" O LEU F 126 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 151 removed outlier: 3.547A pdb=" N ILE F 144 " --> pdb=" O SER F 140 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 174 removed outlier: 3.894A pdb=" N ILE F 169 " --> pdb=" O ASP F 165 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ASN F 172 " --> pdb=" O ILE F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 175 through 177 No H-bonds generated for 'chain 'F' and resid 175 through 177' Processing helix chain 'F' and resid 180 through 190 Processing helix chain 'F' and resid 194 through 202 Processing helix chain 'F' and resid 222 through 226 removed outlier: 3.745A pdb=" N GLY F 226 " --> pdb=" O PHE F 223 " (cutoff:3.500A) Processing helix chain 'F' and resid 235 through 244 removed outlier: 3.719A pdb=" N SER F 242 " --> pdb=" O LYS F 238 " (cutoff:3.500A) Processing helix chain 'B' and resid 111 through 118 removed outlier: 3.636A pdb=" N LYS B 115 " --> pdb=" O SER B 111 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 138 Processing helix chain 'B' and resid 143 through 154 removed outlier: 3.567A pdb=" N TYR B 154 " --> pdb=" O ARG B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 187 through 197 Processing helix chain 'B' and resid 347 through 352 removed outlier: 3.718A pdb=" N GLU B 352 " --> pdb=" O ARG B 348 " (cutoff:3.500A) Processing helix chain 'B' and resid 372 through 381 removed outlier: 3.507A pdb=" N LYS B 376 " --> pdb=" O THR B 372 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY B 381 " --> pdb=" O HIS B 377 " (cutoff:3.500A) Processing helix chain 'C' and resid 31 through 44 removed outlier: 4.184A pdb=" N SER C 41 " --> pdb=" O THR C 37 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 128 Processing helix chain 'C' and resid 133 through 139 Processing helix chain 'C' and resid 154 through 157 Processing helix chain 'C' and resid 161 through 173 Processing helix chain 'C' and resid 174 through 181 removed outlier: 4.104A pdb=" N VAL C 181 " --> pdb=" O ASP C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 214 through 219 Processing helix chain 'C' and resid 234 through 239 Processing helix chain 'C' and resid 240 through 243 Processing helix chain 'C' and resid 253 through 263 removed outlier: 4.668A pdb=" N ASP C 259 " --> pdb=" O PHE C 255 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLN C 260 " --> pdb=" O THR C 256 " (cutoff:3.500A) Processing helix chain 'C' and resid 286 through 291 Processing helix chain 'C' and resid 292 through 299 Processing helix chain 'C' and resid 320 through 327 Processing helix chain 'C' and resid 330 through 337 Processing helix chain 'C' and resid 352 through 360 Processing helix chain 'H' and resid 61 through 84 removed outlier: 4.091A pdb=" N THR H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LYS H 72 " --> pdb=" O LEU H 68 " (cutoff:3.500A) Processing helix chain 'H' and resid 150 through 164 Processing helix chain 'A' and resid 42 through 56 Processing helix chain 'A' and resid 73 through 82 Processing helix chain 'A' and resid 140 through 144 removed outlier: 3.700A pdb=" N PHE A 143 " --> pdb=" O ASP A 140 " (cutoff:3.500A) Processing helix chain 'A' and resid 146 through 159 removed outlier: 3.596A pdb=" N ILE A 152 " --> pdb=" O HIS A 148 " (cutoff:3.500A) Processing helix chain 'K' and resid 33 through 49 removed outlier: 3.696A pdb=" N VAL K 37 " --> pdb=" O PRO K 33 " (cutoff:3.500A) Processing helix chain 'K' and resid 71 through 77 Processing helix chain 'K' and resid 106 through 113 Processing helix chain 'K' and resid 130 through 135 Processing helix chain 'K' and resid 136 through 145 removed outlier: 3.957A pdb=" N LEU K 140 " --> pdb=" O SER K 136 " (cutoff:3.500A) Processing helix chain 'K' and resid 166 through 175 Processing helix chain 'K' and resid 184 through 188 removed outlier: 4.550A pdb=" N THR K 188 " --> pdb=" O ASP K 184 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 184 through 188' Processing helix chain 'K' and resid 189 through 194 removed outlier: 3.794A pdb=" N LEU K 193 " --> pdb=" O SER K 189 " (cutoff:3.500A) Processing helix chain 'K' and resid 218 through 232 removed outlier: 3.823A pdb=" N LEU K 222 " --> pdb=" O SER K 218 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN K 225 " --> pdb=" O THR K 221 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LYS K 227 " --> pdb=" O THR K 223 " (cutoff:3.500A) Processing helix chain 'K' and resid 256 through 274 removed outlier: 3.825A pdb=" N ASP K 261 " --> pdb=" O GLU K 257 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N LYS K 272 " --> pdb=" O GLU K 268 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA K 273 " --> pdb=" O GLN K 269 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N TYR K 274 " --> pdb=" O LEU K 270 " (cutoff:3.500A) Processing helix chain 'K' and resid 297 through 301 removed outlier: 3.548A pdb=" N GLU K 300 " --> pdb=" O VAL K 297 " (cutoff:3.500A) Processing helix chain 'm' and resid 187 through 194 Processing helix chain 'm' and resid 217 through 229 Processing helix chain 'm' and resid 262 through 266 Processing helix chain 'm' and resid 269 through 285 removed outlier: 4.061A pdb=" N ARG m 281 " --> pdb=" O MET m 277 " (cutoff:3.500A) Processing helix chain 'm' and resid 290 through 300 removed outlier: 3.962A pdb=" N LYS m 295 " --> pdb=" O PRO m 291 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N GLU m 296 " --> pdb=" O LYS m 292 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS m 298 " --> pdb=" O LEU m 294 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS m 300 " --> pdb=" O GLU m 296 " (cutoff:3.500A) Processing helix chain 'm' and resid 349 through 357 removed outlier: 3.749A pdb=" N GLU m 355 " --> pdb=" O LYS m 351 " (cutoff:3.500A) Processing helix chain 'm' and resid 383 through 396 removed outlier: 3.708A pdb=" N TYR m 395 " --> pdb=" O SER m 391 " (cutoff:3.500A) Processing helix chain 'm' and resid 408 through 413 removed outlier: 3.816A pdb=" N SER m 411 " --> pdb=" O ASP m 408 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ILE m 413 " --> pdb=" O ASN m 410 " (cutoff:3.500A) Processing helix chain 'm' and resid 418 through 423 removed outlier: 4.083A pdb=" N ARG m 423 " --> pdb=" O LYS m 420 " (cutoff:3.500A) Processing helix chain 'm' and resid 520 through 531 Processing helix chain 'm' and resid 532 through 534 No H-bonds generated for 'chain 'm' and resid 532 through 534' Processing helix chain 'm' and resid 579 through 585 Processing helix chain 'm' and resid 616 through 619 removed outlier: 3.747A pdb=" N THR m 619 " --> pdb=" O SER m 616 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 616 through 619' Processing helix chain 'D' and resid 274 through 287 removed outlier: 4.394A pdb=" N LEU D 278 " --> pdb=" O ASP D 274 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LYS D 285 " --> pdb=" O PHE D 281 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ARG D 286 " --> pdb=" O SER D 282 " (cutoff:3.500A) Processing helix chain 'D' and resid 301 through 312 removed outlier: 4.508A pdb=" N GLU D 307 " --> pdb=" O LYS D 303 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N ASN D 310 " --> pdb=" O ALA D 306 " (cutoff:3.500A) Processing helix chain 'D' and resid 324 through 337 removed outlier: 3.689A pdb=" N PHE D 332 " --> pdb=" O ARG D 328 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLU D 334 " --> pdb=" O ASN D 330 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 378 removed outlier: 4.320A pdb=" N HIS D 375 " --> pdb=" O ARG D 371 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLY D 378 " --> pdb=" O ILE D 374 " (cutoff:3.500A) Processing helix chain 'D' and resid 426 through 434 removed outlier: 3.815A pdb=" N LYS D 434 " --> pdb=" O GLU D 430 " (cutoff:3.500A) Processing helix chain 'D' and resid 437 through 456 removed outlier: 3.899A pdb=" N SER D 449 " --> pdb=" O ASP D 445 " (cutoff:3.500A) Processing helix chain 'D' and resid 467 through 475 removed outlier: 3.594A pdb=" N ALA D 471 " --> pdb=" O LYS D 467 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N VAL D 473 " --> pdb=" O ASP D 469 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA D 474 " --> pdb=" O LEU D 470 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LYS D 475 " --> pdb=" O ALA D 471 " (cutoff:3.500A) Processing helix chain 'W' and resid 18 through 35 removed outlier: 4.106A pdb=" N ASN W 22 " --> pdb=" O LYS W 18 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N LYS W 23 " --> pdb=" O GLY W 19 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASP W 35 " --> pdb=" O ARG W 31 " (cutoff:3.500A) Processing helix chain 'W' and resid 49 through 60 removed outlier: 3.558A pdb=" N TRP W 60 " --> pdb=" O ILE W 56 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 78 removed outlier: 3.658A pdb=" N LYS W 75 " --> pdb=" O LYS W 71 " (cutoff:3.500A) Processing helix chain 'W' and resid 89 through 94 removed outlier: 4.176A pdb=" N SER W 93 " --> pdb=" O LEU W 89 " (cutoff:3.500A) Processing helix chain 'W' and resid 108 through 119 removed outlier: 3.508A pdb=" N LYS W 117 " --> pdb=" O LYS W 113 " (cutoff:3.500A) Processing helix chain 'W' and resid 150 through 154 Processing helix chain 'W' and resid 158 through 160 No H-bonds generated for 'chain 'W' and resid 158 through 160' Processing helix chain 'W' and resid 161 through 168 Processing helix chain 'W' and resid 196 through 206 removed outlier: 3.605A pdb=" N ALA W 200 " --> pdb=" O ASP W 196 " (cutoff:3.500A) Processing helix chain 'l' and resid 5 through 17 removed outlier: 3.724A pdb=" N LYS l 10 " --> pdb=" O GLU l 6 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL l 12 " --> pdb=" O GLU l 8 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS l 15 " --> pdb=" O VAL l 11 " (cutoff:3.500A) Processing helix chain 'l' and resid 24 through 29 removed outlier: 3.871A pdb=" N VAL l 28 " --> pdb=" O ILE l 24 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASP l 29 " --> pdb=" O SER l 25 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 24 through 29' Processing helix chain 'l' and resid 48 through 54 removed outlier: 3.649A pdb=" N ALA l 52 " --> pdb=" O PRO l 48 " (cutoff:3.500A) Processing helix chain 'l' and resid 55 through 58 removed outlier: 3.558A pdb=" N VAL l 58 " --> pdb=" O ALA l 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 55 through 58' Processing helix chain 'l' and resid 82 through 84 No H-bonds generated for 'chain 'l' and resid 82 through 84' Processing helix chain 'l' and resid 85 through 90 Processing helix chain 'l' and resid 91 through 93 No H-bonds generated for 'chain 'l' and resid 91 through 93' Processing helix chain 'l' and resid 106 through 110 Processing helix chain 'l' and resid 168 through 174 Processing helix chain 'b' and resid 15 through 28 removed outlier: 3.937A pdb=" N ASN b 23 " --> pdb=" O ASP b 19 " (cutoff:3.500A) Processing helix chain 'b' and resid 38 through 68 Processing helix chain 'b' and resid 70 through 74 removed outlier: 3.929A pdb=" N VAL b 74 " --> pdb=" O ILE b 71 " (cutoff:3.500A) Processing helix chain 'b' and resid 75 through 86 Processing helix chain 'b' and resid 87 through 117 removed outlier: 3.514A pdb=" N LEU b 95 " --> pdb=" O TYR b 91 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N SER b 103 " --> pdb=" O SER b 99 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG b 114 " --> pdb=" O ARG b 110 " (cutoff:3.500A) Processing helix chain 'b' and resid 121 through 142 Processing helix chain 'b' and resid 145 through 158 removed outlier: 3.567A pdb=" N GLN b 152 " --> pdb=" O ALA b 148 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 186 removed outlier: 3.540A pdb=" N PHE b 183 " --> pdb=" O GLY b 179 " (cutoff:3.500A) Processing helix chain 'b' and resid 233 through 246 removed outlier: 3.847A pdb=" N SER b 239 " --> pdb=" O ILE b 235 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE b 240 " --> pdb=" O GLU b 236 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU b 246 " --> pdb=" O ALA b 242 " (cutoff:3.500A) Processing helix chain 'b' and resid 258 through 262 removed outlier: 4.184A pdb=" N GLY b 261 " --> pdb=" O GLU b 258 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N PHE b 262 " --> pdb=" O GLN b 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 258 through 262' Processing helix chain 'b' and resid 263 through 275 Processing helix chain 'b' and resid 303 through 307 Processing helix chain 'b' and resid 308 through 312 Processing helix chain 'b' and resid 326 through 342 removed outlier: 3.602A pdb=" N ARG b 332 " --> pdb=" O VAL b 328 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA b 341 " --> pdb=" O GLU b 337 " (cutoff:3.500A) Processing helix chain 'b' and resid 379 through 384 Processing helix chain 'b' and resid 398 through 406 Processing helix chain 'b' and resid 424 through 428 removed outlier: 3.585A pdb=" N LYS b 428 " --> pdb=" O ASP b 425 " (cutoff:3.500A) Processing helix chain 'b' and resid 441 through 445 Processing helix chain 'b' and resid 448 through 465 removed outlier: 3.862A pdb=" N LEU b 463 " --> pdb=" O GLU b 459 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN b 465 " --> pdb=" O GLU b 461 " (cutoff:3.500A) Processing helix chain 'o' and resid 103 through 111 Processing helix chain 'o' and resid 141 through 153 Processing helix chain 'o' and resid 192 through 212 removed outlier: 3.755A pdb=" N LEU o 211 " --> pdb=" O ARG o 207 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N ALA o 212 " --> pdb=" O ILE o 208 " (cutoff:3.500A) Processing helix chain 'n' and resid 5 through 9 removed outlier: 4.365A pdb=" N THR n 8 " --> pdb=" O LYS n 5 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ARG n 9 " --> pdb=" O LYS n 6 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 5 through 9' Processing helix chain 'n' and resid 18 through 26 Processing helix chain 'n' and resid 28 through 40 Processing helix chain 'n' and resid 48 through 53 Processing helix chain 'n' and resid 65 through 72 Processing helix chain 'n' and resid 74 through 97 removed outlier: 3.727A pdb=" N ALA n 78 " --> pdb=" O GLU n 74 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA n 93 " --> pdb=" O LYS n 89 " (cutoff:3.500A) Processing helix chain 'n' and resid 99 through 108 Processing helix chain 'n' and resid 115 through 120 removed outlier: 3.886A pdb=" N LYS n 119 " --> pdb=" O ASP n 115 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU n 120 " --> pdb=" O HIS n 116 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 115 through 120' Processing helix chain 'n' and resid 124 through 144 removed outlier: 4.345A pdb=" N ASP n 133 " --> pdb=" O ILE n 129 " (cutoff:3.500A) removed outlier: 5.521A pdb=" N ASP n 134 " --> pdb=" O ARG n 130 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ASN n 137 " --> pdb=" O ASP n 133 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N MET n 138 " --> pdb=" O ASP n 134 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU n 139 " --> pdb=" O ALA n 135 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ASN n 144 " --> pdb=" O PHE n 140 " (cutoff:3.500A) Processing helix chain 'n' and resid 152 through 173 removed outlier: 3.509A pdb=" N ILE n 156 " --> pdb=" O SER n 152 " (cutoff:3.500A) Processing helix chain 'n' and resid 216 through 241 removed outlier: 3.683A pdb=" N THR n 220 " --> pdb=" O ARG n 216 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N THR n 227 " --> pdb=" O GLU n 223 " (cutoff:3.500A) Processing helix chain 'n' and resid 249 through 254 Processing helix chain 'n' and resid 354 through 359 Processing helix chain 'n' and resid 376 through 384 Processing helix chain 'n' and resid 391 through 394 Processing helix chain 'n' and resid 428 through 430 No H-bonds generated for 'chain 'n' and resid 428 through 430' Processing helix chain 'n' and resid 431 through 439 removed outlier: 4.387A pdb=" N ASN n 437 " --> pdb=" O PHE n 433 " (cutoff:3.500A) Processing helix chain 'n' and resid 443 through 447 removed outlier: 4.009A pdb=" N LYS n 446 " --> pdb=" O PRO n 443 " (cutoff:3.500A) Processing helix chain 'n' and resid 560 through 593 removed outlier: 4.629A pdb=" N LEU n 566 " --> pdb=" O LYS n 562 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLN n 580 " --> pdb=" O LYS n 576 " (cutoff:3.500A) Processing helix chain 'r' and resid 7 through 15 Processing helix chain 'r' and resid 20 through 40 removed outlier: 4.154A pdb=" N SER r 32 " --> pdb=" O GLU r 28 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N HIS r 33 " --> pdb=" O ALA r 29 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N SER r 36 " --> pdb=" O SER r 32 " (cutoff:3.500A) Processing helix chain 'r' and resid 44 through 71 removed outlier: 3.930A pdb=" N MET r 61 " --> pdb=" O GLU r 57 " (cutoff:3.500A) Processing helix chain 'r' and resid 174 through 178 removed outlier: 3.589A pdb=" N ARG r 178 " --> pdb=" O SER r 175 " (cutoff:3.500A) Processing helix chain 'r' and resid 207 through 213 removed outlier: 3.895A pdb=" N GLN r 211 " --> pdb=" O PRO r 207 " (cutoff:3.500A) Processing helix chain 's' and resid 12 through 34 removed outlier: 3.533A pdb=" N LYS s 32 " --> pdb=" O LYS s 28 " (cutoff:3.500A) Processing helix chain 't' and resid 25 through 53 removed outlier: 3.741A pdb=" N LYS t 38 " --> pdb=" O GLN t 34 " (cutoff:3.500A) Processing helix chain 't' and resid 57 through 87 removed outlier: 3.983A pdb=" N THR t 65 " --> pdb=" O ILE t 61 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ARG t 70 " --> pdb=" O LEU t 66 " (cutoff:3.500A) Processing helix chain 't' and resid 156 through 166 removed outlier: 3.747A pdb=" N ILE t 162 " --> pdb=" O LYS t 158 " (cutoff:3.500A) Processing helix chain 't' and resid 182 through 191 removed outlier: 4.246A pdb=" N LEU t 186 " --> pdb=" O ASN t 182 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS t 188 " --> pdb=" O TYR t 184 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N VAL t 189 " --> pdb=" O PRO t 185 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE t 190 " --> pdb=" O LEU t 186 " (cutoff:3.500A) Processing helix chain 't' and resid 200 through 211 Processing helix chain 't' and resid 232 through 239 Processing helix chain 't' and resid 246 through 256 Processing helix chain 't' and resid 260 through 265 Processing helix chain 't' and resid 281 through 299 removed outlier: 3.657A pdb=" N ARG t 285 " --> pdb=" O GLY t 281 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU t 286 " --> pdb=" O SER t 282 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N SER t 296 " --> pdb=" O ARG t 292 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ARG t 297 " --> pdb=" O GLU t 293 " (cutoff:3.500A) Processing helix chain 't' and resid 313 through 321 Processing helix chain 'y' and resid 12 through 16 removed outlier: 3.997A pdb=" N PHE y 16 " --> pdb=" O GLU y 12 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 12 through 16' Processing helix chain 'y' and resid 32 through 42 removed outlier: 3.567A pdb=" N PHE y 38 " --> pdb=" O PHE y 34 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU y 41 " --> pdb=" O ALA y 37 " (cutoff:3.500A) Processing helix chain 'y' and resid 77 through 88 Processing helix chain 'y' and resid 103 through 108 Processing helix chain 'y' and resid 122 through 133 removed outlier: 3.912A pdb=" N SER y 130 " --> pdb=" O GLU y 126 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ASP y 131 " --> pdb=" O GLU y 127 " (cutoff:3.500A) Processing helix chain 'y' and resid 166 through 178 removed outlier: 3.541A pdb=" N LEU y 176 " --> pdb=" O GLU y 172 " (cutoff:3.500A) Processing helix chain 'y' and resid 211 through 222 removed outlier: 3.922A pdb=" N VAL y 217 " --> pdb=" O PRO y 213 " (cutoff:3.500A) Processing helix chain 'z' and resid 7 through 19 removed outlier: 3.508A pdb=" N ARG z 19 " --> pdb=" O SER z 15 " (cutoff:3.500A) Processing helix chain 'z' and resid 20 through 25 removed outlier: 3.656A pdb=" N LYS z 24 " --> pdb=" O GLY z 20 " (cutoff:3.500A) Processing helix chain 'z' and resid 25 through 56 removed outlier: 4.126A pdb=" N GLN z 31 " --> pdb=" O ASP z 27 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU z 41 " --> pdb=" O LEU z 37 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LEU z 42 " --> pdb=" O LYS z 38 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LYS z 43 " --> pdb=" O GLU z 39 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLN z 44 " --> pdb=" O ASP z 40 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS z 51 " --> pdb=" O GLU z 47 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU z 54 " --> pdb=" O LYS z 50 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLY z 56 " --> pdb=" O LYS z 52 " (cutoff:3.500A) Processing helix chain 'q' and resid 228 through 234 Processing helix chain 'q' and resid 242 through 249 removed outlier: 3.565A pdb=" N LYS q 248 " --> pdb=" O PHE q 244 " (cutoff:3.500A) Processing helix chain 'q' and resid 254 through 259 Processing helix chain 'q' and resid 261 through 265 removed outlier: 3.848A pdb=" N ASN q 265 " --> pdb=" O PHE q 262 " (cutoff:3.500A) Processing helix chain 'q' and resid 281 through 284 Processing helix chain 'q' and resid 285 through 291 removed outlier: 3.690A pdb=" N LEU q 289 " --> pdb=" O LEU q 285 " (cutoff:3.500A) Processing helix chain 'q' and resid 319 through 325 removed outlier: 3.553A pdb=" N LEU q 323 " --> pdb=" O THR q 319 " (cutoff:3.500A) Processing helix chain 'q' and resid 331 through 334 Processing helix chain 'q' and resid 335 through 341 removed outlier: 3.755A pdb=" N LEU q 341 " --> pdb=" O PRO q 337 " (cutoff:3.500A) Processing helix chain 'q' and resid 357 through 367 removed outlier: 3.976A pdb=" N TYR q 362 " --> pdb=" O GLY q 358 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N MET q 366 " --> pdb=" O TYR q 362 " (cutoff:3.500A) Processing helix chain 'q' and resid 382 through 394 removed outlier: 3.868A pdb=" N LEU q 386 " --> pdb=" O ARG q 382 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N HIS q 391 " --> pdb=" O ILE q 387 " (cutoff:3.500A) Processing helix chain 'q' and resid 434 through 439 removed outlier: 3.907A pdb=" N VAL q 438 " --> pdb=" O GLN q 434 " (cutoff:3.500A) Processing helix chain 'q' and resid 441 through 460 removed outlier: 4.113A pdb=" N PHE q 445 " --> pdb=" O THR q 441 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN q 447 " --> pdb=" O LYS q 443 " (cutoff:3.500A) Proline residue: q 449 - end of helix Processing helix chain 'q' and resid 488 through 496 removed outlier: 3.598A pdb=" N ALA q 492 " --> pdb=" O VAL q 488 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG q 494 " --> pdb=" O ASP q 490 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG q 496 " --> pdb=" O ALA q 492 " (cutoff:3.500A) Processing helix chain 'u' and resid 33 through 42 Processing helix chain 'u' and resid 45 through 49 Processing helix chain 'u' and resid 52 through 59 removed outlier: 3.732A pdb=" N ARG u 56 " --> pdb=" O THR u 52 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ALA u 58 " --> pdb=" O ALA u 54 " (cutoff:3.500A) Processing helix chain 'u' and resid 68 through 72 removed outlier: 3.648A pdb=" N PHE u 71 " --> pdb=" O THR u 68 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA u 72 " --> pdb=" O LEU u 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 68 through 72' Processing helix chain 'u' and resid 82 through 112 removed outlier: 4.000A pdb=" N THR u 89 " --> pdb=" O LEU u 85 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LYS u 91 " --> pdb=" O ALA u 87 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA u 94 " --> pdb=" O LEU u 90 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLU u 98 " --> pdb=" O ALA u 94 " (cutoff:3.500A) Processing helix chain 'v' and resid 4 through 10 removed outlier: 3.807A pdb=" N LYS v 8 " --> pdb=" O VAL v 4 " (cutoff:3.500A) Processing helix chain 'v' and resid 22 through 27 removed outlier: 4.187A pdb=" N ARG v 26 " --> pdb=" O LYS v 22 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N LYS v 27 " --> pdb=" O ASP v 23 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 22 through 27' Processing helix chain 'v' and resid 33 through 39 Processing helix chain 'v' and resid 45 through 54 removed outlier: 3.632A pdb=" N LEU v 53 " --> pdb=" O ASN v 49 " (cutoff:3.500A) Processing helix chain 'v' and resid 157 through 167 removed outlier: 3.574A pdb=" N SER v 167 " --> pdb=" O GLU v 163 " (cutoff:3.500A) Processing helix chain 'v' and resid 178 through 192 Processing helix chain 'v' and resid 195 through 201 Processing helix chain 'v' and resid 211 through 226 removed outlier: 3.599A pdb=" N LEU v 215 " --> pdb=" O SER v 211 " (cutoff:3.500A) Processing helix chain 'w' and resid 27 through 32 removed outlier: 3.660A pdb=" N PHE w 31 " --> pdb=" O ARG w 28 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LYS w 32 " --> pdb=" O SER w 29 " (cutoff:3.500A) Processing helix chain 'w' and resid 33 through 40 removed outlier: 4.002A pdb=" N GLU w 38 " --> pdb=" O ILE w 34 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS w 39 " --> pdb=" O GLN w 35 " (cutoff:3.500A) Processing helix chain 'w' and resid 42 through 47 removed outlier: 3.771A pdb=" N LYS w 46 " --> pdb=" O HIS w 42 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER w 47 " --> pdb=" O PHE w 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 42 through 47' Processing helix chain 'w' and resid 100 through 105 Processing helix chain 'w' and resid 128 through 147 removed outlier: 4.303A pdb=" N GLN w 135 " --> pdb=" O ASP w 131 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N LEU w 140 " --> pdb=" O SER w 136 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLN w 141 " --> pdb=" O GLN w 137 " (cutoff:3.500A) Processing helix chain 'w' and resid 166 through 175 removed outlier: 3.640A pdb=" N TRP w 171 " --> pdb=" O ASN w 167 " (cutoff:3.500A) Processing helix chain 'w' and resid 209 through 214 removed outlier: 3.754A pdb=" N LEU w 213 " --> pdb=" O ASP w 209 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ASP w 214 " --> pdb=" O PRO w 210 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 209 through 214' Processing helix chain 'w' and resid 214 through 219 removed outlier: 3.571A pdb=" N VAL w 218 " --> pdb=" O ASP w 214 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N PHE w 219 " --> pdb=" O PRO w 215 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 214 through 219' Processing helix chain 'w' and resid 259 through 264 Processing helix chain 'w' and resid 270 through 275 removed outlier: 4.365A pdb=" N GLU w 274 " --> pdb=" O SER w 270 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N MET w 275 " --> pdb=" O MET w 271 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 270 through 275' Processing helix chain 'w' and resid 284 through 292 removed outlier: 3.635A pdb=" N LYS w 288 " --> pdb=" O ASP w 284 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LYS w 292 " --> pdb=" O LYS w 288 " (cutoff:3.500A) Processing helix chain 'w' and resid 299 through 306 removed outlier: 3.849A pdb=" N GLU w 305 " --> pdb=" O ARG w 301 " (cutoff:3.500A) Processing helix chain 'w' and resid 311 through 329 removed outlier: 3.578A pdb=" N MET w 317 " --> pdb=" O LYS w 313 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE w 318 " --> pdb=" O ASP w 314 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TRP w 321 " --> pdb=" O MET w 317 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS w 323 " --> pdb=" O LEU w 319 " (cutoff:3.500A) Processing helix chain 'w' and resid 640 through 645 Processing helix chain 'w' and resid 645 through 650 Processing helix chain 'w' and resid 650 through 655 removed outlier: 3.635A pdb=" N ASP w 654 " --> pdb=" O LYS w 650 " (cutoff:3.500A) Processing helix chain 'w' and resid 659 through 671 removed outlier: 4.079A pdb=" N LEU w 665 " --> pdb=" O GLU w 661 " (cutoff:3.500A) Processing helix chain 'w' and resid 675 through 683 removed outlier: 3.543A pdb=" N ASP w 681 " --> pdb=" O HIS w 677 " (cutoff:3.500A) Processing helix chain 'w' and resid 696 through 704 removed outlier: 4.525A pdb=" N ASP w 702 " --> pdb=" O TRP w 698 " (cutoff:3.500A) Processing helix chain 'w' and resid 714 through 726 removed outlier: 3.642A pdb=" N ALA w 718 " --> pdb=" O THR w 714 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ALA w 720 " --> pdb=" O GLU w 716 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LYS w 726 " --> pdb=" O LYS w 722 " (cutoff:3.500A) Processing helix chain 'w' and resid 727 through 731 removed outlier: 3.648A pdb=" N ALA w 730 " --> pdb=" O ALA w 727 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG w 731 " --> pdb=" O MET w 728 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 727 through 731' Processing helix chain 'w' and resid 732 through 750 removed outlier: 3.642A pdb=" N MET w 745 " --> pdb=" O ALA w 741 " (cutoff:3.500A) Processing helix chain 'w' and resid 821 through 838 removed outlier: 3.645A pdb=" N ASN w 825 " --> pdb=" O GLY w 821 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ALA w 834 " --> pdb=" O LEU w 830 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS w 836 " --> pdb=" O ARG w 832 " (cutoff:3.500A) Processing helix chain 'I' and resid 133 through 149 Processing helix chain 'I' and resid 156 through 166 removed outlier: 3.689A pdb=" N GLY I 160 " --> pdb=" O THR I 156 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N VAL I 166 " --> pdb=" O LEU I 162 " (cutoff:3.500A) Processing helix chain 'I' and resid 170 through 177 removed outlier: 3.983A pdb=" N SER I 177 " --> pdb=" O THR I 173 " (cutoff:3.500A) Processing helix chain 'I' and resid 180 through 188 removed outlier: 4.008A pdb=" N VAL I 184 " --> pdb=" O ALA I 180 " (cutoff:3.500A) Processing helix chain 'I' and resid 214 through 236 removed outlier: 3.669A pdb=" N ASN I 226 " --> pdb=" O TYR I 222 " (cutoff:3.500A) Processing helix chain 'I' and resid 242 through 261 removed outlier: 3.926A pdb=" N SER I 261 " --> pdb=" O LYS I 257 " (cutoff:3.500A) Processing helix chain 'I' and resid 269 through 281 removed outlier: 4.392A pdb=" N ARG I 279 " --> pdb=" O LEU I 275 " (cutoff:3.500A) Processing helix chain 'I' and resid 289 through 305 removed outlier: 4.557A pdb=" N GLN I 293 " --> pdb=" O PRO I 289 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP I 305 " --> pdb=" O LEU I 301 " (cutoff:3.500A) Processing helix chain 'I' and resid 308 through 325 removed outlier: 4.223A pdb=" N ILE I 317 " --> pdb=" O GLU I 313 " (cutoff:3.500A) Processing helix chain 'I' and resid 331 through 339 Processing helix chain 'I' and resid 370 through 421 removed outlier: 3.780A pdb=" N GLU I 400 " --> pdb=" O ALA I 396 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LYS I 408 " --> pdb=" O SER I 404 " (cutoff:3.500A) Processing helix chain 'I' and resid 425 through 436 Processing helix chain 'I' and resid 443 through 458 removed outlier: 3.956A pdb=" N ASP I 447 " --> pdb=" O ASP I 443 " (cutoff:3.500A) Processing helix chain 'I' and resid 459 through 462 removed outlier: 3.549A pdb=" N ASP I 462 " --> pdb=" O THR I 459 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 459 through 462' Processing helix chain 'I' and resid 468 through 485 Processing helix chain 'I' and resid 498 through 511 Proline residue: I 507 - end of helix Processing helix chain 'I' and resid 542 through 555 Processing helix chain 'I' and resid 561 through 573 Processing helix chain 'I' and resid 575 through 579 removed outlier: 3.797A pdb=" N THR I 579 " --> pdb=" O ILE I 576 " (cutoff:3.500A) Processing helix chain 'I' and resid 580 through 598 Processing helix chain 'J' and resid 197 through 209 removed outlier: 3.996A pdb=" N MET J 201 " --> pdb=" O ASN J 197 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN J 209 " --> pdb=" O LEU J 205 " (cutoff:3.500A) Processing helix chain 'J' and resid 240 through 264 removed outlier: 3.688A pdb=" N LEU J 244 " --> pdb=" O THR J 240 " (cutoff:3.500A) Processing helix chain 'J' and resid 281 through 339 removed outlier: 5.704A pdb=" N LYS J 316 " --> pdb=" O LYS J 312 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N GLN J 317 " --> pdb=" O LYS J 313 " (cutoff:3.500A) Processing helix chain 'E' and resid 68 through 73 Processing helix chain 'E' and resid 103 through 107 removed outlier: 3.704A pdb=" N ALA E 107 " --> pdb=" O GLU E 104 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 150 removed outlier: 3.604A pdb=" N VAL E 135 " --> pdb=" O LYS E 131 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA E 144 " --> pdb=" O VAL E 140 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N GLU E 148 " --> pdb=" O ALA E 144 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 161 Processing helix chain 'G' and resid 53 through 69 removed outlier: 3.762A pdb=" N LEU G 69 " --> pdb=" O LEU G 65 " (cutoff:3.500A) Processing helix chain 'G' and resid 83 through 95 removed outlier: 3.579A pdb=" N LEU G 93 " --> pdb=" O GLU G 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 96 through 98 No H-bonds generated for 'chain 'G' and resid 96 through 98' Processing helix chain 'G' and resid 101 through 117 Processing helix chain 'G' and resid 135 through 143 Processing helix chain 'G' and resid 159 through 163 Processing helix chain 'G' and resid 165 through 174 Processing helix chain 'G' and resid 182 through 189 removed outlier: 4.185A pdb=" N LEU G 189 " --> pdb=" O ARG G 185 " (cutoff:3.500A) Processing helix chain 'G' and resid 204 through 222 removed outlier: 4.369A pdb=" N ALA G 209 " --> pdb=" O ALA G 205 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N ALA G 210 " --> pdb=" O GLU G 206 " (cutoff:3.500A) Processing helix chain 'M' and resid 77 through 89 Processing helix chain 'M' and resid 89 through 97 removed outlier: 3.600A pdb=" N SER M 97 " --> pdb=" O LYS M 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 97 through 111 removed outlier: 3.634A pdb=" N LYS M 101 " --> pdb=" O SER M 97 " (cutoff:3.500A) Processing helix chain 'M' and resid 113 through 135 Processing sheet with id=AA1, first strand: chain 'L' and resid 22 through 24 removed outlier: 6.422A pdb=" N LYS L 23 " --> pdb=" O LEU N 199 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'L' and resid 57 through 59 Processing sheet with id=AA3, first strand: chain 'N' and resid 37 through 39 removed outlier: 4.627A pdb=" N ILE N 61 " --> pdb=" O ALA N 39 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N TYR N 127 " --> pdb=" O GLN N 123 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N GLN N 123 " --> pdb=" O TYR N 127 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N TYR N 129 " --> pdb=" O VAL N 121 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL N 121 " --> pdb=" O TYR N 129 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ASN N 117 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N VAL N 135 " --> pdb=" O VAL N 115 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N VAL N 115 " --> pdb=" O VAL N 135 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'Q' and resid 62 through 63 Processing sheet with id=AA5, first strand: chain 'Q' and resid 121 through 122 removed outlier: 6.105A pdb=" N VAL Q 101 " --> pdb=" O ILE Q 122 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N VAL Q 81 " --> pdb=" O ALA Q 102 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'R' and resid 23 through 24 Processing sheet with id=AA7, first strand: chain 'S' and resid 25 through 31 removed outlier: 4.319A pdb=" N SER S 60 " --> pdb=" O ILE S 10 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'S' and resid 88 through 96 removed outlier: 3.541A pdb=" N HIS S 88 " --> pdb=" O TYR S 81 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N TYR S 81 " --> pdb=" O HIS S 88 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N ASN S 74 " --> pdb=" O GLU S 128 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N GLU S 128 " --> pdb=" O ASN S 74 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N GLY S 76 " --> pdb=" O VAL S 126 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N VAL S 126 " --> pdb=" O GLY S 76 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N TRP S 78 " --> pdb=" O LEU S 124 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'S' and resid 150 through 151 Processing sheet with id=AB1, first strand: chain 'T' and resid 140 through 142 Processing sheet with id=AB2, first strand: chain 'U' and resid 54 through 57 removed outlier: 3.513A pdb=" N VAL U 66 " --> pdb=" O THR U 55 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER U 67 " --> pdb=" O LYS U 13 " (cutoff:3.500A) removed outlier: 7.918A pdb=" N TYR U 103 " --> pdb=" O THR U 14 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N THR U 16 " --> pdb=" O TYR U 103 " (cutoff:3.500A) removed outlier: 8.137A pdb=" N LEU U 105 " --> pdb=" O THR U 16 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N ASP U 18 " --> pdb=" O LEU U 105 " (cutoff:3.500A) removed outlier: 9.462A pdb=" N PHE U 107 " --> pdb=" O ASP U 18 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N GLU U 102 " --> pdb=" O THR U 98 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'Z' and resid 69 through 76 removed outlier: 6.477A pdb=" N LYS Z 69 " --> pdb=" O GLU Z 47 " (cutoff:3.500A) removed outlier: 7.399A pdb=" N HIS Z 40 " --> pdb=" O PRO Z 28 " (cutoff:3.500A) removed outlier: 7.073A pdb=" N LEU Z 42 " --> pdb=" O VAL Z 26 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N VAL Z 24 " --> pdb=" O ALA Z 44 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ILE Z 46 " --> pdb=" O LYS Z 22 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N LYS Z 22 " --> pdb=" O ILE Z 46 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LYS Z 9 " --> pdb=" O ILE Z 25 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N VAL Z 10 " --> pdb=" O THR Z 83 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'c' and resid 23 through 25 removed outlier: 3.734A pdb=" N THR c 24 " --> pdb=" O SER c 91 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU c 41 " --> pdb=" O ILE c 92 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N ILE c 42 " --> pdb=" O TYR c 68 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'd' and resid 12 through 15 Processing sheet with id=AB6, first strand: chain 'e' and resid 72 through 76 Processing sheet with id=AB7, first strand: chain 'f' and resid 8 through 18 removed outlier: 9.670A pdb=" N VAL f 9 " --> pdb=" O ILE f 32 " (cutoff:3.500A) removed outlier: 7.464A pdb=" N ILE f 32 " --> pdb=" O VAL f 9 " (cutoff:3.500A) removed outlier: 8.301A pdb=" N GLY f 11 " --> pdb=" O ILE f 30 " (cutoff:3.500A) removed outlier: 8.392A pdb=" N ILE f 30 " --> pdb=" O GLY f 11 " (cutoff:3.500A) removed outlier: 8.092A pdb=" N HIS f 13 " --> pdb=" O SER f 28 " (cutoff:3.500A) removed outlier: 9.666A pdb=" N SER f 28 " --> pdb=" O HIS f 13 " (cutoff:3.500A) removed outlier: 11.515A pdb=" N SER f 15 " --> pdb=" O ASN f 26 " (cutoff:3.500A) removed outlier: 8.672A pdb=" N ASN f 26 " --> pdb=" O SER f 15 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN f 17 " --> pdb=" O ASN f 24 " (cutoff:3.500A) removed outlier: 7.813A pdb=" N ASN f 26 " --> pdb=" O PHE f 85 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N PHE f 85 " --> pdb=" O ASN f 26 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N VAL f 80 " --> pdb=" O HIS f 75 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ARG f 73 " --> pdb=" O ARG f 82 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N THR f 84 " --> pdb=" O VAL f 71 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N VAL f 71 " --> pdb=" O THR f 84 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N ARG f 48 " --> pdb=" O PHE f 101 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL f 52 " --> pdb=" O SER f 97 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N SER f 97 " --> pdb=" O VAL f 52 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ALA f 96 " --> pdb=" O HIS f 13 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'g' and resid 20 through 24 Processing sheet with id=AB9, first strand: chain 'j' and resid 16 through 17 Processing sheet with id=AC1, first strand: chain 'k' and resid 3 through 4 removed outlier: 4.870A pdb=" N ARG k 46 " --> pdb=" O THR k 22 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N THR k 22 " --> pdb=" O ARG k 46 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'O' and resid 6 through 9 removed outlier: 6.878A pdb=" N VAL O 7 " --> pdb=" O VAL O 34 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'V' and resid 17 through 18 Processing sheet with id=AC4, first strand: chain 'V' and resid 22 through 25 removed outlier: 6.926A pdb=" N MET V 59 " --> pdb=" O ILE V 37 " (cutoff:3.500A) removed outlier: 5.768A pdb=" N VAL V 39 " --> pdb=" O MET V 57 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N MET V 57 " --> pdb=" O VAL V 39 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N MET V 74 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N ALA V 99 " --> pdb=" O VAL V 79 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N GLY V 100 " --> pdb=" O ILE V 22 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N ASN V 24 " --> pdb=" O GLY V 100 " (cutoff:3.500A) removed outlier: 7.683A pdb=" N ILE V 102 " --> pdb=" O ASN V 24 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'V' and resid 85 through 86 removed outlier: 6.577A pdb=" N PHE V 92 " --> pdb=" O MET u 20 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N VAL u 22 " --> pdb=" O PHE V 92 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N TYR V 94 " --> pdb=" O VAL u 22 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'V' and resid 114 through 118 removed outlier: 5.539A pdb=" N SER V 133 " --> pdb=" O ILE V 114 " (cutoff:3.500A) removed outlier: 8.894A pdb=" N GLY V 116 " --> pdb=" O SER V 133 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N VAL V 135 " --> pdb=" O GLY V 116 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'a' and resid 72 through 74 removed outlier: 5.937A pdb=" N LEU a 73 " --> pdb=" O LEU a 113 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'a' and resid 101 through 103 removed outlier: 3.522A pdb=" N LYS a 126 " --> pdb=" O ILE a 102 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N VAL a 125 " --> pdb=" O GLU a 146 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'P' and resid 14 through 22 removed outlier: 3.722A pdb=" N TYR P 21 " --> pdb=" O SER P 144 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N SER P 144 " --> pdb=" O TYR P 21 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N HIS P 145 " --> pdb=" O VAL P 119 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N VAL P 119 " --> pdb=" O HIS P 145 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N GLU P 147 " --> pdb=" O ILE P 117 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ILE P 117 " --> pdb=" O GLU P 147 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N VAL P 149 " --> pdb=" O SER P 115 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'P' and resid 58 through 59 Processing sheet with id=AD2, first strand: chain 'P' and resid 125 through 127 removed outlier: 3.503A pdb=" N GLN P 125 " --> pdb=" O SER P 141 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG P 127 " --> pdb=" O TYR P 139 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N TYR P 139 " --> pdb=" O ARG P 127 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'X' and resid 63 through 66 removed outlier: 3.616A pdb=" N LYS X 120 " --> pdb=" O VAL X 86 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'Y' and resid 32 through 34 Processing sheet with id=AD5, first strand: chain 'Y' and resid 94 through 99 removed outlier: 7.145A pdb=" N VAL Y 85 " --> pdb=" O ILE Y 97 " (cutoff:3.500A) removed outlier: 10.910A pdb=" N LEU Y 99 " --> pdb=" O ASP Y 83 " (cutoff:3.500A) removed outlier: 10.267A pdb=" N ASP Y 83 " --> pdb=" O LEU Y 99 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA Y 79 " --> pdb=" O VAL Y 73 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N VAL Y 73 " --> pdb=" O ALA Y 79 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N GLN Y 81 " --> pdb=" O SER Y 71 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N LYS Y 69 " --> pdb=" O ASP Y 83 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N VAL Y 85 " --> pdb=" O GLU Y 67 " (cutoff:3.500A) removed outlier: 9.526A pdb=" N GLU Y 67 " --> pdb=" O VAL Y 85 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N GLU Y 55 " --> pdb=" O THR Y 107 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'F' and resid 205 through 206 removed outlier: 4.772A pdb=" N SER F 113 " --> pdb=" O ARG F 88 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N VAL F 134 " --> pdb=" O GLY F 230 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N ARG F 232 " --> pdb=" O VAL F 134 " (cutoff:3.500A) removed outlier: 8.174A pdb=" N TYR F 136 " --> pdb=" O ARG F 232 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'F' and resid 153 through 154 Processing sheet with id=AD8, first strand: chain 'B' and resid 45 through 47 removed outlier: 6.005A pdb=" N ILE B 215 " --> pdb=" O ASN B 279 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N HIS B 273 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N ILE B 282 " --> pdb=" O LYS B 325 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N LYS B 325 " --> pdb=" O ILE B 282 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 45 through 47 removed outlier: 6.005A pdb=" N ILE B 215 " --> pdb=" O ASN B 279 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N HIS B 273 " --> pdb=" O THR B 221 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N ILE B 282 " --> pdb=" O LYS B 325 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N LYS B 325 " --> pdb=" O ILE B 282 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ARG B 70 " --> pdb=" O LEU B 60 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N THR B 55 " --> pdb=" O ILE B 359 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ILE B 359 " --> pdb=" O THR B 55 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N VAL B 57 " --> pdb=" O LYS B 357 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'B' and resid 98 through 106 removed outlier: 7.531A pdb=" N GLY B 91 " --> pdb=" O LEU B 102 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N THR B 104 " --> pdb=" O VAL B 89 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N VAL B 89 " --> pdb=" O THR B 104 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N TRP B 106 " --> pdb=" O VAL B 87 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N VAL B 87 " --> pdb=" O TRP B 106 " (cutoff:3.500A) removed outlier: 5.486A pdb=" N VAL B 86 " --> pdb=" O HIS B 163 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N HIS B 163 " --> pdb=" O VAL B 86 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'B' and resid 98 through 106 removed outlier: 7.531A pdb=" N GLY B 91 " --> pdb=" O LEU B 102 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N THR B 104 " --> pdb=" O VAL B 89 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N VAL B 89 " --> pdb=" O THR B 104 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N TRP B 106 " --> pdb=" O VAL B 87 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N VAL B 87 " --> pdb=" O TRP B 106 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'B' and resid 226 through 227 Processing sheet with id=AE4, first strand: chain 'C' and resid 15 through 20 removed outlier: 5.832A pdb=" N ASN C 18 " --> pdb=" O VAL C 8 " (cutoff:3.500A) removed outlier: 4.791A pdb=" N VAL C 151 " --> pdb=" O THR C 7 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N LEU C 150 " --> pdb=" O VAL C 248 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU C 206 " --> pdb=" O ILE C 249 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N THR C 251 " --> pdb=" O LEU C 206 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N VAL C 208 " --> pdb=" O THR C 251 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 62 through 63 Processing sheet with id=AE6, first strand: chain 'C' and resid 186 through 187 Processing sheet with id=AE7, first strand: chain 'H' and resid 6 through 11 removed outlier: 3.567A pdb=" N GLN H 8 " --> pdb=" O VAL H 55 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VAL H 55 " --> pdb=" O GLN H 8 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'H' and resid 20 through 21 removed outlier: 3.699A pdb=" N LYS H 21 " --> pdb=" O ILE H 24 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LYS H 36 " --> pdb=" O VAL H 25 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 132 through 136 removed outlier: 6.254A pdb=" N ARG H 91 " --> pdb=" O VAL H 181 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N VAL H 181 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N VAL H 93 " --> pdb=" O ILE H 179 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N ILE H 179 " --> pdb=" O VAL H 93 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'H' and resid 100 through 103 Processing sheet with id=AF2, first strand: chain 'A' and resid 59 through 61 removed outlier: 6.882A pdb=" N THR A 33 " --> pdb=" O ARG A 60 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N LEU A 34 " --> pdb=" O LEU A 87 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N PHE A 89 " --> pdb=" O LEU A 34 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N ILE A 36 " --> pdb=" O PHE A 89 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU A 99 " --> pdb=" O PHE A 112 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N TYR A 113 " --> pdb=" O VAL A 223 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N VAL A 223 " --> pdb=" O TYR A 113 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N VAL A 213 " --> pdb=" O SER A 194 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N SER A 194 " --> pdb=" O VAL A 213 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ILE A 215 " --> pdb=" O GLU A 192 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N GLU A 192 " --> pdb=" O ILE A 215 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N THR A 190 " --> pdb=" O PRO A 217 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LYS A 185 " --> pdb=" O VAL A 182 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N TYR A 191 " --> pdb=" O VAL A 176 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'A' and resid 59 through 61 removed outlier: 6.882A pdb=" N THR A 33 " --> pdb=" O ARG A 60 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N LEU A 34 " --> pdb=" O LEU A 87 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N PHE A 89 " --> pdb=" O LEU A 34 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N ILE A 36 " --> pdb=" O PHE A 89 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU A 99 " --> pdb=" O PHE A 112 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N TYR A 113 " --> pdb=" O VAL A 223 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N VAL A 223 " --> pdb=" O TYR A 113 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ILE A 226 " --> pdb=" O ILE A 236 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'K' and resid 243 through 250 removed outlier: 3.554A pdb=" N LEU K 248 " --> pdb=" O GLN K 79 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N GLN K 79 " --> pdb=" O LEU K 248 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILE K 279 " --> pdb=" O LEU K 291 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'K' and resid 98 through 101 Processing sheet with id=AF6, first strand: chain 'K' and resid 151 through 155 removed outlier: 6.779A pdb=" N VAL K 123 " --> pdb=" O GLU K 153 " (cutoff:3.500A) removed outlier: 7.955A pdb=" N ILE K 155 " --> pdb=" O VAL K 123 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N LEU K 125 " --> pdb=" O ILE K 155 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N ILE K 180 " --> pdb=" O ILE K 207 " (cutoff:3.500A) removed outlier: 7.549A pdb=" N ILE K 209 " --> pdb=" O ILE K 180 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N ALA K 182 " --> pdb=" O ILE K 209 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'K' and resid 212 through 213 Processing sheet with id=AF8, first strand: chain 'm' and resid 170 through 173 removed outlier: 5.097A pdb=" N ILE m 180 " --> pdb=" O ILE m 171 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'm' and resid 399 through 404 Processing sheet with id=AG1, first strand: chain 'm' and resid 428 through 434 removed outlier: 6.490A pdb=" N LEU m 804 " --> pdb=" O SER m 430 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N ILE m 432 " --> pdb=" O ALA m 802 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N ALA m 802 " --> pdb=" O ILE m 432 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N THR m 801 " --> pdb=" O GLY m 797 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY m 797 " --> pdb=" O THR m 801 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'm' and resid 440 through 445 removed outlier: 3.714A pdb=" N THR m 442 " --> pdb=" O GLY m 455 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY m 455 " --> pdb=" O THR m 442 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER m 456 " --> pdb=" O THR m 460 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N THR m 460 " --> pdb=" O SER m 456 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'm' and resid 488 through 493 removed outlier: 6.928A pdb=" N ALA m 505 " --> pdb=" O GLU m 489 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ILE m 491 " --> pdb=" O ALA m 503 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N ALA m 503 " --> pdb=" O ILE m 491 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN m 509 " --> pdb=" O VAL m 506 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N ILE m 510 " --> pdb=" O THR m 590 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N THR m 590 " --> pdb=" O ILE m 510 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU m 512 " --> pdb=" O CYS m 588 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR m 590 " --> pdb=" O ASN m 576 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN m 574 " --> pdb=" O SER m 592 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'm' and resid 599 through 602 removed outlier: 3.631A pdb=" N LYS m 599 " --> pdb=" O VAL m 612 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'm' and resid 642 through 647 removed outlier: 6.120A pdb=" N ASP m 666 " --> pdb=" O LEU m 672 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N LEU m 672 " --> pdb=" O ASP m 666 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'm' and resid 683 through 688 removed outlier: 3.807A pdb=" N LYS m 685 " --> pdb=" O SER m 698 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS m 717 " --> pdb=" O TRP m 706 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'm' and resid 726 through 731 removed outlier: 3.536A pdb=" N ASN m 730 " --> pdb=" O SER m 739 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS m 768 " --> pdb=" O VAL m 749 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N HIS m 751 " --> pdb=" O PRO m 766 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N THR m 753 " --> pdb=" O ILE m 764 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N ILE m 764 " --> pdb=" O THR m 753 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'D' and resid 317 through 318 removed outlier: 6.316A pdb=" N LEU D 317 " --> pdb=" O ILE D 344 " (cutoff:3.500A) removed outlier: 8.467A pdb=" N THR D 346 " --> pdb=" O LEU D 317 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ILE D 292 " --> pdb=" O LEU D 343 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N CYS D 345 " --> pdb=" O ILE D 292 " (cutoff:3.500A) removed outlier: 5.712A pdb=" N VAL D 294 " --> pdb=" O CYS D 345 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU D 391 " --> pdb=" O ILE D 361 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLN D 363 " --> pdb=" O LEU D 391 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'W' and resid 103 through 105 removed outlier: 6.463A pdb=" N VAL W 40 " --> pdb=" O TYR W 220 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N TYR W 220 " --> pdb=" O VAL W 40 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N VAL W 42 " --> pdb=" O SER W 218 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER W 218 " --> pdb=" O THR W 231 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N THR W 227 " --> pdb=" O ASP W 222 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'W' and resid 121 through 123 Processing sheet with id=AH2, first strand: chain 'W' and resid 135 through 137 removed outlier: 7.145A pdb=" N PHE W 135 " --> pdb=" O VAL W 188 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'W' and resid 174 through 176 Processing sheet with id=AH4, first strand: chain 'l' and resid 37 through 39 removed outlier: 7.100A pdb=" N VAL l 44 " --> pdb=" O LEU l 70 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'l' and resid 63 through 66 removed outlier: 7.227A pdb=" N VAL q 373 " --> pdb=" O ILE q 399 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N CYS q 401 " --> pdb=" O VAL q 373 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N ALA q 375 " --> pdb=" O CYS q 401 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ILE q 349 " --> pdb=" O PHE q 374 " (cutoff:3.500A) removed outlier: 8.066A pdb=" N LEU q 419 " --> pdb=" O ARG q 348 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N LEU q 350 " --> pdb=" O LEU q 419 " (cutoff:3.500A) removed outlier: 8.686A pdb=" N ASP q 421 " --> pdb=" O LEU q 350 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE q 418 " --> pdb=" O VAL q 472 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'l' and resid 63 through 66 removed outlier: 7.227A pdb=" N VAL q 373 " --> pdb=" O ILE q 399 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N CYS q 401 " --> pdb=" O VAL q 373 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N ALA q 375 " --> pdb=" O CYS q 401 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N ILE q 349 " --> pdb=" O PHE q 374 " (cutoff:3.500A) removed outlier: 8.066A pdb=" N LEU q 419 " --> pdb=" O ARG q 348 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N LEU q 350 " --> pdb=" O LEU q 419 " (cutoff:3.500A) removed outlier: 8.686A pdb=" N ASP q 421 " --> pdb=" O LEU q 350 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE q 418 " --> pdb=" O VAL q 472 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE q 541 " --> pdb=" O TYR q 531 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'l' and resid 96 through 97 removed outlier: 6.018A pdb=" N ILE l 97 " --> pdb=" O PHE l 134 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N VAL l 133 " --> pdb=" O LEU l 141 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'l' and resid 113 through 114 removed outlier: 7.062A pdb=" N VAL l 113 " --> pdb=" O VAL l 162 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'b' and resid 206 through 210 removed outlier: 4.280A pdb=" N ARG b 168 " --> pdb=" O ARG b 215 " (cutoff:3.500A) removed outlier: 8.384A pdb=" N LEU b 251 " --> pdb=" O THR b 169 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N LEU b 171 " --> pdb=" O LEU b 251 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N PHE b 253 " --> pdb=" O LEU b 171 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N CYS b 173 " --> pdb=" O PHE b 253 " (cutoff:3.500A) removed outlier: 8.615A pdb=" N ASP b 255 " --> pdb=" O CYS b 173 " (cutoff:3.500A) removed outlier: 5.873A pdb=" N VAL b 250 " --> pdb=" O MET b 284 " (cutoff:3.500A) removed outlier: 7.151A pdb=" N VAL b 286 " --> pdb=" O VAL b 250 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N TYR b 252 " --> pdb=" O VAL b 286 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N ASN b 288 " --> pdb=" O TYR b 252 " (cutoff:3.500A) removed outlier: 6.729A pdb=" N MET b 254 " --> pdb=" O ASN b 288 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'b' and resid 435 through 436 removed outlier: 3.507A pdb=" N LYS b 439 " --> pdb=" O LEU b 436 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'o' and resid 117 through 124 removed outlier: 3.547A pdb=" N GLU o 119 " --> pdb=" O GLU o 138 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N TYR o 134 " --> pdb=" O ALA o 123 " (cutoff:3.500A) removed outlier: 5.229A pdb=" N GLY o 91 " --> pdb=" O PHE o 139 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N ILE o 92 " --> pdb=" O LEU o 167 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N HIS o 160 " --> pdb=" O LEU o 157 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU o 157 " --> pdb=" O HIS o 160 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N TYR o 155 " --> pdb=" O LEU o 162 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'n' and resid 15 through 17 Processing sheet with id=AI4, first strand: chain 'n' and resid 178 through 181 removed outlier: 3.705A pdb=" N LYS n 178 " --> pdb=" O GLN n 189 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'n' and resid 386 through 389 Processing sheet with id=AI6, first strand: chain 'r' and resid 181 through 185 removed outlier: 3.561A pdb=" N VAL r 184 " --> pdb=" O VAL r 193 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA r 199 " --> pdb=" O GLU r 222 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N ILE r 220 " --> pdb=" O LYS r 201 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA r 257 " --> pdb=" O ASN r 183 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 't' and resid 129 through 130 removed outlier: 3.628A pdb=" N ILE t 129 " --> pdb=" O THR t 104 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THR t 104 " --> pdb=" O ILE t 129 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 't' and resid 129 through 130 removed outlier: 3.628A pdb=" N ILE t 129 " --> pdb=" O THR t 104 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THR t 104 " --> pdb=" O ILE t 129 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N PHE t 99 " --> pdb=" O VAL t 309 " (cutoff:3.500A) removed outlier: 8.131A pdb=" N GLU t 311 " --> pdb=" O PHE t 99 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N LEU t 101 " --> pdb=" O GLU t 311 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI8 Processing sheet with id=AI9, first strand: chain 't' and resid 174 through 179 Processing sheet with id=AJ1, first strand: chain 'y' and resid 2 through 5 removed outlier: 6.588A pdb=" N THR y 3 " --> pdb=" O THR y 206 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'y' and resid 17 through 19 removed outlier: 6.997A pdb=" N CYS y 24 " --> pdb=" O VAL y 49 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'y' and resid 64 through 65 removed outlier: 6.574A pdb=" N LEU y 70 " --> pdb=" O GLN y 95 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N VAL y 97 " --> pdb=" O LEU y 70 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N VAL y 72 " --> pdb=" O VAL y 97 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'y' and resid 109 through 110 Processing sheet with id=AJ5, first strand: chain 'y' and resid 152 through 154 removed outlier: 3.845A pdb=" N VAL y 182 " --> pdb=" O GLY y 159 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'p' and resid 95 through 101 removed outlier: 7.184A pdb=" N ILE p 451 " --> pdb=" O LEU p 97 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N SER p 99 " --> pdb=" O ILE p 449 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N ILE p 449 " --> pdb=" O SER p 99 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N LYS p 448 " --> pdb=" O GLY p 444 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLY p 444 " --> pdb=" O LYS p 448 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ILE p 441 " --> pdb=" O VAL p 432 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL p 432 " --> pdb=" O ILE p 441 " (cutoff:3.500A) removed outlier: 7.323A pdb=" N ALA p 443 " --> pdb=" O PHE p 430 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'p' and resid 106 through 112 removed outlier: 6.373A pdb=" N GLY p 121 " --> pdb=" O SER p 107 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU p 109 " --> pdb=" O ILE p 119 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ILE p 119 " --> pdb=" O LEU p 109 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N VAL p 111 " --> pdb=" O HIS p 117 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N HIS p 117 " --> pdb=" O VAL p 111 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG p 128 " --> pdb=" O SER p 120 " (cutoff:3.500A) removed outlier: 4.535A pdb=" N LYS p 138 " --> pdb=" O THR p 129 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'p' and resid 147 through 152 Processing sheet with id=AJ9, first strand: chain 'p' and resid 211 through 216 removed outlier: 3.772A pdb=" N SER p 213 " --> pdb=" O ALA p 225 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N SER p 230 " --> pdb=" O SER p 226 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N LEU p 283 " --> pdb=" O ILE p 231 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'p' and resid 290 through 295 removed outlier: 6.850A pdb=" N VAL p 306 " --> pdb=" O GLU p 291 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N VAL p 293 " --> pdb=" O TYR p 304 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N TYR p 304 " --> pdb=" O VAL p 293 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N PHE p 295 " --> pdb=" O VAL p 302 " (cutoff:3.500A) removed outlier: 7.613A pdb=" N VAL p 302 " --> pdb=" O PHE p 295 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N SER p 307 " --> pdb=" O THR p 311 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N THR p 311 " --> pdb=" O SER p 307 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ASP p 324 " --> pdb=" O THR p 314 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N ASP p 316 " --> pdb=" O CYS p 322 " (cutoff:3.500A) removed outlier: 5.844A pdb=" N CYS p 322 " --> pdb=" O ASP p 316 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'p' and resid 332 through 338 removed outlier: 3.630A pdb=" N SER p 334 " --> pdb=" O GLY p 347 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLY p 347 " --> pdb=" O SER p 334 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N HIS p 352 " --> pdb=" O SER p 348 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'p' and resid 378 through 381 removed outlier: 3.547A pdb=" N SER p 393 " --> pdb=" O LYS p 401 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS p 401 " --> pdb=" O SER p 393 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N VAL p 400 " --> pdb=" O ILE p 414 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N TYR p 412 " --> pdb=" O VAL p 402 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'q' and resid 272 through 275 removed outlier: 3.933A pdb=" N THR q 272 " --> pdb=" O GLN q 330 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLN q 330 " --> pdb=" O THR q 272 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'q' and resid 296 through 298 Processing sheet with id=AK6, first strand: chain 'u' and resid 4 through 5 Processing sheet with id=AK7, first strand: chain 'w' and resid 89 through 91 removed outlier: 5.816A pdb=" N GLY w 76 " --> pdb=" O PHE w 91 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N ILE w 51 " --> pdb=" O LEU w 117 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N ALA w 113 " --> pdb=" O VAL w 151 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N ASN w 153 " --> pdb=" O ALA w 113 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N THR w 115 " --> pdb=" O ASN w 153 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N THR w 155 " --> pdb=" O THR w 115 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N LEU w 117 " --> pdb=" O THR w 155 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'w' and resid 158 through 161 removed outlier: 6.513A pdb=" N PHE w 202 " --> pdb=" O PHE w 177 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N PHE w 177 " --> pdb=" O PHE w 202 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'w' and resid 256 through 258 Processing sheet with id=AL1, first strand: chain 'w' and resid 794 through 797 removed outlier: 6.277A pdb=" N THR w 794 " --> pdb=" O LYS w 817 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N VAL w 819 " --> pdb=" O THR w 794 " (cutoff:3.500A) removed outlier: 6.149A pdb=" N VAL w 796 " --> pdb=" O VAL w 819 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL1 Processing sheet with id=AL2, first strand: chain 'E' and resid 77 through 79 removed outlier: 6.563A pdb=" N SER E 66 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 5.003A pdb=" N TYR E 54 " --> pdb=" O SER E 66 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N THR E 38 " --> pdb=" O TYR E 54 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N VAL E 39 " --> pdb=" O THR E 87 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N THR E 87 " --> pdb=" O VAL E 39 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'G' and resid 177 through 180 removed outlier: 6.206A pdb=" N VAL G 151 " --> pdb=" O ALA G 178 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N VAL G 180 " --> pdb=" O VAL G 151 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N ILE G 153 " --> pdb=" O VAL G 180 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'M' and resid 53 through 59 removed outlier: 5.399A pdb=" N GLY M 48 " --> pdb=" O PRO M 54 " (cutoff:3.500A) removed outlier: 8.136A pdb=" N LYS M 43 " --> pdb=" O ILE M 38 " (cutoff:3.500A) removed outlier: 5.873A pdb=" N ILE M 38 " --> pdb=" O LYS M 43 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N LEU M 45 " --> pdb=" O VAL M 36 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ARG M 19 " --> pdb=" O ILE M 35 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N VAL M 20 " --> pdb=" O THR M 66 " (cutoff:3.500A) 2974 hydrogen bonds defined for protein. 8523 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2025 hydrogen bonds 3298 hydrogen bond angles 0 basepair planarities 822 basepair parallelities 1187 stacking parallelities Total time for adding SS restraints: 133.73 Time building geometry restraints manager: 52.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 35020 1.34 - 1.47: 48680 1.47 - 1.60: 56746 1.60 - 1.73: 2294 1.73 - 1.86: 341 Bond restraints: 143081 Sorted by residual: bond pdb=" C1' C 12942 " pdb=" N1 C 12942 " ideal model delta sigma weight residual 1.470 1.559 -0.089 1.50e-02 4.44e+03 3.51e+01 bond pdb=" C1' U 12981 " pdb=" N1 U 12981 " ideal model delta sigma weight residual 1.480 1.566 -0.086 1.50e-02 4.44e+03 3.30e+01 bond pdb=" CA PRO F 96 " pdb=" C PRO F 96 " ideal model delta sigma weight residual 1.514 1.542 -0.028 5.50e-03 3.31e+04 2.55e+01 bond pdb=" CA PRO n 454 " pdb=" C PRO n 454 " ideal model delta sigma weight residual 1.514 1.542 -0.028 5.50e-03 3.31e+04 2.51e+01 bond pdb=" CA VAL T 154 " pdb=" CB VAL T 154 " ideal model delta sigma weight residual 1.539 1.565 -0.026 5.40e-03 3.43e+04 2.34e+01 ... (remaining 143076 not shown) Histogram of bond angle deviations from ideal: 98.71 - 105.81: 15449 105.81 - 112.91: 73814 112.91 - 120.01: 56525 120.01 - 127.10: 53401 127.10 - 134.20: 6936 Bond angle restraints: 206125 Sorted by residual: angle pdb=" O3' G 12922 " pdb=" C3' G 12922 " pdb=" C2' G 12922 " ideal model delta sigma weight residual 109.50 123.69 -14.19 1.50e+00 4.44e-01 8.95e+01 angle pdb=" O3' A 1 649 " pdb=" C3' A 1 649 " pdb=" C2' A 1 649 " ideal model delta sigma weight residual 113.70 127.80 -14.10 1.50e+00 4.44e-01 8.83e+01 angle pdb=" O3' G 11307 " pdb=" C3' G 11307 " pdb=" C2' G 11307 " ideal model delta sigma weight residual 109.50 122.99 -13.49 1.50e+00 4.44e-01 8.09e+01 angle pdb=" O3' U 12954 " pdb=" C3' U 12954 " pdb=" C2' U 12954 " ideal model delta sigma weight residual 109.50 122.57 -13.07 1.50e+00 4.44e-01 7.59e+01 angle pdb=" O3' A 1 720 " pdb=" C3' A 1 720 " pdb=" C2' A 1 720 " ideal model delta sigma weight residual 109.50 121.93 -12.43 1.50e+00 4.44e-01 6.87e+01 ... (remaining 206120 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.99: 82164 35.99 - 71.97: 7249 71.97 - 107.96: 752 107.96 - 143.95: 26 143.95 - 179.94: 80 Dihedral angle restraints: 90271 sinusoidal: 61998 harmonic: 28273 Sorted by residual: dihedral pdb=" CB CYS g 44 " pdb=" SG CYS g 44 " pdb=" SG CYS g 47 " pdb=" CB CYS g 47 " ideal model delta sinusoidal sigma weight residual -86.00 0.70 -86.70 1 1.00e+01 1.00e-02 9.05e+01 dihedral pdb=" O4' C 12899 " pdb=" C1' C 12899 " pdb=" N1 C 12899 " pdb=" C2 C 12899 " ideal model delta sinusoidal sigma weight residual 200.00 23.67 176.33 1 1.50e+01 4.44e-03 8.52e+01 dihedral pdb=" O4' U 12996 " pdb=" C1' U 12996 " pdb=" N1 U 12996 " pdb=" C2 U 12996 " ideal model delta sinusoidal sigma weight residual 200.00 24.77 175.23 1 1.50e+01 4.44e-03 8.52e+01 ... (remaining 90268 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.155: 21784 0.155 - 0.311: 3399 0.311 - 0.466: 79 0.466 - 0.622: 13 0.622 - 0.777: 14 Chirality restraints: 25289 Sorted by residual: chirality pdb=" C3' G 11307 " pdb=" C4' G 11307 " pdb=" O3' G 11307 " pdb=" C2' G 11307 " both_signs ideal model delta sigma weight residual False -2.74 -1.97 -0.78 2.00e-01 2.50e+01 1.51e+01 chirality pdb=" C3' A 1 720 " pdb=" C4' A 1 720 " pdb=" O3' A 1 720 " pdb=" C2' A 1 720 " both_signs ideal model delta sigma weight residual False -2.74 -1.97 -0.78 2.00e-01 2.50e+01 1.51e+01 chirality pdb=" C3' U 11716 " pdb=" C4' U 11716 " pdb=" O3' U 11716 " pdb=" C2' U 11716 " both_signs ideal model delta sigma weight residual False -2.74 -1.97 -0.77 2.00e-01 2.50e+01 1.49e+01 ... (remaining 25286 not shown) Planarity restraints: 16131 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' G 11295 " -0.011 2.00e-02 2.50e+03 4.06e-02 4.95e+01 pdb=" N9 G 11295 " 0.025 2.00e-02 2.50e+03 pdb=" C8 G 11295 " -0.005 2.00e-02 2.50e+03 pdb=" N7 G 11295 " -0.006 2.00e-02 2.50e+03 pdb=" C5 G 11295 " -0.003 2.00e-02 2.50e+03 pdb=" C6 G 11295 " 0.018 2.00e-02 2.50e+03 pdb=" O6 G 11295 " -0.050 2.00e-02 2.50e+03 pdb=" N1 G 11295 " 0.101 2.00e-02 2.50e+03 pdb=" C2 G 11295 " -0.076 2.00e-02 2.50e+03 pdb=" N2 G 11295 " -0.008 2.00e-02 2.50e+03 pdb=" N3 G 11295 " 0.004 2.00e-02 2.50e+03 pdb=" C4 G 11295 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASN d 87 " 0.089 5.00e-02 4.00e+02 1.37e-01 3.02e+01 pdb=" N PRO d 88 " -0.238 5.00e-02 4.00e+02 pdb=" CA PRO d 88 " 0.082 5.00e-02 4.00e+02 pdb=" CD PRO d 88 " 0.067 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' U 1 623 " 0.039 2.00e-02 2.50e+03 3.46e-02 2.70e+01 pdb=" N1 U 1 623 " -0.014 2.00e-02 2.50e+03 pdb=" C2 U 1 623 " 0.003 2.00e-02 2.50e+03 pdb=" O2 U 1 623 " 0.011 2.00e-02 2.50e+03 pdb=" N3 U 1 623 " -0.059 2.00e-02 2.50e+03 pdb=" C4 U 1 623 " -0.022 2.00e-02 2.50e+03 pdb=" O4 U 1 623 " 0.068 2.00e-02 2.50e+03 pdb=" C5 U 1 623 " -0.013 2.00e-02 2.50e+03 pdb=" C6 U 1 623 " -0.013 2.00e-02 2.50e+03 ... (remaining 16128 not shown) Histogram of nonbonded interaction distances: 0.79 - 1.61: 16 1.61 - 2.43: 149 2.43 - 3.26: 121688 3.26 - 4.08: 405189 4.08 - 4.90: 626138 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1153180 Sorted by model distance: nonbonded pdb=" N1 A 1 533 " pdb=" O4 U 1 556 " model vdw 0.789 2.496 nonbonded pdb=" N1 A 1 273 " pdb=" O4 U 1 292 " model vdw 0.814 2.496 nonbonded pdb=" O4 U 11495 " pdb=" N1 A 11835 " model vdw 0.831 2.496 nonbonded pdb=" N1 A 12390 " pdb=" O4 U 12989 " model vdw 0.882 2.496 nonbonded pdb=" N1 A 1 973 " pdb=" O4 U 11108 " model vdw 1.156 2.496 ... (remaining 1153175 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=0.17 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.030 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 19.750 Check model and map are aligned: 1.420 Set scattering table: 0.870 Process input model: 391.210 Find NCS groups from input model: 3.460 Set up NCS constraints: 0.410 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: 0.030 Load rotamer database and sin/cos tables:2.160 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 422.470 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7607 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 : 0.007 0.089 143081 Z= 0.446 Angle : 1.247 16.437 206125 Z= 0.806 Chirality : 0.099 0.777 25289 Planarity : 0.006 0.137 16131 Dihedral : 22.422 179.935 71908 Min Nonbonded Distance : 0.789 Molprobity Statistics. All-atom Clashscore : 5.65 Ramachandran Plot: Outliers : 1.31 % Allowed : 7.95 % Favored : 90.74 % Rotamer: Outliers : 4.74 % Allowed : 8.88 % Favored : 86.37 % Cbeta Deviations : 0.38 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.49 (0.07), residues: 9511 helix: -2.37 (0.07), residues: 3556 sheet: -1.99 (0.13), residues: 1309 loop : -2.30 (0.08), residues: 4646 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP m 682 HIS 0.010 0.001 HIS g 34 PHE 0.023 0.002 PHE F 229 TYR 0.023 0.002 TYR G 134 ARG 0.026 0.001 ARG G 108 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3418 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 3019 time to evaluate : 7.827 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: L 64 LYS cc_start: 0.7714 (tttt) cc_final: 0.7482 (tttm) REVERT: L 106 GLN cc_start: 0.8207 (tp40) cc_final: 0.7929 (tp-100) REVERT: N 43 THR cc_start: 0.7271 (OUTLIER) cc_final: 0.7025 (t) REVERT: N 97 SER cc_start: 0.8497 (p) cc_final: 0.7783 (t) REVERT: N 99 ARG cc_start: 0.8509 (ttt180) cc_final: 0.8233 (ttt-90) REVERT: N 103 GLU cc_start: 0.8521 (mt-10) cc_final: 0.8202 (mt-10) REVERT: N 149 ASN cc_start: 0.8631 (p0) cc_final: 0.8397 (p0) REVERT: N 192 LYS cc_start: 0.8268 (tttp) cc_final: 0.7989 (ttmt) REVERT: Q 20 LYS cc_start: 0.8296 (mttm) cc_final: 0.7990 (mtmt) REVERT: Q 123 THR cc_start: 0.7904 (p) cc_final: 0.7493 (p) REVERT: R 28 GLU cc_start: 0.7256 (mt-10) cc_final: 0.6884 (mt-10) REVERT: R 133 LYS cc_start: 0.7963 (mttt) cc_final: 0.7368 (ptmm) REVERT: S 89 ASN cc_start: 0.8415 (m110) cc_final: 0.8016 (m110) REVERT: S 104 GLU cc_start: 0.8148 (tp30) cc_final: 0.7905 (tp30) REVERT: S 125 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7895 (tttt) REVERT: S 134 ASP cc_start: 0.7524 (m-30) cc_final: 0.7288 (t0) REVERT: S 136 LYS cc_start: 0.7584 (mttt) cc_final: 0.7373 (mppt) REVERT: T 104 GLU cc_start: 0.5020 (pp20) cc_final: 0.4131 (tt0) REVERT: c 13 LYS cc_start: 0.6699 (mttt) cc_final: 0.6326 (mmtt) REVERT: c 34 LEU cc_start: 0.7533 (mt) cc_final: 0.7290 (mt) REVERT: c 70 PHE cc_start: 0.5885 (t80) cc_final: 0.5554 (t80) REVERT: d 26 LYS cc_start: 0.7906 (mtmm) cc_final: 0.7656 (mtpp) REVERT: d 38 LYS cc_start: 0.8590 (tmtt) cc_final: 0.8231 (ttmm) REVERT: d 90 PHE cc_start: 0.7944 (p90) cc_final: 0.6810 (p90) REVERT: e 18 LYS cc_start: 0.8872 (mtmt) cc_final: 0.8664 (mtmt) REVERT: e 24 ARG cc_start: 0.8035 (tpp80) cc_final: 0.7730 (ttt90) REVERT: e 40 SER cc_start: 0.8775 (t) cc_final: 0.8175 (p) REVERT: e 52 GLN cc_start: 0.8783 (mt0) cc_final: 0.8497 (mt0) REVERT: e 80 LYS cc_start: 0.8721 (ttmt) cc_final: 0.8143 (tppt) REVERT: e 82 LEU cc_start: 0.8763 (OUTLIER) cc_final: 0.8472 (tp) REVERT: e 115 LEU cc_start: 0.8532 (mt) cc_final: 0.8202 (mp) REVERT: f 5 HIS cc_start: 0.7931 (m90) cc_final: 0.7602 (m-70) REVERT: f 12 LYS cc_start: 0.8994 (mttt) cc_final: 0.8762 (mttm) REVERT: f 40 ASP cc_start: 0.8244 (m-30) cc_final: 0.7978 (m-30) REVERT: f 58 GLU cc_start: 0.6671 (tt0) cc_final: 0.6466 (mp0) REVERT: f 107 ILE cc_start: 0.7535 (OUTLIER) cc_final: 0.7173 (tt) REVERT: i 45 ARG cc_start: 0.7951 (tpm170) cc_final: 0.7535 (tpm170) REVERT: i 50 LEU cc_start: 0.7970 (mt) cc_final: 0.7739 (mt) REVERT: j 27 PHE cc_start: 0.8651 (t80) cc_final: 0.8084 (t80) REVERT: j 55 ARG cc_start: 0.8579 (mtm-85) cc_final: 0.8371 (mtm-85) REVERT: j 65 ARG cc_start: 0.8108 (OUTLIER) cc_final: 0.7367 (mtp180) REVERT: j 79 GLN cc_start: 0.8434 (OUTLIER) cc_final: 0.8206 (pt0) REVERT: k 6 THR cc_start: 0.7132 (OUTLIER) cc_final: 0.6793 (p) REVERT: k 32 ASN cc_start: 0.7512 (p0) cc_final: 0.7062 (m110) REVERT: O 25 LYS cc_start: 0.8645 (OUTLIER) cc_final: 0.8298 (tptt) REVERT: O 49 ARG cc_start: 0.8053 (OUTLIER) cc_final: 0.7600 (mmm160) REVERT: V 10 LYS cc_start: 0.6798 (tttt) cc_final: 0.6442 (tptp) REVERT: V 32 ARG cc_start: 0.6039 (tpt170) cc_final: 0.5511 (mtt-85) REVERT: P 55 GLN cc_start: 0.8020 (mm-40) cc_final: 0.7619 (tp40) REVERT: P 89 LYS cc_start: 0.7773 (OUTLIER) cc_final: 0.7417 (mtpt) REVERT: P 96 GLN cc_start: 0.7458 (tm130) cc_final: 0.7191 (tt0) REVERT: P 127 ARG cc_start: 0.6208 (ptp-110) cc_final: 0.5393 (ptm-80) REVERT: X 63 ILE cc_start: 0.8748 (OUTLIER) cc_final: 0.8401 (mm) REVERT: X 73 MET cc_start: 0.7961 (mmp) cc_final: 0.7239 (mmt) REVERT: Y 19 TYR cc_start: 0.8178 (t80) cc_final: 0.7869 (t80) REVERT: Y 55 GLU cc_start: 0.6844 (mt-10) cc_final: 0.6130 (mp0) REVERT: Y 98 ASN cc_start: 0.8064 (m-40) cc_final: 0.7681 (m-40) REVERT: Y 120 GLN cc_start: 0.7270 (mm-40) cc_final: 0.6953 (mm-40) REVERT: h 100 VAL cc_start: 0.8579 (p) cc_final: 0.8373 (t) REVERT: F 56 GLU cc_start: 0.8418 (tm-30) cc_final: 0.8073 (tp30) REVERT: F 74 SER cc_start: 0.8032 (m) cc_final: 0.7535 (p) REVERT: F 83 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.8030 (tm) REVERT: F 104 GLN cc_start: 0.8179 (mt0) cc_final: 0.7539 (mm-40) REVERT: F 128 LYS cc_start: 0.8287 (tttt) cc_final: 0.8025 (ttmt) REVERT: F 168 ILE cc_start: 0.8528 (mt) cc_final: 0.8282 (mm) REVERT: B 19 ARG cc_start: 0.7159 (ttp-110) cc_final: 0.6678 (tpp80) REVERT: B 39 LYS cc_start: 0.7992 (mttt) cc_final: 0.7766 (mttm) REVERT: B 114 VAL cc_start: 0.7158 (OUTLIER) cc_final: 0.6800 (p) REVERT: B 167 ARG cc_start: 0.7272 (ppt170) cc_final: 0.6966 (ptm160) REVERT: B 182 GLN cc_start: 0.7435 (pt0) cc_final: 0.7223 (pt0) REVERT: B 318 LYS cc_start: 0.7428 (mttt) cc_final: 0.7228 (mmtm) REVERT: B 377 HIS cc_start: 0.6987 (p90) cc_final: 0.6629 (t70) REVERT: B 380 MET cc_start: 0.7464 (OUTLIER) cc_final: 0.7203 (mtm) REVERT: C 87 GLN cc_start: 0.8822 (pt0) cc_final: 0.8544 (pt0) REVERT: C 321 LYS cc_start: 0.8158 (mttt) cc_final: 0.7717 (ttmt) REVERT: H 50 ASN cc_start: 0.8262 (m110) cc_final: 0.8019 (t0) REVERT: H 68 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8392 (tp) REVERT: H 74 LEU cc_start: 0.8947 (mt) cc_final: 0.8638 (mt) REVERT: H 118 LEU cc_start: 0.8317 (OUTLIER) cc_final: 0.8028 (tt) REVERT: H 120 ASP cc_start: 0.7411 (t70) cc_final: 0.7066 (t0) REVERT: H 142 ASP cc_start: 0.8028 (m-30) cc_final: 0.7670 (m-30) REVERT: H 156 GLN cc_start: 0.8035 (tp40) cc_final: 0.7735 (tp40) REVERT: H 160 ASP cc_start: 0.8023 (m-30) cc_final: 0.7761 (m-30) REVERT: H 173 ARG cc_start: 0.7468 (mtm-85) cc_final: 0.7254 (mtm180) REVERT: H 176 LEU cc_start: 0.8476 (mt) cc_final: 0.8249 (mm) REVERT: A 38 SER cc_start: 0.7869 (t) cc_final: 0.7648 (t) REVERT: A 174 ASP cc_start: 0.8432 (t70) cc_final: 0.8111 (t0) REVERT: A 179 PHE cc_start: 0.8101 (m-80) cc_final: 0.7765 (m-80) REVERT: A 212 LEU cc_start: 0.7580 (pt) cc_final: 0.7372 (pp) REVERT: A 214 GLU cc_start: 0.6787 (pp20) cc_final: 0.6407 (pp20) REVERT: K 70 ASP cc_start: 0.6907 (p0) cc_final: 0.5881 (t0) REVERT: K 73 GLU cc_start: 0.5963 (tt0) cc_final: 0.5745 (mt-10) REVERT: K 110 TRP cc_start: 0.7601 (t-100) cc_final: 0.7043 (t-100) REVERT: K 152 ASP cc_start: 0.7345 (t70) cc_final: 0.6921 (t0) REVERT: K 162 THR cc_start: 0.7423 (t) cc_final: 0.6969 (t) REVERT: K 168 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7690 (tp30) REVERT: K 215 LYS cc_start: 0.7038 (tptt) cc_final: 0.6652 (mttt) REVERT: K 225 ASN cc_start: 0.6731 (t0) cc_final: 0.6434 (m-40) REVERT: K 251 LEU cc_start: 0.7815 (tt) cc_final: 0.7469 (tp) REVERT: K 261 ASP cc_start: 0.7058 (t70) cc_final: 0.6746 (t70) REVERT: m 136 ILE cc_start: 0.6368 (mm) cc_final: 0.6140 (tp) REVERT: m 153 THR cc_start: 0.6580 (OUTLIER) cc_final: 0.6013 (p) REVERT: m 155 ASN cc_start: 0.6103 (p0) cc_final: 0.5587 (p0) REVERT: m 159 ASN cc_start: 0.8094 (t0) cc_final: 0.7672 (m-40) REVERT: m 168 MET cc_start: 0.7827 (mpt) cc_final: 0.7326 (mmm) REVERT: m 173 TYR cc_start: 0.6285 (m-80) cc_final: 0.5729 (m-80) REVERT: m 175 ILE cc_start: 0.7502 (OUTLIER) cc_final: 0.7290 (pt) REVERT: m 183 PRO cc_start: 0.7791 (Cg_endo) cc_final: 0.7382 (Cg_exo) REVERT: m 203 THR cc_start: 0.8776 (OUTLIER) cc_final: 0.8529 (p) REVERT: m 208 LYS cc_start: 0.7287 (mtmm) cc_final: 0.7048 (ptpt) REVERT: m 254 MET cc_start: 0.4918 (ttt) cc_final: 0.3784 (mtm) REVERT: m 263 LYS cc_start: 0.7248 (OUTLIER) cc_final: 0.6885 (mmmm) REVERT: m 267 VAL cc_start: 0.8579 (t) cc_final: 0.8365 (m) REVERT: m 292 LYS cc_start: 0.7808 (mttt) cc_final: 0.7482 (mtmt) REVERT: m 295 LYS cc_start: 0.8047 (mttt) cc_final: 0.7656 (mtpt) REVERT: m 299 GLU cc_start: 0.7764 (mt-10) cc_final: 0.7377 (mt-10) REVERT: m 335 GLU cc_start: 0.6080 (mm-30) cc_final: 0.5418 (mt-10) REVERT: m 359 TYR cc_start: 0.7674 (t80) cc_final: 0.6905 (t80) REVERT: m 367 ILE cc_start: 0.8184 (mt) cc_final: 0.7978 (mp) REVERT: m 393 ASP cc_start: 0.7477 (m-30) cc_final: 0.6892 (m-30) REVERT: m 492 GLU cc_start: 0.6025 (mm-30) cc_final: 0.5209 (mp0) REVERT: m 688 ILE cc_start: 0.6749 (OUTLIER) cc_final: 0.6526 (mp) REVERT: m 730 ASN cc_start: 0.5905 (m110) cc_final: 0.5292 (m110) REVERT: m 771 THR cc_start: 0.6776 (p) cc_final: 0.6470 (t) REVERT: m 777 ASN cc_start: 0.7969 (m-40) cc_final: 0.7668 (p0) REVERT: D 284 LEU cc_start: 0.7840 (mt) cc_final: 0.7526 (mt) REVERT: D 320 HIS cc_start: 0.6444 (p90) cc_final: 0.5918 (p-80) REVERT: D 394 LEU cc_start: 0.5981 (OUTLIER) cc_final: 0.5485 (pp) REVERT: D 419 GLU cc_start: 0.6520 (mt-10) cc_final: 0.5963 (tp30) REVERT: D 431 LYS cc_start: 0.7998 (mttp) cc_final: 0.7788 (mtmt) REVERT: D 434 LYS cc_start: 0.7876 (mtpt) cc_final: 0.7619 (mmtt) REVERT: W 22 ASN cc_start: 0.6629 (OUTLIER) cc_final: 0.6240 (m-40) REVERT: W 25 ARG cc_start: 0.7881 (ttp80) cc_final: 0.7375 (ptt90) REVERT: W 41 TRP cc_start: 0.5927 (m100) cc_final: 0.5342 (m100) REVERT: W 44 HIS cc_start: 0.6438 (m170) cc_final: 0.6219 (m-70) REVERT: W 48 VAL cc_start: 0.7897 (OUTLIER) cc_final: 0.7606 (p) REVERT: W 66 ILE cc_start: 0.7351 (mm) cc_final: 0.7004 (tt) REVERT: W 74 GLN cc_start: 0.6168 (mm-40) cc_final: 0.5952 (mm110) REVERT: W 75 LYS cc_start: 0.7344 (mtpm) cc_final: 0.7005 (mttt) REVERT: W 124 TYR cc_start: 0.7162 (m-80) cc_final: 0.6907 (m-80) REVERT: W 196 ASP cc_start: 0.8326 (t70) cc_final: 0.7657 (m-30) REVERT: W 220 TYR cc_start: 0.4434 (t80) cc_final: 0.4206 (t80) REVERT: l 1 MET cc_start: 0.5767 (mmm) cc_final: 0.5535 (mmm) REVERT: l 2 ARG cc_start: 0.5871 (ptt90) cc_final: 0.4484 (mpp-170) REVERT: l 5 THR cc_start: 0.7309 (p) cc_final: 0.6843 (t) REVERT: l 96 LYS cc_start: 0.7365 (ptpt) cc_final: 0.7072 (ptpt) REVERT: l 132 ILE cc_start: 0.7654 (mt) cc_final: 0.7328 (mm) REVERT: l 154 ARG cc_start: 0.5582 (ttt180) cc_final: 0.5028 (tpt170) REVERT: b 39 ILE cc_start: 0.7548 (OUTLIER) cc_final: 0.7168 (mt) REVERT: b 73 ASP cc_start: 0.7446 (m-30) cc_final: 0.6974 (t0) REVERT: b 107 GLN cc_start: 0.7286 (tp40) cc_final: 0.6757 (tp-100) REVERT: b 189 LYS cc_start: 0.5596 (OUTLIER) cc_final: 0.4970 (mmtt) REVERT: b 194 VAL cc_start: 0.5444 (OUTLIER) cc_final: 0.4935 (m) REVERT: b 221 THR cc_start: 0.7624 (OUTLIER) cc_final: 0.7330 (t) REVERT: b 232 MET cc_start: 0.3919 (mtm) cc_final: 0.3434 (mtp) REVERT: b 270 LEU cc_start: 0.5996 (OUTLIER) cc_final: 0.5636 (tm) REVERT: b 284 MET cc_start: 0.6480 (ttm) cc_final: 0.6118 (ttp) REVERT: b 310 LYS cc_start: 0.6726 (mtpp) cc_final: 0.6270 (tppt) REVERT: b 324 LEU cc_start: 0.5506 (OUTLIER) cc_final: 0.5063 (mm) REVERT: b 334 LYS cc_start: 0.7161 (mttp) cc_final: 0.6910 (tptm) REVERT: b 418 ASP cc_start: 0.6993 (m-30) cc_final: 0.6787 (t70) REVERT: b 435 ILE cc_start: 0.5384 (mt) cc_final: 0.4714 (mt) REVERT: o 108 SER cc_start: 0.9011 (t) cc_final: 0.8452 (p) REVERT: o 138 GLU cc_start: 0.8133 (tt0) cc_final: 0.7793 (tp30) REVERT: o 149 GLN cc_start: 0.8604 (tm-30) cc_final: 0.7857 (tp40) REVERT: o 162 LEU cc_start: 0.8327 (mp) cc_final: 0.7996 (mp) REVERT: o 177 TYR cc_start: 0.7085 (t80) cc_final: 0.6840 (t80) REVERT: o 180 LYS cc_start: 0.8019 (mtmt) cc_final: 0.7629 (mptt) REVERT: o 182 ARG cc_start: 0.6195 (ttp80) cc_final: 0.5483 (tpt90) REVERT: o 184 LEU cc_start: 0.6878 (pt) cc_final: 0.6629 (mt) REVERT: o 206 GLU cc_start: 0.7961 (tt0) cc_final: 0.7719 (tm-30) REVERT: n 7 ASN cc_start: 0.7904 (OUTLIER) cc_final: 0.7247 (t0) REVERT: n 92 ARG cc_start: 0.7670 (OUTLIER) cc_final: 0.7445 (tmt170) REVERT: n 157 ASN cc_start: 0.8652 (m110) cc_final: 0.8188 (m-40) REVERT: n 252 LYS cc_start: 0.7762 (mttt) cc_final: 0.7456 (tptt) REVERT: n 254 LYS cc_start: 0.8063 (mttt) cc_final: 0.7310 (pptt) REVERT: n 377 GLU cc_start: 0.8328 (pt0) cc_final: 0.8016 (pt0) REVERT: n 381 LEU cc_start: 0.8394 (mt) cc_final: 0.8157 (mm) REVERT: n 441 LEU cc_start: 0.7579 (tp) cc_final: 0.7333 (mt) REVERT: n 582 GLU cc_start: 0.7546 (mt-10) cc_final: 0.7180 (mm-30) REVERT: r 6 TYR cc_start: 0.7397 (p90) cc_final: 0.7177 (p90) REVERT: r 8 GLU cc_start: 0.7603 (mt-10) cc_final: 0.7385 (mt-10) REVERT: r 28 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.7456 (mt-10) REVERT: r 31 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7718 (tp30) REVERT: r 55 TYR cc_start: 0.8656 (t80) cc_final: 0.8428 (t80) REVERT: r 57 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8096 (tm-30) REVERT: r 153 LYS cc_start: 0.8363 (mttt) cc_final: 0.7923 (mttp) REVERT: t 59 GLU cc_start: 0.8349 (mp0) cc_final: 0.8137 (mp0) REVERT: t 100 ILE cc_start: 0.8124 (mt) cc_final: 0.7908 (pt) REVERT: t 133 THR cc_start: 0.8579 (p) cc_final: 0.8364 (t) REVERT: t 157 ASN cc_start: 0.7174 (OUTLIER) cc_final: 0.6654 (p0) REVERT: t 161 LYS cc_start: 0.7381 (mtpt) cc_final: 0.6853 (mmmt) REVERT: t 166 LEU cc_start: 0.8725 (mt) cc_final: 0.8508 (mt) REVERT: t 187 LEU cc_start: 0.8345 (OUTLIER) cc_final: 0.8132 (tp) REVERT: t 245 ILE cc_start: 0.7635 (pt) cc_final: 0.7349 (pt) REVERT: t 256 THR cc_start: 0.8626 (m) cc_final: 0.8409 (p) REVERT: t 288 LYS cc_start: 0.7908 (ttmt) cc_final: 0.7359 (tptt) REVERT: t 295 GLU cc_start: 0.7456 (mt-10) cc_final: 0.7175 (mt-10) REVERT: t 300 GLN cc_start: 0.6820 (pm20) cc_final: 0.6494 (pm20) REVERT: t 313 ASP cc_start: 0.7882 (m-30) cc_final: 0.7640 (t0) REVERT: t 316 SER cc_start: 0.8486 (t) cc_final: 0.8263 (p) REVERT: y 8 GLU cc_start: 0.7940 (mm-30) cc_final: 0.7714 (mp0) REVERT: y 11 ASN cc_start: 0.7542 (m110) cc_final: 0.7196 (m-40) REVERT: y 127 GLU cc_start: 0.7009 (mt-10) cc_final: 0.6762 (tm-30) REVERT: y 197 MET cc_start: 0.7766 (ppp) cc_final: 0.7502 (ppp) REVERT: y 211 THR cc_start: 0.7160 (p) cc_final: 0.6953 (p) REVERT: z 30 GLU cc_start: 0.7521 (tt0) cc_final: 0.6856 (pt0) REVERT: p 277 ARG cc_start: 0.4418 (mtt180) cc_final: 0.3919 (mtp85) REVERT: p 387 ASN cc_start: 0.4951 (t0) cc_final: 0.4604 (m-40) REVERT: p 403 TRP cc_start: 0.4798 (m100) cc_final: 0.3812 (m100) REVERT: p 411 MET cc_start: 0.8021 (mmm) cc_final: 0.7518 (mmp) REVERT: p 449 ILE cc_start: 0.5317 (pp) cc_final: 0.5108 (pp) REVERT: q 227 TYR cc_start: 0.3379 (t80) cc_final: 0.2890 (t80) REVERT: q 230 ARG cc_start: 0.4146 (mtt180) cc_final: 0.3417 (ptt180) REVERT: q 245 LEU cc_start: 0.6016 (mt) cc_final: 0.5672 (mp) REVERT: q 368 LYS cc_start: 0.5473 (mmmt) cc_final: 0.4867 (mtmp) REVERT: q 370 THR cc_start: 0.5921 (m) cc_final: 0.5704 (p) REVERT: q 376 ASN cc_start: 0.6375 (t0) cc_final: 0.6150 (t0) REVERT: q 383 THR cc_start: 0.7786 (p) cc_final: 0.7469 (m) REVERT: q 430 ILE cc_start: 0.4639 (OUTLIER) cc_final: 0.3577 (mt) REVERT: q 433 ASP cc_start: 0.7346 (m-30) cc_final: 0.7048 (p0) REVERT: q 458 SER cc_start: 0.5985 (m) cc_final: 0.5603 (t) REVERT: q 490 ASP cc_start: 0.6417 (m-30) cc_final: 0.6041 (p0) REVERT: q 500 LYS cc_start: 0.7163 (mtpm) cc_final: 0.6701 (mtmm) REVERT: q 508 ILE cc_start: 0.6486 (pp) cc_final: 0.6237 (pp) REVERT: q 511 GLU cc_start: 0.5545 (mt-10) cc_final: 0.5023 (mt-10) REVERT: q 517 ARG cc_start: 0.4778 (ttt-90) cc_final: 0.3960 (tpt170) REVERT: q 529 ARG cc_start: 0.5941 (mtt180) cc_final: 0.4930 (mmt-90) REVERT: q 546 PHE cc_start: 0.6026 (m-80) cc_final: 0.5811 (m-80) REVERT: u 27 LYS cc_start: 0.7733 (OUTLIER) cc_final: 0.7353 (ptpp) REVERT: v 23 ASP cc_start: 0.8479 (m-30) cc_final: 0.7887 (m-30) REVERT: v 24 LYS cc_start: 0.8523 (mttt) cc_final: 0.8274 (mtmt) REVERT: v 182 GLU cc_start: 0.7339 (mt-10) cc_final: 0.6683 (mm-30) REVERT: v 197 LYS cc_start: 0.7755 (mttt) cc_final: 0.7548 (tptp) REVERT: w 82 MET cc_start: 0.0986 (pmt) cc_final: 0.0655 (ppp) REVERT: w 176 LEU cc_start: 0.8353 (mm) cc_final: 0.8130 (tt) REVERT: w 217 GLU cc_start: 0.6707 (mt-10) cc_final: 0.6362 (tm-30) REVERT: w 275 MET cc_start: 0.6540 (mmm) cc_final: 0.6126 (tpp) REVERT: w 281 ASP cc_start: 0.6211 (t0) cc_final: 0.5982 (t0) REVERT: w 313 LYS cc_start: 0.7603 (mttt) cc_final: 0.7402 (ttpp) REVERT: w 645 GLN cc_start: 0.7621 (mt0) cc_final: 0.7217 (tp40) REVERT: w 647 LYS cc_start: 0.8257 (mttt) cc_final: 0.7633 (mmmt) REVERT: w 687 TYR cc_start: 0.8985 (m-80) cc_final: 0.8693 (m-80) REVERT: w 733 ILE cc_start: 0.8425 (mt) cc_final: 0.8174 (tp) REVERT: I 136 GLN cc_start: 0.7207 (mt0) cc_final: 0.6587 (mp10) REVERT: I 138 LYS cc_start: 0.6169 (mttt) cc_final: 0.5605 (tptt) REVERT: I 143 ASP cc_start: 0.6679 (m-30) cc_final: 0.6341 (t0) REVERT: I 161 ARG cc_start: 0.7300 (tmt90) cc_final: 0.6650 (ttm-80) REVERT: I 293 GLN cc_start: 0.6649 (mt0) cc_final: 0.6425 (mp10) REVERT: I 313 GLU cc_start: 0.7207 (mt-10) cc_final: 0.6950 (tt0) REVERT: I 335 ASN cc_start: 0.7263 (m-40) cc_final: 0.6883 (m110) REVERT: I 381 GLN cc_start: 0.7426 (mt0) cc_final: 0.6948 (mt0) REVERT: I 387 MET cc_start: 0.7374 (mmm) cc_final: 0.7136 (mmt) REVERT: I 412 THR cc_start: 0.7466 (p) cc_final: 0.7254 (p) REVERT: I 426 ILE cc_start: 0.8649 (mt) cc_final: 0.8343 (mm) REVERT: I 435 LYS cc_start: 0.7836 (mttt) cc_final: 0.7355 (tptt) REVERT: I 489 MET cc_start: 0.6489 (tmt) cc_final: 0.5426 (tmt) REVERT: I 517 LEU cc_start: 0.7918 (tm) cc_final: 0.7656 (tm) REVERT: J 243 GLU cc_start: 0.6628 (mt-10) cc_final: 0.6240 (mt-10) REVERT: J 259 ASP cc_start: 0.7361 (m-30) cc_final: 0.7076 (m-30) REVERT: J 269 LYS cc_start: 0.7888 (mttp) cc_final: 0.7455 (tttm) REVERT: J 295 GLU cc_start: 0.7862 (mt-10) cc_final: 0.7575 (mp0) REVERT: J 300 LYS cc_start: 0.6178 (mtpp) cc_final: 0.5951 (ttpt) REVERT: E 59 GLU cc_start: 0.6830 (mm-30) cc_final: 0.6104 (mp0) REVERT: E 62 THR cc_start: 0.9093 (p) cc_final: 0.8766 (t) REVERT: E 102 ASN cc_start: 0.6014 (p0) cc_final: 0.5382 (p0) REVERT: E 146 ILE cc_start: 0.8498 (mm) cc_final: 0.8261 (mt) REVERT: G 101 THR cc_start: 0.8664 (t) cc_final: 0.8230 (p) REVERT: G 169 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8283 (tp) REVERT: G 206 GLU cc_start: 0.6789 (pm20) cc_final: 0.5981 (pt0) REVERT: G 207 ASP cc_start: 0.8360 (m-30) cc_final: 0.7942 (m-30) REVERT: M 42 LYS cc_start: 0.8610 (mmmt) cc_final: 0.8279 (mmtp) REVERT: M 78 THR cc_start: 0.8459 (m) cc_final: 0.7966 (p) outliers start: 399 outliers final: 73 residues processed: 3268 average time/residue: 1.2727 time to fit residues: 7028.8553 Evaluate side-chains 2000 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 1889 time to evaluate : 7.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 21 ARG Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain N residue 22 LEU Chi-restraints excluded: chain N residue 34 ASN Chi-restraints excluded: chain N residue 43 THR Chi-restraints excluded: chain N residue 113 LEU Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 125 LYS Chi-restraints excluded: chain Z residue 17 ARG Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain d residue 109 VAL Chi-restraints excluded: chain e residue 82 LEU Chi-restraints excluded: chain f residue 107 ILE Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 65 ARG Chi-restraints excluded: chain j residue 79 GLN Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain O residue 18 ARG Chi-restraints excluded: chain O residue 25 LYS Chi-restraints excluded: chain O residue 27 LEU Chi-restraints excluded: chain O residue 36 VAL Chi-restraints excluded: chain O residue 49 ARG Chi-restraints excluded: chain O residue 56 ASP Chi-restraints excluded: chain O residue 84 LEU Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 125 ARG Chi-restraints excluded: chain O residue 133 ARG Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 89 LYS Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 85 VAL Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 380 MET Chi-restraints excluded: chain C residue 25 VAL Chi-restraints excluded: chain C residue 206 LEU Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 156 THR Chi-restraints excluded: chain m residue 175 ILE Chi-restraints excluded: chain m residue 203 THR Chi-restraints excluded: chain m residue 253 VAL Chi-restraints excluded: chain m residue 263 LYS Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 683 LEU Chi-restraints excluded: chain m residue 688 ILE Chi-restraints excluded: chain m residue 719 LEU Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 137 ILE Chi-restraints excluded: chain W residue 161 LEU Chi-restraints excluded: chain l residue 99 ILE Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 189 LYS Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 270 LEU Chi-restraints excluded: chain b residue 277 LEU Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain n residue 7 ASN Chi-restraints excluded: chain n residue 92 ARG Chi-restraints excluded: chain r residue 28 GLU Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain t residue 141 LEU Chi-restraints excluded: chain t residue 157 ASN Chi-restraints excluded: chain t residue 187 LEU Chi-restraints excluded: chain p residue 111 VAL Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 430 ILE Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 534 HIS Chi-restraints excluded: chain u residue 27 LYS Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain w residue 116 VAL Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 575 CYS Chi-restraints excluded: chain E residue 4 GLN Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 140 VAL Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 169 LEU Chi-restraints excluded: chain M residue 7 VAL Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 63 VAL Chi-restraints excluded: chain M residue 72 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 1024 optimal weight: 0.9980 chunk 919 optimal weight: 4.9990 chunk 510 optimal weight: 0.1980 chunk 314 optimal weight: 5.9990 chunk 620 optimal weight: 0.0970 chunk 491 optimal weight: 0.0980 chunk 950 optimal weight: 7.9990 chunk 367 optimal weight: 6.9990 chunk 578 optimal weight: 6.9990 chunk 707 optimal weight: 10.0000 chunk 1101 optimal weight: 3.9990 overall best weight: 1.0780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 37 ASN L 103 ASN N 11 GLN N 34 ASN N 37 HIS ** N 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 73 GLN ** Q 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 114 HIS S 142 GLN Z 29 HIS ** Z 57 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 42 GLN g 52 GLN j 48 ASN ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 31 GLN O 72 HIS O 122 GLN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 74 ASN P 96 GLN X 111 ASN Y 120 GLN h 59 ASN h 61 GLN ** h 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 81 HIS F 146 GLN F 209 ASN F 225 GLN B 121 ASN ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 319 ASN B 345 ASN B 371 GLN C 5 GLN C 48 GLN C 87 GLN C 114 ASN C 115 HIS C 160 GLN C 237 GLN C 307 GLN H 58 HIS H 162 GLN H 183 HIS A 106 ASN A 150 GLN ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 175 HIS K 42 ASN ** K 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 176 GLN K 225 ASN K 262 ASN m 209 ASN m 232 GLN m 238 ASN m 406 ASN m 410 ASN ** m 509 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 574 GLN ** m 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 624 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 625 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 730 ASN ** m 732 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 748 HIS D 310 ASN D 337 ASN ** W 159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 62 ASN l 155 ASN b 120 GLN b 208 HIS b 217 GLN b 238 GLN b 415 ASN o 199 ASN n 73 HIS n 108 ASN n 164 ASN n 428 GLN n 437 ASN ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 580 GLN r 20 HIS t 154 ASN t 209 GLN t 238 GLN t 242 HIS t 252 HIS ** t 284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 291 GLN y 11 ASN y 86 ASN y 162 HIS ** p 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 143 HIS p 352 HIS p 368 GLN p 369 GLN q 265 ASN u 45 ASN v 10 ASN v 33 ASN v 39 ASN ** w 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 137 GLN w 276 ASN w 694 ASN w 729 ASN I 155 ASN I 296 GLN I 328 ASN I 344 HIS I 392 GLN I 438 ASN ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 578 HIS I 596 ASN J 209 GLN J 215 HIS J 218 GLN J 249 GLN G 77 GLN G 95 ASN G 137 ASN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 59 ASN Total number of N/Q/H flips: 110 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7712 moved from start: 0.2405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 143081 Z= 0.183 Angle : 0.669 14.252 206125 Z= 0.344 Chirality : 0.040 0.325 25289 Planarity : 0.005 0.084 16131 Dihedral : 23.310 179.810 52315 Min Nonbonded Distance : 1.858 Molprobity Statistics. All-atom Clashscore : 10.30 Ramachandran Plot: Outliers : 0.18 % Allowed : 5.74 % Favored : 94.08 % Rotamer: Outliers : 4.50 % Allowed : 15.52 % Favored : 79.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.52 % Twisted General : 0.05 % 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: -2.27 (0.08), residues: 9511 helix: -0.91 (0.08), residues: 3628 sheet: -1.49 (0.13), residues: 1345 loop : -1.97 (0.08), residues: 4538 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP M 85 HIS 0.008 0.001 HIS H 96 PHE 0.030 0.002 PHE b 278 TYR 0.025 0.002 TYR O 168 ARG 0.019 0.001 ARG y 67 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2410 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 378 poor density : 2032 time to evaluate : 7.771 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: L 21 ARG cc_start: 0.8922 (OUTLIER) cc_final: 0.8590 (mtm-85) REVERT: L 45 LYS cc_start: 0.8395 (tmmt) cc_final: 0.7769 (tttp) REVERT: L 64 LYS cc_start: 0.7738 (tttt) cc_final: 0.7174 (tttm) REVERT: L 67 ARG cc_start: 0.7799 (OUTLIER) cc_final: 0.6628 (ptt-90) REVERT: N 93 LYS cc_start: 0.6969 (OUTLIER) cc_final: 0.6684 (tptp) REVERT: N 147 ARG cc_start: 0.8562 (mtm-85) cc_final: 0.8249 (tpp80) REVERT: N 192 LYS cc_start: 0.8104 (tttp) cc_final: 0.7887 (ttmt) REVERT: Q 46 LYS cc_start: 0.8358 (mtmm) cc_final: 0.8149 (mttm) REVERT: R 133 LYS cc_start: 0.8005 (mttt) cc_final: 0.7588 (ptmm) REVERT: S 104 GLU cc_start: 0.8007 (tp30) cc_final: 0.7721 (tp30) REVERT: S 134 ASP cc_start: 0.7712 (m-30) cc_final: 0.7383 (t0) REVERT: S 136 LYS cc_start: 0.7857 (mttt) cc_final: 0.7526 (mmtp) REVERT: S 139 TYR cc_start: 0.8509 (p90) cc_final: 0.8291 (p90) REVERT: S 144 LEU cc_start: 0.8744 (mt) cc_final: 0.8511 (mt) REVERT: T 104 GLU cc_start: 0.5024 (pp20) cc_final: 0.4312 (tt0) REVERT: T 149 GLN cc_start: 0.6646 (tp40) cc_final: 0.6446 (tm-30) REVERT: Z 14 VAL cc_start: 0.8552 (p) cc_final: 0.8107 (m) REVERT: c 36 GLN cc_start: 0.7686 (mm110) cc_final: 0.7465 (mm110) REVERT: d 26 LYS cc_start: 0.7998 (mtmm) cc_final: 0.7795 (mtpp) REVERT: d 38 LYS cc_start: 0.8507 (tmtt) cc_final: 0.8151 (mtmm) REVERT: d 78 LYS cc_start: 0.7526 (mtpp) cc_final: 0.7160 (mtpp) REVERT: d 90 PHE cc_start: 0.7818 (p90) cc_final: 0.7238 (p90) REVERT: e 24 ARG cc_start: 0.8057 (tpp80) cc_final: 0.7794 (ttt90) REVERT: e 40 SER cc_start: 0.8942 (t) cc_final: 0.8387 (p) REVERT: e 47 ARG cc_start: 0.7730 (ttp-170) cc_final: 0.7481 (ttp-170) REVERT: e 52 GLN cc_start: 0.8793 (mt0) cc_final: 0.8569 (mt0) REVERT: f 3 GLU cc_start: 0.7186 (OUTLIER) cc_final: 0.6727 (mp0) REVERT: f 12 LYS cc_start: 0.8836 (mttt) cc_final: 0.8603 (mttm) REVERT: f 48 ARG cc_start: 0.8451 (mmm-85) cc_final: 0.8107 (mmt90) REVERT: f 49 ILE cc_start: 0.9442 (mt) cc_final: 0.9241 (mt) REVERT: f 58 GLU cc_start: 0.7080 (tt0) cc_final: 0.6821 (mp0) REVERT: f 92 LYS cc_start: 0.8816 (tttt) cc_final: 0.8569 (tttt) REVERT: f 99 ARG cc_start: 0.8598 (mtt180) cc_final: 0.8360 (mtt180) REVERT: f 107 ILE cc_start: 0.7595 (OUTLIER) cc_final: 0.7362 (mm) REVERT: i 54 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8510 (mt-10) REVERT: i 84 LYS cc_start: 0.8416 (OUTLIER) cc_final: 0.8109 (mtpt) REVERT: i 92 ASN cc_start: 0.7849 (m-40) cc_final: 0.7403 (t0) REVERT: j 65 ARG cc_start: 0.8302 (mtm-85) cc_final: 0.7509 (mtp180) REVERT: k 32 ASN cc_start: 0.7376 (p0) cc_final: 0.7140 (m110) REVERT: k 46 ARG cc_start: 0.8156 (tpt90) cc_final: 0.7746 (tpt170) REVERT: O 124 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8848 (mt) REVERT: V 10 LYS cc_start: 0.6922 (tttt) cc_final: 0.6576 (tptt) REVERT: V 32 ARG cc_start: 0.6065 (tpt170) cc_final: 0.5493 (mtt-85) REVERT: P 4 TYR cc_start: 0.8033 (m-10) cc_final: 0.7784 (m-10) REVERT: P 96 GLN cc_start: 0.7447 (tm-30) cc_final: 0.7149 (tt0) REVERT: P 137 ASN cc_start: 0.6437 (m-40) cc_final: 0.5941 (m-40) REVERT: X 22 LYS cc_start: 0.7342 (mtpt) cc_final: 0.6464 (mttp) REVERT: X 63 ILE cc_start: 0.8668 (tt) cc_final: 0.8357 (mm) REVERT: X 100 LYS cc_start: 0.7806 (mtmm) cc_final: 0.7590 (ttmt) REVERT: Y 19 TYR cc_start: 0.8885 (t80) cc_final: 0.8472 (t80) REVERT: h 62 GLN cc_start: 0.8419 (mp10) cc_final: 0.8042 (mp10) REVERT: F 104 GLN cc_start: 0.8266 (mt0) cc_final: 0.7714 (mm-40) REVERT: F 128 LYS cc_start: 0.8081 (tttt) cc_final: 0.7771 (ttpp) REVERT: B 19 ARG cc_start: 0.7161 (ttp-110) cc_final: 0.6931 (mmt90) REVERT: B 167 ARG cc_start: 0.7504 (ppt170) cc_final: 0.7126 (ptm160) REVERT: B 218 ILE cc_start: 0.8028 (OUTLIER) cc_final: 0.7708 (pp) REVERT: B 291 GLU cc_start: 0.7734 (mp0) cc_final: 0.7397 (mp0) REVERT: B 349 LYS cc_start: 0.8113 (mtpp) cc_final: 0.7645 (mttp) REVERT: B 351 LEU cc_start: 0.7822 (tm) cc_final: 0.7614 (mm) REVERT: B 371 GLN cc_start: 0.6690 (mm-40) cc_final: 0.6095 (mm110) REVERT: C 147 GLU cc_start: 0.6762 (pt0) cc_final: 0.6255 (pp20) REVERT: C 321 LYS cc_start: 0.8268 (mttt) cc_final: 0.7821 (ttmt) REVERT: H 1 MET cc_start: 0.6916 (tmm) cc_final: 0.6402 (tmm) REVERT: H 54 LYS cc_start: 0.8595 (mttm) cc_final: 0.7839 (ttpp) REVERT: H 94 TYR cc_start: 0.8544 (p90) cc_final: 0.8337 (p90) REVERT: H 118 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8183 (tt) REVERT: H 161 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.8176 (tt) REVERT: A 111 LYS cc_start: 0.7246 (tttp) cc_final: 0.6855 (tptp) REVERT: A 174 ASP cc_start: 0.8538 (t70) cc_final: 0.8290 (t0) REVERT: A 214 GLU cc_start: 0.7016 (pp20) cc_final: 0.6486 (tm-30) REVERT: K 42 ASN cc_start: 0.8138 (m-40) cc_final: 0.7799 (t0) REVERT: K 70 ASP cc_start: 0.6977 (p0) cc_final: 0.5970 (t0) REVERT: K 110 TRP cc_start: 0.7474 (t-100) cc_final: 0.7227 (t-100) REVERT: K 130 SER cc_start: 0.7466 (p) cc_final: 0.7215 (t) REVERT: K 131 ASP cc_start: 0.8288 (m-30) cc_final: 0.8021 (m-30) REVERT: K 207 ILE cc_start: 0.8384 (mp) cc_final: 0.8175 (mp) REVERT: K 210 ARG cc_start: 0.7083 (ttt90) cc_final: 0.6773 (ttt-90) REVERT: K 215 LYS cc_start: 0.7083 (tptt) cc_final: 0.6757 (mttt) REVERT: K 251 LEU cc_start: 0.7738 (tt) cc_final: 0.7519 (tp) REVERT: K 265 LEU cc_start: 0.7748 (tp) cc_final: 0.7332 (tt) REVERT: K 269 GLN cc_start: 0.5070 (pt0) cc_final: 0.4814 (pt0) REVERT: m 168 MET cc_start: 0.7918 (mpt) cc_final: 0.7128 (mmm) REVERT: m 173 TYR cc_start: 0.6474 (m-80) cc_final: 0.6045 (m-80) REVERT: m 175 ILE cc_start: 0.7591 (mt) cc_final: 0.7370 (mt) REVERT: m 183 PRO cc_start: 0.7741 (Cg_endo) cc_final: 0.7359 (Cg_exo) REVERT: m 208 LYS cc_start: 0.7414 (mtmm) cc_final: 0.7090 (ttpt) REVERT: m 234 ASP cc_start: 0.6951 (t0) cc_final: 0.6580 (t70) REVERT: m 254 MET cc_start: 0.4902 (ttt) cc_final: 0.4001 (mtm) REVERT: m 267 VAL cc_start: 0.8447 (t) cc_final: 0.8190 (m) REVERT: m 295 LYS cc_start: 0.8158 (mttt) cc_final: 0.7886 (mtpt) REVERT: m 299 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7441 (mt-10) REVERT: m 301 GLU cc_start: 0.6647 (mt-10) cc_final: 0.6338 (mp0) REVERT: m 393 ASP cc_start: 0.7527 (m-30) cc_final: 0.6966 (m-30) REVERT: m 420 LYS cc_start: 0.7662 (ptmt) cc_final: 0.7375 (pttp) REVERT: m 669 GLN cc_start: 0.6953 (mp10) cc_final: 0.6677 (mp10) REVERT: m 682 TRP cc_start: 0.4665 (m100) cc_final: 0.4300 (m100) REVERT: m 683 LEU cc_start: 0.7798 (OUTLIER) cc_final: 0.6614 (mp) REVERT: m 763 MET cc_start: 0.6775 (ttp) cc_final: 0.6538 (ptt) REVERT: m 777 ASN cc_start: 0.8145 (m-40) cc_final: 0.7775 (p0) REVERT: D 431 LYS cc_start: 0.8085 (mttp) cc_final: 0.7832 (mtmt) REVERT: D 434 LYS cc_start: 0.8012 (mtpt) cc_final: 0.7584 (mmtm) REVERT: D 472 LYS cc_start: 0.6572 (pttp) cc_final: 0.5444 (pttp) REVERT: W 22 ASN cc_start: 0.6671 (OUTLIER) cc_final: 0.6065 (m-40) REVERT: W 25 ARG cc_start: 0.7651 (ttp80) cc_final: 0.7404 (tmm-80) REVERT: W 41 TRP cc_start: 0.5798 (m100) cc_final: 0.5457 (m100) REVERT: W 44 HIS cc_start: 0.6653 (m170) cc_final: 0.6378 (m-70) REVERT: W 82 GLU cc_start: 0.7062 (mp0) cc_final: 0.6698 (mp0) REVERT: W 91 GLN cc_start: 0.6975 (mm-40) cc_final: 0.6655 (mm-40) REVERT: W 124 TYR cc_start: 0.7136 (m-80) cc_final: 0.6894 (m-80) REVERT: W 196 ASP cc_start: 0.8327 (t70) cc_final: 0.7081 (m-30) REVERT: W 199 GLN cc_start: 0.7509 (mt0) cc_final: 0.6951 (mt0) REVERT: l 2 ARG cc_start: 0.6180 (ptt90) cc_final: 0.4642 (mpp-170) REVERT: l 64 MET cc_start: 0.6586 (mmm) cc_final: 0.6284 (mtt) REVERT: l 78 LYS cc_start: 0.7330 (pttt) cc_final: 0.6862 (ptmt) REVERT: l 96 LYS cc_start: 0.7185 (ptpt) cc_final: 0.6927 (ptpt) REVERT: l 115 LYS cc_start: 0.5578 (tptm) cc_final: 0.4649 (tmtt) REVERT: l 154 ARG cc_start: 0.6016 (ttt180) cc_final: 0.5380 (tpt170) REVERT: b 39 ILE cc_start: 0.7567 (OUTLIER) cc_final: 0.7202 (mt) REVERT: b 73 ASP cc_start: 0.7395 (m-30) cc_final: 0.7118 (t0) REVERT: b 107 GLN cc_start: 0.7258 (tp40) cc_final: 0.6893 (tp-100) REVERT: b 111 ASP cc_start: 0.7253 (m-30) cc_final: 0.6996 (m-30) REVERT: b 189 LYS cc_start: 0.5418 (OUTLIER) cc_final: 0.4706 (mmtt) REVERT: b 221 THR cc_start: 0.7653 (OUTLIER) cc_final: 0.7277 (t) REVERT: b 310 LYS cc_start: 0.6616 (mtpp) cc_final: 0.6196 (tppt) REVERT: b 324 LEU cc_start: 0.5438 (OUTLIER) cc_final: 0.5127 (mm) REVERT: b 434 GLU cc_start: 0.7160 (OUTLIER) cc_final: 0.6757 (pt0) REVERT: b 435 ILE cc_start: 0.5288 (OUTLIER) cc_final: 0.5027 (mt) REVERT: o 93 ILE cc_start: 0.6154 (OUTLIER) cc_final: 0.5913 (pt) REVERT: o 137 LEU cc_start: 0.8015 (pp) cc_final: 0.7797 (pp) REVERT: o 143 GLU cc_start: 0.6490 (OUTLIER) cc_final: 0.5442 (tp30) REVERT: o 180 LYS cc_start: 0.8110 (mtmt) cc_final: 0.7769 (mtpt) REVERT: o 182 ARG cc_start: 0.6532 (ttp80) cc_final: 0.5588 (tpt90) REVERT: o 208 ILE cc_start: 0.5853 (mt) cc_final: 0.5317 (pt) REVERT: n 7 ASN cc_start: 0.7923 (OUTLIER) cc_final: 0.7409 (t0) REVERT: n 26 GLN cc_start: 0.8757 (mt0) cc_final: 0.8310 (mt0) REVERT: n 92 ARG cc_start: 0.7614 (OUTLIER) cc_final: 0.6982 (ttp-170) REVERT: n 144 ASN cc_start: 0.7462 (t0) cc_final: 0.7125 (t0) REVERT: n 157 ASN cc_start: 0.8667 (m110) cc_final: 0.7920 (m-40) REVERT: n 158 ASP cc_start: 0.8681 (t0) cc_final: 0.8198 (m-30) REVERT: n 252 LYS cc_start: 0.7829 (mttt) cc_final: 0.7535 (tptt) REVERT: n 254 LYS cc_start: 0.8209 (mttt) cc_final: 0.7449 (pptt) REVERT: n 553 LYS cc_start: 0.8352 (mttm) cc_final: 0.8146 (mptt) REVERT: n 556 MET cc_start: 0.6463 (mmm) cc_final: 0.6243 (mmp) REVERT: r 6 TYR cc_start: 0.7447 (p90) cc_final: 0.7032 (p90) REVERT: r 19 ASP cc_start: 0.7573 (p0) cc_final: 0.7069 (p0) REVERT: r 28 GLU cc_start: 0.7912 (OUTLIER) cc_final: 0.7697 (mt-10) REVERT: r 31 GLU cc_start: 0.8067 (mm-30) cc_final: 0.7395 (mm-30) REVERT: r 57 GLU cc_start: 0.8429 (mt-10) cc_final: 0.8147 (tm-30) REVERT: r 153 LYS cc_start: 0.8166 (mttt) cc_final: 0.7728 (mttp) REVERT: r 175 SER cc_start: 0.8127 (m) cc_final: 0.7014 (t) REVERT: r 211 GLN cc_start: 0.8050 (mt0) cc_final: 0.7717 (tm-30) REVERT: s 31 LYS cc_start: 0.7824 (mtpp) cc_final: 0.7621 (tppt) REVERT: s 32 LYS cc_start: 0.7111 (mtpp) cc_final: 0.6364 (mttm) REVERT: s 35 LYS cc_start: 0.7053 (mttt) cc_final: 0.6288 (mtmt) REVERT: t 39 LYS cc_start: 0.8258 (mmmt) cc_final: 0.7796 (ptmt) REVERT: t 40 LYS cc_start: 0.8071 (mtpt) cc_final: 0.7870 (tppt) REVERT: t 157 ASN cc_start: 0.7309 (OUTLIER) cc_final: 0.6744 (p0) REVERT: t 161 LYS cc_start: 0.7344 (mtpt) cc_final: 0.6851 (mmmt) REVERT: t 295 GLU cc_start: 0.7243 (mt-10) cc_final: 0.6986 (mm-30) REVERT: t 313 ASP cc_start: 0.7737 (m-30) cc_final: 0.7171 (t0) REVERT: y 127 GLU cc_start: 0.7365 (mt-10) cc_final: 0.7054 (tm-30) REVERT: y 140 GLN cc_start: 0.5761 (tm-30) cc_final: 0.5447 (tm-30) REVERT: y 199 VAL cc_start: 0.8258 (t) cc_final: 0.8014 (t) REVERT: z 30 GLU cc_start: 0.7425 (tt0) cc_final: 0.6761 (pt0) REVERT: p 131 ASP cc_start: 0.6922 (OUTLIER) cc_final: 0.6003 (m-30) REVERT: p 277 ARG cc_start: 0.4480 (mtt180) cc_final: 0.4187 (mtp85) REVERT: p 330 TYR cc_start: 0.7220 (m-80) cc_final: 0.6408 (m-80) REVERT: p 403 TRP cc_start: 0.4242 (m100) cc_final: 0.3921 (m100) REVERT: p 411 MET cc_start: 0.7898 (mmm) cc_final: 0.7477 (mmp) REVERT: q 281 ARG cc_start: 0.3274 (mtt180) cc_final: 0.2650 (ptt180) REVERT: q 319 THR cc_start: 0.6967 (m) cc_final: 0.6537 (p) REVERT: q 368 LYS cc_start: 0.5791 (mmmt) cc_final: 0.5531 (mmmt) REVERT: q 383 THR cc_start: 0.7568 (p) cc_final: 0.6783 (p) REVERT: q 430 ILE cc_start: 0.5000 (OUTLIER) cc_final: 0.4345 (mp) REVERT: q 433 ASP cc_start: 0.7350 (m-30) cc_final: 0.7119 (p0) REVERT: q 436 VAL cc_start: 0.6623 (t) cc_final: 0.6290 (m) REVERT: q 490 ASP cc_start: 0.6408 (m-30) cc_final: 0.5886 (p0) REVERT: q 495 LYS cc_start: 0.6220 (tppt) cc_final: 0.5864 (tppt) REVERT: q 500 LYS cc_start: 0.7204 (mtpm) cc_final: 0.6731 (mtmm) REVERT: q 508 ILE cc_start: 0.6146 (pp) cc_final: 0.5926 (pp) REVERT: q 529 ARG cc_start: 0.5987 (mtt180) cc_final: 0.5140 (mmp80) REVERT: u 101 GLN cc_start: 0.7572 (mt0) cc_final: 0.7183 (mm110) REVERT: u 107 PHE cc_start: 0.8151 (t80) cc_final: 0.7760 (t80) REVERT: v 6 LYS cc_start: 0.8581 (mttt) cc_final: 0.7951 (mtpp) REVERT: v 24 LYS cc_start: 0.8481 (mttt) cc_final: 0.8206 (mtmt) REVERT: v 182 GLU cc_start: 0.7431 (mt-10) cc_final: 0.6754 (mm-30) REVERT: v 221 ARG cc_start: 0.7367 (mtt180) cc_final: 0.6950 (mtp85) REVERT: w 176 LEU cc_start: 0.8442 (OUTLIER) cc_final: 0.8133 (tt) REVERT: w 301 ARG cc_start: 0.5934 (mtt90) cc_final: 0.5690 (ppt170) REVERT: w 647 LYS cc_start: 0.8206 (mttt) cc_final: 0.7663 (mmmt) REVERT: w 649 GLU cc_start: 0.8220 (tp30) cc_final: 0.7743 (tp30) REVERT: w 678 ASP cc_start: 0.7365 (OUTLIER) cc_final: 0.6942 (m-30) REVERT: w 744 ARG cc_start: 0.6845 (mmm-85) cc_final: 0.6520 (mmm-85) REVERT: I 138 LYS cc_start: 0.6282 (mttt) cc_final: 0.5789 (tptt) REVERT: I 143 ASP cc_start: 0.6840 (m-30) cc_final: 0.6510 (t0) REVERT: I 299 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7486 (mt-10) REVERT: I 335 ASN cc_start: 0.7346 (m-40) cc_final: 0.6510 (m-40) REVERT: I 381 GLN cc_start: 0.7307 (mt0) cc_final: 0.7032 (mt0) REVERT: I 489 MET cc_start: 0.6007 (tmt) cc_final: 0.5704 (tmt) REVERT: I 517 LEU cc_start: 0.7490 (OUTLIER) cc_final: 0.7175 (tm) REVERT: I 523 ARG cc_start: 0.5367 (OUTLIER) cc_final: 0.5164 (ptt180) REVERT: I 528 LEU cc_start: 0.6635 (mm) cc_final: 0.6150 (mt) REVERT: I 563 GLU cc_start: 0.5833 (pm20) cc_final: 0.5359 (pt0) REVERT: J 234 LYS cc_start: 0.6691 (ttmt) cc_final: 0.6441 (tptp) REVERT: J 243 GLU cc_start: 0.6710 (mt-10) cc_final: 0.6299 (mt-10) REVERT: J 244 LEU cc_start: 0.8186 (mm) cc_final: 0.7901 (pp) REVERT: J 259 ASP cc_start: 0.7514 (m-30) cc_final: 0.7203 (m-30) REVERT: J 260 GLU cc_start: 0.7715 (tt0) cc_final: 0.7061 (tm-30) REVERT: J 269 LYS cc_start: 0.7862 (mttp) cc_final: 0.7281 (tmtt) REVERT: J 278 MET cc_start: 0.6281 (mtm) cc_final: 0.5831 (mpp) REVERT: J 291 LYS cc_start: 0.5971 (OUTLIER) cc_final: 0.5755 (ptmm) REVERT: J 295 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7419 (mp0) REVERT: E 10 TYR cc_start: 0.8384 (m-80) cc_final: 0.8140 (m-80) REVERT: E 46 ARG cc_start: 0.6432 (ttm170) cc_final: 0.6225 (ttm170) REVERT: E 62 THR cc_start: 0.9086 (p) cc_final: 0.8839 (t) REVERT: G 94 PHE cc_start: 0.8906 (m-80) cc_final: 0.8625 (m-80) REVERT: G 206 GLU cc_start: 0.6624 (pm20) cc_final: 0.5948 (pt0) REVERT: M 42 LYS cc_start: 0.8572 (mmmt) cc_final: 0.8335 (mmtp) REVERT: M 78 THR cc_start: 0.8705 (m) cc_final: 0.8184 (p) outliers start: 378 outliers final: 182 residues processed: 2268 average time/residue: 1.2537 time to fit residues: 4927.2317 Evaluate side-chains 1913 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1700 time to evaluate : 7.087 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 21 ARG Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 103 ASN Chi-restraints excluded: chain N residue 34 ASN Chi-restraints excluded: chain N residue 93 LYS Chi-restraints excluded: chain N residue 121 VAL Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 43 LYS Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 20 SER Chi-restraints excluded: chain U residue 37 LEU Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain f residue 3 GLU Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain f residue 107 ILE Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain i residue 35 ASN Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain j residue 46 SER Chi-restraints excluded: chain k residue 12 LEU Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain O residue 49 ARG Chi-restraints excluded: chain O residue 77 SER Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 188 SER Chi-restraints excluded: chain O residue 193 GLN Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 94 LEU Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain X residue 59 SER Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain h residue 37 SER Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 89 VAL Chi-restraints excluded: chain B residue 112 ASP Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 206 LEU Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 307 GLN Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 360 LYS Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 150 SER Chi-restraints excluded: chain H residue 151 VAL Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 171 ASP Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 84 ASN Chi-restraints excluded: chain A residue 106 ASN Chi-restraints excluded: chain A residue 148 HIS Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 136 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 231 MET Chi-restraints excluded: chain m residue 156 THR Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 263 LYS Chi-restraints excluded: chain m residue 322 MET Chi-restraints excluded: chain m residue 329 LEU Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 478 ILE Chi-restraints excluded: chain m residue 521 ASP Chi-restraints excluded: chain m residue 624 HIS Chi-restraints excluded: chain m residue 683 LEU Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 764 ILE Chi-restraints excluded: chain m residue 782 LEU Chi-restraints excluded: chain m residue 806 THR Chi-restraints excluded: chain D residue 345 CYS Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 433 ILE Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 215 VAL Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 189 LYS Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 434 GLU Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain b residue 444 PHE Chi-restraints excluded: chain o residue 93 ILE Chi-restraints excluded: chain o residue 143 GLU Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain n residue 7 ASN Chi-restraints excluded: chain n residue 72 MET Chi-restraints excluded: chain n residue 92 ARG Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain n residue 248 LEU Chi-restraints excluded: chain r residue 28 GLU Chi-restraints excluded: chain r residue 36 SER Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 90 THR Chi-restraints excluded: chain t residue 151 LEU Chi-restraints excluded: chain t residue 157 ASN Chi-restraints excluded: chain t residue 291 GLN Chi-restraints excluded: chain y residue 74 THR Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 106 ASN Chi-restraints excluded: chain p residue 111 VAL Chi-restraints excluded: chain p residue 118 ILE Chi-restraints excluded: chain p residue 131 ASP Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 372 ILE Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain q residue 333 SER Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 430 ILE Chi-restraints excluded: chain q residue 473 ILE Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 524 SER Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 176 SER Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain v residue 214 ASP Chi-restraints excluded: chain w residue 51 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 104 LEU Chi-restraints excluded: chain w residue 116 VAL Chi-restraints excluded: chain w residue 136 SER Chi-restraints excluded: chain w residue 176 LEU Chi-restraints excluded: chain w residue 654 ASP Chi-restraints excluded: chain w residue 678 ASP Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 793 VAL Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 250 ILE Chi-restraints excluded: chain I residue 262 THR Chi-restraints excluded: chain I residue 310 ILE Chi-restraints excluded: chain I residue 336 MET Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 433 LEU Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 482 LEU Chi-restraints excluded: chain I residue 517 LEU Chi-restraints excluded: chain I residue 523 ARG Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 575 CYS Chi-restraints excluded: chain J residue 209 GLN Chi-restraints excluded: chain J residue 261 LEU Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain E residue 52 VAL Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 69 THR Chi-restraints excluded: chain M residue 72 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 612 optimal weight: 9.9990 chunk 341 optimal weight: 0.0670 chunk 916 optimal weight: 0.3980 chunk 750 optimal weight: 8.9990 chunk 303 optimal weight: 0.2980 chunk 1103 optimal weight: 10.0000 chunk 1192 optimal weight: 4.9990 chunk 982 optimal weight: 0.5980 chunk 1094 optimal weight: 2.9990 chunk 376 optimal weight: 9.9990 chunk 885 optimal weight: 7.9990 overall best weight: 0.8720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 103 ASN ** N 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 112 ASN Q 73 GLN ** Q 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 52 GLN ** k 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 GLN ** V 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 81 GLN h 34 GLN h 61 GLN h 108 GLN F 112 ASN F 172 ASN F 209 ASN F 225 GLN F 244 ASN ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 319 ASN C 5 GLN C 58 HIS A 75 ASN A 106 ASN A 148 HIS ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 284 ASN m 154 GLN m 159 ASN ** m 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 624 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 659 GLN D 320 HIS D 323 GLN W 74 GLN ** W 159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 90 HIS n 73 HIS n 108 ASN n 419 ASN ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 580 GLN r 10 HIS ** r 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 209 GLN y 170 GLN p 139 GLN p 219 ASN p 337 GLN u 82 ASN v 10 ASN w 118 HIS w 729 ASN I 240 ASN I 392 GLN ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 79 GLN G 145 ASN M 41 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7742 moved from start: 0.3069 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 143081 Z= 0.157 Angle : 0.601 14.649 206125 Z= 0.307 Chirality : 0.037 0.380 25289 Planarity : 0.004 0.076 16131 Dihedral : 23.151 179.997 52198 Min Nonbonded Distance : 1.871 Molprobity Statistics. All-atom Clashscore : 10.21 Ramachandran Plot: Outliers : 0.15 % Allowed : 5.99 % Favored : 93.86 % Rotamer: Outliers : 4.27 % Allowed : 17.62 % Favored : 78.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.52 % Twisted General : 0.05 % 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: -1.61 (0.08), residues: 9511 helix: -0.14 (0.08), residues: 3612 sheet: -1.23 (0.13), residues: 1333 loop : -1.77 (0.09), residues: 4566 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP m 682 HIS 0.020 0.001 HIS C 115 PHE 0.034 0.002 PHE z 22 TYR 0.038 0.002 TYR U 36 ARG 0.009 0.001 ARG d 74 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2199 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 359 poor density : 1840 time to evaluate : 7.924 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: L 21 ARG cc_start: 0.8778 (OUTLIER) cc_final: 0.8495 (mtm-85) REVERT: L 45 LYS cc_start: 0.8540 (tmmt) cc_final: 0.7935 (tttp) REVERT: L 64 LYS cc_start: 0.7818 (tttt) cc_final: 0.7287 (tttm) REVERT: L 67 ARG cc_start: 0.7797 (OUTLIER) cc_final: 0.6866 (ptt-90) REVERT: N 15 GLN cc_start: 0.7396 (mt0) cc_final: 0.7047 (mt0) REVERT: N 34 ASN cc_start: 0.8576 (OUTLIER) cc_final: 0.8313 (m-40) REVERT: N 192 LYS cc_start: 0.8139 (tttp) cc_final: 0.7938 (ttmt) REVERT: Q 120 GLU cc_start: 0.6245 (tp30) cc_final: 0.5993 (tp30) REVERT: R 28 GLU cc_start: 0.7371 (mt-10) cc_final: 0.6766 (tt0) REVERT: R 133 LYS cc_start: 0.8000 (mttt) cc_final: 0.7527 (ptmm) REVERT: S 14 LEU cc_start: 0.7459 (tp) cc_final: 0.6909 (tp) REVERT: S 66 GLU cc_start: 0.8047 (tp30) cc_final: 0.7814 (tp30) REVERT: S 104 GLU cc_start: 0.7987 (tp30) cc_final: 0.7614 (tp30) REVERT: S 134 ASP cc_start: 0.7555 (m-30) cc_final: 0.7239 (t0) REVERT: S 136 LYS cc_start: 0.7936 (mttt) cc_final: 0.7544 (mmtp) REVERT: T 104 GLU cc_start: 0.5010 (pp20) cc_final: 0.4186 (tt0) REVERT: U 85 LYS cc_start: 0.5367 (OUTLIER) cc_final: 0.3770 (tptt) REVERT: Z 14 VAL cc_start: 0.8882 (p) cc_final: 0.8443 (m) REVERT: Z 48 ARG cc_start: 0.7620 (ttm170) cc_final: 0.7041 (mtm180) REVERT: c 13 LYS cc_start: 0.6601 (mttt) cc_final: 0.6304 (mmtt) REVERT: d 38 LYS cc_start: 0.8621 (tmtt) cc_final: 0.8277 (mtmm) REVERT: d 76 SER cc_start: 0.7665 (OUTLIER) cc_final: 0.7380 (p) REVERT: d 78 LYS cc_start: 0.7567 (mtpp) cc_final: 0.7103 (mtpp) REVERT: d 90 PHE cc_start: 0.8021 (p90) cc_final: 0.7223 (p90) REVERT: e 24 ARG cc_start: 0.7991 (tpp80) cc_final: 0.7756 (ttt90) REVERT: e 40 SER cc_start: 0.9025 (t) cc_final: 0.8416 (p) REVERT: e 47 ARG cc_start: 0.7755 (OUTLIER) cc_final: 0.7484 (ttp-170) REVERT: e 52 GLN cc_start: 0.8693 (mt0) cc_final: 0.8469 (mt0) REVERT: e 82 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8378 (tt) REVERT: f 3 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.6730 (mp0) REVERT: f 12 LYS cc_start: 0.8714 (mttt) cc_final: 0.8488 (mttm) REVERT: f 48 ARG cc_start: 0.8522 (mmm-85) cc_final: 0.8207 (mmt90) REVERT: f 49 ILE cc_start: 0.9394 (OUTLIER) cc_final: 0.9122 (mt) REVERT: f 58 GLU cc_start: 0.7026 (tt0) cc_final: 0.6642 (mp0) REVERT: f 92 LYS cc_start: 0.8869 (tttt) cc_final: 0.8657 (tttt) REVERT: f 107 ILE cc_start: 0.7774 (pt) cc_final: 0.7501 (mm) REVERT: g 5 VAL cc_start: 0.7936 (p) cc_final: 0.7717 (p) REVERT: i 43 LEU cc_start: 0.8705 (tm) cc_final: 0.8312 (tt) REVERT: i 84 LYS cc_start: 0.8503 (mttp) cc_final: 0.8171 (mtpt) REVERT: i 92 ASN cc_start: 0.7697 (m-40) cc_final: 0.7409 (t0) REVERT: j 65 ARG cc_start: 0.8308 (mtm-85) cc_final: 0.7427 (mtp180) REVERT: k 63 LYS cc_start: 0.8166 (mttt) cc_final: 0.7901 (mmmt) REVERT: O 124 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8811 (mt) REVERT: V 10 LYS cc_start: 0.6839 (tttt) cc_final: 0.6470 (tptt) REVERT: V 32 ARG cc_start: 0.6095 (tpt170) cc_final: 0.5499 (mtt-85) REVERT: V 40 LYS cc_start: 0.7445 (ttmm) cc_final: 0.7203 (mtpp) REVERT: V 114 ILE cc_start: 0.7883 (tt) cc_final: 0.7592 (mt) REVERT: V 132 ASN cc_start: 0.7221 (m110) cc_final: 0.7011 (m-40) REVERT: P 89 LYS cc_start: 0.8088 (mttt) cc_final: 0.7866 (mtpt) REVERT: P 96 GLN cc_start: 0.7579 (tm-30) cc_final: 0.7246 (tt0) REVERT: P 181 ARG cc_start: 0.6594 (OUTLIER) cc_final: 0.6248 (ttp-110) REVERT: X 22 LYS cc_start: 0.7433 (mtpt) cc_final: 0.6572 (mttp) REVERT: X 63 ILE cc_start: 0.8696 (tt) cc_final: 0.8381 (mm) REVERT: X 88 MET cc_start: 0.7828 (mmm) cc_final: 0.7349 (mmm) REVERT: Y 76 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8819 (tp) REVERT: Y 116 LYS cc_start: 0.7993 (mttp) cc_final: 0.7777 (mtpt) REVERT: F 104 GLN cc_start: 0.8282 (mt0) cc_final: 0.7774 (mm-40) REVERT: B 19 ARG cc_start: 0.7050 (ttp-110) cc_final: 0.6841 (mmt90) REVERT: B 218 ILE cc_start: 0.8119 (OUTLIER) cc_final: 0.7767 (pp) REVERT: B 227 GLU cc_start: 0.6843 (mm-30) cc_final: 0.6613 (mm-30) REVERT: B 291 GLU cc_start: 0.7736 (mp0) cc_final: 0.7352 (mp0) REVERT: B 349 LYS cc_start: 0.8148 (OUTLIER) cc_final: 0.7682 (mttp) REVERT: B 369 ARG cc_start: 0.5893 (mtp180) cc_final: 0.5545 (mtp180) REVERT: C 147 GLU cc_start: 0.6789 (pt0) cc_final: 0.6302 (pp20) REVERT: C 321 LYS cc_start: 0.8196 (mttt) cc_final: 0.7752 (ttmt) REVERT: H 1 MET cc_start: 0.7075 (tmm) cc_final: 0.6704 (tmm) REVERT: H 54 LYS cc_start: 0.8434 (mttm) cc_final: 0.8003 (ptmm) REVERT: H 68 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8383 (tp) REVERT: H 118 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.8307 (tt) REVERT: H 161 LEU cc_start: 0.8751 (OUTLIER) cc_final: 0.8234 (tt) REVERT: A 111 LYS cc_start: 0.7257 (tttp) cc_final: 0.6844 (tptp) REVERT: A 122 GLU cc_start: 0.7510 (mt-10) cc_final: 0.7223 (mt-10) REVERT: A 174 ASP cc_start: 0.8387 (t70) cc_final: 0.8127 (t0) REVERT: A 214 GLU cc_start: 0.7115 (pp20) cc_final: 0.6739 (tt0) REVERT: K 42 ASN cc_start: 0.8239 (m-40) cc_final: 0.7811 (t0) REVERT: K 70 ASP cc_start: 0.6900 (p0) cc_final: 0.5760 (t0) REVERT: K 110 TRP cc_start: 0.7527 (t-100) cc_final: 0.7222 (t-100) REVERT: K 130 SER cc_start: 0.7430 (p) cc_final: 0.7156 (t) REVERT: K 131 ASP cc_start: 0.8201 (m-30) cc_final: 0.7857 (m-30) REVERT: K 215 LYS cc_start: 0.7301 (tptt) cc_final: 0.6898 (mttt) REVERT: K 254 LEU cc_start: 0.4886 (OUTLIER) cc_final: 0.4599 (mt) REVERT: m 152 GLU cc_start: 0.7944 (tp30) cc_final: 0.7515 (pm20) REVERT: m 173 TYR cc_start: 0.6710 (m-80) cc_final: 0.6228 (m-80) REVERT: m 183 PRO cc_start: 0.7694 (Cg_endo) cc_final: 0.7306 (Cg_exo) REVERT: m 234 ASP cc_start: 0.6933 (t0) cc_final: 0.6558 (t70) REVERT: m 254 MET cc_start: 0.4977 (ttt) cc_final: 0.4080 (mtm) REVERT: m 263 LYS cc_start: 0.7337 (OUTLIER) cc_final: 0.7017 (mmmm) REVERT: m 267 VAL cc_start: 0.8227 (t) cc_final: 0.7895 (m) REVERT: m 292 LYS cc_start: 0.7917 (tmtt) cc_final: 0.7092 (mtmt) REVERT: m 295 LYS cc_start: 0.8112 (mttt) cc_final: 0.7843 (mtpt) REVERT: m 299 GLU cc_start: 0.7762 (mt-10) cc_final: 0.7475 (mt-10) REVERT: m 301 GLU cc_start: 0.6643 (mt-10) cc_final: 0.6371 (mp0) REVERT: m 393 ASP cc_start: 0.7494 (m-30) cc_final: 0.7041 (m-30) REVERT: m 431 THR cc_start: 0.8048 (m) cc_final: 0.7702 (p) REVERT: m 669 GLN cc_start: 0.7070 (mp10) cc_final: 0.6693 (mp10) REVERT: m 777 ASN cc_start: 0.8169 (m-40) cc_final: 0.7850 (p0) REVERT: m 804 LEU cc_start: 0.6865 (OUTLIER) cc_final: 0.6465 (tm) REVERT: D 431 LYS cc_start: 0.8114 (mttp) cc_final: 0.7857 (mtmt) REVERT: D 434 LYS cc_start: 0.7995 (mtpt) cc_final: 0.7593 (mmtm) REVERT: D 472 LYS cc_start: 0.6615 (pttp) cc_final: 0.5481 (pttp) REVERT: W 22 ASN cc_start: 0.6569 (OUTLIER) cc_final: 0.5890 (m-40) REVERT: W 25 ARG cc_start: 0.7694 (ttp80) cc_final: 0.7405 (tmm-80) REVERT: W 39 TYR cc_start: 0.7115 (m-10) cc_final: 0.6912 (m-10) REVERT: W 44 HIS cc_start: 0.6577 (m170) cc_final: 0.6331 (m-70) REVERT: W 81 ARG cc_start: 0.8490 (mtt180) cc_final: 0.8283 (mtt180) REVERT: W 82 GLU cc_start: 0.7077 (mp0) cc_final: 0.6789 (mp0) REVERT: W 196 ASP cc_start: 0.8305 (t70) cc_final: 0.7114 (m-30) REVERT: W 199 GLN cc_start: 0.7340 (mt0) cc_final: 0.6912 (mt0) REVERT: W 220 TYR cc_start: 0.5034 (t80) cc_final: 0.4361 (t80) REVERT: l 2 ARG cc_start: 0.6119 (ptt90) cc_final: 0.4805 (mpp-170) REVERT: l 78 LYS cc_start: 0.7153 (pttt) cc_final: 0.6783 (ptmt) REVERT: l 96 LYS cc_start: 0.7360 (ptpt) cc_final: 0.7040 (ptpt) REVERT: l 115 LYS cc_start: 0.5662 (tptm) cc_final: 0.4932 (tmtt) REVERT: l 136 MET cc_start: 0.3537 (mmm) cc_final: 0.3131 (mmm) REVERT: l 148 LYS cc_start: 0.7651 (mtmm) cc_final: 0.7165 (pttm) REVERT: l 154 ARG cc_start: 0.5924 (ttt180) cc_final: 0.5392 (tpt170) REVERT: b 39 ILE cc_start: 0.7551 (mp) cc_final: 0.7184 (mt) REVERT: b 73 ASP cc_start: 0.7390 (m-30) cc_final: 0.6941 (t0) REVERT: b 107 GLN cc_start: 0.7325 (tp40) cc_final: 0.6883 (tp-100) REVERT: b 111 ASP cc_start: 0.7093 (m-30) cc_final: 0.6766 (m-30) REVERT: b 125 CYS cc_start: 0.8757 (OUTLIER) cc_final: 0.8277 (m) REVERT: b 221 THR cc_start: 0.7729 (OUTLIER) cc_final: 0.7392 (t) REVERT: b 232 MET cc_start: 0.2941 (mtt) cc_final: 0.1641 (mpp) REVERT: b 278 PHE cc_start: 0.7469 (p90) cc_final: 0.6973 (p90) REVERT: b 283 VAL cc_start: 0.5336 (t) cc_final: 0.4955 (t) REVERT: b 310 LYS cc_start: 0.6591 (mtpp) cc_final: 0.6147 (tppt) REVERT: b 318 MET cc_start: 0.6461 (mtt) cc_final: 0.6154 (mtt) REVERT: b 324 LEU cc_start: 0.5390 (OUTLIER) cc_final: 0.5053 (mm) REVERT: b 380 GLU cc_start: 0.6982 (pt0) cc_final: 0.6062 (tm-30) REVERT: b 403 GLU cc_start: 0.6077 (mt-10) cc_final: 0.5768 (pt0) REVERT: b 435 ILE cc_start: 0.5230 (OUTLIER) cc_final: 0.4921 (mt) REVERT: o 143 GLU cc_start: 0.6479 (OUTLIER) cc_final: 0.5458 (tp30) REVERT: o 155 TYR cc_start: 0.8106 (t80) cc_final: 0.7805 (t80) REVERT: o 179 TYR cc_start: 0.8312 (m-80) cc_final: 0.7899 (m-10) REVERT: o 180 LYS cc_start: 0.8254 (mtmt) cc_final: 0.7945 (mtpt) REVERT: o 182 ARG cc_start: 0.6618 (ttp80) cc_final: 0.5697 (mmt180) REVERT: o 201 LYS cc_start: 0.8578 (mmmm) cc_final: 0.7840 (mmtp) REVERT: n 7 ASN cc_start: 0.7892 (OUTLIER) cc_final: 0.7452 (t0) REVERT: n 26 GLN cc_start: 0.8683 (mt0) cc_final: 0.8295 (mt0) REVERT: n 92 ARG cc_start: 0.7584 (OUTLIER) cc_final: 0.6894 (ttp-170) REVERT: n 204 LYS cc_start: 0.8095 (mttt) cc_final: 0.7857 (mttt) REVERT: n 252 LYS cc_start: 0.7715 (mttt) cc_final: 0.7315 (tptt) REVERT: n 254 LYS cc_start: 0.8235 (mttt) cc_final: 0.7443 (pptt) REVERT: n 255 ILE cc_start: 0.7047 (tt) cc_final: 0.6086 (tt) REVERT: n 393 MET cc_start: 0.7128 (mmt) cc_final: 0.6563 (ttt) REVERT: n 413 ASP cc_start: 0.6639 (OUTLIER) cc_final: 0.5231 (p0) REVERT: n 553 LYS cc_start: 0.8398 (mttm) cc_final: 0.8107 (mptt) REVERT: n 556 MET cc_start: 0.6633 (mmm) cc_final: 0.6083 (mmp) REVERT: n 582 GLU cc_start: 0.7501 (mm-30) cc_final: 0.7290 (mp0) REVERT: r 28 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7666 (mt-10) REVERT: r 31 GLU cc_start: 0.7950 (mm-30) cc_final: 0.7292 (mm-30) REVERT: r 57 GLU cc_start: 0.8443 (mt-10) cc_final: 0.8097 (tm-30) REVERT: s 32 LYS cc_start: 0.7103 (mtpp) cc_final: 0.6303 (mttm) REVERT: s 35 LYS cc_start: 0.6952 (mttt) cc_final: 0.6230 (mtmt) REVERT: t 39 LYS cc_start: 0.8185 (mmmt) cc_final: 0.7813 (ptmt) REVERT: t 157 ASN cc_start: 0.7320 (OUTLIER) cc_final: 0.6819 (p0) REVERT: t 161 LYS cc_start: 0.7374 (mtpt) cc_final: 0.6939 (mmmt) REVERT: t 184 TYR cc_start: 0.7949 (t80) cc_final: 0.7380 (t80) REVERT: t 313 ASP cc_start: 0.7275 (m-30) cc_final: 0.6810 (t0) REVERT: y 8 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.6667 (mm-30) REVERT: y 18 LYS cc_start: 0.6291 (OUTLIER) cc_final: 0.5923 (ttmt) REVERT: y 127 GLU cc_start: 0.7316 (mt-10) cc_final: 0.7065 (tm-30) REVERT: y 188 ARG cc_start: 0.7806 (mtm-85) cc_final: 0.7545 (mtm-85) REVERT: z 30 GLU cc_start: 0.7396 (tt0) cc_final: 0.6803 (pt0) REVERT: p 403 TRP cc_start: 0.4729 (m100) cc_final: 0.4300 (m100) REVERT: p 411 MET cc_start: 0.7803 (mmm) cc_final: 0.7374 (mmp) REVERT: q 281 ARG cc_start: 0.3299 (mtt180) cc_final: 0.2676 (ptt180) REVERT: q 319 THR cc_start: 0.7128 (m) cc_final: 0.6772 (p) REVERT: q 368 LYS cc_start: 0.6000 (mmmt) cc_final: 0.5730 (mmmt) REVERT: q 383 THR cc_start: 0.7518 (p) cc_final: 0.6710 (p) REVERT: q 430 ILE cc_start: 0.4992 (OUTLIER) cc_final: 0.4518 (mm) REVERT: q 490 ASP cc_start: 0.6272 (m-30) cc_final: 0.5972 (p0) REVERT: q 500 LYS cc_start: 0.7312 (mtpm) cc_final: 0.6827 (mtmm) REVERT: q 529 ARG cc_start: 0.5929 (mtt180) cc_final: 0.5290 (mmp80) REVERT: q 548 LYS cc_start: 0.5364 (ttpp) cc_final: 0.4559 (tmtt) REVERT: u 5 GLN cc_start: 0.7877 (mm-40) cc_final: 0.7561 (mm-40) REVERT: u 107 PHE cc_start: 0.8120 (t80) cc_final: 0.7723 (t80) REVERT: v 6 LYS cc_start: 0.8608 (mttt) cc_final: 0.8030 (mtpp) REVERT: v 21 ASN cc_start: 0.7978 (p0) cc_final: 0.7665 (p0) REVERT: v 24 LYS cc_start: 0.8497 (mttt) cc_final: 0.8176 (mtmt) REVERT: v 182 GLU cc_start: 0.7493 (mt-10) cc_final: 0.6855 (mm-30) REVERT: w 176 LEU cc_start: 0.8500 (OUTLIER) cc_final: 0.8288 (tt) REVERT: w 271 MET cc_start: 0.7729 (tpp) cc_final: 0.7480 (ttm) REVERT: w 275 MET cc_start: 0.6294 (tpp) cc_final: 0.5913 (tpp) REVERT: w 291 LYS cc_start: 0.6554 (ptpp) cc_final: 0.6007 (tmtt) REVERT: w 317 MET cc_start: 0.6458 (ttp) cc_final: 0.6057 (tmm) REVERT: w 647 LYS cc_start: 0.8266 (mttt) cc_final: 0.7674 (mmmt) REVERT: w 649 GLU cc_start: 0.8329 (tp30) cc_final: 0.7679 (tp30) REVERT: w 746 ARG cc_start: 0.7930 (mtt90) cc_final: 0.7369 (mtm180) REVERT: I 138 LYS cc_start: 0.6025 (mttt) cc_final: 0.5677 (tptt) REVERT: I 143 ASP cc_start: 0.6878 (m-30) cc_final: 0.6540 (t0) REVERT: I 224 TYR cc_start: 0.7260 (t80) cc_final: 0.6943 (t80) REVERT: I 271 ASP cc_start: 0.7124 (OUTLIER) cc_final: 0.6832 (p0) REVERT: I 299 GLU cc_start: 0.7852 (mt-10) cc_final: 0.7632 (mt-10) REVERT: I 335 ASN cc_start: 0.6678 (m-40) cc_final: 0.6394 (m-40) REVERT: I 423 LYS cc_start: 0.7648 (mtpp) cc_final: 0.7370 (tmmt) REVERT: I 489 MET cc_start: 0.6094 (tmt) cc_final: 0.5694 (tmt) REVERT: I 528 LEU cc_start: 0.6729 (OUTLIER) cc_final: 0.6151 (mt) REVERT: I 563 GLU cc_start: 0.5658 (pm20) cc_final: 0.5159 (pt0) REVERT: J 234 LYS cc_start: 0.6922 (ttmt) cc_final: 0.6612 (tptp) REVERT: J 248 LYS cc_start: 0.7032 (pttt) cc_final: 0.6809 (mmtp) REVERT: J 259 ASP cc_start: 0.7477 (m-30) cc_final: 0.7181 (m-30) REVERT: J 269 LYS cc_start: 0.7901 (mttp) cc_final: 0.7402 (tmtt) REVERT: J 291 LYS cc_start: 0.6027 (OUTLIER) cc_final: 0.5772 (ptmm) REVERT: J 295 GLU cc_start: 0.7808 (mt-10) cc_final: 0.7387 (mp0) REVERT: E 10 TYR cc_start: 0.8381 (m-80) cc_final: 0.7954 (m-80) REVERT: E 62 THR cc_start: 0.9044 (p) cc_final: 0.8804 (t) REVERT: G 206 GLU cc_start: 0.6604 (pm20) cc_final: 0.6244 (pt0) REVERT: M 42 LYS cc_start: 0.8533 (mmmt) cc_final: 0.8315 (mmtp) REVERT: M 121 MET cc_start: 0.7073 (ttm) cc_final: 0.6802 (ttp) outliers start: 359 outliers final: 194 residues processed: 2045 average time/residue: 1.1637 time to fit residues: 4114.6711 Evaluate side-chains 1878 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 1646 time to evaluate : 7.773 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 21 ARG Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain N residue 34 ASN Chi-restraints excluded: chain N residue 121 VAL Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 94 PHE Chi-restraints excluded: chain Q residue 123 THR Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 123 LEU Chi-restraints excluded: chain R residue 138 LEU Chi-restraints excluded: chain S residue 89 ASN Chi-restraints excluded: chain S residue 123 ILE Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 130 ARG Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 23 THR Chi-restraints excluded: chain U residue 37 LEU Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain U residue 84 LEU Chi-restraints excluded: chain U residue 85 LYS Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 23 ASP Chi-restraints excluded: chain e residue 47 ARG Chi-restraints excluded: chain e residue 75 LEU Chi-restraints excluded: chain e residue 82 LEU Chi-restraints excluded: chain f residue 3 GLU Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain k residue 45 VAL Chi-restraints excluded: chain O residue 49 ARG Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 145 VAL Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 188 SER Chi-restraints excluded: chain O residue 190 VAL Chi-restraints excluded: chain O residue 193 GLN Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 120 ASN Chi-restraints excluded: chain P residue 181 ARG Chi-restraints excluded: chain X residue 59 SER Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 50 ILE Chi-restraints excluded: chain Y residue 76 LEU Chi-restraints excluded: chain Y residue 119 ILE Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 109 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 164 THR Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 349 LYS Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 206 LEU Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 161 LEU Chi-restraints excluded: chain H residue 171 ASP Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 84 ASN Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 106 ASN Chi-restraints excluded: chain A residue 110 ILE Chi-restraints excluded: chain A residue 148 HIS Chi-restraints excluded: chain A residue 160 PHE Chi-restraints excluded: chain A residue 165 ASN Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 231 MET Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain m residue 156 THR Chi-restraints excluded: chain m residue 159 ASN Chi-restraints excluded: chain m residue 160 ILE Chi-restraints excluded: chain m residue 195 SER Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 263 LYS Chi-restraints excluded: chain m residue 329 LEU Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 487 HIS Chi-restraints excluded: chain m residue 624 HIS Chi-restraints excluded: chain m residue 653 GLN Chi-restraints excluded: chain m residue 696 ILE Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 764 ILE Chi-restraints excluded: chain m residue 804 LEU Chi-restraints excluded: chain m residue 807 THR Chi-restraints excluded: chain D residue 345 CYS Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 433 ILE Chi-restraints excluded: chain D residue 436 ASN Chi-restraints excluded: chain D residue 448 ARG Chi-restraints excluded: chain W residue 22 ASN Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 75 LYS Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain l residue 20 ILE Chi-restraints excluded: chain l residue 33 LEU Chi-restraints excluded: chain l residue 105 MET Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 70 ASN Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 94 SER Chi-restraints excluded: chain b residue 125 CYS Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 254 MET Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 435 ILE Chi-restraints excluded: chain o residue 143 GLU Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain n residue 7 ASN Chi-restraints excluded: chain n residue 92 ARG Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 413 ASP Chi-restraints excluded: chain n residue 419 ASN Chi-restraints excluded: chain n residue 441 LEU Chi-restraints excluded: chain r residue 28 GLU Chi-restraints excluded: chain r residue 193 VAL Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 75 ILE Chi-restraints excluded: chain t residue 90 THR Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 136 ASP Chi-restraints excluded: chain t residue 151 LEU Chi-restraints excluded: chain t residue 157 ASN Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 18 LYS Chi-restraints excluded: chain y residue 50 HIS Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 94 ILE Chi-restraints excluded: chain p residue 111 VAL Chi-restraints excluded: chain p residue 118 ILE Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 372 ILE Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 323 LEU Chi-restraints excluded: chain q residue 333 SER Chi-restraints excluded: chain q residue 370 THR Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 430 ILE Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 514 THR Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain u residue 89 THR Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain w residue 34 ILE Chi-restraints excluded: chain w residue 36 ILE Chi-restraints excluded: chain w residue 51 ILE Chi-restraints excluded: chain w residue 104 LEU Chi-restraints excluded: chain w residue 176 LEU Chi-restraints excluded: chain w residue 671 LEU Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 725 ILE Chi-restraints excluded: chain w residue 729 ASN Chi-restraints excluded: chain w residue 793 VAL Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 271 ASP Chi-restraints excluded: chain I residue 310 ILE Chi-restraints excluded: chain I residue 333 VAL Chi-restraints excluded: chain I residue 336 MET Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 482 LEU Chi-restraints excluded: chain I residue 524 LEU Chi-restraints excluded: chain I residue 528 LEU Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain J residue 205 LEU Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain E residue 64 LEU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 128 LYS Chi-restraints excluded: chain G residue 166 LEU Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 69 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 1090 optimal weight: 10.0000 chunk 829 optimal weight: 10.0000 chunk 572 optimal weight: 10.0000 chunk 122 optimal weight: 10.0000 chunk 526 optimal weight: 0.7980 chunk 741 optimal weight: 7.9990 chunk 1107 optimal weight: 0.7980 chunk 1172 optimal weight: 7.9990 chunk 578 optimal weight: 10.0000 chunk 1049 optimal weight: 20.0000 chunk 315 optimal weight: 5.9990 overall best weight: 4.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 123 GLN Q 73 GLN R 3 ASN S 62 ASN S 74 ASN Z 57 HIS d 43 HIS e 98 HIS e 104 ASN g 11 ASN ** O 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 90 HIS ** O 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 120 ASN P 97 ASN h 61 GLN h 108 GLN F 25 GLN ** F 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 293 ASN H 139 ASN ** A 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 50 GLN ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 143 GLN ** m 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 406 ASN m 613 GLN m 624 HIS m 625 GLN ** m 659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 670 GLN D 320 HIS D 330 ASN W 159 HIS l 40 GLN b 238 GLN b 333 ASN b 406 ASN n 7 ASN n 73 HIS n 108 ASN ** n 409 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 4 ASN t 157 ASN t 242 HIS t 291 GLN p 370 GLN q 330 GLN q 454 GLN q 498 ASN v 10 ASN v 29 ASN v 39 ASN w 42 HIS w 255 HIS w 644 ASN w 729 ASN ** w 837 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 392 GLN ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 209 GLN J 308 GLN E 57 HIS ** G 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 41 GLN M 105 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8001 moved from start: 0.4387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.110 143081 Z= 0.358 Angle : 0.747 16.214 206125 Z= 0.379 Chirality : 0.045 0.336 25289 Planarity : 0.006 0.079 16131 Dihedral : 23.163 179.806 52179 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 12.74 Ramachandran Plot: Outliers : 0.13 % Allowed : 6.79 % Favored : 93.08 % Rotamer: Outliers : 5.72 % Allowed : 17.92 % Favored : 76.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.52 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.62 (0.08), residues: 9511 helix: -0.14 (0.08), residues: 3602 sheet: -1.37 (0.13), residues: 1396 loop : -1.72 (0.09), residues: 4513 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP m 682 HIS 0.026 0.002 HIS A 148 PHE 0.038 0.003 PHE R 132 TYR 0.032 0.002 TYR U 36 ARG 0.013 0.001 ARG b 114 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2254 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 1773 time to evaluate : 7.922 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: L 45 LYS cc_start: 0.8684 (tmmt) cc_final: 0.8054 (tptp) REVERT: N 143 ARG cc_start: 0.8638 (mtp85) cc_final: 0.8427 (mtt180) REVERT: N 192 LYS cc_start: 0.8113 (tttp) cc_final: 0.7892 (ttmt) REVERT: R 39 ASN cc_start: 0.7619 (t0) cc_final: 0.7390 (t0) REVERT: R 46 LYS cc_start: 0.7010 (pttp) cc_final: 0.6795 (ptpt) REVERT: R 106 LEU cc_start: 0.7693 (mt) cc_final: 0.7094 (mt) REVERT: R 120 TYR cc_start: 0.5823 (t80) cc_final: 0.5524 (t80) REVERT: R 124 TYR cc_start: 0.6434 (t80) cc_final: 0.5708 (t80) REVERT: R 133 LYS cc_start: 0.8217 (mttt) cc_final: 0.7782 (tptm) REVERT: S 13 ARG cc_start: 0.6811 (OUTLIER) cc_final: 0.6527 (ptp90) REVERT: S 39 SER cc_start: 0.8776 (t) cc_final: 0.8565 (p) REVERT: S 104 GLU cc_start: 0.8099 (tp30) cc_final: 0.7718 (tp30) REVERT: S 136 LYS cc_start: 0.8082 (mttt) cc_final: 0.7657 (mmtp) REVERT: S 142 GLN cc_start: 0.9082 (tt0) cc_final: 0.8862 (tt0) REVERT: T 104 GLU cc_start: 0.5057 (pp20) cc_final: 0.4059 (tt0) REVERT: U 40 HIS cc_start: 0.4921 (m170) cc_final: 0.4407 (m170) REVERT: U 85 LYS cc_start: 0.5720 (OUTLIER) cc_final: 0.4263 (tptt) REVERT: Z 65 ARG cc_start: 0.8162 (mmm-85) cc_final: 0.7688 (mtp85) REVERT: Z 77 TYR cc_start: 0.8638 (m-80) cc_final: 0.7740 (m-80) REVERT: c 13 LYS cc_start: 0.6563 (mttt) cc_final: 0.6253 (mmtt) REVERT: c 61 MET cc_start: 0.8496 (tmm) cc_final: 0.8180 (ppp) REVERT: d 38 LYS cc_start: 0.8794 (tmtt) cc_final: 0.8371 (mtmm) REVERT: d 76 SER cc_start: 0.8301 (OUTLIER) cc_final: 0.8071 (p) REVERT: d 90 PHE cc_start: 0.8186 (p90) cc_final: 0.7386 (p90) REVERT: d 107 VAL cc_start: 0.8422 (t) cc_final: 0.8118 (m) REVERT: e 24 ARG cc_start: 0.8098 (tpp80) cc_final: 0.7871 (ttt90) REVERT: e 40 SER cc_start: 0.8964 (t) cc_final: 0.8401 (p) REVERT: e 47 ARG cc_start: 0.8164 (OUTLIER) cc_final: 0.7739 (ttp-170) REVERT: e 80 LYS cc_start: 0.8725 (ttmt) cc_final: 0.8171 (tppt) REVERT: e 82 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8820 (tt) REVERT: f 48 ARG cc_start: 0.8569 (mmm-85) cc_final: 0.8031 (mmt90) REVERT: f 58 GLU cc_start: 0.7414 (tt0) cc_final: 0.7017 (mp0) REVERT: g 91 ARG cc_start: 0.7962 (ttm110) cc_final: 0.7562 (mtp85) REVERT: g 110 GLU cc_start: 0.8641 (pt0) cc_final: 0.8332 (pp20) REVERT: i 43 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8278 (tt) REVERT: i 84 LYS cc_start: 0.8613 (OUTLIER) cc_final: 0.8239 (mtpt) REVERT: i 92 ASN cc_start: 0.7958 (m-40) cc_final: 0.7528 (t0) REVERT: k 3 ARG cc_start: 0.8087 (ttm170) cc_final: 0.7793 (ttm170) REVERT: k 10 GLN cc_start: 0.7275 (tp40) cc_final: 0.7044 (tp40) REVERT: k 29 LYS cc_start: 0.7732 (mmtt) cc_final: 0.7347 (mmmt) REVERT: k 54 LEU cc_start: 0.8671 (tp) cc_final: 0.8382 (tp) REVERT: O 59 ARG cc_start: 0.8278 (ptm160) cc_final: 0.8076 (ptm160) REVERT: O 156 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8750 (mt) REVERT: V 10 LYS cc_start: 0.7311 (tttt) cc_final: 0.6866 (tptt) REVERT: V 11 PHE cc_start: 0.8159 (p90) cc_final: 0.7855 (p90) REVERT: V 32 ARG cc_start: 0.6443 (tpt170) cc_final: 0.5761 (mmm160) REVERT: V 44 SER cc_start: 0.8112 (m) cc_final: 0.7892 (p) REVERT: a 89 GLN cc_start: 0.7266 (pp30) cc_final: 0.6934 (pp30) REVERT: P 31 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8467 (mm-30) REVERT: P 96 GLN cc_start: 0.7980 (tm-30) cc_final: 0.7479 (tt0) REVERT: X 63 ILE cc_start: 0.9067 (OUTLIER) cc_final: 0.8832 (mm) REVERT: X 73 MET cc_start: 0.8182 (mmm) cc_final: 0.7866 (mpp) REVERT: X 106 ASP cc_start: 0.8221 (m-30) cc_final: 0.7965 (m-30) REVERT: Y 11 ASP cc_start: 0.8561 (t0) cc_final: 0.8330 (t70) REVERT: F 45 LEU cc_start: 0.8366 (tt) cc_final: 0.8126 (tp) REVERT: F 93 ASN cc_start: 0.8366 (OUTLIER) cc_final: 0.7981 (m110) REVERT: F 104 GLN cc_start: 0.8273 (mt0) cc_final: 0.7880 (mm-40) REVERT: F 141 TYR cc_start: 0.8886 (t80) cc_final: 0.8578 (t80) REVERT: F 221 LYS cc_start: 0.8458 (mttt) cc_final: 0.8201 (mtmt) REVERT: B 19 ARG cc_start: 0.7340 (ttp-110) cc_final: 0.7029 (mtt-85) REVERT: B 121 ASN cc_start: 0.8072 (m110) cc_final: 0.7868 (m-40) REVERT: B 218 ILE cc_start: 0.8580 (OUTLIER) cc_final: 0.8215 (pp) REVERT: B 291 GLU cc_start: 0.7999 (mp0) cc_final: 0.7662 (mp0) REVERT: B 297 SER cc_start: 0.8030 (t) cc_final: 0.7642 (p) REVERT: C 14 GLU cc_start: 0.7417 (mt-10) cc_final: 0.6855 (mm-30) REVERT: C 18 ASN cc_start: 0.7593 (t0) cc_final: 0.6978 (p0) REVERT: C 194 TYR cc_start: 0.8836 (OUTLIER) cc_final: 0.8455 (p90) REVERT: C 222 VAL cc_start: 0.8690 (OUTLIER) cc_final: 0.8435 (m) REVERT: H 1 MET cc_start: 0.7244 (tmm) cc_final: 0.6981 (tmm) REVERT: H 118 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8831 (tt) REVERT: H 142 ASP cc_start: 0.7728 (m-30) cc_final: 0.7497 (m-30) REVERT: A 130 LEU cc_start: 0.8556 (mm) cc_final: 0.8183 (mt) REVERT: A 167 ARG cc_start: 0.7250 (mtt180) cc_final: 0.7010 (mtt180) REVERT: A 174 ASP cc_start: 0.8655 (t70) cc_final: 0.8431 (t0) REVERT: A 214 GLU cc_start: 0.7566 (pp20) cc_final: 0.7332 (pp20) REVERT: K 42 ASN cc_start: 0.8079 (m-40) cc_final: 0.7691 (t0) REVERT: K 44 LEU cc_start: 0.7934 (mp) cc_final: 0.7724 (mp) REVERT: K 46 LYS cc_start: 0.7609 (ttpt) cc_final: 0.6927 (mmmt) REVERT: K 70 ASP cc_start: 0.6987 (p0) cc_final: 0.5931 (t0) REVERT: K 80 LEU cc_start: 0.4788 (OUTLIER) cc_final: 0.4579 (pp) REVERT: K 130 SER cc_start: 0.7575 (p) cc_final: 0.7358 (t) REVERT: K 215 LYS cc_start: 0.7263 (tptt) cc_final: 0.6866 (mttt) REVERT: K 254 LEU cc_start: 0.4824 (OUTLIER) cc_final: 0.4363 (mt) REVERT: K 265 LEU cc_start: 0.7841 (tp) cc_final: 0.7550 (tt) REVERT: m 173 TYR cc_start: 0.7342 (m-80) cc_final: 0.6671 (m-80) REVERT: m 231 GLU cc_start: 0.8400 (mt-10) cc_final: 0.8045 (pt0) REVERT: m 234 ASP cc_start: 0.7166 (t0) cc_final: 0.6808 (t70) REVERT: m 235 ASP cc_start: 0.5710 (t0) cc_final: 0.5338 (t0) REVERT: m 254 MET cc_start: 0.6112 (ttt) cc_final: 0.4606 (mtm) REVERT: m 267 VAL cc_start: 0.8145 (t) cc_final: 0.7744 (m) REVERT: m 295 LYS cc_start: 0.8260 (mttt) cc_final: 0.7732 (mmmt) REVERT: m 299 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7394 (mt-10) REVERT: m 301 GLU cc_start: 0.6641 (mt-10) cc_final: 0.6322 (mp0) REVERT: m 389 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7810 (mm-30) REVERT: m 393 ASP cc_start: 0.7660 (m-30) cc_final: 0.7433 (m-30) REVERT: m 464 TRP cc_start: 0.6453 (m100) cc_final: 0.6253 (m100) REVERT: m 474 ARG cc_start: 0.7750 (ttp-170) cc_final: 0.7458 (ttm-80) REVERT: m 670 GLN cc_start: 0.8074 (tp-100) cc_final: 0.7829 (tp40) REVERT: m 777 ASN cc_start: 0.8402 (m-40) cc_final: 0.8105 (p0) REVERT: m 804 LEU cc_start: 0.7208 (OUTLIER) cc_final: 0.6889 (tp) REVERT: D 313 ASP cc_start: 0.6686 (OUTLIER) cc_final: 0.6402 (t0) REVERT: D 431 LYS cc_start: 0.8256 (mttp) cc_final: 0.7998 (mtmt) REVERT: D 434 LYS cc_start: 0.8047 (mtpt) cc_final: 0.7727 (mmtm) REVERT: D 467 LYS cc_start: 0.7526 (pttt) cc_final: 0.7040 (mptt) REVERT: W 25 ARG cc_start: 0.7770 (ttp80) cc_final: 0.7499 (ttt-90) REVERT: W 41 TRP cc_start: 0.6215 (m100) cc_final: 0.5661 (m100) REVERT: W 82 GLU cc_start: 0.7127 (mp0) cc_final: 0.6888 (mp0) REVERT: W 196 ASP cc_start: 0.8314 (t70) cc_final: 0.7053 (m-30) REVERT: W 199 GLN cc_start: 0.7395 (mt0) cc_final: 0.6849 (mt0) REVERT: W 220 TYR cc_start: 0.4810 (t80) cc_final: 0.4108 (t80) REVERT: l 2 ARG cc_start: 0.6188 (ptt90) cc_final: 0.4962 (mtm180) REVERT: l 26 PHE cc_start: 0.7553 (m-80) cc_final: 0.7054 (m-10) REVERT: l 40 GLN cc_start: 0.5767 (tp-100) cc_final: 0.5377 (tp40) REVERT: l 78 LYS cc_start: 0.7508 (pttt) cc_final: 0.7221 (ptmt) REVERT: l 96 LYS cc_start: 0.7380 (ptpt) cc_final: 0.7095 (ptpt) REVERT: l 100 LYS cc_start: 0.6408 (mtpp) cc_final: 0.5949 (ttpp) REVERT: l 115 LYS cc_start: 0.5941 (tptm) cc_final: 0.4717 (tmtt) REVERT: l 136 MET cc_start: 0.4183 (mmm) cc_final: 0.3202 (tpt) REVERT: l 156 MET cc_start: 0.6900 (tmm) cc_final: 0.6353 (tmm) REVERT: b 39 ILE cc_start: 0.7536 (OUTLIER) cc_final: 0.7207 (mt) REVERT: b 73 ASP cc_start: 0.7548 (m-30) cc_final: 0.7035 (t0) REVERT: b 125 CYS cc_start: 0.8676 (OUTLIER) cc_final: 0.8250 (m) REVERT: b 169 THR cc_start: 0.7109 (p) cc_final: 0.6781 (p) REVERT: b 221 THR cc_start: 0.7562 (OUTLIER) cc_final: 0.7249 (t) REVERT: b 232 MET cc_start: 0.2861 (mtt) cc_final: 0.1330 (mpp) REVERT: b 278 PHE cc_start: 0.7560 (p90) cc_final: 0.6989 (p90) REVERT: b 310 LYS cc_start: 0.6698 (mtpp) cc_final: 0.6143 (tppt) REVERT: b 318 MET cc_start: 0.6491 (mtt) cc_final: 0.5762 (mtt) REVERT: b 324 LEU cc_start: 0.5654 (OUTLIER) cc_final: 0.5404 (mm) REVERT: b 380 GLU cc_start: 0.7266 (pt0) cc_final: 0.6299 (tm-30) REVERT: b 414 VAL cc_start: 0.7965 (t) cc_final: 0.7745 (m) REVERT: b 432 MET cc_start: 0.6855 (tpt) cc_final: 0.6630 (tpt) REVERT: o 116 ASP cc_start: 0.7824 (p0) cc_final: 0.6994 (p0) REVERT: o 138 GLU cc_start: 0.8694 (tt0) cc_final: 0.8410 (tt0) REVERT: o 143 GLU cc_start: 0.6515 (OUTLIER) cc_final: 0.5728 (tp30) REVERT: o 179 TYR cc_start: 0.8422 (m-80) cc_final: 0.7945 (m-10) REVERT: o 180 LYS cc_start: 0.8452 (mtmt) cc_final: 0.7983 (mtpt) REVERT: o 182 ARG cc_start: 0.6657 (ttp80) cc_final: 0.5648 (tpt170) REVERT: o 187 LYS cc_start: 0.1981 (mtpt) cc_final: 0.1652 (tppp) REVERT: n 26 GLN cc_start: 0.8939 (mt0) cc_final: 0.8642 (mt0) REVERT: n 31 ASP cc_start: 0.8255 (m-30) cc_final: 0.7818 (m-30) REVERT: n 82 GLU cc_start: 0.8305 (mt-10) cc_final: 0.8068 (mt-10) REVERT: n 92 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7580 (tmt170) REVERT: n 208 ASN cc_start: 0.6349 (p0) cc_final: 0.6139 (p0) REVERT: n 252 LYS cc_start: 0.7753 (mttt) cc_final: 0.7230 (tptt) REVERT: n 254 LYS cc_start: 0.8386 (mttt) cc_final: 0.7794 (pttp) REVERT: n 255 ILE cc_start: 0.6887 (tt) cc_final: 0.6196 (tt) REVERT: n 413 ASP cc_start: 0.6749 (OUTLIER) cc_final: 0.5127 (p0) REVERT: n 553 LYS cc_start: 0.8591 (mttm) cc_final: 0.8233 (mptt) REVERT: n 556 MET cc_start: 0.6737 (mmm) cc_final: 0.6527 (mmm) REVERT: n 572 TYR cc_start: 0.8420 (t80) cc_final: 0.7999 (t80) REVERT: n 582 GLU cc_start: 0.7158 (mm-30) cc_final: 0.6857 (mp0) REVERT: n 583 ASN cc_start: 0.7991 (m110) cc_final: 0.7351 (t0) REVERT: r 28 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7656 (mt-10) REVERT: r 57 GLU cc_start: 0.8220 (mt-10) cc_final: 0.7900 (tm-30) REVERT: r 181 LYS cc_start: 0.8553 (mtmt) cc_final: 0.8287 (mtpp) REVERT: s 32 LYS cc_start: 0.6984 (mtpp) cc_final: 0.6624 (mttm) REVERT: s 35 LYS cc_start: 0.6988 (mttt) cc_final: 0.6361 (mttt) REVERT: t 157 ASN cc_start: 0.7214 (t0) cc_final: 0.6728 (p0) REVERT: t 161 LYS cc_start: 0.7723 (mtpt) cc_final: 0.7147 (mmmt) REVERT: t 184 TYR cc_start: 0.7836 (t80) cc_final: 0.7355 (t80) REVERT: y 8 GLU cc_start: 0.8330 (OUTLIER) cc_final: 0.6926 (mm-30) REVERT: y 18 LYS cc_start: 0.7023 (OUTLIER) cc_final: 0.6639 (ttmt) REVERT: y 127 GLU cc_start: 0.7499 (mt-10) cc_final: 0.7139 (tm-30) REVERT: y 138 PHE cc_start: 0.7465 (m-80) cc_final: 0.6798 (m-10) REVERT: z 30 GLU cc_start: 0.7610 (tt0) cc_final: 0.6973 (pt0) REVERT: p 403 TRP cc_start: 0.4839 (m100) cc_final: 0.4492 (m100) REVERT: p 411 MET cc_start: 0.7706 (mmm) cc_final: 0.7146 (mmp) REVERT: q 281 ARG cc_start: 0.3483 (mtt180) cc_final: 0.2714 (ptt180) REVERT: q 319 THR cc_start: 0.7544 (m) cc_final: 0.7176 (p) REVERT: q 368 LYS cc_start: 0.5720 (mmmt) cc_final: 0.5365 (mmmt) REVERT: q 452 GLN cc_start: 0.5057 (pt0) cc_final: 0.4838 (pt0) REVERT: q 461 ASP cc_start: 0.6540 (t70) cc_final: 0.6293 (t70) REVERT: q 483 GLU cc_start: 0.5984 (mt-10) cc_final: 0.5454 (tt0) REVERT: q 490 ASP cc_start: 0.6522 (m-30) cc_final: 0.6129 (p0) REVERT: q 500 LYS cc_start: 0.7230 (mtpm) cc_final: 0.6697 (mtmm) REVERT: q 511 GLU cc_start: 0.5693 (mt-10) cc_final: 0.5099 (mt-10) REVERT: q 529 ARG cc_start: 0.6053 (mtt180) cc_final: 0.5608 (tpp-160) REVERT: q 548 LYS cc_start: 0.5541 (ttpp) cc_final: 0.4711 (tmtt) REVERT: u 5 GLN cc_start: 0.8328 (mm-40) cc_final: 0.8069 (mm-40) REVERT: u 107 PHE cc_start: 0.8338 (t80) cc_final: 0.8112 (t80) REVERT: v 6 LYS cc_start: 0.8644 (mttt) cc_final: 0.8025 (mtpp) REVERT: v 21 ASN cc_start: 0.8026 (p0) cc_final: 0.7783 (p0) REVERT: v 24 LYS cc_start: 0.8711 (mttt) cc_final: 0.8384 (mtmt) REVERT: v 29 ASN cc_start: 0.7428 (m110) cc_final: 0.6913 (m-40) REVERT: v 164 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.6994 (pt0) REVERT: w 99 ASP cc_start: 0.6964 (m-30) cc_final: 0.6678 (p0) REVERT: w 152 VAL cc_start: 0.7502 (t) cc_final: 0.7278 (p) REVERT: w 176 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.8044 (tt) REVERT: w 217 GLU cc_start: 0.7259 (mt-10) cc_final: 0.7057 (tm-30) REVERT: w 313 LYS cc_start: 0.7993 (mttt) cc_final: 0.7376 (ttpp) REVERT: w 317 MET cc_start: 0.6884 (ttp) cc_final: 0.6170 (tmm) REVERT: w 649 GLU cc_start: 0.8281 (tp30) cc_final: 0.7612 (tp30) REVERT: w 678 ASP cc_start: 0.7651 (OUTLIER) cc_final: 0.7348 (m-30) REVERT: w 746 ARG cc_start: 0.7894 (mtt90) cc_final: 0.7307 (mtm180) REVERT: I 138 LYS cc_start: 0.6426 (mttt) cc_final: 0.5920 (tptt) REVERT: I 299 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7641 (mt-10) REVERT: I 433 LEU cc_start: 0.7620 (OUTLIER) cc_final: 0.7246 (mt) REVERT: I 528 LEU cc_start: 0.6724 (OUTLIER) cc_final: 0.5817 (mt) REVERT: I 563 GLU cc_start: 0.5900 (pm20) cc_final: 0.5551 (pt0) REVERT: J 212 TRP cc_start: 0.5486 (m100) cc_final: 0.5174 (m100) REVERT: J 219 GLU cc_start: 0.7959 (mm-30) cc_final: 0.7692 (mp0) REVERT: J 234 LYS cc_start: 0.6806 (ttmt) cc_final: 0.6485 (tptp) REVERT: J 249 GLN cc_start: 0.7991 (OUTLIER) cc_final: 0.7175 (tm130) REVERT: J 259 ASP cc_start: 0.7585 (m-30) cc_final: 0.7212 (m-30) REVERT: J 269 LYS cc_start: 0.7895 (mttp) cc_final: 0.7303 (tmtt) REVERT: J 288 ILE cc_start: 0.8441 (mt) cc_final: 0.8234 (pt) REVERT: J 291 LYS cc_start: 0.6277 (OUTLIER) cc_final: 0.5816 (ttmt) REVERT: J 295 GLU cc_start: 0.7713 (mt-10) cc_final: 0.7278 (mp0) REVERT: E 8 LYS cc_start: 0.7606 (tptp) cc_final: 0.7327 (tmtt) REVERT: G 63 LYS cc_start: 0.8647 (tttt) cc_final: 0.7877 (tttp) REVERT: G 228 GLU cc_start: 0.7432 (pp20) cc_final: 0.6973 (pp20) REVERT: M 42 LYS cc_start: 0.8629 (mmmt) cc_final: 0.8404 (mmtp) outliers start: 481 outliers final: 296 residues processed: 2096 average time/residue: 1.1933 time to fit residues: 4318.5870 Evaluate side-chains 1862 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 1531 time to evaluate : 6.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 21 ARG Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain N residue 34 ASN Chi-restraints excluded: chain N residue 96 ARG Chi-restraints excluded: chain N residue 97 SER Chi-restraints excluded: chain N residue 121 VAL Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 123 THR Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 3 ASN Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain S residue 13 ARG Chi-restraints excluded: chain S residue 14 LEU Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 74 ASN Chi-restraints excluded: chain S residue 123 ILE Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 130 ARG Chi-restraints excluded: chain U residue 20 SER Chi-restraints excluded: chain U residue 23 THR Chi-restraints excluded: chain U residue 37 LEU Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain U residue 85 LYS Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 98 THR Chi-restraints excluded: chain Z residue 100 THR Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain d residue 41 LYS Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 64 VAL Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 38 ILE Chi-restraints excluded: chain e residue 47 ARG Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 82 LEU Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain i residue 42 SER Chi-restraints excluded: chain i residue 43 LEU Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain i residue 93 ILE Chi-restraints excluded: chain j residue 33 THR Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 145 VAL Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 190 VAL Chi-restraints excluded: chain O residue 193 GLN Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 115 THR Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 78 VAL Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 166 VAL Chi-restraints excluded: chain P residue 181 ARG Chi-restraints excluded: chain X residue 59 SER Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain X residue 108 LEU Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 37 LYS Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 67 GLU Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 164 SER Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 59 GLN Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 194 TYR Chi-restraints excluded: chain C residue 212 ASP Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 327 LEU Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 73 SER Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 171 ASP Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 51 ASP Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 121 ASP Chi-restraints excluded: chain A residue 133 SER Chi-restraints excluded: chain A residue 148 HIS Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 135 VAL Chi-restraints excluded: chain K residue 136 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 231 MET Chi-restraints excluded: chain K residue 244 LEU Chi-restraints excluded: chain K residue 253 TRP Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain m residue 140 ILE Chi-restraints excluded: chain m residue 156 THR Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 263 LYS Chi-restraints excluded: chain m residue 333 THR Chi-restraints excluded: chain m residue 365 ASN Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 442 THR Chi-restraints excluded: chain m residue 457 ASP Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 478 ILE Chi-restraints excluded: chain m residue 521 ASP Chi-restraints excluded: chain m residue 653 GLN Chi-restraints excluded: chain m residue 696 ILE Chi-restraints excluded: chain m residue 704 VAL Chi-restraints excluded: chain m residue 711 LEU Chi-restraints excluded: chain m residue 739 SER Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 764 ILE Chi-restraints excluded: chain m residue 804 LEU Chi-restraints excluded: chain m residue 806 THR Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 301 SER Chi-restraints excluded: chain D residue 313 ASP Chi-restraints excluded: chain D residue 342 ILE Chi-restraints excluded: chain D residue 362 ILE Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 465 ILE Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 72 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 214 LYS Chi-restraints excluded: chain W residue 215 VAL Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain l residue 5 THR Chi-restraints excluded: chain l residue 9 THR Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 51 LYS Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 70 ASN Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 125 CYS Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 217 GLN Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 254 MET Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 401 ASP Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 143 GLU Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 92 ARG Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 148 THR Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain n residue 242 LEU Chi-restraints excluded: chain n residue 413 ASP Chi-restraints excluded: chain n residue 436 ILE Chi-restraints excluded: chain n residue 586 LYS Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 28 GLU Chi-restraints excluded: chain r residue 36 SER Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 191 VAL Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain s residue 10 ARG Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 90 THR Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 151 LEU Chi-restraints excluded: chain t residue 194 VAL Chi-restraints excluded: chain t residue 195 VAL Chi-restraints excluded: chain t residue 231 ASP Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 18 LYS Chi-restraints excluded: chain y residue 50 HIS Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 94 ILE Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 297 SER Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 372 ILE Chi-restraints excluded: chain p residue 409 SER Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain p residue 452 ASN Chi-restraints excluded: chain q residue 273 ILE Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 323 LEU Chi-restraints excluded: chain q residue 333 SER Chi-restraints excluded: chain q residue 370 THR Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 514 THR Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 39 ASN Chi-restraints excluded: chain v residue 156 THR Chi-restraints excluded: chain v residue 164 GLU Chi-restraints excluded: chain v residue 176 SER Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain v residue 214 ASP Chi-restraints excluded: chain w residue 36 ILE Chi-restraints excluded: chain w residue 51 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 104 LEU Chi-restraints excluded: chain w residue 176 LEU Chi-restraints excluded: chain w residue 178 GLU Chi-restraints excluded: chain w residue 218 VAL Chi-restraints excluded: chain w residue 324 ILE Chi-restraints excluded: chain w residue 327 GLU Chi-restraints excluded: chain w residue 652 SER Chi-restraints excluded: chain w residue 655 ILE Chi-restraints excluded: chain w residue 671 LEU Chi-restraints excluded: chain w residue 678 ASP Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 688 THR Chi-restraints excluded: chain w residue 725 ILE Chi-restraints excluded: chain w residue 729 ASN Chi-restraints excluded: chain w residue 748 VAL Chi-restraints excluded: chain w residue 793 VAL Chi-restraints excluded: chain w residue 827 GLN Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 221 VAL Chi-restraints excluded: chain I residue 246 VAL Chi-restraints excluded: chain I residue 250 ILE Chi-restraints excluded: chain I residue 333 VAL Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 433 LEU Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 456 ILE Chi-restraints excluded: chain I residue 486 THR Chi-restraints excluded: chain I residue 523 ARG Chi-restraints excluded: chain I residue 524 LEU Chi-restraints excluded: chain I residue 528 LEU Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 575 CYS Chi-restraints excluded: chain J residue 249 GLN Chi-restraints excluded: chain J residue 261 LEU Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 74 THR Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 203 VAL Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain M residue 5 SER Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 69 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 976 optimal weight: 2.9990 chunk 665 optimal weight: 9.9990 chunk 17 optimal weight: 10.0000 chunk 873 optimal weight: 0.9990 chunk 483 optimal weight: 4.9990 chunk 1000 optimal weight: 2.9990 chunk 810 optimal weight: 2.9990 chunk 1 optimal weight: 8.9990 chunk 598 optimal weight: 5.9990 chunk 1052 optimal weight: 7.9990 chunk 295 optimal weight: 0.8980 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 106 GLN ** L 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 43 HIS g 11 ASN ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 GLN V 132 ASN P 10 ASN h 108 GLN ** B 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 59 ASN ** A 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 148 HIS ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 225 ASN m 154 GLN m 159 ASN ** m 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 659 GLN W 44 HIS W 110 ASN W 159 HIS l 102 ASN n 73 HIS n 108 ASN n 437 ASN ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 209 GLN t 238 GLN t 242 HIS t 291 GLN ** p 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 265 ASN q 330 GLN v 10 ASN w 135 GLN ** w 729 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 552 HIS J 221 GLN ** G 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7955 moved from start: 0.4705 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 143081 Z= 0.198 Angle : 0.618 15.558 206125 Z= 0.313 Chirality : 0.038 0.269 25289 Planarity : 0.004 0.068 16131 Dihedral : 23.098 179.856 52157 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 11.93 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.91 % Favored : 93.98 % Rotamer: Outliers : 4.79 % Allowed : 20.26 % Favored : 74.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.52 % Twisted General : 0.05 % 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: -1.22 (0.08), residues: 9511 helix: 0.29 (0.09), residues: 3596 sheet: -1.20 (0.13), residues: 1373 loop : -1.56 (0.09), residues: 4542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP M 85 HIS 0.006 0.001 HIS A 148 PHE 0.020 0.002 PHE F 229 TYR 0.035 0.002 TYR m 721 ARG 0.010 0.001 ARG C 138 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2085 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 1682 time to evaluate : 7.966 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: L 45 LYS cc_start: 0.8684 (tmmt) cc_final: 0.8086 (tptp) REVERT: L 48 PRO cc_start: 0.5526 (Cg_exo) cc_final: 0.5264 (Cg_endo) REVERT: N 143 ARG cc_start: 0.8667 (mtp85) cc_final: 0.8297 (mmm160) REVERT: N 192 LYS cc_start: 0.8105 (tttp) cc_final: 0.7880 (ttmt) REVERT: R 28 GLU cc_start: 0.7451 (mt-10) cc_final: 0.6893 (tt0) REVERT: R 39 ASN cc_start: 0.7455 (t0) cc_final: 0.7191 (m-40) REVERT: R 106 LEU cc_start: 0.7427 (mt) cc_final: 0.6932 (mt) REVERT: R 124 TYR cc_start: 0.6439 (t80) cc_final: 0.6201 (t80) REVERT: R 133 LYS cc_start: 0.8164 (mttt) cc_final: 0.7858 (mmmt) REVERT: S 13 ARG cc_start: 0.6719 (OUTLIER) cc_final: 0.6398 (ptp90) REVERT: S 39 SER cc_start: 0.8797 (t) cc_final: 0.8549 (p) REVERT: S 104 GLU cc_start: 0.8079 (tp30) cc_final: 0.7673 (tp30) REVERT: S 134 ASP cc_start: 0.7356 (t0) cc_final: 0.6833 (t0) REVERT: S 136 LYS cc_start: 0.8107 (mttt) cc_final: 0.7643 (mmtp) REVERT: S 142 GLN cc_start: 0.9002 (tt0) cc_final: 0.8781 (tt0) REVERT: T 104 GLU cc_start: 0.4993 (pp20) cc_final: 0.3910 (tt0) REVERT: U 40 HIS cc_start: 0.5042 (m90) cc_final: 0.4579 (m170) REVERT: Z 65 ARG cc_start: 0.8100 (mmm-85) cc_final: 0.7811 (mtp85) REVERT: Z 77 TYR cc_start: 0.8579 (m-80) cc_final: 0.7941 (m-80) REVERT: c 13 LYS cc_start: 0.6617 (mttt) cc_final: 0.6289 (mmtt) REVERT: c 36 GLN cc_start: 0.7659 (mm-40) cc_final: 0.7387 (mm-40) REVERT: d 38 LYS cc_start: 0.8758 (tmtt) cc_final: 0.8358 (mtmm) REVERT: d 48 ASP cc_start: 0.7625 (t70) cc_final: 0.7074 (t70) REVERT: d 90 PHE cc_start: 0.8161 (p90) cc_final: 0.6991 (p90) REVERT: d 107 VAL cc_start: 0.8431 (t) cc_final: 0.8149 (m) REVERT: e 24 ARG cc_start: 0.8008 (tpp80) cc_final: 0.7777 (ttt90) REVERT: e 40 SER cc_start: 0.8959 (t) cc_final: 0.8375 (p) REVERT: e 47 ARG cc_start: 0.8050 (OUTLIER) cc_final: 0.7580 (ttp-170) REVERT: e 80 LYS cc_start: 0.8673 (ttmt) cc_final: 0.8146 (tppt) REVERT: e 113 LYS cc_start: 0.8649 (tppt) cc_final: 0.8444 (tppt) REVERT: f 3 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7202 (mp0) REVERT: f 48 ARG cc_start: 0.8559 (mmm-85) cc_final: 0.8167 (mmt90) REVERT: f 58 GLU cc_start: 0.7507 (tt0) cc_final: 0.7025 (mp0) REVERT: g 91 ARG cc_start: 0.7979 (ttm110) cc_final: 0.7651 (mtp85) REVERT: g 110 GLU cc_start: 0.8702 (pt0) cc_final: 0.8416 (pp20) REVERT: i 43 LEU cc_start: 0.8569 (tm) cc_final: 0.8351 (tt) REVERT: i 46 GLU cc_start: 0.7796 (tm-30) cc_final: 0.6861 (tm-30) REVERT: i 84 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8183 (mtpt) REVERT: i 92 ASN cc_start: 0.7895 (m-40) cc_final: 0.7539 (t0) REVERT: k 3 ARG cc_start: 0.8150 (ttm170) cc_final: 0.7947 (ttm170) REVERT: k 10 GLN cc_start: 0.7439 (tp40) cc_final: 0.7088 (tp40) REVERT: O 156 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8803 (mt) REVERT: V 10 LYS cc_start: 0.7154 (tttt) cc_final: 0.6764 (tptt) REVERT: V 32 ARG cc_start: 0.6331 (tpt170) cc_final: 0.5626 (mmm160) REVERT: V 44 SER cc_start: 0.8192 (m) cc_final: 0.7955 (p) REVERT: V 64 LYS cc_start: 0.7916 (tttm) cc_final: 0.7629 (tttt) REVERT: a 89 GLN cc_start: 0.7200 (pp30) cc_final: 0.6905 (pp30) REVERT: P 31 GLU cc_start: 0.8748 (mm-30) cc_final: 0.8545 (mm-30) REVERT: P 56 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.7735 (mtt180) REVERT: P 96 GLN cc_start: 0.7878 (tm-30) cc_final: 0.7473 (tt0) REVERT: P 103 GLU cc_start: 0.7824 (mm-30) cc_final: 0.7458 (mt-10) REVERT: X 22 LYS cc_start: 0.7435 (mtpt) cc_final: 0.6503 (mttp) REVERT: X 63 ILE cc_start: 0.8984 (OUTLIER) cc_final: 0.8737 (mm) REVERT: X 73 MET cc_start: 0.8062 (mmm) cc_final: 0.7747 (mpp) REVERT: X 133 LEU cc_start: 0.7909 (OUTLIER) cc_final: 0.7660 (tm) REVERT: Y 116 LYS cc_start: 0.8402 (mttp) cc_final: 0.8087 (mtpt) REVERT: h 43 LYS cc_start: 0.8506 (mtmm) cc_final: 0.8008 (tptt) REVERT: F 93 ASN cc_start: 0.8546 (OUTLIER) cc_final: 0.8253 (m110) REVERT: F 104 GLN cc_start: 0.8195 (mt0) cc_final: 0.7791 (mm-40) REVERT: B 19 ARG cc_start: 0.7374 (ttp-110) cc_final: 0.7064 (mtt-85) REVERT: B 121 ASN cc_start: 0.8110 (m110) cc_final: 0.7905 (m-40) REVERT: B 218 ILE cc_start: 0.8547 (OUTLIER) cc_final: 0.8164 (pp) REVERT: B 291 GLU cc_start: 0.7838 (mp0) cc_final: 0.7517 (mp0) REVERT: B 297 SER cc_start: 0.7986 (t) cc_final: 0.7645 (p) REVERT: C 14 GLU cc_start: 0.7422 (mt-10) cc_final: 0.6814 (mm-30) REVERT: C 18 ASN cc_start: 0.7441 (t0) cc_final: 0.7008 (p0) REVERT: C 117 GLU cc_start: 0.7862 (mt-10) cc_final: 0.7626 (mt-10) REVERT: C 222 VAL cc_start: 0.8609 (OUTLIER) cc_final: 0.8396 (m) REVERT: H 1 MET cc_start: 0.7242 (tmm) cc_final: 0.6827 (tmm) REVERT: H 26 LYS cc_start: 0.7190 (OUTLIER) cc_final: 0.6761 (ttpp) REVERT: H 180 TYR cc_start: 0.8830 (m-80) cc_final: 0.8517 (m-80) REVERT: A 117 LEU cc_start: 0.7630 (OUTLIER) cc_final: 0.7156 (mt) REVERT: A 154 GLU cc_start: 0.8316 (tp30) cc_final: 0.8083 (tp30) REVERT: A 167 ARG cc_start: 0.7145 (mtt180) cc_final: 0.6894 (mtt180) REVERT: A 174 ASP cc_start: 0.8424 (t70) cc_final: 0.8222 (t0) REVERT: K 46 LYS cc_start: 0.7645 (ttpt) cc_final: 0.7075 (mmmt) REVERT: K 70 ASP cc_start: 0.6891 (p0) cc_final: 0.5776 (t0) REVERT: K 80 LEU cc_start: 0.4789 (OUTLIER) cc_final: 0.4582 (pp) REVERT: K 130 SER cc_start: 0.7625 (p) cc_final: 0.7331 (t) REVERT: K 131 ASP cc_start: 0.8303 (m-30) cc_final: 0.7774 (m-30) REVERT: K 165 LYS cc_start: 0.7947 (ptmt) cc_final: 0.7659 (tttm) REVERT: K 215 LYS cc_start: 0.7322 (tptt) cc_final: 0.6884 (mttt) REVERT: K 254 LEU cc_start: 0.4610 (OUTLIER) cc_final: 0.4261 (mt) REVERT: m 152 GLU cc_start: 0.7978 (tp30) cc_final: 0.7497 (pm20) REVERT: m 173 TYR cc_start: 0.7303 (m-80) cc_final: 0.6653 (m-80) REVERT: m 206 LEU cc_start: 0.6086 (mm) cc_final: 0.5791 (mt) REVERT: m 220 GLU cc_start: 0.7370 (mt-10) cc_final: 0.6923 (mp0) REVERT: m 231 GLU cc_start: 0.8380 (mt-10) cc_final: 0.8053 (pt0) REVERT: m 234 ASP cc_start: 0.7119 (t0) cc_final: 0.6634 (t70) REVERT: m 235 ASP cc_start: 0.5625 (t0) cc_final: 0.5157 (t0) REVERT: m 254 MET cc_start: 0.5927 (ttt) cc_final: 0.4632 (mtm) REVERT: m 267 VAL cc_start: 0.7944 (t) cc_final: 0.7502 (m) REVERT: m 292 LYS cc_start: 0.7879 (tmtt) cc_final: 0.7119 (mmtt) REVERT: m 295 LYS cc_start: 0.8245 (mttt) cc_final: 0.7757 (mmmt) REVERT: m 299 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7279 (mt-10) REVERT: m 461 VAL cc_start: 0.7084 (t) cc_final: 0.6821 (t) REVERT: m 464 TRP cc_start: 0.6414 (m100) cc_final: 0.6072 (m100) REVERT: m 474 ARG cc_start: 0.7756 (ttp-170) cc_final: 0.7416 (ttm-80) REVERT: m 659 GLN cc_start: 0.7604 (tm130) cc_final: 0.7067 (tm130) REVERT: m 661 TYR cc_start: 0.8145 (m-80) cc_final: 0.7896 (m-80) REVERT: m 670 GLN cc_start: 0.8056 (tp-100) cc_final: 0.7804 (tp40) REVERT: m 686 ILE cc_start: 0.7094 (OUTLIER) cc_final: 0.6640 (tt) REVERT: m 777 ASN cc_start: 0.8425 (m-40) cc_final: 0.8136 (p0) REVERT: D 286 ARG cc_start: 0.6244 (ttp-170) cc_final: 0.5989 (ttm170) REVERT: D 434 LYS cc_start: 0.8038 (mtpt) cc_final: 0.7747 (mmtm) REVERT: D 467 LYS cc_start: 0.7582 (pttt) cc_final: 0.7021 (mptt) REVERT: W 25 ARG cc_start: 0.7880 (ttp80) cc_final: 0.7603 (tmm-80) REVERT: W 41 TRP cc_start: 0.6253 (m100) cc_final: 0.5978 (m100) REVERT: W 48 VAL cc_start: 0.8065 (m) cc_final: 0.7859 (p) REVERT: W 196 ASP cc_start: 0.8346 (t70) cc_final: 0.7145 (m-30) REVERT: W 199 GLN cc_start: 0.7203 (mt0) cc_final: 0.6701 (mt0) REVERT: W 220 TYR cc_start: 0.4706 (t80) cc_final: 0.4403 (t80) REVERT: l 2 ARG cc_start: 0.6434 (ptt90) cc_final: 0.5344 (ptp-170) REVERT: l 26 PHE cc_start: 0.7467 (m-80) cc_final: 0.6991 (m-10) REVERT: l 30 ASN cc_start: 0.6484 (m110) cc_final: 0.5903 (m110) REVERT: l 40 GLN cc_start: 0.5982 (tp-100) cc_final: 0.5537 (tp40) REVERT: l 78 LYS cc_start: 0.7324 (pttt) cc_final: 0.7050 (ptmt) REVERT: l 96 LYS cc_start: 0.7387 (ptpt) cc_final: 0.7088 (mttt) REVERT: l 100 LYS cc_start: 0.6495 (mtpp) cc_final: 0.6078 (ttpp) REVERT: l 115 LYS cc_start: 0.6140 (tptm) cc_final: 0.4955 (tmtt) REVERT: l 136 MET cc_start: 0.3927 (mmm) cc_final: 0.2910 (tpt) REVERT: l 148 LYS cc_start: 0.7977 (mtmm) cc_final: 0.7399 (pttm) REVERT: l 156 MET cc_start: 0.6985 (tmm) cc_final: 0.6469 (tmm) REVERT: b 34 ARG cc_start: 0.7878 (mmt180) cc_final: 0.7605 (ttm-80) REVERT: b 39 ILE cc_start: 0.7395 (OUTLIER) cc_final: 0.7064 (mt) REVERT: b 73 ASP cc_start: 0.7572 (m-30) cc_final: 0.6945 (t0) REVERT: b 125 CYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8169 (m) REVERT: b 151 GLU cc_start: 0.7352 (tp30) cc_final: 0.6822 (tp30) REVERT: b 214 LEU cc_start: 0.7244 (OUTLIER) cc_final: 0.6878 (tp) REVERT: b 221 THR cc_start: 0.7662 (OUTLIER) cc_final: 0.7338 (t) REVERT: b 232 MET cc_start: 0.2970 (mtt) cc_final: 0.1584 (mpp) REVERT: b 278 PHE cc_start: 0.7475 (p90) cc_final: 0.6954 (p90) REVERT: b 318 MET cc_start: 0.6496 (mtt) cc_final: 0.5792 (mtt) REVERT: b 324 LEU cc_start: 0.5708 (OUTLIER) cc_final: 0.5354 (mm) REVERT: b 329 MET cc_start: 0.7273 (OUTLIER) cc_final: 0.7035 (ttt) REVERT: b 380 GLU cc_start: 0.7342 (pt0) cc_final: 0.6275 (tm-30) REVERT: b 414 VAL cc_start: 0.7981 (t) cc_final: 0.7754 (m) REVERT: o 155 TYR cc_start: 0.8208 (t80) cc_final: 0.7768 (t80) REVERT: o 180 LYS cc_start: 0.8479 (mtmt) cc_final: 0.8008 (mtpt) REVERT: o 182 ARG cc_start: 0.6639 (ttp80) cc_final: 0.5650 (tpt170) REVERT: o 206 GLU cc_start: 0.7541 (tm-30) cc_final: 0.7310 (tm-30) REVERT: n 26 GLN cc_start: 0.8818 (mt0) cc_final: 0.8517 (mt0) REVERT: n 31 ASP cc_start: 0.8207 (m-30) cc_final: 0.7830 (m-30) REVERT: n 92 ARG cc_start: 0.7968 (OUTLIER) cc_final: 0.7479 (tmt-80) REVERT: n 252 LYS cc_start: 0.7712 (mttt) cc_final: 0.7169 (tptt) REVERT: n 254 LYS cc_start: 0.8364 (mttt) cc_final: 0.7766 (pttp) REVERT: n 255 ILE cc_start: 0.6990 (tt) cc_final: 0.6256 (tt) REVERT: n 393 MET cc_start: 0.6931 (mmt) cc_final: 0.6597 (ttt) REVERT: n 413 ASP cc_start: 0.6774 (OUTLIER) cc_final: 0.5133 (p0) REVERT: n 553 LYS cc_start: 0.8484 (mttm) cc_final: 0.8209 (mptt) REVERT: n 583 ASN cc_start: 0.7727 (m110) cc_final: 0.7367 (t0) REVERT: r 57 GLU cc_start: 0.8147 (mt-10) cc_final: 0.7937 (tm-30) REVERT: r 181 LYS cc_start: 0.8480 (mtmt) cc_final: 0.8245 (mtpp) REVERT: r 222 GLU cc_start: 0.6616 (tp30) cc_final: 0.6293 (tp30) REVERT: s 32 LYS cc_start: 0.7005 (mtpp) cc_final: 0.6669 (mttm) REVERT: s 35 LYS cc_start: 0.7058 (mttt) cc_final: 0.6464 (mttt) REVERT: t 59 GLU cc_start: 0.8573 (OUTLIER) cc_final: 0.8280 (mp0) REVERT: t 157 ASN cc_start: 0.7199 (t0) cc_final: 0.6669 (p0) REVERT: t 161 LYS cc_start: 0.7679 (mtpt) cc_final: 0.7024 (mmmt) REVERT: t 184 TYR cc_start: 0.7714 (t80) cc_final: 0.7291 (t80) REVERT: t 238 GLN cc_start: 0.8165 (OUTLIER) cc_final: 0.7798 (mt0) REVERT: t 265 ASN cc_start: 0.7249 (OUTLIER) cc_final: 0.7032 (m-40) REVERT: y 8 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.6799 (mm-30) REVERT: y 18 LYS cc_start: 0.7278 (OUTLIER) cc_final: 0.6840 (ttmt) REVERT: y 127 GLU cc_start: 0.7565 (mt-10) cc_final: 0.7211 (tm-30) REVERT: y 131 ASP cc_start: 0.7536 (m-30) cc_final: 0.6707 (m-30) REVERT: y 138 PHE cc_start: 0.7492 (m-80) cc_final: 0.7130 (m-80) REVERT: y 153 SER cc_start: 0.8018 (t) cc_final: 0.7733 (p) REVERT: z 30 GLU cc_start: 0.7698 (tm-30) cc_final: 0.7369 (tt0) REVERT: p 403 TRP cc_start: 0.4850 (m100) cc_final: 0.4570 (m100) REVERT: p 411 MET cc_start: 0.7709 (mmm) cc_final: 0.7121 (mmt) REVERT: p 448 LYS cc_start: 0.4197 (OUTLIER) cc_final: 0.3754 (pttt) REVERT: q 241 TYR cc_start: 0.5645 (t80) cc_final: 0.5191 (t80) REVERT: q 274 ARG cc_start: 0.5685 (OUTLIER) cc_final: 0.5272 (tpt-90) REVERT: q 281 ARG cc_start: 0.3367 (mtt180) cc_final: 0.2689 (ptt180) REVERT: q 319 THR cc_start: 0.7497 (m) cc_final: 0.7171 (p) REVERT: q 368 LYS cc_start: 0.5620 (mmmt) cc_final: 0.5161 (mmmt) REVERT: q 372 CYS cc_start: 0.6519 (m) cc_final: 0.5219 (t) REVERT: q 416 ASP cc_start: 0.5306 (OUTLIER) cc_final: 0.5037 (t0) REVERT: q 483 GLU cc_start: 0.5747 (mt-10) cc_final: 0.5369 (tt0) REVERT: q 490 ASP cc_start: 0.6532 (m-30) cc_final: 0.6207 (p0) REVERT: q 500 LYS cc_start: 0.7113 (mtpm) cc_final: 0.6568 (mtmm) REVERT: q 511 GLU cc_start: 0.5620 (mt-10) cc_final: 0.5004 (mt-10) REVERT: q 520 LYS cc_start: 0.6004 (mttt) cc_final: 0.5058 (tttt) REVERT: q 529 ARG cc_start: 0.5988 (mtt180) cc_final: 0.4735 (tpp-160) REVERT: q 548 LYS cc_start: 0.5375 (ttpp) cc_final: 0.4623 (tmtt) REVERT: u 107 PHE cc_start: 0.8374 (t80) cc_final: 0.8162 (t80) REVERT: v 6 LYS cc_start: 0.8673 (mttt) cc_final: 0.8038 (mtpp) REVERT: v 21 ASN cc_start: 0.7973 (p0) cc_final: 0.7744 (p0) REVERT: v 23 ASP cc_start: 0.8089 (m-30) cc_final: 0.7441 (m-30) REVERT: v 24 LYS cc_start: 0.8725 (mttt) cc_final: 0.8370 (mtmt) REVERT: v 29 ASN cc_start: 0.7265 (m110) cc_final: 0.6710 (m-40) REVERT: v 164 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.7166 (pt0) REVERT: w 38 GLU cc_start: 0.7177 (tt0) cc_final: 0.6944 (tt0) REVERT: w 99 ASP cc_start: 0.6990 (m-30) cc_final: 0.6742 (p0) REVERT: w 135 GLN cc_start: 0.7924 (tp-100) cc_final: 0.7643 (tp40) REVERT: w 152 VAL cc_start: 0.7569 (t) cc_final: 0.7308 (p) REVERT: w 153 ASN cc_start: 0.6855 (m110) cc_final: 0.6639 (t0) REVERT: w 217 GLU cc_start: 0.7296 (mt-10) cc_final: 0.6979 (tm-30) REVERT: w 291 LYS cc_start: 0.6953 (ptpp) cc_final: 0.6201 (tmtt) REVERT: w 307 LEU cc_start: 0.6830 (mt) cc_final: 0.6593 (mt) REVERT: w 313 LYS cc_start: 0.7992 (mttt) cc_final: 0.7337 (ttpp) REVERT: w 317 MET cc_start: 0.7007 (ttp) cc_final: 0.6318 (tmm) REVERT: w 649 GLU cc_start: 0.8314 (tp30) cc_final: 0.7638 (tp30) REVERT: w 678 ASP cc_start: 0.7604 (OUTLIER) cc_final: 0.7392 (m-30) REVERT: w 746 ARG cc_start: 0.7908 (mtt90) cc_final: 0.7378 (mtm180) REVERT: I 138 LYS cc_start: 0.6488 (mttt) cc_final: 0.5947 (tptt) REVERT: I 266 PHE cc_start: 0.4516 (p90) cc_final: 0.4152 (p90) REVERT: I 271 ASP cc_start: 0.6922 (OUTLIER) cc_final: 0.6678 (p0) REVERT: I 335 ASN cc_start: 0.6459 (m-40) cc_final: 0.6207 (m-40) REVERT: I 387 MET cc_start: 0.8061 (mmt) cc_final: 0.7749 (mmm) REVERT: I 423 LYS cc_start: 0.7781 (mtpp) cc_final: 0.7515 (tmmt) REVERT: I 528 LEU cc_start: 0.6758 (OUTLIER) cc_final: 0.5979 (mt) REVERT: I 563 GLU cc_start: 0.5951 (pm20) cc_final: 0.5538 (pt0) REVERT: J 219 GLU cc_start: 0.7921 (mm-30) cc_final: 0.7566 (mp0) REVERT: J 234 LYS cc_start: 0.6948 (ttmt) cc_final: 0.6669 (tptp) REVERT: J 244 LEU cc_start: 0.8408 (mm) cc_final: 0.8110 (pp) REVERT: J 249 GLN cc_start: 0.8135 (OUTLIER) cc_final: 0.6710 (tm130) REVERT: J 259 ASP cc_start: 0.7535 (m-30) cc_final: 0.7171 (m-30) REVERT: J 269 LYS cc_start: 0.7818 (mttp) cc_final: 0.7271 (tmtt) REVERT: J 291 LYS cc_start: 0.6319 (OUTLIER) cc_final: 0.5704 (ttmt) REVERT: J 295 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7130 (mp0) REVERT: E 4 GLN cc_start: 0.8455 (tp-100) cc_final: 0.8175 (tp-100) REVERT: E 8 LYS cc_start: 0.7619 (tptp) cc_final: 0.7281 (tmtt) REVERT: G 65 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8507 (mt) REVERT: G 112 GLU cc_start: 0.7417 (mm-30) cc_final: 0.7127 (tt0) REVERT: M 42 LYS cc_start: 0.8695 (mmmt) cc_final: 0.8452 (mmtp) REVERT: M 92 GLU cc_start: 0.8455 (mp0) cc_final: 0.8252 (mp0) outliers start: 403 outliers final: 267 residues processed: 1949 average time/residue: 1.1848 time to fit residues: 4006.4042 Evaluate side-chains 1854 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 1548 time to evaluate : 7.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 21 ARG Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain N residue 34 ASN Chi-restraints excluded: chain N residue 96 ARG Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 72 LYS Chi-restraints excluded: chain Q residue 94 PHE Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 123 LEU Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 13 ARG Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 169 SER Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 130 ARG Chi-restraints excluded: chain U residue 20 SER Chi-restraints excluded: chain U residue 23 THR Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain Z residue 103 GLN Chi-restraints excluded: chain Z residue 123 GLN Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 38 ILE Chi-restraints excluded: chain e residue 47 ARG Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 3 GLU Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 56 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain i residue 44 VAL Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 145 VAL Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 190 VAL Chi-restraints excluded: chain O residue 193 GLN Chi-restraints excluded: chain V residue 13 ILE Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 56 ARG Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 181 ARG Chi-restraints excluded: chain X residue 59 SER Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 164 SER Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL 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 335 ILE Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 212 ASP Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 59 ASN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 171 ASP Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 51 ASP Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 121 ASP Chi-restraints excluded: chain A residue 148 HIS Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 160 PHE Chi-restraints excluded: chain A residue 165 ASN Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 183 ASP Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 80 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 132 ILE Chi-restraints excluded: chain K residue 135 VAL Chi-restraints excluded: chain K residue 136 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 231 MET Chi-restraints excluded: chain K residue 244 LEU Chi-restraints excluded: chain K residue 253 TRP Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 156 THR Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 329 LEU Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 457 ASP Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 475 THR Chi-restraints excluded: chain m residue 478 ILE Chi-restraints excluded: chain m residue 611 THR Chi-restraints excluded: chain m residue 686 ILE Chi-restraints excluded: chain m residue 688 ILE Chi-restraints excluded: chain m residue 696 ILE Chi-restraints excluded: chain m residue 704 VAL Chi-restraints excluded: chain m residue 739 SER Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 785 ILE Chi-restraints excluded: chain m residue 806 THR Chi-restraints excluded: chain D residue 274 ASP Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 342 ILE Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 436 ASN Chi-restraints excluded: chain D residue 465 ILE Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 72 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 214 LYS Chi-restraints excluded: chain W residue 215 VAL Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain l residue 9 THR Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 51 LYS Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 125 CYS Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 214 LEU Chi-restraints excluded: chain b residue 217 GLN Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 324 LEU Chi-restraints excluded: chain b residue 329 MET Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain o residue 88 GLU Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 173 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 92 ARG Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 222 LEU Chi-restraints excluded: chain n residue 242 LEU Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 413 ASP Chi-restraints excluded: chain n residue 436 ILE Chi-restraints excluded: chain r residue 36 SER Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 90 THR Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 151 LEU Chi-restraints excluded: chain t residue 194 VAL Chi-restraints excluded: chain t residue 231 ASP Chi-restraints excluded: chain t residue 238 GLN Chi-restraints excluded: chain t residue 265 ASN Chi-restraints excluded: chain t residue 291 GLN Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 18 LYS Chi-restraints excluded: chain y residue 50 HIS Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 94 ILE Chi-restraints excluded: chain p residue 216 VAL Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 297 SER Chi-restraints excluded: chain p residue 323 ILE Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 372 ILE Chi-restraints excluded: chain p residue 409 SER Chi-restraints excluded: chain p residue 418 ASP Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain p residue 448 LYS Chi-restraints excluded: chain q residue 273 ILE Chi-restraints excluded: chain q residue 274 ARG Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 312 SER Chi-restraints excluded: chain q residue 323 LEU Chi-restraints excluded: chain q residue 370 THR Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 416 ASP Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 514 THR Chi-restraints excluded: chain q residue 532 TYR Chi-restraints excluded: chain q residue 549 ILE Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 39 ASN Chi-restraints excluded: chain v residue 164 GLU Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain v residue 214 ASP Chi-restraints excluded: chain w residue 34 ILE Chi-restraints excluded: chain w residue 36 ILE Chi-restraints excluded: chain w residue 51 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 104 LEU Chi-restraints excluded: chain w residue 218 VAL Chi-restraints excluded: chain w residue 304 ILE Chi-restraints excluded: chain w residue 324 ILE Chi-restraints excluded: chain w residue 327 GLU Chi-restraints excluded: chain w residue 328 ILE Chi-restraints excluded: chain w residue 655 ILE Chi-restraints excluded: chain w residue 659 THR Chi-restraints excluded: chain w residue 671 LEU Chi-restraints excluded: chain w residue 678 ASP Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 688 THR Chi-restraints excluded: chain w residue 691 ASP Chi-restraints excluded: chain w residue 725 ILE Chi-restraints excluded: chain w residue 729 ASN Chi-restraints excluded: chain w residue 748 VAL Chi-restraints excluded: chain w residue 793 VAL Chi-restraints excluded: chain w residue 827 GLN Chi-restraints excluded: chain I residue 150 GLU Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 271 ASP Chi-restraints excluded: chain I residue 310 ILE Chi-restraints excluded: chain I residue 333 VAL Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 483 ILE Chi-restraints excluded: chain I residue 528 LEU Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain J residue 210 LEU Chi-restraints excluded: chain J residue 229 THR Chi-restraints excluded: chain J residue 249 GLN Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 64 ILE Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 143 ILE Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 69 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 394 optimal weight: 2.9990 chunk 1055 optimal weight: 9.9990 chunk 231 optimal weight: 20.0000 chunk 688 optimal weight: 9.9990 chunk 289 optimal weight: 2.9990 chunk 1173 optimal weight: 2.9990 chunk 974 optimal weight: 0.0030 chunk 543 optimal weight: 9.9990 chunk 97 optimal weight: 10.0000 chunk 388 optimal weight: 5.9990 chunk 616 optimal weight: 0.6980 overall best weight: 1.9396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 106 GLN ** N 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 3 HIS g 98 GLN ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 GLN P 97 ASN h 108 GLN ** F 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 50 GLN A 106 ASN A 148 HIS ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 42 ASN ** K 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 159 ASN ** m 613 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 452 GLN W 44 HIS W 91 GLN l 3 GLN n 108 ASN n 208 ASN n 437 ASN ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 238 GLN t 242 HIS t 291 GLN ** p 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 450 GLN v 10 ASN v 39 ASN w 729 ASN I 438 ASN ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 552 HIS ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7956 moved from start: 0.4942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 143081 Z= 0.187 Angle : 0.605 15.593 206125 Z= 0.306 Chirality : 0.038 0.278 25289 Planarity : 0.004 0.067 16131 Dihedral : 23.025 179.439 52148 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 11.86 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.29 % Favored : 93.60 % Rotamer: Outliers : 5.10 % Allowed : 20.62 % Favored : 74.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -1.03 (0.08), residues: 9511 helix: 0.50 (0.09), residues: 3601 sheet: -1.12 (0.14), residues: 1384 loop : -1.50 (0.09), residues: 4526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP M 85 HIS 0.015 0.001 HIS A 148 PHE 0.034 0.002 PHE Z 38 TYR 0.033 0.002 TYR A 149 ARG 0.010 0.000 ARG l 38 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2047 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 429 poor density : 1618 time to evaluate : 8.008 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: L 45 LYS cc_start: 0.8681 (tmmt) cc_final: 0.8087 (tptp) REVERT: L 48 PRO cc_start: 0.5743 (Cg_exo) cc_final: 0.5437 (Cg_endo) REVERT: L 64 LYS cc_start: 0.8400 (tttt) cc_final: 0.8040 (tttm) REVERT: L 107 GLU cc_start: 0.7866 (mp0) cc_final: 0.7641 (mp0) REVERT: N 11 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.8122 (mm110) REVERT: N 143 ARG cc_start: 0.8717 (mtp85) cc_final: 0.8239 (mtp180) REVERT: N 147 ARG cc_start: 0.8530 (mtm-85) cc_final: 0.7993 (ttm170) REVERT: N 192 LYS cc_start: 0.8083 (tttp) cc_final: 0.7862 (ttmt) REVERT: R 120 TYR cc_start: 0.6194 (OUTLIER) cc_final: 0.5255 (t80) REVERT: R 133 LYS cc_start: 0.8230 (mttt) cc_final: 0.7866 (mmmt) REVERT: S 13 ARG cc_start: 0.6687 (OUTLIER) cc_final: 0.6408 (ptp90) REVERT: S 39 SER cc_start: 0.8830 (t) cc_final: 0.8586 (p) REVERT: S 104 GLU cc_start: 0.8069 (tp30) cc_final: 0.7660 (tp30) REVERT: S 134 ASP cc_start: 0.7400 (t0) cc_final: 0.6880 (t0) REVERT: S 136 LYS cc_start: 0.8119 (mttt) cc_final: 0.7654 (mmtp) REVERT: S 142 GLN cc_start: 0.8966 (tt0) cc_final: 0.8726 (tt0) REVERT: T 104 GLU cc_start: 0.5015 (pp20) cc_final: 0.3924 (tt0) REVERT: Z 77 TYR cc_start: 0.8583 (m-80) cc_final: 0.7965 (m-80) REVERT: Z 134 LEU cc_start: 0.8536 (tm) cc_final: 0.8302 (tp) REVERT: c 13 LYS cc_start: 0.6606 (mttt) cc_final: 0.6299 (mmtt) REVERT: c 61 MET cc_start: 0.8713 (tmm) cc_final: 0.8260 (ppp) REVERT: d 38 LYS cc_start: 0.8752 (tmtt) cc_final: 0.8345 (mtmm) REVERT: d 48 ASP cc_start: 0.7617 (t70) cc_final: 0.7030 (t70) REVERT: d 90 PHE cc_start: 0.8238 (p90) cc_final: 0.7281 (p90) REVERT: d 107 VAL cc_start: 0.8458 (t) cc_final: 0.8198 (m) REVERT: e 24 ARG cc_start: 0.7985 (tpp80) cc_final: 0.7766 (ttt90) REVERT: e 40 SER cc_start: 0.8957 (t) cc_final: 0.8368 (p) REVERT: e 47 ARG cc_start: 0.8075 (OUTLIER) cc_final: 0.7608 (ttp-170) REVERT: e 80 LYS cc_start: 0.8681 (ttmt) cc_final: 0.8132 (tppt) REVERT: f 3 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7254 (mp0) REVERT: f 48 ARG cc_start: 0.8581 (mmm-85) cc_final: 0.8183 (mmt90) REVERT: f 49 ILE cc_start: 0.9410 (OUTLIER) cc_final: 0.9096 (mt) REVERT: f 58 GLU cc_start: 0.7505 (tt0) cc_final: 0.7032 (mp0) REVERT: g 91 ARG cc_start: 0.8090 (ttm110) cc_final: 0.7714 (mtp85) REVERT: g 98 GLN cc_start: 0.6323 (OUTLIER) cc_final: 0.5843 (mp10) REVERT: g 110 GLU cc_start: 0.8686 (pt0) cc_final: 0.8418 (pp20) REVERT: i 46 GLU cc_start: 0.7770 (tm-30) cc_final: 0.6896 (tm-30) REVERT: i 84 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8177 (mtpt) REVERT: i 92 ASN cc_start: 0.7909 (m-40) cc_final: 0.7565 (t0) REVERT: k 3 ARG cc_start: 0.8088 (ttm170) cc_final: 0.7800 (ttm170) REVERT: k 10 GLN cc_start: 0.7458 (tp40) cc_final: 0.7096 (tp40) REVERT: O 156 LEU cc_start: 0.9120 (OUTLIER) cc_final: 0.8842 (mt) REVERT: V 10 LYS cc_start: 0.7157 (tttt) cc_final: 0.6799 (tptt) REVERT: V 32 ARG cc_start: 0.6097 (tpt170) cc_final: 0.5261 (mmm160) REVERT: V 44 SER cc_start: 0.8215 (m) cc_final: 0.7929 (p) REVERT: V 64 LYS cc_start: 0.7865 (tttm) cc_final: 0.7591 (tttt) REVERT: a 89 GLN cc_start: 0.7159 (pp30) cc_final: 0.6846 (pp30) REVERT: P 56 ARG cc_start: 0.8349 (OUTLIER) cc_final: 0.8013 (mtt180) REVERT: P 103 GLU cc_start: 0.7788 (mm-30) cc_final: 0.7462 (mt-10) REVERT: X 63 ILE cc_start: 0.8961 (OUTLIER) cc_final: 0.8755 (mm) REVERT: X 73 MET cc_start: 0.8087 (mmm) cc_final: 0.7720 (mpp) REVERT: Y 116 LYS cc_start: 0.8433 (mttp) cc_final: 0.7911 (mtpt) REVERT: h 43 LYS cc_start: 0.8524 (mtmm) cc_final: 0.8043 (tptt) REVERT: h 62 GLN cc_start: 0.8496 (mp10) cc_final: 0.8219 (mp10) REVERT: h 96 GLU cc_start: 0.9086 (mt-10) cc_final: 0.8777 (mt-10) REVERT: F 93 ASN cc_start: 0.8670 (OUTLIER) cc_final: 0.8468 (m110) REVERT: F 104 GLN cc_start: 0.8216 (mt0) cc_final: 0.7815 (mm-40) REVERT: B 19 ARG cc_start: 0.7429 (ttp-110) cc_final: 0.7119 (mtt-85) REVERT: B 39 LYS cc_start: 0.7517 (mmtt) cc_final: 0.7307 (mmmt) REVERT: B 218 ILE cc_start: 0.8520 (OUTLIER) cc_final: 0.8131 (pp) REVERT: B 291 GLU cc_start: 0.7753 (mp0) cc_final: 0.7457 (mp0) REVERT: B 297 SER cc_start: 0.8032 (t) cc_final: 0.7714 (p) REVERT: C 14 GLU cc_start: 0.7557 (mt-10) cc_final: 0.6971 (mm-30) REVERT: C 18 ASN cc_start: 0.7393 (t0) cc_final: 0.7063 (p0) REVERT: C 222 VAL cc_start: 0.8611 (OUTLIER) cc_final: 0.8367 (m) REVERT: H 1 MET cc_start: 0.7325 (tmm) cc_final: 0.7036 (tmm) REVERT: H 23 ARG cc_start: 0.8252 (OUTLIER) cc_final: 0.6174 (mtp180) REVERT: H 26 LYS cc_start: 0.7300 (OUTLIER) cc_final: 0.6921 (ttpp) REVERT: H 180 TYR cc_start: 0.8835 (m-80) cc_final: 0.8487 (m-80) REVERT: A 154 GLU cc_start: 0.8303 (tp30) cc_final: 0.8085 (tp30) REVERT: A 167 ARG cc_start: 0.7076 (mtt180) cc_final: 0.6862 (mtt-85) REVERT: A 174 ASP cc_start: 0.8354 (t70) cc_final: 0.8147 (t0) REVERT: A 237 TYR cc_start: 0.7553 (t80) cc_final: 0.6973 (t80) REVERT: K 42 ASN cc_start: 0.8086 (m-40) cc_final: 0.7752 (t0) REVERT: K 46 LYS cc_start: 0.7580 (ttpt) cc_final: 0.6940 (mmmt) REVERT: K 70 ASP cc_start: 0.6901 (p0) cc_final: 0.5847 (t0) REVERT: K 130 SER cc_start: 0.7578 (p) cc_final: 0.7303 (t) REVERT: K 131 ASP cc_start: 0.8318 (m-30) cc_final: 0.7811 (m-30) REVERT: K 215 LYS cc_start: 0.7399 (tptt) cc_final: 0.6981 (mttt) REVERT: K 254 LEU cc_start: 0.4654 (OUTLIER) cc_final: 0.4295 (mt) REVERT: m 173 TYR cc_start: 0.7313 (m-80) cc_final: 0.6755 (m-80) REVERT: m 190 ASP cc_start: 0.6688 (OUTLIER) cc_final: 0.6141 (t0) REVERT: m 206 LEU cc_start: 0.6104 (mm) cc_final: 0.5817 (mt) REVERT: m 220 GLU cc_start: 0.7301 (mt-10) cc_final: 0.6836 (mp0) REVERT: m 231 GLU cc_start: 0.8294 (mt-10) cc_final: 0.7854 (pt0) REVERT: m 234 ASP cc_start: 0.7117 (t0) cc_final: 0.6596 (t70) REVERT: m 235 ASP cc_start: 0.5796 (t0) cc_final: 0.5290 (t0) REVERT: m 241 GLU cc_start: 0.7259 (mp0) cc_final: 0.7011 (mp0) REVERT: m 254 MET cc_start: 0.5679 (ttt) cc_final: 0.4796 (mtm) REVERT: m 263 LYS cc_start: 0.7459 (OUTLIER) cc_final: 0.7121 (mmmm) REVERT: m 267 VAL cc_start: 0.7858 (t) cc_final: 0.7407 (m) REVERT: m 292 LYS cc_start: 0.7888 (tmtt) cc_final: 0.7112 (mmtt) REVERT: m 295 LYS cc_start: 0.8165 (mttt) cc_final: 0.7712 (mmmt) REVERT: m 299 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7279 (mt-10) REVERT: m 301 GLU cc_start: 0.6578 (mt-10) cc_final: 0.6300 (mp0) REVERT: m 461 VAL cc_start: 0.7105 (t) cc_final: 0.6864 (t) REVERT: m 464 TRP cc_start: 0.6535 (m100) cc_final: 0.6226 (m100) REVERT: m 530 ILE cc_start: 0.5454 (tt) cc_final: 0.5217 (pt) REVERT: m 635 PHE cc_start: 0.7327 (m-80) cc_final: 0.7026 (m-10) REVERT: m 659 GLN cc_start: 0.7540 (tm130) cc_final: 0.7189 (tm-30) REVERT: m 670 GLN cc_start: 0.8103 (tp-100) cc_final: 0.7902 (tp40) REVERT: m 777 ASN cc_start: 0.8277 (m-40) cc_final: 0.8019 (p0) REVERT: D 286 ARG cc_start: 0.6276 (ttp-170) cc_final: 0.5987 (ttm170) REVERT: D 330 ASN cc_start: 0.7866 (m110) cc_final: 0.7394 (p0) REVERT: D 434 LYS cc_start: 0.8005 (mtpt) cc_final: 0.7606 (mmtm) REVERT: D 450 TYR cc_start: 0.8398 (t80) cc_final: 0.8064 (t80) REVERT: D 467 LYS cc_start: 0.7436 (pttt) cc_final: 0.6988 (mmtm) REVERT: W 25 ARG cc_start: 0.7926 (ttp80) cc_final: 0.7707 (ttt-90) REVERT: W 41 TRP cc_start: 0.6239 (m100) cc_final: 0.6022 (m100) REVERT: W 48 VAL cc_start: 0.8092 (m) cc_final: 0.7852 (p) REVERT: W 196 ASP cc_start: 0.8348 (t70) cc_final: 0.7143 (m-30) REVERT: W 199 GLN cc_start: 0.7278 (mt0) cc_final: 0.6771 (mt0) REVERT: W 220 TYR cc_start: 0.4528 (t80) cc_final: 0.4299 (t80) REVERT: l 2 ARG cc_start: 0.6312 (ptt90) cc_final: 0.5373 (ptp-170) REVERT: l 26 PHE cc_start: 0.7513 (m-80) cc_final: 0.7050 (m-10) REVERT: l 30 ASN cc_start: 0.6500 (m110) cc_final: 0.5914 (m110) REVERT: l 40 GLN cc_start: 0.6082 (tp-100) cc_final: 0.5709 (tp40) REVERT: l 78 LYS cc_start: 0.7381 (pttt) cc_final: 0.7048 (ptmt) REVERT: l 96 LYS cc_start: 0.7478 (ptpt) cc_final: 0.7179 (mttt) REVERT: l 100 LYS cc_start: 0.6571 (mtpp) cc_final: 0.6046 (ttpp) REVERT: l 115 LYS cc_start: 0.6018 (tptm) cc_final: 0.4773 (tmtt) REVERT: l 148 LYS cc_start: 0.8053 (mtmm) cc_final: 0.7447 (pttm) REVERT: l 156 MET cc_start: 0.7096 (tmm) cc_final: 0.6624 (tmm) REVERT: b 39 ILE cc_start: 0.7384 (OUTLIER) cc_final: 0.7053 (mt) REVERT: b 73 ASP cc_start: 0.7606 (m-30) cc_final: 0.6921 (t0) REVERT: b 125 CYS cc_start: 0.8397 (OUTLIER) cc_final: 0.8158 (m) REVERT: b 151 GLU cc_start: 0.7293 (tp30) cc_final: 0.6783 (tp30) REVERT: b 214 LEU cc_start: 0.7369 (OUTLIER) cc_final: 0.7007 (tp) REVERT: b 221 THR cc_start: 0.7593 (OUTLIER) cc_final: 0.7276 (t) REVERT: b 232 MET cc_start: 0.2622 (mtt) cc_final: 0.1126 (mpp) REVERT: b 278 PHE cc_start: 0.7430 (p90) cc_final: 0.6913 (p90) REVERT: b 380 GLU cc_start: 0.7504 (pt0) cc_final: 0.6370 (tm-30) REVERT: b 414 VAL cc_start: 0.8030 (t) cc_final: 0.7823 (m) REVERT: b 432 MET cc_start: 0.7394 (tpt) cc_final: 0.6983 (tpt) REVERT: o 116 ASP cc_start: 0.7786 (p0) cc_final: 0.7115 (p0) REVERT: o 138 GLU cc_start: 0.8349 (tt0) cc_final: 0.8084 (tt0) REVERT: o 143 GLU cc_start: 0.5940 (tt0) cc_final: 0.5106 (tp30) REVERT: o 180 LYS cc_start: 0.8473 (mtmt) cc_final: 0.7975 (mtpt) REVERT: o 182 ARG cc_start: 0.6564 (ttp80) cc_final: 0.5674 (tpt170) REVERT: o 206 GLU cc_start: 0.7539 (tm-30) cc_final: 0.7245 (tm-30) REVERT: n 26 GLN cc_start: 0.8740 (mt0) cc_final: 0.8453 (mt0) REVERT: n 31 ASP cc_start: 0.8230 (m-30) cc_final: 0.7817 (m-30) REVERT: n 196 GLU cc_start: 0.7472 (pp20) cc_final: 0.7226 (pp20) REVERT: n 252 LYS cc_start: 0.7690 (mttt) cc_final: 0.7156 (tptt) REVERT: n 254 LYS cc_start: 0.8415 (mttt) cc_final: 0.8141 (mttt) REVERT: n 255 ILE cc_start: 0.6984 (tt) cc_final: 0.6387 (tt) REVERT: n 393 MET cc_start: 0.6925 (mmt) cc_final: 0.6594 (ttt) REVERT: n 553 LYS cc_start: 0.8515 (mttm) cc_final: 0.8200 (mptt) REVERT: n 572 TYR cc_start: 0.8432 (t80) cc_final: 0.8095 (t80) REVERT: n 583 ASN cc_start: 0.7823 (m110) cc_final: 0.7455 (t0) REVERT: r 19 ASP cc_start: 0.7807 (p0) cc_final: 0.7166 (p0) REVERT: r 57 GLU cc_start: 0.8194 (mt-10) cc_final: 0.7971 (tm-30) REVERT: r 175 SER cc_start: 0.8384 (OUTLIER) cc_final: 0.7904 (t) REVERT: r 181 LYS cc_start: 0.8498 (mtmt) cc_final: 0.8218 (mtpp) REVERT: r 203 ASN cc_start: 0.8240 (t0) cc_final: 0.7663 (t0) REVERT: r 241 LYS cc_start: 0.6171 (tmmt) cc_final: 0.5963 (ttpp) REVERT: s 10 ARG cc_start: 0.8438 (OUTLIER) cc_final: 0.8149 (mtt180) REVERT: s 32 LYS cc_start: 0.7042 (mtpp) cc_final: 0.6684 (mttm) REVERT: s 35 LYS cc_start: 0.7005 (mttt) cc_final: 0.6415 (mttt) REVERT: t 59 GLU cc_start: 0.8581 (OUTLIER) cc_final: 0.8307 (mp0) REVERT: t 90 THR cc_start: 0.7049 (OUTLIER) cc_final: 0.6678 (p) REVERT: t 98 ASP cc_start: 0.7734 (m-30) cc_final: 0.6697 (t0) REVERT: t 157 ASN cc_start: 0.7184 (t0) cc_final: 0.6677 (p0) REVERT: t 161 LYS cc_start: 0.7604 (mtpt) cc_final: 0.6977 (mmmt) REVERT: t 184 TYR cc_start: 0.7710 (t80) cc_final: 0.7036 (t80) REVERT: y 8 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.6814 (mm-30) REVERT: y 18 LYS cc_start: 0.7355 (OUTLIER) cc_final: 0.6869 (ttmt) REVERT: y 127 GLU cc_start: 0.7572 (mt-10) cc_final: 0.7126 (tm-30) REVERT: y 138 PHE cc_start: 0.7476 (m-80) cc_final: 0.7170 (m-80) REVERT: y 153 SER cc_start: 0.8177 (t) cc_final: 0.7942 (p) REVERT: z 30 GLU cc_start: 0.7799 (tm-30) cc_final: 0.7155 (pt0) REVERT: p 277 ARG cc_start: 0.4402 (mtt180) cc_final: 0.4163 (mtp85) REVERT: p 403 TRP cc_start: 0.4944 (m100) cc_final: 0.4636 (m100) REVERT: p 411 MET cc_start: 0.7703 (mmm) cc_final: 0.7144 (mmp) REVERT: q 259 MET cc_start: 0.5862 (mtt) cc_final: 0.5497 (tmm) REVERT: q 281 ARG cc_start: 0.3395 (mtt180) cc_final: 0.2747 (ptt180) REVERT: q 319 THR cc_start: 0.7496 (m) cc_final: 0.7181 (p) REVERT: q 368 LYS cc_start: 0.5784 (mmmt) cc_final: 0.5352 (mmmt) REVERT: q 372 CYS cc_start: 0.6525 (m) cc_final: 0.5339 (t) REVERT: q 376 ASN cc_start: 0.7153 (t0) cc_final: 0.6843 (t0) REVERT: q 403 TYR cc_start: 0.5353 (m-10) cc_final: 0.5112 (m-10) REVERT: q 416 ASP cc_start: 0.5209 (OUTLIER) cc_final: 0.4916 (t0) REVERT: q 483 GLU cc_start: 0.5702 (mt-10) cc_final: 0.5387 (tt0) REVERT: q 490 ASP cc_start: 0.6535 (m-30) cc_final: 0.6186 (p0) REVERT: q 500 LYS cc_start: 0.7153 (mtpm) cc_final: 0.6605 (mtmm) REVERT: q 511 GLU cc_start: 0.5609 (mt-10) cc_final: 0.4803 (mt-10) REVERT: q 529 ARG cc_start: 0.6043 (mtt180) cc_final: 0.5134 (tpp-160) REVERT: q 531 TYR cc_start: 0.4902 (m-80) cc_final: 0.3901 (m-80) REVERT: q 548 LYS cc_start: 0.5421 (ttpp) cc_final: 0.4668 (tmtt) REVERT: u 24 ASN cc_start: 0.8748 (m110) cc_final: 0.8444 (m110) REVERT: u 107 PHE cc_start: 0.8374 (t80) cc_final: 0.8169 (t80) REVERT: v 6 LYS cc_start: 0.8678 (mttt) cc_final: 0.8057 (mtpp) REVERT: v 21 ASN cc_start: 0.7956 (p0) cc_final: 0.7728 (p0) REVERT: v 23 ASP cc_start: 0.8057 (m-30) cc_final: 0.7494 (m-30) REVERT: v 24 LYS cc_start: 0.8629 (mttt) cc_final: 0.8269 (mtmt) REVERT: v 164 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7293 (pt0) REVERT: w 99 ASP cc_start: 0.7002 (m-30) cc_final: 0.6755 (p0) REVERT: w 135 GLN cc_start: 0.7732 (tp-100) cc_final: 0.7463 (tp40) REVERT: w 152 VAL cc_start: 0.7521 (t) cc_final: 0.7281 (p) REVERT: w 153 ASN cc_start: 0.6961 (m110) cc_final: 0.6539 (t0) REVERT: w 217 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6964 (tm-30) REVERT: w 275 MET cc_start: 0.6699 (tpp) cc_final: 0.6119 (tpp) REVERT: w 291 LYS cc_start: 0.6971 (ptpp) cc_final: 0.6354 (tttt) REVERT: w 307 LEU cc_start: 0.6889 (mt) cc_final: 0.6640 (mt) REVERT: w 313 LYS cc_start: 0.8017 (mttt) cc_final: 0.7352 (ttpp) REVERT: w 317 MET cc_start: 0.7077 (ttp) cc_final: 0.6347 (tmm) REVERT: w 645 GLN cc_start: 0.6863 (OUTLIER) cc_final: 0.6586 (tm-30) REVERT: w 649 GLU cc_start: 0.8298 (tp30) cc_final: 0.7656 (tp30) REVERT: w 678 ASP cc_start: 0.7664 (OUTLIER) cc_final: 0.7152 (t0) REVERT: w 746 ARG cc_start: 0.7792 (mtt90) cc_final: 0.7252 (mtm180) REVERT: I 138 LYS cc_start: 0.6486 (mttt) cc_final: 0.5946 (tptt) REVERT: I 266 PHE cc_start: 0.4417 (p90) cc_final: 0.4058 (p90) REVERT: I 335 ASN cc_start: 0.6474 (m-40) cc_final: 0.6132 (m-40) REVERT: I 382 GLN cc_start: 0.7555 (mm-40) cc_final: 0.6907 (mt0) REVERT: I 563 GLU cc_start: 0.5867 (pm20) cc_final: 0.5422 (pt0) REVERT: J 197 ASN cc_start: 0.6815 (OUTLIER) cc_final: 0.6418 (p0) REVERT: J 212 TRP cc_start: 0.5671 (m100) cc_final: 0.5297 (m100) REVERT: J 219 GLU cc_start: 0.7970 (mm-30) cc_final: 0.7681 (mp0) REVERT: J 234 LYS cc_start: 0.6782 (ttmt) cc_final: 0.6574 (tptp) REVERT: J 242 ARG cc_start: 0.7248 (ttp-170) cc_final: 0.6884 (mtm180) REVERT: J 259 ASP cc_start: 0.7533 (m-30) cc_final: 0.7221 (m-30) REVERT: J 269 LYS cc_start: 0.7781 (mttp) cc_final: 0.7265 (tmtt) REVERT: J 291 LYS cc_start: 0.6561 (OUTLIER) cc_final: 0.5724 (tttm) REVERT: J 295 GLU cc_start: 0.7788 (mt-10) cc_final: 0.7162 (mp0) REVERT: E 4 GLN cc_start: 0.8405 (tp-100) cc_final: 0.8156 (tp-100) REVERT: E 8 LYS cc_start: 0.7682 (tptp) cc_final: 0.7296 (tmtt) REVERT: G 65 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8542 (mt) REVERT: G 112 GLU cc_start: 0.7423 (mm-30) cc_final: 0.7111 (tt0) REVERT: M 42 LYS cc_start: 0.8702 (mmmt) cc_final: 0.8462 (mmtp) REVERT: M 92 GLU cc_start: 0.8447 (mp0) cc_final: 0.8191 (mp0) outliers start: 429 outliers final: 302 residues processed: 1901 average time/residue: 1.1771 time to fit residues: 3892.5243 Evaluate side-chains 1867 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1529 time to evaluate : 7.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 21 ARG Chi-restraints excluded: chain L residue 57 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 85 LEU Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain N residue 11 GLN Chi-restraints excluded: chain N residue 34 ASN Chi-restraints excluded: chain N residue 96 ARG Chi-restraints excluded: chain N residue 113 LEU Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 72 LYS Chi-restraints excluded: chain Q residue 94 PHE Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 43 LYS Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 120 TYR Chi-restraints excluded: chain R residue 123 LEU Chi-restraints excluded: chain S residue 13 ARG Chi-restraints excluded: chain S residue 27 MET Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 169 SER Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 130 ARG Chi-restraints excluded: chain U residue 20 SER Chi-restraints excluded: chain U residue 23 THR Chi-restraints excluded: chain U residue 37 LEU Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain Z residue 103 GLN Chi-restraints excluded: chain c residue 18 ILE Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 38 ILE Chi-restraints excluded: chain e residue 47 ARG Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 3 GLU Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 49 ILE Chi-restraints excluded: chain f residue 72 THR Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 44 VAL Chi-restraints excluded: chain i residue 51 SER Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain O residue 87 MET Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 145 VAL Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 193 GLN Chi-restraints excluded: chain V residue 13 ILE Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 56 ARG Chi-restraints excluded: chain P residue 78 VAL Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 166 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 181 ARG Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 63 ILE Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 164 SER Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 338 LEU Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 60 THR Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 46 THR Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 57 VAL Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 171 ASP Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 51 ASP Chi-restraints excluded: chain A residue 73 GLN Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 106 ASN Chi-restraints excluded: chain A residue 121 ASP Chi-restraints excluded: chain A residue 133 SER Chi-restraints excluded: chain A residue 148 HIS Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 165 ASN Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 88 PHE Chi-restraints excluded: chain K residue 135 VAL Chi-restraints excluded: chain K residue 136 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 231 MET Chi-restraints excluded: chain K residue 244 LEU Chi-restraints excluded: chain K residue 253 TRP Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain m residue 140 ILE Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 145 ASP Chi-restraints excluded: chain m residue 190 ASP Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 263 LYS Chi-restraints excluded: chain m residue 329 LEU Chi-restraints excluded: chain m residue 365 ASN Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 457 ASP Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 475 THR Chi-restraints excluded: chain m residue 478 ILE Chi-restraints excluded: chain m residue 688 ILE Chi-restraints excluded: chain m residue 696 ILE Chi-restraints excluded: chain m residue 704 VAL Chi-restraints excluded: chain m residue 739 SER Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 806 THR Chi-restraints excluded: chain m residue 807 THR Chi-restraints excluded: chain D residue 274 ASP Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 342 ILE Chi-restraints excluded: chain D residue 365 ASP Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 436 ASN Chi-restraints excluded: chain D residue 457 HIS Chi-restraints excluded: chain D residue 465 ILE Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 72 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 129 THR Chi-restraints excluded: chain W residue 214 LYS Chi-restraints excluded: chain W residue 215 VAL Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain l residue 9 THR Chi-restraints excluded: chain l residue 99 ILE Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 51 LYS Chi-restraints excluded: chain b residue 70 ASN Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 125 CYS Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 214 LEU Chi-restraints excluded: chain b residue 217 GLN Chi-restraints excluded: chain b residue 221 THR Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain o residue 88 GLU Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 173 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 106 GLU Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 222 LEU Chi-restraints excluded: chain n residue 242 LEU Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 417 LEU Chi-restraints excluded: chain n residue 436 ILE Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain s residue 10 ARG Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 75 ILE Chi-restraints excluded: chain t residue 90 THR Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 151 LEU Chi-restraints excluded: chain t residue 194 VAL Chi-restraints excluded: chain t residue 231 ASP Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 18 LYS Chi-restraints excluded: chain y residue 50 HIS Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 94 ILE Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 211 THR Chi-restraints excluded: chain p residue 216 VAL Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 297 SER Chi-restraints excluded: chain p residue 323 ILE Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 372 ILE Chi-restraints excluded: chain p residue 409 SER Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain q residue 273 ILE Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 312 SER Chi-restraints excluded: chain q residue 323 LEU Chi-restraints excluded: chain q residue 370 THR Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 416 ASP Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 514 THR Chi-restraints excluded: chain q residue 532 TYR Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 164 GLU Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain v residue 214 ASP Chi-restraints excluded: chain w residue 36 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 136 SER Chi-restraints excluded: chain w residue 218 VAL Chi-restraints excluded: chain w residue 324 ILE Chi-restraints excluded: chain w residue 327 GLU Chi-restraints excluded: chain w residue 645 GLN Chi-restraints excluded: chain w residue 655 ILE Chi-restraints excluded: chain w residue 671 LEU Chi-restraints excluded: chain w residue 678 ASP Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 688 THR Chi-restraints excluded: chain w residue 725 ILE Chi-restraints excluded: chain w residue 729 ASN Chi-restraints excluded: chain w residue 748 VAL Chi-restraints excluded: chain w residue 819 VAL Chi-restraints excluded: chain w residue 827 GLN Chi-restraints excluded: chain I residue 150 GLU Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 246 VAL Chi-restraints excluded: chain I residue 310 ILE Chi-restraints excluded: chain I residue 333 VAL Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 483 ILE Chi-restraints excluded: chain I residue 486 THR Chi-restraints excluded: chain I residue 537 VAL Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 540 SER Chi-restraints excluded: chain I residue 575 CYS Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain J residue 197 ASN Chi-restraints excluded: chain J residue 210 LEU Chi-restraints excluded: chain J residue 250 SER Chi-restraints excluded: chain J residue 261 LEU Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 291 LYS Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 64 ILE Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 143 ILE Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 69 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 1131 optimal weight: 8.9990 chunk 132 optimal weight: 10.0000 chunk 668 optimal weight: 7.9990 chunk 857 optimal weight: 9.9990 chunk 664 optimal weight: 7.9990 chunk 987 optimal weight: 9.9990 chunk 655 optimal weight: 0.7980 chunk 1169 optimal weight: 10.0000 chunk 731 optimal weight: 10.0000 chunk 712 optimal weight: 5.9990 chunk 539 optimal weight: 10.0000 overall best weight: 6.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 123 GLN R 3 ASN ** S 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 122 HIS T 127 GLN f 88 ASN ** O 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 132 ASN h 20 GLN h 108 GLN ** F 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 200 ASN B 182 GLN B 184 ASN B 377 HIS C 5 GLN C 307 GLN ** A 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 159 ASN m 629 HIS ** m 730 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 166 GLN n 108 ASN n 144 ASN ** n 189 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** ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 211 GLN y 164 GLN ** p 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 42 GLN v 10 ASN v 29 ASN w 137 GLN w 729 ASN I 381 GLN ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 552 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 203 HIS J 221 GLN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8075 moved from start: 0.5544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.111 143081 Z= 0.437 Angle : 0.788 16.943 206125 Z= 0.398 Chirality : 0.047 0.344 25289 Planarity : 0.006 0.068 16131 Dihedral : 23.106 179.861 52141 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 14.33 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.12 % Favored : 91.77 % Rotamer: Outliers : 5.95 % Allowed : 20.57 % Favored : 73.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.26 % Twisted General : 0.04 % 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: -1.45 (0.08), residues: 9511 helix: 0.06 (0.08), residues: 3595 sheet: -1.41 (0.13), residues: 1392 loop : -1.63 (0.09), residues: 4524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP b 427 HIS 0.015 0.002 HIS A 148 PHE 0.030 0.003 PHE t 160 TYR 0.052 0.003 TYR A 149 ARG 0.017 0.001 ARG A 142 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2065 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 1565 time to evaluate : 7.973 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: L 45 LYS cc_start: 0.8537 (tmmt) cc_final: 0.7889 (tptp) REVERT: L 64 LYS cc_start: 0.8558 (tttt) cc_final: 0.8213 (tttm) REVERT: N 11 GLN cc_start: 0.8525 (OUTLIER) cc_final: 0.7764 (mp-120) REVERT: N 143 ARG cc_start: 0.8748 (mtp85) cc_final: 0.8502 (mtt180) REVERT: R 133 LYS cc_start: 0.8536 (mttt) cc_final: 0.8074 (mmmt) REVERT: S 13 ARG cc_start: 0.6799 (OUTLIER) cc_final: 0.6446 (ptp90) REVERT: S 80 ARG cc_start: 0.5905 (ptm160) cc_final: 0.5698 (ptt180) REVERT: S 134 ASP cc_start: 0.7635 (t0) cc_final: 0.7147 (t0) REVERT: S 136 LYS cc_start: 0.8155 (mttt) cc_final: 0.7679 (mmtp) REVERT: S 142 GLN cc_start: 0.9046 (tt0) cc_final: 0.8844 (tt0) REVERT: T 104 GLU cc_start: 0.4636 (pp20) cc_final: 0.3518 (tt0) REVERT: T 149 GLN cc_start: 0.6712 (tp40) cc_final: 0.6423 (tp40) REVERT: U 27 VAL cc_start: 0.6986 (m) cc_final: 0.6718 (p) REVERT: Z 27 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.7810 (ptmt) REVERT: Z 77 TYR cc_start: 0.8784 (m-80) cc_final: 0.8185 (m-80) REVERT: c 13 LYS cc_start: 0.6781 (mttt) cc_final: 0.6470 (mmtt) REVERT: c 61 MET cc_start: 0.8678 (tmm) cc_final: 0.8252 (ppp) REVERT: d 38 LYS cc_start: 0.8633 (tmtt) cc_final: 0.8277 (ttmm) REVERT: d 48 ASP cc_start: 0.7715 (t70) cc_final: 0.7092 (t70) REVERT: d 107 VAL cc_start: 0.8497 (t) cc_final: 0.8248 (m) REVERT: e 24 ARG cc_start: 0.8043 (tpp80) cc_final: 0.7709 (ttt90) REVERT: e 26 HIS cc_start: 0.8341 (t-90) cc_final: 0.8085 (t70) REVERT: e 40 SER cc_start: 0.8937 (t) cc_final: 0.8331 (p) REVERT: e 47 ARG cc_start: 0.8122 (OUTLIER) cc_final: 0.7743 (ttp-170) REVERT: e 80 LYS cc_start: 0.8718 (ttmt) cc_final: 0.8078 (tppt) REVERT: f 3 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7359 (mp0) REVERT: f 48 ARG cc_start: 0.8587 (mmm-85) cc_final: 0.8132 (mmt90) REVERT: g 62 TYR cc_start: 0.8841 (m-80) cc_final: 0.8580 (m-80) REVERT: g 91 ARG cc_start: 0.8392 (ttm110) cc_final: 0.7902 (mtp85) REVERT: g 97 GLU cc_start: 0.8237 (mm-30) cc_final: 0.8014 (mm-30) REVERT: g 98 GLN cc_start: 0.7073 (OUTLIER) cc_final: 0.6472 (mp10) REVERT: g 102 LYS cc_start: 0.8203 (mmmt) cc_final: 0.7676 (mtmt) REVERT: g 110 GLU cc_start: 0.8575 (pt0) cc_final: 0.8309 (pp20) REVERT: i 84 LYS cc_start: 0.8572 (OUTLIER) cc_final: 0.8292 (mtpt) REVERT: i 90 MET cc_start: 0.8423 (mmt) cc_final: 0.8077 (mmt) REVERT: i 92 ASN cc_start: 0.8180 (m-40) cc_final: 0.7642 (t0) REVERT: k 3 ARG cc_start: 0.8079 (ttm170) cc_final: 0.7077 (mpt180) REVERT: k 7 ASP cc_start: 0.7006 (m-30) cc_final: 0.6679 (m-30) REVERT: k 67 GLN cc_start: 0.7757 (OUTLIER) cc_final: 0.7432 (mp10) REVERT: O 156 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8862 (mt) REVERT: V 10 LYS cc_start: 0.7344 (tttt) cc_final: 0.7006 (tptt) REVERT: V 32 ARG cc_start: 0.6224 (tpt170) cc_final: 0.4922 (mmm160) REVERT: V 64 LYS cc_start: 0.7865 (tttm) cc_final: 0.7580 (tttt) REVERT: V 93 LEU cc_start: 0.8223 (OUTLIER) cc_final: 0.7999 (pt) REVERT: V 121 GLU cc_start: 0.7813 (mp0) cc_final: 0.7603 (mp0) REVERT: P 56 ARG cc_start: 0.8389 (OUTLIER) cc_final: 0.7906 (mtt180) REVERT: P 89 LYS cc_start: 0.8610 (mtpt) cc_final: 0.8405 (mtpp) REVERT: P 96 GLN cc_start: 0.7959 (tm-30) cc_final: 0.7470 (tm-30) REVERT: P 103 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7784 (mm-30) REVERT: X 73 MET cc_start: 0.7975 (mmm) cc_final: 0.7580 (mpp) REVERT: Y 87 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7115 (tttm) REVERT: h 43 LYS cc_start: 0.8548 (mtmm) cc_final: 0.8114 (tptt) REVERT: F 74 SER cc_start: 0.8561 (m) cc_final: 0.8069 (p) REVERT: F 93 ASN cc_start: 0.8743 (OUTLIER) cc_final: 0.8452 (m110) REVERT: F 104 GLN cc_start: 0.8155 (mt0) cc_final: 0.7798 (mm-40) REVERT: F 221 LYS cc_start: 0.8541 (mttt) cc_final: 0.8327 (mtmt) REVERT: B 19 ARG cc_start: 0.7558 (ttp-110) cc_final: 0.7300 (mtt-85) REVERT: B 39 LYS cc_start: 0.7503 (mmtt) cc_final: 0.7229 (mmmt) REVERT: B 137 TYR cc_start: 0.6813 (t80) cc_final: 0.6552 (t80) REVERT: B 218 ILE cc_start: 0.8618 (OUTLIER) cc_final: 0.8277 (pp) REVERT: B 291 GLU cc_start: 0.7697 (mp0) cc_final: 0.7458 (mp0) REVERT: B 297 SER cc_start: 0.8052 (t) cc_final: 0.7773 (p) REVERT: C 14 GLU cc_start: 0.7693 (mt-10) cc_final: 0.7023 (mm-30) REVERT: C 18 ASN cc_start: 0.7650 (t0) cc_final: 0.7054 (p0) REVERT: C 141 ARG cc_start: 0.8726 (OUTLIER) cc_final: 0.7390 (mtt-85) REVERT: C 194 TYR cc_start: 0.8812 (OUTLIER) cc_final: 0.8582 (p90) REVERT: C 227 THR cc_start: 0.9130 (OUTLIER) cc_final: 0.8926 (p) REVERT: H 1 MET cc_start: 0.7348 (tmm) cc_final: 0.6915 (tmm) REVERT: H 26 LYS cc_start: 0.7581 (OUTLIER) cc_final: 0.7375 (ttpp) REVERT: H 180 TYR cc_start: 0.8797 (m-80) cc_final: 0.8375 (m-80) REVERT: A 144 GLU cc_start: 0.6948 (mp0) cc_final: 0.6682 (mm-30) REVERT: A 150 GLN cc_start: 0.7662 (tp40) cc_final: 0.7425 (tp40) REVERT: A 167 ARG cc_start: 0.7298 (mtt180) cc_final: 0.6994 (mtt-85) REVERT: A 174 ASP cc_start: 0.8472 (t70) cc_final: 0.7961 (t0) REVERT: A 238 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7558 (pm20) REVERT: K 46 LYS cc_start: 0.7708 (ttpt) cc_final: 0.7075 (mmmt) REVERT: K 70 ASP cc_start: 0.6971 (p0) cc_final: 0.5879 (t0) REVERT: K 130 SER cc_start: 0.7594 (p) cc_final: 0.7345 (t) REVERT: K 215 LYS cc_start: 0.7259 (tptt) cc_final: 0.6802 (mttt) REVERT: K 254 LEU cc_start: 0.4670 (OUTLIER) cc_final: 0.4257 (mt) REVERT: m 190 ASP cc_start: 0.6872 (OUTLIER) cc_final: 0.6355 (t0) REVERT: m 206 LEU cc_start: 0.6440 (mm) cc_final: 0.6097 (mt) REVERT: m 220 GLU cc_start: 0.7431 (mt-10) cc_final: 0.7015 (mp0) REVERT: m 231 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7969 (pt0) REVERT: m 234 ASP cc_start: 0.7490 (t0) cc_final: 0.7096 (t70) REVERT: m 241 GLU cc_start: 0.7517 (mp0) cc_final: 0.7278 (mp0) REVERT: m 252 GLU cc_start: 0.7363 (OUTLIER) cc_final: 0.7097 (mt-10) REVERT: m 254 MET cc_start: 0.6137 (ttt) cc_final: 0.5268 (mtm) REVERT: m 277 MET cc_start: 0.8243 (OUTLIER) cc_final: 0.7248 (mpp) REVERT: m 295 LYS cc_start: 0.8199 (mttt) cc_final: 0.7736 (mmmt) REVERT: m 299 GLU cc_start: 0.7720 (mt-10) cc_final: 0.7325 (mt-10) REVERT: m 389 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7933 (mm-30) REVERT: m 530 ILE cc_start: 0.6238 (tt) cc_final: 0.6029 (pt) REVERT: m 669 GLN cc_start: 0.7009 (mp10) cc_final: 0.6760 (mp10) REVERT: m 800 ASN cc_start: 0.7860 (m-40) cc_final: 0.7272 (m-40) REVERT: D 313 ASP cc_start: 0.6811 (m-30) cc_final: 0.6300 (t0) REVERT: D 330 ASN cc_start: 0.7507 (m110) cc_final: 0.7046 (p0) REVERT: D 434 LYS cc_start: 0.7903 (mtpt) cc_final: 0.7525 (mmtm) REVERT: D 467 LYS cc_start: 0.7723 (pttt) cc_final: 0.7422 (mptt) REVERT: W 41 TRP cc_start: 0.6632 (m100) cc_final: 0.6344 (m100) REVERT: W 85 TYR cc_start: 0.6369 (t80) cc_final: 0.6164 (t80) REVERT: W 196 ASP cc_start: 0.8333 (t70) cc_final: 0.7612 (m-30) REVERT: W 220 TYR cc_start: 0.4634 (t80) cc_final: 0.4317 (t80) REVERT: l 2 ARG cc_start: 0.6802 (ptt90) cc_final: 0.5550 (ptp-170) REVERT: l 30 ASN cc_start: 0.6482 (m110) cc_final: 0.5947 (m110) REVERT: l 43 ARG cc_start: 0.6743 (OUTLIER) cc_final: 0.6017 (ttm-80) REVERT: l 78 LYS cc_start: 0.7406 (pttt) cc_final: 0.7199 (ptmm) REVERT: l 91 LYS cc_start: 0.8184 (mmtm) cc_final: 0.7871 (tttt) REVERT: l 96 LYS cc_start: 0.7448 (ptpt) cc_final: 0.7078 (mtmm) REVERT: l 100 LYS cc_start: 0.7256 (mtpp) cc_final: 0.7053 (mmmt) REVERT: l 115 LYS cc_start: 0.6465 (tptm) cc_final: 0.5385 (tmtt) REVERT: l 136 MET cc_start: 0.4993 (mmm) cc_final: 0.3671 (tpt) REVERT: b 39 ILE cc_start: 0.7427 (OUTLIER) cc_final: 0.7098 (mt) REVERT: b 62 GLU cc_start: 0.8039 (mm-30) cc_final: 0.7783 (mm-30) REVERT: b 73 ASP cc_start: 0.7712 (m-30) cc_final: 0.6895 (t0) REVERT: b 125 CYS cc_start: 0.8414 (OUTLIER) cc_final: 0.8171 (m) REVERT: b 151 GLU cc_start: 0.7319 (tp30) cc_final: 0.6720 (tp30) REVERT: b 214 LEU cc_start: 0.7317 (OUTLIER) cc_final: 0.6873 (tp) REVERT: b 232 MET cc_start: 0.2884 (mtt) cc_final: 0.1086 (mpp) REVERT: b 278 PHE cc_start: 0.7246 (p90) cc_final: 0.6708 (p90) REVERT: b 380 GLU cc_start: 0.7439 (pt0) cc_final: 0.6405 (tm-30) REVERT: b 414 VAL cc_start: 0.8229 (t) cc_final: 0.7985 (m) REVERT: b 419 LYS cc_start: 0.7299 (mptt) cc_final: 0.6311 (tppt) REVERT: b 432 MET cc_start: 0.7682 (tpt) cc_final: 0.7356 (tpt) REVERT: b 445 LEU cc_start: 0.7061 (OUTLIER) cc_final: 0.6745 (mp) REVERT: o 116 ASP cc_start: 0.7643 (p0) cc_final: 0.6947 (p0) REVERT: o 180 LYS cc_start: 0.8611 (mtmt) cc_final: 0.8013 (mtpt) REVERT: o 182 ARG cc_start: 0.6713 (ttp80) cc_final: 0.5650 (tpt170) REVERT: n 26 GLN cc_start: 0.8963 (mt0) cc_final: 0.8734 (mt0) REVERT: n 31 ASP cc_start: 0.8284 (m-30) cc_final: 0.7776 (m-30) REVERT: n 196 GLU cc_start: 0.7497 (pp20) cc_final: 0.7114 (pp20) REVERT: n 252 LYS cc_start: 0.7583 (mttt) cc_final: 0.7196 (mmmt) REVERT: n 254 LYS cc_start: 0.8380 (mttt) cc_final: 0.7838 (pttp) REVERT: n 255 ILE cc_start: 0.6976 (tt) cc_final: 0.6271 (mt) REVERT: n 583 ASN cc_start: 0.7947 (m110) cc_final: 0.7436 (t0) REVERT: r 6 TYR cc_start: 0.7932 (p90) cc_final: 0.7583 (p90) REVERT: r 57 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7872 (tm-30) REVERT: r 175 SER cc_start: 0.8414 (OUTLIER) cc_final: 0.7975 (t) REVERT: r 181 LYS cc_start: 0.8639 (mtmt) cc_final: 0.8306 (mttm) REVERT: s 32 LYS cc_start: 0.7069 (mtpp) cc_final: 0.6763 (mttm) REVERT: s 35 LYS cc_start: 0.6758 (mttt) cc_final: 0.6197 (mttt) REVERT: t 34 GLN cc_start: 0.8742 (mm-40) cc_final: 0.8535 (mm-40) REVERT: t 59 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.8416 (mp0) REVERT: t 90 THR cc_start: 0.7348 (OUTLIER) cc_final: 0.7026 (p) REVERT: t 98 ASP cc_start: 0.7786 (m-30) cc_final: 0.7069 (m-30) REVERT: t 128 LEU cc_start: 0.7354 (mt) cc_final: 0.6351 (pt) REVERT: t 157 ASN cc_start: 0.7108 (t0) cc_final: 0.6681 (p0) REVERT: t 161 LYS cc_start: 0.7571 (mtpt) cc_final: 0.7006 (mmmt) REVERT: t 184 TYR cc_start: 0.7886 (t80) cc_final: 0.7407 (t80) REVERT: t 193 TYR cc_start: 0.8262 (m-80) cc_final: 0.7958 (m-80) REVERT: y 8 GLU cc_start: 0.8316 (OUTLIER) cc_final: 0.6842 (mm-30) REVERT: y 18 LYS cc_start: 0.7851 (OUTLIER) cc_final: 0.7582 (ttmm) REVERT: y 127 GLU cc_start: 0.7607 (mt-10) cc_final: 0.7301 (tm-30) REVERT: y 131 ASP cc_start: 0.7729 (m-30) cc_final: 0.6894 (m-30) REVERT: y 138 PHE cc_start: 0.7278 (m-80) cc_final: 0.7016 (m-80) REVERT: y 164 GLN cc_start: 0.7686 (OUTLIER) cc_final: 0.7371 (mm110) REVERT: z 30 GLU cc_start: 0.7819 (tm-30) cc_final: 0.7043 (pt0) REVERT: p 277 ARG cc_start: 0.4636 (mtt180) cc_final: 0.4344 (mtp85) REVERT: p 403 TRP cc_start: 0.4921 (m100) cc_final: 0.4547 (m100) REVERT: p 406 ARG cc_start: 0.6416 (OUTLIER) cc_final: 0.6115 (mtt180) REVERT: p 411 MET cc_start: 0.7834 (mmm) cc_final: 0.7154 (mmp) REVERT: q 248 LYS cc_start: 0.6459 (mtpt) cc_final: 0.5793 (tttp) REVERT: q 281 ARG cc_start: 0.3553 (mtt180) cc_final: 0.2814 (ptt180) REVERT: q 283 ARG cc_start: 0.7233 (mmm-85) cc_final: 0.7023 (tpt170) REVERT: q 319 THR cc_start: 0.7668 (m) cc_final: 0.7316 (p) REVERT: q 330 GLN cc_start: 0.6402 (mt0) cc_final: 0.5683 (pt0) REVERT: q 368 LYS cc_start: 0.5640 (mmmt) cc_final: 0.5356 (mmmt) REVERT: q 372 CYS cc_start: 0.6734 (m) cc_final: 0.5398 (t) REVERT: q 416 ASP cc_start: 0.5585 (OUTLIER) cc_final: 0.5231 (t0) REVERT: q 483 GLU cc_start: 0.5858 (mt-10) cc_final: 0.5484 (tt0) REVERT: q 490 ASP cc_start: 0.6612 (m-30) cc_final: 0.6249 (p0) REVERT: q 500 LYS cc_start: 0.7067 (mtpm) cc_final: 0.6749 (mtmm) REVERT: q 511 GLU cc_start: 0.5922 (mt-10) cc_final: 0.5192 (mt-10) REVERT: q 520 LYS cc_start: 0.6452 (mttt) cc_final: 0.6147 (mmtt) REVERT: q 529 ARG cc_start: 0.6042 (mtt180) cc_final: 0.5291 (tpp-160) REVERT: q 548 LYS cc_start: 0.5718 (ttpp) cc_final: 0.4716 (tmtt) REVERT: u 24 ASN cc_start: 0.8671 (m110) cc_final: 0.8422 (m110) REVERT: u 107 PHE cc_start: 0.8549 (t80) cc_final: 0.8284 (t80) REVERT: v 6 LYS cc_start: 0.8508 (mttt) cc_final: 0.7910 (mtpp) REVERT: v 23 ASP cc_start: 0.7994 (m-30) cc_final: 0.7407 (m-30) REVERT: v 24 LYS cc_start: 0.8753 (mttt) cc_final: 0.8385 (mtpt) REVERT: v 29 ASN cc_start: 0.7586 (m110) cc_final: 0.7304 (m-40) REVERT: v 164 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7826 (pt0) REVERT: w 38 GLU cc_start: 0.7523 (tt0) cc_final: 0.7208 (tt0) REVERT: w 99 ASP cc_start: 0.6926 (m-30) cc_final: 0.6693 (p0) REVERT: w 152 VAL cc_start: 0.7541 (t) cc_final: 0.7306 (p) REVERT: w 312 LYS cc_start: 0.5734 (tttt) cc_final: 0.5496 (mmtp) REVERT: w 313 LYS cc_start: 0.8148 (mttt) cc_final: 0.7404 (tmmt) REVERT: w 315 PHE cc_start: 0.4962 (OUTLIER) cc_final: 0.4724 (m-10) REVERT: w 317 MET cc_start: 0.7403 (ttp) cc_final: 0.7055 (tmm) REVERT: w 649 GLU cc_start: 0.8219 (tp30) cc_final: 0.7594 (tp30) REVERT: w 744 ARG cc_start: 0.8147 (tpt170) cc_final: 0.7931 (tpt170) REVERT: w 746 ARG cc_start: 0.7829 (mtt90) cc_final: 0.7223 (mtm180) REVERT: w 827 GLN cc_start: 0.8256 (OUTLIER) cc_final: 0.7006 (mp10) REVERT: I 266 PHE cc_start: 0.4681 (p90) cc_final: 0.4093 (p90) REVERT: I 316 ARG cc_start: 0.7075 (ttm110) cc_final: 0.6670 (mtm110) REVERT: I 433 LEU cc_start: 0.7711 (OUTLIER) cc_final: 0.7327 (mt) REVERT: I 563 GLU cc_start: 0.5858 (pm20) cc_final: 0.5379 (pt0) REVERT: J 197 ASN cc_start: 0.7123 (OUTLIER) cc_final: 0.6633 (p0) REVERT: J 219 GLU cc_start: 0.8083 (mm-30) cc_final: 0.7816 (mp0) REVERT: J 249 GLN cc_start: 0.7984 (OUTLIER) cc_final: 0.7115 (tm130) REVERT: J 259 ASP cc_start: 0.7699 (m-30) cc_final: 0.7380 (m-30) REVERT: J 269 LYS cc_start: 0.8000 (mttp) cc_final: 0.7395 (tmtt) REVERT: J 274 TYR cc_start: 0.5825 (OUTLIER) cc_final: 0.5501 (p90) REVERT: J 303 GLU cc_start: 0.4878 (mt-10) cc_final: 0.4581 (pt0) REVERT: E 8 LYS cc_start: 0.7854 (tptp) cc_final: 0.7315 (tptp) REVERT: E 167 ASN cc_start: 0.8361 (m-40) cc_final: 0.8063 (m110) REVERT: G 65 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8504 (mt) REVERT: M 42 LYS cc_start: 0.8677 (mmmt) cc_final: 0.8439 (mmtp) REVERT: M 92 GLU cc_start: 0.8415 (mp0) cc_final: 0.8070 (mp0) outliers start: 500 outliers final: 345 residues processed: 1898 average time/residue: 1.2564 time to fit residues: 4163.5699 Evaluate side-chains 1852 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 388 poor density : 1464 time to evaluate : 7.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain N residue 11 GLN Chi-restraints excluded: chain N residue 34 ASN Chi-restraints excluded: chain N residue 113 LEU Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 123 THR Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 3 ASN Chi-restraints excluded: chain R residue 25 ASP Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain S residue 13 ARG Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain S residue 123 ILE Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 169 SER Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 130 ARG Chi-restraints excluded: chain U residue 20 SER Chi-restraints excluded: chain U residue 23 THR Chi-restraints excluded: chain U residue 37 LEU Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain Z residue 27 LYS Chi-restraints excluded: chain Z residue 30 ASP Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 103 GLN Chi-restraints excluded: chain Z residue 123 GLN Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain d residue 41 LYS Chi-restraints excluded: chain d residue 46 THR Chi-restraints excluded: chain d residue 47 ASP Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 10 VAL Chi-restraints excluded: chain e residue 38 ILE Chi-restraints excluded: chain e residue 47 ARG 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 3 GLU Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 47 CYS Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 44 VAL Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain i residue 93 ILE Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain k residue 5 ILE Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain k residue 67 GLN Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain O residue 87 MET Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 145 VAL Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain V residue 13 ILE Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 41 LEU Chi-restraints excluded: chain P residue 56 ARG Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 78 VAL Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 166 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 181 ARG Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 68 THR Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 ASP Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain Y residue 29 VAL Chi-restraints excluded: chain Y residue 37 LYS Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain Y residue 87 LYS Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 93 ASN Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 377 HIS Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 59 GLN Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 194 TYR Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 283 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 312 VAL Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 41 ILE Chi-restraints excluded: chain H residue 46 THR Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 171 ASP Chi-restraints excluded: chain A residue 28 MET Chi-restraints excluded: chain A residue 31 GLN Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 106 ASN Chi-restraints excluded: chain A residue 148 HIS Chi-restraints excluded: chain A residue 160 PHE Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 182 VAL Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 86 LYS Chi-restraints excluded: chain K residue 135 VAL Chi-restraints excluded: chain K residue 136 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 208 SER Chi-restraints excluded: chain K residue 231 MET Chi-restraints excluded: chain K residue 253 TRP Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain m residue 140 ILE Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 145 ASP Chi-restraints excluded: chain m residue 190 ASP Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 252 GLU Chi-restraints excluded: chain m residue 277 MET Chi-restraints excluded: chain m residue 333 THR Chi-restraints excluded: chain m residue 365 ASN Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 422 LEU Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 457 ASP Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 475 THR Chi-restraints excluded: chain m residue 478 ILE Chi-restraints excluded: chain m residue 596 THR Chi-restraints excluded: chain m residue 653 GLN Chi-restraints excluded: chain m residue 688 ILE Chi-restraints excluded: chain m residue 696 ILE Chi-restraints excluded: chain m residue 704 VAL Chi-restraints excluded: chain m residue 739 SER Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 771 THR Chi-restraints excluded: chain m residue 785 ILE Chi-restraints excluded: chain m residue 806 THR Chi-restraints excluded: chain m residue 807 THR Chi-restraints excluded: chain D residue 274 ASP Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 301 SER Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 342 ILE Chi-restraints excluded: chain D residue 346 THR Chi-restraints excluded: chain D residue 359 ASP Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 457 HIS Chi-restraints excluded: chain D residue 465 ILE Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 72 VAL Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 214 LYS Chi-restraints excluded: chain W residue 215 VAL Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain l residue 9 THR Chi-restraints excluded: chain l residue 28 VAL Chi-restraints excluded: chain l residue 43 ARG Chi-restraints excluded: chain l residue 84 THR Chi-restraints excluded: chain l residue 99 ILE Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 51 LYS Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 125 CYS Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 214 LEU Chi-restraints excluded: chain b residue 217 GLN Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 327 ASN Chi-restraints excluded: chain b residue 401 ASP Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain b residue 421 LEU Chi-restraints excluded: chain b residue 445 LEU Chi-restraints excluded: chain o residue 88 GLU Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 173 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain o residue 185 VAL Chi-restraints excluded: chain o residue 200 MET Chi-restraints excluded: chain o residue 208 ILE Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 70 TYR Chi-restraints excluded: chain n residue 72 MET Chi-restraints excluded: chain n residue 106 GLU Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 149 ASN Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain n residue 222 LEU Chi-restraints excluded: chain n residue 242 LEU Chi-restraints excluded: chain n residue 352 TYR Chi-restraints excluded: chain n residue 353 ASP Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 417 LEU Chi-restraints excluded: chain n residue 436 ILE Chi-restraints excluded: chain n residue 442 VAL Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 36 SER Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 75 ILE Chi-restraints excluded: chain t residue 90 THR Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 263 VAL Chi-restraints excluded: chain t residue 268 LEU Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain t residue 312 VAL Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 18 LYS Chi-restraints excluded: chain y residue 50 HIS Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 94 ILE Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 164 GLN Chi-restraints excluded: chain y residue 206 THR Chi-restraints excluded: chain y residue 211 THR Chi-restraints excluded: chain p residue 104 ASP Chi-restraints excluded: chain p residue 117 HIS Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 293 VAL Chi-restraints excluded: chain p residue 323 ILE Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 372 ILE Chi-restraints excluded: chain p residue 406 ARG Chi-restraints excluded: chain p residue 409 SER Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain p residue 440 ILE Chi-restraints excluded: chain q residue 273 ILE Chi-restraints excluded: chain q residue 274 ARG Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 312 SER Chi-restraints excluded: chain q residue 323 LEU Chi-restraints excluded: chain q residue 370 THR Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 416 ASP Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 514 THR Chi-restraints excluded: chain q residue 532 TYR Chi-restraints excluded: chain q residue 543 VAL Chi-restraints excluded: chain q residue 549 ILE Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 156 THR Chi-restraints excluded: chain v residue 164 GLU Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain v residue 214 ASP Chi-restraints excluded: chain w residue 34 ILE Chi-restraints excluded: chain w residue 36 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 136 SER Chi-restraints excluded: chain w residue 218 VAL Chi-restraints excluded: chain w residue 304 ILE Chi-restraints excluded: chain w residue 315 PHE Chi-restraints excluded: chain w residue 324 ILE Chi-restraints excluded: chain w residue 327 GLU Chi-restraints excluded: chain w residue 328 ILE Chi-restraints excluded: chain w residue 655 ILE Chi-restraints excluded: chain w residue 659 THR Chi-restraints excluded: chain w residue 671 LEU Chi-restraints excluded: chain w residue 682 GLU Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 688 THR Chi-restraints excluded: chain w residue 691 ASP Chi-restraints excluded: chain w residue 725 ILE Chi-restraints excluded: chain w residue 748 VAL Chi-restraints excluded: chain w residue 801 ARG Chi-restraints excluded: chain w residue 819 VAL Chi-restraints excluded: chain w residue 827 GLN Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 246 VAL Chi-restraints excluded: chain I residue 250 ILE Chi-restraints excluded: chain I residue 333 VAL Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 433 LEU Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 456 ILE Chi-restraints excluded: chain I residue 486 THR Chi-restraints excluded: chain I residue 537 VAL Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 540 SER Chi-restraints excluded: chain I residue 541 THR Chi-restraints excluded: chain I residue 575 CYS Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain J residue 197 ASN Chi-restraints excluded: chain J residue 210 LEU Chi-restraints excluded: chain J residue 249 GLN Chi-restraints excluded: chain J residue 250 SER Chi-restraints excluded: chain J residue 261 LEU Chi-restraints excluded: chain J residue 274 TYR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain E residue 164 SER Chi-restraints excluded: chain G residue 64 ILE Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain G residue 207 ASP Chi-restraints excluded: chain M residue 5 SER Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 69 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 723 optimal weight: 0.5980 chunk 466 optimal weight: 5.9990 chunk 698 optimal weight: 1.9990 chunk 352 optimal weight: 9.9990 chunk 229 optimal weight: 20.0000 chunk 226 optimal weight: 10.0000 chunk 743 optimal weight: 0.0570 chunk 796 optimal weight: 10.0000 chunk 578 optimal weight: 6.9990 chunk 108 optimal weight: 20.0000 chunk 918 optimal weight: 3.9990 overall best weight: 2.5304 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** N 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 123 GLN Q 45 ASN f 88 ASN g 33 GLN g 98 GLN h 20 GLN h 108 GLN ** F 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 200 ASN B 182 GLN B 184 ASN B 377 HIS C 59 GLN ** H 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 50 GLN ** A 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 148 HIS ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 84 ASN ** K 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 247 HIS m 159 ASN ** D 323 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 426 GLN W 205 GLN ** l 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 108 ASN n 144 ASN n 208 ASN n 437 ASN ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 242 HIS t 291 GLN y 164 GLN ** p 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 330 GLN v 10 ASN ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 552 HIS J 221 GLN G 77 GLN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8006 moved from start: 0.5669 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 143081 Z= 0.213 Angle : 0.642 15.677 206125 Z= 0.324 Chirality : 0.039 0.276 25289 Planarity : 0.004 0.067 16131 Dihedral : 23.073 179.739 52134 Min Nonbonded Distance : 1.882 Molprobity Statistics. All-atom Clashscore : 12.87 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.20 % Favored : 93.68 % Rotamer: Outliers : 4.61 % Allowed : 22.59 % Favored : 72.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.12 (0.08), residues: 9511 helix: 0.41 (0.09), residues: 3598 sheet: -1.25 (0.14), residues: 1392 loop : -1.51 (0.09), residues: 4521 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP M 85 HIS 0.028 0.001 HIS B 377 PHE 0.020 0.002 PHE F 229 TYR 0.026 0.002 TYR R 120 ARG 0.028 0.001 ARG t 297 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1967 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 388 poor density : 1579 time to evaluate : 8.041 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: L 45 LYS cc_start: 0.8491 (tmmt) cc_final: 0.7846 (tptp) REVERT: L 64 LYS cc_start: 0.8366 (tttt) cc_final: 0.8001 (tttm) REVERT: N 11 GLN cc_start: 0.8355 (OUTLIER) cc_final: 0.8123 (mm110) REVERT: N 143 ARG cc_start: 0.8734 (mtp85) cc_final: 0.8494 (mtt180) REVERT: R 22 VAL cc_start: 0.8590 (m) cc_final: 0.8389 (t) REVERT: R 108 LYS cc_start: 0.7872 (mtpt) cc_final: 0.7659 (ttmt) REVERT: R 133 LYS cc_start: 0.8534 (mttt) cc_final: 0.8022 (mmmt) REVERT: S 13 ARG cc_start: 0.6550 (OUTLIER) cc_final: 0.6348 (ptm160) REVERT: S 134 ASP cc_start: 0.7574 (t0) cc_final: 0.7025 (t0) REVERT: S 136 LYS cc_start: 0.8127 (mttt) cc_final: 0.7657 (mmtp) REVERT: S 142 GLN cc_start: 0.9005 (tt0) cc_final: 0.8744 (tt0) REVERT: T 104 GLU cc_start: 0.4728 (pp20) cc_final: 0.3607 (tt0) REVERT: T 149 GLN cc_start: 0.6834 (tp40) cc_final: 0.6559 (tp40) REVERT: c 13 LYS cc_start: 0.6929 (mttt) cc_final: 0.6481 (mmtt) REVERT: c 38 LYS cc_start: 0.7593 (mtpp) cc_final: 0.7249 (mmtp) REVERT: c 61 MET cc_start: 0.8682 (tmm) cc_final: 0.8259 (ppp) REVERT: d 38 LYS cc_start: 0.8626 (tmtt) cc_final: 0.8202 (mtmm) REVERT: d 48 ASP cc_start: 0.7769 (t70) cc_final: 0.7190 (t70) REVERT: d 90 PHE cc_start: 0.8215 (p90) cc_final: 0.7409 (p90) REVERT: d 107 VAL cc_start: 0.8501 (t) cc_final: 0.8278 (m) REVERT: e 24 ARG cc_start: 0.8066 (tpp80) cc_final: 0.7739 (ttt90) REVERT: e 26 HIS cc_start: 0.8387 (t-90) cc_final: 0.8173 (t70) REVERT: e 40 SER cc_start: 0.8950 (t) cc_final: 0.8338 (p) REVERT: e 47 ARG cc_start: 0.8075 (OUTLIER) cc_final: 0.7610 (ttp-170) REVERT: e 80 LYS cc_start: 0.8648 (ttmt) cc_final: 0.8054 (tppt) REVERT: f 3 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.7326 (mp0) REVERT: f 48 ARG cc_start: 0.8549 (mmm-85) cc_final: 0.8160 (mmt90) REVERT: g 62 TYR cc_start: 0.8807 (m-80) cc_final: 0.8555 (m-80) REVERT: g 91 ARG cc_start: 0.8315 (ttm110) cc_final: 0.7753 (mtp85) REVERT: g 98 GLN cc_start: 0.6883 (OUTLIER) cc_final: 0.6328 (mp10) REVERT: g 102 LYS cc_start: 0.8100 (mmmt) cc_final: 0.7651 (mttt) REVERT: g 110 GLU cc_start: 0.8597 (pt0) cc_final: 0.8323 (pp20) REVERT: i 84 LYS cc_start: 0.8519 (OUTLIER) cc_final: 0.8249 (mtpt) REVERT: i 92 ASN cc_start: 0.8152 (m-40) cc_final: 0.7687 (t0) REVERT: k 7 ASP cc_start: 0.7093 (m-30) cc_final: 0.6753 (m-30) REVERT: k 10 GLN cc_start: 0.7993 (tp40) cc_final: 0.7599 (tp40) REVERT: O 156 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8953 (mt) REVERT: V 10 LYS cc_start: 0.7244 (tttt) cc_final: 0.7001 (tptt) REVERT: V 32 ARG cc_start: 0.6144 (tpt170) cc_final: 0.4863 (mmm160) REVERT: V 64 LYS cc_start: 0.7649 (tttm) cc_final: 0.7370 (tttt) REVERT: V 66 LYS cc_start: 0.8608 (mttp) cc_final: 0.8255 (mmmt) REVERT: V 93 LEU cc_start: 0.8129 (OUTLIER) cc_final: 0.7921 (pt) REVERT: a 89 GLN cc_start: 0.6976 (pp30) cc_final: 0.6701 (pp30) REVERT: P 56 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7716 (mtt180) REVERT: X 138 ARG cc_start: 0.7958 (ttm110) cc_final: 0.7537 (ttp80) REVERT: Y 87 LYS cc_start: 0.7962 (ttmp) cc_final: 0.7027 (tttm) REVERT: h 43 LYS cc_start: 0.8552 (mtmm) cc_final: 0.8079 (tptt) REVERT: h 62 GLN cc_start: 0.8471 (mp10) cc_final: 0.8252 (mm-40) REVERT: F 104 GLN cc_start: 0.8097 (mt0) cc_final: 0.7736 (mm-40) REVERT: F 221 LYS cc_start: 0.8459 (mttt) cc_final: 0.8229 (mtmt) REVERT: B 19 ARG cc_start: 0.7510 (ttp-110) cc_final: 0.7172 (mtt-85) REVERT: B 39 LYS cc_start: 0.7504 (mmtt) cc_final: 0.7283 (mmmt) REVERT: B 62 ARG cc_start: 0.7435 (ttm170) cc_final: 0.7104 (ttm170) REVERT: B 137 TYR cc_start: 0.6832 (t80) cc_final: 0.6540 (t80) REVERT: B 218 ILE cc_start: 0.8555 (OUTLIER) cc_final: 0.8203 (pp) REVERT: B 291 GLU cc_start: 0.7636 (mp0) cc_final: 0.7391 (mp0) REVERT: B 318 LYS cc_start: 0.7997 (OUTLIER) cc_final: 0.7539 (mmtm) REVERT: C 14 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7015 (mm-30) REVERT: C 18 ASN cc_start: 0.7609 (t0) cc_final: 0.7102 (p0) REVERT: C 108 LYS cc_start: 0.9059 (mtmt) cc_final: 0.8763 (mtmm) REVERT: C 141 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.7264 (mtt-85) REVERT: H 1 MET cc_start: 0.7374 (tmm) cc_final: 0.6899 (tmm) REVERT: H 26 LYS cc_start: 0.7475 (OUTLIER) cc_final: 0.7175 (ttpp) REVERT: H 150 SER cc_start: 0.8730 (m) cc_final: 0.8446 (t) REVERT: H 180 TYR cc_start: 0.8813 (m-80) cc_final: 0.8243 (m-80) REVERT: A 144 GLU cc_start: 0.7441 (mp0) cc_final: 0.7128 (mm-30) REVERT: A 167 ARG cc_start: 0.7205 (mtt180) cc_final: 0.6983 (mtt-85) REVERT: A 238 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7588 (pm20) REVERT: K 46 LYS cc_start: 0.7647 (ttpt) cc_final: 0.7045 (mmmt) REVERT: K 84 ASN cc_start: 0.6106 (t0) cc_final: 0.5474 (m-40) REVERT: K 130 SER cc_start: 0.7595 (p) cc_final: 0.7253 (t) REVERT: K 131 ASP cc_start: 0.8202 (m-30) cc_final: 0.7615 (m-30) REVERT: K 215 LYS cc_start: 0.7296 (tptt) cc_final: 0.6833 (mttt) REVERT: K 254 LEU cc_start: 0.4572 (OUTLIER) cc_final: 0.2306 (mt) REVERT: m 135 ILE cc_start: 0.7851 (OUTLIER) cc_final: 0.7543 (tp) REVERT: m 190 ASP cc_start: 0.6839 (OUTLIER) cc_final: 0.6359 (t0) REVERT: m 206 LEU cc_start: 0.6603 (mm) cc_final: 0.6309 (mt) REVERT: m 220 GLU cc_start: 0.7261 (mt-10) cc_final: 0.6944 (mp0) REVERT: m 231 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7814 (pt0) REVERT: m 234 ASP cc_start: 0.7429 (t0) cc_final: 0.6970 (t70) REVERT: m 254 MET cc_start: 0.6007 (ttt) cc_final: 0.5338 (mtm) REVERT: m 263 LYS cc_start: 0.7612 (OUTLIER) cc_final: 0.7374 (mmmm) REVERT: m 267 VAL cc_start: 0.7739 (t) cc_final: 0.7318 (m) REVERT: m 277 MET cc_start: 0.8067 (OUTLIER) cc_final: 0.7128 (mpp) REVERT: m 295 LYS cc_start: 0.8158 (mttt) cc_final: 0.7712 (mmmt) REVERT: m 299 GLU cc_start: 0.7593 (mt-10) cc_final: 0.7205 (mt-10) REVERT: m 372 SER cc_start: 0.8576 (m) cc_final: 0.8368 (t) REVERT: m 420 LYS cc_start: 0.8047 (OUTLIER) cc_final: 0.7816 (pttp) REVERT: m 666 ASP cc_start: 0.6970 (t0) cc_final: 0.5895 (t0) REVERT: m 669 GLN cc_start: 0.7048 (mp10) cc_final: 0.6486 (mp10) REVERT: D 313 ASP cc_start: 0.6820 (m-30) cc_final: 0.6347 (t0) REVERT: D 330 ASN cc_start: 0.7443 (m110) cc_final: 0.7072 (p0) REVERT: D 426 GLN cc_start: 0.8202 (OUTLIER) cc_final: 0.7873 (tp40) REVERT: D 434 LYS cc_start: 0.7820 (mtpt) cc_final: 0.7407 (mmtm) REVERT: D 450 TYR cc_start: 0.8398 (t80) cc_final: 0.8106 (t80) REVERT: W 31 ARG cc_start: 0.7503 (OUTLIER) cc_final: 0.7266 (mtp180) REVERT: W 41 TRP cc_start: 0.6501 (m100) cc_final: 0.6208 (m100) REVERT: W 196 ASP cc_start: 0.8308 (t70) cc_final: 0.7592 (m-30) REVERT: W 220 TYR cc_start: 0.4652 (t80) cc_final: 0.4411 (t80) REVERT: l 2 ARG cc_start: 0.6652 (ptt90) cc_final: 0.5583 (ptp-170) REVERT: l 7 GLU cc_start: 0.7066 (tp30) cc_final: 0.6761 (tp30) REVERT: l 30 ASN cc_start: 0.6362 (m110) cc_final: 0.5881 (m110) REVERT: l 40 GLN cc_start: 0.6162 (tp40) cc_final: 0.5919 (tp40) REVERT: l 43 ARG cc_start: 0.6772 (OUTLIER) cc_final: 0.5245 (ttt180) REVERT: l 78 LYS cc_start: 0.7266 (pttt) cc_final: 0.7026 (ptmm) REVERT: l 96 LYS cc_start: 0.7436 (ptpt) cc_final: 0.7216 (mttt) REVERT: l 115 LYS cc_start: 0.6326 (tptm) cc_final: 0.5174 (tmtt) REVERT: l 136 MET cc_start: 0.4650 (mmm) cc_final: 0.3382 (tpt) REVERT: l 156 MET cc_start: 0.7182 (tmm) cc_final: 0.6676 (tmm) REVERT: b 39 ILE cc_start: 0.7386 (OUTLIER) cc_final: 0.7072 (mt) REVERT: b 73 ASP cc_start: 0.7789 (m-30) cc_final: 0.6967 (t0) REVERT: b 151 GLU cc_start: 0.7250 (tp30) cc_final: 0.6756 (tp30) REVERT: b 232 MET cc_start: 0.2706 (mtt) cc_final: 0.0916 (mpp) REVERT: b 278 PHE cc_start: 0.7306 (p90) cc_final: 0.6706 (p90) REVERT: b 414 VAL cc_start: 0.8118 (t) cc_final: 0.7899 (m) REVERT: b 419 LYS cc_start: 0.7301 (mptt) cc_final: 0.6284 (tppt) REVERT: b 432 MET cc_start: 0.7566 (tpt) cc_final: 0.7335 (tpt) REVERT: o 116 ASP cc_start: 0.7541 (p0) cc_final: 0.6911 (p0) REVERT: o 143 GLU cc_start: 0.5962 (tt0) cc_final: 0.5286 (tp30) REVERT: o 180 LYS cc_start: 0.8582 (mtmt) cc_final: 0.7797 (mptt) REVERT: o 182 ARG cc_start: 0.6711 (ttp80) cc_final: 0.5633 (tpt170) REVERT: n 26 GLN cc_start: 0.8800 (mt0) cc_final: 0.8556 (mt0) REVERT: n 31 ASP cc_start: 0.8233 (m-30) cc_final: 0.7849 (m-30) REVERT: n 149 ASN cc_start: 0.8796 (OUTLIER) cc_final: 0.7960 (m-40) REVERT: n 196 GLU cc_start: 0.7503 (pp20) cc_final: 0.7164 (pp20) REVERT: n 252 LYS cc_start: 0.7730 (mttt) cc_final: 0.7308 (mmmt) REVERT: n 254 LYS cc_start: 0.8368 (mttt) cc_final: 0.7791 (pttp) REVERT: n 255 ILE cc_start: 0.6864 (tt) cc_final: 0.6097 (mt) REVERT: n 583 ASN cc_start: 0.7913 (m110) cc_final: 0.7551 (t0) REVERT: r 57 GLU cc_start: 0.8210 (mt-10) cc_final: 0.7849 (tm-30) REVERT: r 175 SER cc_start: 0.8388 (OUTLIER) cc_final: 0.7977 (t) REVERT: r 181 LYS cc_start: 0.8706 (mtmt) cc_final: 0.8374 (mtpp) REVERT: s 32 LYS cc_start: 0.7071 (mtpp) cc_final: 0.6656 (mttm) REVERT: s 35 LYS cc_start: 0.6730 (mttt) cc_final: 0.6192 (mttt) REVERT: t 27 ASP cc_start: 0.7270 (m-30) cc_final: 0.7022 (m-30) REVERT: t 59 GLU cc_start: 0.8618 (OUTLIER) cc_final: 0.8350 (mp0) REVERT: t 98 ASP cc_start: 0.7650 (m-30) cc_final: 0.6858 (m-30) REVERT: t 157 ASN cc_start: 0.7111 (t0) cc_final: 0.6809 (p0) REVERT: t 161 LYS cc_start: 0.7599 (mtpt) cc_final: 0.7027 (mmmt) REVERT: t 184 TYR cc_start: 0.7795 (t80) cc_final: 0.7396 (t80) REVERT: t 248 GLU cc_start: 0.7221 (tp30) cc_final: 0.6551 (tp30) REVERT: y 8 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.6779 (mm-30) REVERT: y 18 LYS cc_start: 0.7763 (OUTLIER) cc_final: 0.7445 (ttmm) REVERT: y 127 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7318 (tm-30) REVERT: y 131 ASP cc_start: 0.7779 (m-30) cc_final: 0.6993 (m-30) REVERT: y 138 PHE cc_start: 0.7318 (m-80) cc_final: 0.7032 (m-80) REVERT: y 164 GLN cc_start: 0.7736 (OUTLIER) cc_final: 0.7170 (mm110) REVERT: z 30 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7062 (pt0) REVERT: p 277 ARG cc_start: 0.4600 (mtt180) cc_final: 0.4328 (mtp85) REVERT: p 411 MET cc_start: 0.7804 (mmm) cc_final: 0.7152 (mmp) REVERT: q 248 LYS cc_start: 0.6373 (mtpt) cc_final: 0.5732 (tttp) REVERT: q 281 ARG cc_start: 0.3625 (mtt180) cc_final: 0.2945 (ptt180) REVERT: q 283 ARG cc_start: 0.7242 (mmm-85) cc_final: 0.6816 (tpt170) REVERT: q 319 THR cc_start: 0.7653 (m) cc_final: 0.7318 (p) REVERT: q 330 GLN cc_start: 0.6578 (mt0) cc_final: 0.5687 (pt0) REVERT: q 368 LYS cc_start: 0.5478 (mmmt) cc_final: 0.5100 (mmmt) REVERT: q 372 CYS cc_start: 0.6507 (m) cc_final: 0.5334 (t) REVERT: q 483 GLU cc_start: 0.5904 (mt-10) cc_final: 0.5535 (tt0) REVERT: q 490 ASP cc_start: 0.6510 (m-30) cc_final: 0.6167 (p0) REVERT: q 500 LYS cc_start: 0.7167 (mtpm) cc_final: 0.6556 (mtmm) REVERT: q 511 GLU cc_start: 0.5872 (mt-10) cc_final: 0.5097 (mt-10) REVERT: q 520 LYS cc_start: 0.6310 (mttt) cc_final: 0.6032 (mmtt) REVERT: q 529 ARG cc_start: 0.6043 (mtt180) cc_final: 0.5369 (tpp-160) REVERT: q 548 LYS cc_start: 0.5630 (ttpp) cc_final: 0.4525 (tmtt) REVERT: u 24 ASN cc_start: 0.8556 (m110) cc_final: 0.8306 (m110) REVERT: u 107 PHE cc_start: 0.8536 (t80) cc_final: 0.8297 (t80) REVERT: v 6 LYS cc_start: 0.8600 (mttt) cc_final: 0.8007 (mtpp) REVERT: v 23 ASP cc_start: 0.7982 (m-30) cc_final: 0.7334 (m-30) REVERT: v 24 LYS cc_start: 0.8703 (mttt) cc_final: 0.8298 (mtpt) REVERT: v 29 ASN cc_start: 0.7402 (m110) cc_final: 0.7016 (m-40) REVERT: v 60 GLN cc_start: 0.7398 (mm110) cc_final: 0.6944 (mp10) REVERT: v 183 GLU cc_start: 0.7873 (mt-10) cc_final: 0.7551 (mp0) REVERT: w 99 ASP cc_start: 0.6876 (m-30) cc_final: 0.6636 (p0) REVERT: w 313 LYS cc_start: 0.8039 (mttt) cc_final: 0.7321 (tmmt) REVERT: w 317 MET cc_start: 0.7325 (ttp) cc_final: 0.7089 (tmm) REVERT: w 649 GLU cc_start: 0.8340 (tp30) cc_final: 0.7625 (tp30) REVERT: w 744 ARG cc_start: 0.8132 (tpt170) cc_final: 0.7899 (tpt170) REVERT: w 746 ARG cc_start: 0.7821 (mtt90) cc_final: 0.7271 (mtm180) REVERT: w 827 GLN cc_start: 0.8207 (OUTLIER) cc_final: 0.6964 (mp10) REVERT: I 266 PHE cc_start: 0.4298 (p90) cc_final: 0.3830 (p90) REVERT: I 316 ARG cc_start: 0.7063 (ttm110) cc_final: 0.6615 (mtm110) REVERT: I 382 GLN cc_start: 0.7566 (mm-40) cc_final: 0.7107 (mt0) REVERT: I 563 GLU cc_start: 0.5772 (pm20) cc_final: 0.5248 (pt0) REVERT: J 197 ASN cc_start: 0.6938 (OUTLIER) cc_final: 0.6689 (p0) REVERT: J 249 GLN cc_start: 0.8008 (OUTLIER) cc_final: 0.6645 (tm130) REVERT: J 259 ASP cc_start: 0.7636 (m-30) cc_final: 0.7337 (m-30) REVERT: J 269 LYS cc_start: 0.7893 (mttp) cc_final: 0.7267 (tmtt) REVERT: J 303 GLU cc_start: 0.4828 (mt-10) cc_final: 0.4576 (pt0) REVERT: E 8 LYS cc_start: 0.7808 (tptp) cc_final: 0.7204 (tptp) REVERT: E 167 ASN cc_start: 0.8340 (m-40) cc_final: 0.8008 (m110) REVERT: G 65 LEU cc_start: 0.8725 (OUTLIER) cc_final: 0.8457 (mt) REVERT: M 42 LYS cc_start: 0.8745 (mmmt) cc_final: 0.8511 (mmtp) REVERT: M 92 GLU cc_start: 0.8450 (mp0) cc_final: 0.8220 (mp0) outliers start: 388 outliers final: 288 residues processed: 1835 average time/residue: 1.1769 time to fit residues: 3750.1744 Evaluate side-chains 1818 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 1497 time to evaluate : 7.853 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 85 LEU Chi-restraints excluded: chain L residue 100 ARG Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain N residue 11 GLN Chi-restraints excluded: chain N residue 34 ASN Chi-restraints excluded: chain N residue 113 LEU Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 72 LYS Chi-restraints excluded: chain Q residue 94 PHE Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain S residue 13 ARG Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain S residue 123 ILE Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 169 SER Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 130 ARG Chi-restraints excluded: chain U residue 20 SER Chi-restraints excluded: chain U residue 23 THR Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain Z residue 30 ASP Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 103 GLN Chi-restraints excluded: chain Z residue 123 GLN Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 38 ILE Chi-restraints excluded: chain e residue 47 ARG Chi-restraints excluded: chain e residue 59 SER Chi-restraints excluded: chain e residue 107 VAL Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 3 GLU Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 40 THR Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 98 GLN Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 44 VAL Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain O residue 87 MET Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 137 THR Chi-restraints excluded: chain O residue 145 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 193 GLN Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 114 ILE Chi-restraints excluded: chain V residue 125 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 36 ILE Chi-restraints excluded: chain P residue 56 ARG Chi-restraints excluded: chain P residue 78 VAL Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 166 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 181 ARG Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 87 SER Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain h residue 30 GLU Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain h residue 93 THR Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 81 THR Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 318 LYS Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 59 GLN Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 283 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 312 VAL Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 46 THR Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain H residue 171 ASP Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 51 ASP Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 148 HIS Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 135 VAL Chi-restraints excluded: chain K residue 136 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 208 SER Chi-restraints excluded: chain K residue 233 GLN Chi-restraints excluded: chain K residue 253 TRP Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain m residue 135 ILE Chi-restraints excluded: chain m residue 140 ILE Chi-restraints excluded: chain m residue 143 VAL Chi-restraints excluded: chain m residue 145 ASP Chi-restraints excluded: chain m residue 190 ASP Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 263 LYS Chi-restraints excluded: chain m residue 277 MET Chi-restraints excluded: chain m residue 329 LEU Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 365 ASN Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 420 LYS Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 457 ASP Chi-restraints excluded: chain m residue 467 LEU Chi-restraints excluded: chain m residue 475 THR Chi-restraints excluded: chain m residue 478 ILE Chi-restraints excluded: chain m residue 653 GLN Chi-restraints excluded: chain m residue 688 ILE Chi-restraints excluded: chain m residue 696 ILE Chi-restraints excluded: chain m residue 731 PHE Chi-restraints excluded: chain m residue 739 SER Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 785 ILE Chi-restraints excluded: chain m residue 806 THR Chi-restraints excluded: chain m residue 807 THR Chi-restraints excluded: chain D residue 274 ASP Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 342 ILE Chi-restraints excluded: chain D residue 359 ASP Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 426 GLN Chi-restraints excluded: chain D residue 465 ILE Chi-restraints excluded: chain D residue 469 ASP Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 31 ARG Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 214 LYS Chi-restraints excluded: chain W residue 215 VAL Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain l residue 8 GLU Chi-restraints excluded: chain l residue 28 VAL Chi-restraints excluded: chain l residue 43 ARG Chi-restraints excluded: chain l residue 99 ILE Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 51 LYS Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 217 GLN Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 277 LEU Chi-restraints excluded: chain b residue 411 VAL Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 173 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 70 TYR Chi-restraints excluded: chain n residue 106 GLU Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 149 ASN Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 222 LEU Chi-restraints excluded: chain n residue 242 LEU Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 436 ILE Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 36 SER Chi-restraints excluded: chain r residue 175 SER Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 216 THR Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 75 ILE Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 268 LEU Chi-restraints excluded: chain t residue 306 THR Chi-restraints excluded: chain t residue 312 VAL Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 18 LYS Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 94 ILE Chi-restraints excluded: chain y residue 164 GLN Chi-restraints excluded: chain y residue 211 THR Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 323 ILE Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 372 ILE Chi-restraints excluded: chain p residue 409 SER Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain p residue 440 ILE Chi-restraints excluded: chain q residue 273 ILE Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 370 THR Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 514 THR Chi-restraints excluded: chain q residue 532 TYR Chi-restraints excluded: chain q residue 549 ILE Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 165 LEU Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain v residue 214 ASP Chi-restraints excluded: chain w residue 34 ILE Chi-restraints excluded: chain w residue 36 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 218 VAL Chi-restraints excluded: chain w residue 304 ILE Chi-restraints excluded: chain w residue 324 ILE Chi-restraints excluded: chain w residue 327 GLU Chi-restraints excluded: chain w residue 328 ILE Chi-restraints excluded: chain w residue 655 ILE Chi-restraints excluded: chain w residue 659 THR Chi-restraints excluded: chain w residue 671 LEU Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 688 THR Chi-restraints excluded: chain w residue 691 ASP Chi-restraints excluded: chain w residue 725 ILE Chi-restraints excluded: chain w residue 748 VAL Chi-restraints excluded: chain w residue 819 VAL Chi-restraints excluded: chain w residue 827 GLN Chi-restraints excluded: chain I residue 145 VAL Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 246 VAL Chi-restraints excluded: chain I residue 304 GLU Chi-restraints excluded: chain I residue 333 VAL Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 367 VAL Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 456 ILE Chi-restraints excluded: chain I residue 483 ILE Chi-restraints excluded: chain I residue 486 THR Chi-restraints excluded: chain I residue 537 VAL Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 540 SER Chi-restraints excluded: chain I residue 541 THR Chi-restraints excluded: chain I residue 551 ASP Chi-restraints excluded: chain I residue 575 CYS Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain J residue 197 ASN Chi-restraints excluded: chain J residue 249 GLN Chi-restraints excluded: chain J residue 250 SER Chi-restraints excluded: chain J residue 261 LEU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 64 ILE Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 69 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 1063 optimal weight: 9.9990 chunk 1120 optimal weight: 1.9990 chunk 1021 optimal weight: 0.0170 chunk 1089 optimal weight: 4.9990 chunk 1119 optimal weight: 8.9990 chunk 655 optimal weight: 0.7980 chunk 474 optimal weight: 2.9990 chunk 855 optimal weight: 5.9990 chunk 334 optimal weight: 1.9990 chunk 984 optimal weight: 20.0000 chunk 1030 optimal weight: 0.0670 overall best weight: 0.9760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: N 95 GLN N 123 GLN ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 GLN Y 120 GLN h 20 GLN h 108 GLN ** F 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 319 ASN C 5 GLN H 59 ASN ** A 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 148 HIS ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 159 ASN m 730 ASN ** D 323 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 426 GLN D 457 HIS ** l 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 108 ASN n 208 ASN n 437 ASN ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 242 HIS t 291 GLN y 164 GLN ** p 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 101 GLN v 10 ASN I 335 ASN I 381 GLN ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 552 HIS I 596 ASN J 221 GLN J 319 GLN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7950 moved from start: 0.5799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.054 143081 Z= 0.155 Angle : 0.604 15.318 206125 Z= 0.304 Chirality : 0.037 0.342 25289 Planarity : 0.004 0.067 16131 Dihedral : 22.984 179.850 52131 Min Nonbonded Distance : 1.915 Molprobity Statistics. All-atom Clashscore : 12.27 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.26 % Favored : 93.64 % Rotamer: Outliers : 3.72 % Allowed : 23.59 % Favored : 72.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -0.87 (0.09), residues: 9511 helix: 0.69 (0.09), residues: 3603 sheet: -1.12 (0.14), residues: 1412 loop : -1.43 (0.09), residues: 4496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP m 493 HIS 0.019 0.001 HIS C 58 PHE 0.027 0.001 PHE g 93 TYR 0.037 0.001 TYR A 149 ARG 0.010 0.000 ARG C 138 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1902 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 1589 time to evaluate : 7.950 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: L 45 LYS cc_start: 0.8497 (tmmt) cc_final: 0.7955 (tptm) REVERT: L 64 LYS cc_start: 0.8289 (tttt) cc_final: 0.7930 (tttm) REVERT: N 11 GLN cc_start: 0.8302 (OUTLIER) cc_final: 0.8100 (mm110) REVERT: R 22 VAL cc_start: 0.8585 (m) cc_final: 0.8379 (t) REVERT: R 28 GLU cc_start: 0.7284 (mt-10) cc_final: 0.6780 (tt0) REVERT: R 108 LYS cc_start: 0.7884 (mtpt) cc_final: 0.7648 (ttmt) REVERT: S 66 GLU cc_start: 0.8044 (tp30) cc_final: 0.7748 (tp30) REVERT: S 134 ASP cc_start: 0.7514 (t0) cc_final: 0.6950 (t0) REVERT: S 136 LYS cc_start: 0.8095 (mttt) cc_final: 0.7667 (mmtp) REVERT: S 142 GLN cc_start: 0.8918 (tt0) cc_final: 0.8672 (tt0) REVERT: T 104 GLU cc_start: 0.4865 (pp20) cc_final: 0.3843 (tt0) REVERT: Z 27 LYS cc_start: 0.8481 (OUTLIER) cc_final: 0.7767 (ptmt) REVERT: Z 134 LEU cc_start: 0.8719 (tm) cc_final: 0.8483 (tp) REVERT: c 13 LYS cc_start: 0.6898 (mttt) cc_final: 0.6537 (mmtt) REVERT: c 23 TYR cc_start: 0.7041 (p90) cc_final: 0.6820 (p90) REVERT: c 38 LYS cc_start: 0.7489 (mtpp) cc_final: 0.7126 (mmtp) REVERT: c 61 MET cc_start: 0.8678 (tmm) cc_final: 0.8255 (ppp) REVERT: d 38 LYS cc_start: 0.8606 (tmtt) cc_final: 0.8216 (mtmm) REVERT: d 48 ASP cc_start: 0.7884 (t70) cc_final: 0.7330 (t70) REVERT: d 61 LYS cc_start: 0.8883 (tppt) cc_final: 0.8184 (tptp) REVERT: d 104 LEU cc_start: 0.7627 (OUTLIER) cc_final: 0.7369 (mp) REVERT: d 107 VAL cc_start: 0.8556 (t) cc_final: 0.8351 (m) REVERT: e 24 ARG cc_start: 0.8009 (tpp80) cc_final: 0.7696 (ttt180) REVERT: e 26 HIS cc_start: 0.8388 (t-90) cc_final: 0.8176 (t70) REVERT: e 40 SER cc_start: 0.8923 (t) cc_final: 0.8330 (p) REVERT: e 47 ARG cc_start: 0.8006 (OUTLIER) cc_final: 0.7511 (ttp-170) REVERT: e 80 LYS cc_start: 0.8697 (ttmt) cc_final: 0.8087 (tppt) REVERT: f 3 GLU cc_start: 0.7733 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: f 48 ARG cc_start: 0.8572 (mmm-85) cc_final: 0.8183 (mmt90) REVERT: g 62 TYR cc_start: 0.8801 (m-80) cc_final: 0.8581 (m-80) REVERT: g 91 ARG cc_start: 0.8278 (ttm110) cc_final: 0.7646 (mtp85) REVERT: g 96 GLU cc_start: 0.8194 (mt-10) cc_final: 0.7841 (tm-30) REVERT: g 110 GLU cc_start: 0.8623 (pt0) cc_final: 0.8351 (pp20) REVERT: i 84 LYS cc_start: 0.8492 (OUTLIER) cc_final: 0.8240 (mtpt) REVERT: k 7 ASP cc_start: 0.6930 (m-30) cc_final: 0.6704 (m-30) REVERT: k 10 GLN cc_start: 0.8029 (tp40) cc_final: 0.7699 (tp40) REVERT: O 156 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8696 (mp) REVERT: V 10 LYS cc_start: 0.7039 (tttt) cc_final: 0.6768 (tptt) REVERT: V 32 ARG cc_start: 0.6047 (tpt170) cc_final: 0.4797 (mmm160) REVERT: V 64 LYS cc_start: 0.7661 (tttm) cc_final: 0.7374 (tttt) REVERT: V 66 LYS cc_start: 0.8624 (mttp) cc_final: 0.8146 (mmmt) REVERT: V 93 LEU cc_start: 0.8081 (OUTLIER) cc_final: 0.7873 (pt) REVERT: a 89 GLN cc_start: 0.6981 (pp30) cc_final: 0.6722 (pp30) REVERT: X 12 LYS cc_start: 0.7722 (tmtt) cc_final: 0.6729 (tptm) REVERT: X 138 ARG cc_start: 0.7932 (ttm110) cc_final: 0.7567 (ttp80) REVERT: Y 87 LYS cc_start: 0.7654 (ttmp) cc_final: 0.6847 (tttm) REVERT: Y 98 ASN cc_start: 0.9135 (m-40) cc_final: 0.8798 (m-40) REVERT: Y 116 LYS cc_start: 0.8506 (mttp) cc_final: 0.8215 (mtpt) REVERT: h 5 LYS cc_start: 0.8244 (mmtp) cc_final: 0.7984 (mmtt) REVERT: h 43 LYS cc_start: 0.8548 (mtmm) cc_final: 0.8053 (tptt) REVERT: F 46 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7674 (mm-30) REVERT: F 104 GLN cc_start: 0.8116 (mt0) cc_final: 0.7758 (mm-40) REVERT: B 19 ARG cc_start: 0.7509 (ttp-110) cc_final: 0.7141 (mtt-85) REVERT: B 39 LYS cc_start: 0.7540 (mmtt) cc_final: 0.7026 (mmtt) REVERT: B 62 ARG cc_start: 0.7250 (ttm170) cc_final: 0.6842 (ttt180) REVERT: B 137 TYR cc_start: 0.6910 (t80) cc_final: 0.6617 (t80) REVERT: B 218 ILE cc_start: 0.8522 (OUTLIER) cc_final: 0.8164 (pp) REVERT: B 291 GLU cc_start: 0.7483 (mp0) cc_final: 0.7249 (mp0) REVERT: B 348 ARG cc_start: 0.8119 (mmp80) cc_final: 0.7881 (mmt-90) REVERT: C 14 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7003 (mm-30) REVERT: C 18 ASN cc_start: 0.7597 (t0) cc_final: 0.7123 (p0) REVERT: C 108 LYS cc_start: 0.9049 (mtmt) cc_final: 0.8783 (mtmm) REVERT: C 141 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.7195 (mtt-85) REVERT: H 1 MET cc_start: 0.7514 (tmm) cc_final: 0.7082 (tmm) REVERT: H 23 ARG cc_start: 0.8212 (OUTLIER) cc_final: 0.6018 (mtp180) REVERT: H 26 LYS cc_start: 0.7489 (OUTLIER) cc_final: 0.7156 (ttpp) REVERT: H 150 SER cc_start: 0.8717 (m) cc_final: 0.8429 (t) REVERT: H 180 TYR cc_start: 0.8796 (m-80) cc_final: 0.8190 (m-80) REVERT: A 50 GLN cc_start: 0.8757 (tp40) cc_final: 0.7938 (pp30) REVERT: A 60 ARG cc_start: 0.7503 (tpt90) cc_final: 0.7121 (tpt90) REVERT: A 73 GLN cc_start: 0.8320 (mt0) cc_final: 0.7849 (pt0) REVERT: A 238 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7605 (pm20) REVERT: K 46 LYS cc_start: 0.7527 (ttpt) cc_final: 0.7022 (mmmt) REVERT: K 84 ASN cc_start: 0.6116 (t0) cc_final: 0.5526 (m-40) REVERT: K 130 SER cc_start: 0.7549 (p) cc_final: 0.7205 (t) REVERT: K 131 ASP cc_start: 0.8103 (m-30) cc_final: 0.7512 (m-30) REVERT: K 215 LYS cc_start: 0.7308 (tptt) cc_final: 0.6824 (mttt) REVERT: K 254 LEU cc_start: 0.3742 (OUTLIER) cc_final: 0.3066 (mt) REVERT: K 259 PHE cc_start: 0.5800 (m-80) cc_final: 0.5591 (m-10) REVERT: m 159 ASN cc_start: 0.7584 (OUTLIER) cc_final: 0.7238 (m-40) REVERT: m 190 ASP cc_start: 0.6703 (OUTLIER) cc_final: 0.6243 (t0) REVERT: m 206 LEU cc_start: 0.6617 (mm) cc_final: 0.6313 (mt) REVERT: m 220 GLU cc_start: 0.7056 (mt-10) cc_final: 0.6763 (mp0) REVERT: m 234 ASP cc_start: 0.7261 (t0) cc_final: 0.6667 (t70) REVERT: m 254 MET cc_start: 0.5798 (ttt) cc_final: 0.5157 (mtm) REVERT: m 263 LYS cc_start: 0.7437 (OUTLIER) cc_final: 0.7179 (mmmm) REVERT: m 267 VAL cc_start: 0.7793 (OUTLIER) cc_final: 0.7349 (m) REVERT: m 277 MET cc_start: 0.7859 (OUTLIER) cc_final: 0.6903 (mpp) REVERT: m 292 LYS cc_start: 0.7813 (tmtt) cc_final: 0.7058 (mmtt) REVERT: m 293 LYS cc_start: 0.7916 (mtpt) cc_final: 0.7592 (tttt) REVERT: m 295 LYS cc_start: 0.8071 (mttt) cc_final: 0.7656 (mmmt) REVERT: m 297 MET cc_start: 0.6881 (OUTLIER) cc_final: 0.6518 (mmt) REVERT: m 299 GLU cc_start: 0.7501 (mt-10) cc_final: 0.7114 (mt-10) REVERT: m 492 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7461 (tm-30) REVERT: m 666 ASP cc_start: 0.6871 (t0) cc_final: 0.5908 (t0) REVERT: m 669 GLN cc_start: 0.7030 (mp10) cc_final: 0.6530 (mp10) REVERT: m 710 ASP cc_start: 0.7061 (m-30) cc_final: 0.6534 (t0) REVERT: D 313 ASP cc_start: 0.6752 (m-30) cc_final: 0.6296 (t0) REVERT: D 330 ASN cc_start: 0.7494 (m110) cc_final: 0.7022 (p0) REVERT: D 434 LYS cc_start: 0.7897 (mtpt) cc_final: 0.7478 (mmtm) REVERT: W 31 ARG cc_start: 0.7499 (OUTLIER) cc_final: 0.7286 (mtp180) REVERT: W 41 TRP cc_start: 0.6432 (m100) cc_final: 0.6128 (m100) REVERT: W 196 ASP cc_start: 0.8272 (t70) cc_final: 0.7109 (m-30) REVERT: W 199 GLN cc_start: 0.7373 (mt0) cc_final: 0.6816 (mt0) REVERT: W 220 TYR cc_start: 0.4604 (t80) cc_final: 0.4344 (t80) REVERT: l 2 ARG cc_start: 0.6625 (ptt90) cc_final: 0.5580 (ptp-170) REVERT: l 7 GLU cc_start: 0.7032 (tp30) cc_final: 0.6721 (tp30) REVERT: l 26 PHE cc_start: 0.7959 (m-10) cc_final: 0.7693 (m-10) REVERT: l 30 ASN cc_start: 0.6385 (m110) cc_final: 0.5906 (m110) REVERT: l 40 GLN cc_start: 0.6108 (tp40) cc_final: 0.5841 (tp40) REVERT: l 43 ARG cc_start: 0.6821 (OUTLIER) cc_final: 0.5185 (ttt180) REVERT: l 78 LYS cc_start: 0.7336 (pttt) cc_final: 0.7119 (ptmm) REVERT: l 100 LYS cc_start: 0.7075 (mmmt) cc_final: 0.6130 (ttpp) REVERT: l 115 LYS cc_start: 0.5908 (tptm) cc_final: 0.4715 (tmtt) REVERT: l 136 MET cc_start: 0.4727 (mmm) cc_final: 0.3397 (tpt) REVERT: l 156 MET cc_start: 0.6912 (tmm) cc_final: 0.6374 (tmm) REVERT: b 39 ILE cc_start: 0.7388 (OUTLIER) cc_final: 0.7026 (mt) REVERT: b 73 ASP cc_start: 0.7700 (m-30) cc_final: 0.6886 (t0) REVERT: b 232 MET cc_start: 0.2801 (mtt) cc_final: 0.1286 (mpp) REVERT: b 278 PHE cc_start: 0.7205 (p90) cc_final: 0.6641 (p90) REVERT: b 414 VAL cc_start: 0.8241 (t) cc_final: 0.7985 (m) REVERT: b 419 LYS cc_start: 0.7366 (mptt) cc_final: 0.6416 (tppt) REVERT: b 432 MET cc_start: 0.7533 (tpt) cc_final: 0.7255 (tpt) REVERT: o 116 ASP cc_start: 0.7408 (p0) cc_final: 0.6699 (p0) REVERT: o 139 PHE cc_start: 0.8120 (m-80) cc_final: 0.7675 (m-80) REVERT: o 143 GLU cc_start: 0.5809 (tt0) cc_final: 0.5078 (tp30) REVERT: o 146 MET cc_start: 0.7419 (mmm) cc_final: 0.7081 (mmt) REVERT: o 180 LYS cc_start: 0.8558 (mtmt) cc_final: 0.8098 (mtpt) REVERT: o 182 ARG cc_start: 0.6640 (ttp80) cc_final: 0.5544 (tpt90) REVERT: n 31 ASP cc_start: 0.8180 (m-30) cc_final: 0.7766 (m-30) REVERT: n 149 ASN cc_start: 0.8767 (OUTLIER) cc_final: 0.8085 (m-40) REVERT: n 158 ASP cc_start: 0.8729 (t0) cc_final: 0.8239 (m-30) REVERT: n 196 GLU cc_start: 0.7594 (pp20) cc_final: 0.7193 (pp20) REVERT: n 252 LYS cc_start: 0.7610 (mttt) cc_final: 0.7083 (tptt) REVERT: n 255 ILE cc_start: 0.6818 (tt) cc_final: 0.6189 (mt) REVERT: n 393 MET cc_start: 0.7017 (mmt) cc_final: 0.6692 (ttt) REVERT: n 583 ASN cc_start: 0.7887 (m110) cc_final: 0.7453 (t0) REVERT: r 181 LYS cc_start: 0.8699 (mtmt) cc_final: 0.8415 (mtpp) REVERT: r 212 LEU cc_start: 0.7964 (OUTLIER) cc_final: 0.7645 (mt) REVERT: s 32 LYS cc_start: 0.7076 (mtpp) cc_final: 0.6666 (mttm) REVERT: s 35 LYS cc_start: 0.6813 (mttt) cc_final: 0.6277 (mttt) REVERT: t 59 GLU cc_start: 0.8556 (OUTLIER) cc_final: 0.8241 (mp0) REVERT: t 98 ASP cc_start: 0.7711 (m-30) cc_final: 0.6964 (m-30) REVERT: t 157 ASN cc_start: 0.7055 (t0) cc_final: 0.6735 (p0) REVERT: t 161 LYS cc_start: 0.7624 (mtpt) cc_final: 0.6990 (mmmt) REVERT: t 184 TYR cc_start: 0.7744 (t80) cc_final: 0.7462 (t80) REVERT: t 231 ASP cc_start: 0.8402 (p0) cc_final: 0.8117 (p0) REVERT: y 8 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.6753 (mm-30) REVERT: y 127 GLU cc_start: 0.7642 (mt-10) cc_final: 0.7343 (tm-30) REVERT: y 131 ASP cc_start: 0.7893 (m-30) cc_final: 0.7124 (m-30) REVERT: y 138 PHE cc_start: 0.7344 (m-80) cc_final: 0.7110 (m-80) REVERT: y 164 GLN cc_start: 0.7768 (OUTLIER) cc_final: 0.7211 (mm110) REVERT: z 30 GLU cc_start: 0.7727 (tm-30) cc_final: 0.7048 (pt0) REVERT: p 277 ARG cc_start: 0.4280 (mtt180) cc_final: 0.4064 (mtp85) REVERT: p 411 MET cc_start: 0.7821 (mmm) cc_final: 0.7213 (mmp) REVERT: q 248 LYS cc_start: 0.6285 (mtpt) cc_final: 0.5634 (tttp) REVERT: q 281 ARG cc_start: 0.3455 (mtt180) cc_final: 0.2830 (ptt180) REVERT: q 283 ARG cc_start: 0.7239 (mmm-85) cc_final: 0.6896 (tpt170) REVERT: q 319 THR cc_start: 0.7633 (m) cc_final: 0.7280 (p) REVERT: q 330 GLN cc_start: 0.6271 (mt0) cc_final: 0.5796 (pt0) REVERT: q 368 LYS cc_start: 0.5376 (mmmt) cc_final: 0.4995 (mmmt) REVERT: q 372 CYS cc_start: 0.6253 (m) cc_final: 0.5163 (t) REVERT: q 483 GLU cc_start: 0.5942 (mt-10) cc_final: 0.5615 (tt0) REVERT: q 490 ASP cc_start: 0.6613 (m-30) cc_final: 0.6133 (p0) REVERT: q 500 LYS cc_start: 0.7216 (mtpm) cc_final: 0.6580 (mtmm) REVERT: q 511 GLU cc_start: 0.5700 (mt-10) cc_final: 0.4965 (mt-10) REVERT: q 520 LYS cc_start: 0.5986 (mttt) cc_final: 0.5763 (mmtt) REVERT: q 529 ARG cc_start: 0.5759 (mtt180) cc_final: 0.5313 (tpp-160) REVERT: q 548 LYS cc_start: 0.5492 (ttpp) cc_final: 0.4500 (tmtt) REVERT: u 24 ASN cc_start: 0.8650 (m110) cc_final: 0.8348 (m110) REVERT: u 107 PHE cc_start: 0.8496 (t80) cc_final: 0.8278 (t80) REVERT: v 6 LYS cc_start: 0.8579 (mttt) cc_final: 0.7986 (mtpp) REVERT: v 23 ASP cc_start: 0.7856 (m-30) cc_final: 0.7042 (m-30) REVERT: v 24 LYS cc_start: 0.8640 (mttt) cc_final: 0.8214 (mtmt) REVERT: v 29 ASN cc_start: 0.7364 (m110) cc_final: 0.6942 (m-40) REVERT: v 60 GLN cc_start: 0.7229 (mm110) cc_final: 0.6954 (mp10) REVERT: w 38 GLU cc_start: 0.7467 (tt0) cc_final: 0.7106 (tt0) REVERT: w 82 MET cc_start: 0.5364 (ppp) cc_final: 0.5129 (ppp) REVERT: w 99 ASP cc_start: 0.6872 (m-30) cc_final: 0.6592 (p0) REVERT: w 313 LYS cc_start: 0.8107 (mttt) cc_final: 0.7404 (tmmt) REVERT: w 315 PHE cc_start: 0.5183 (OUTLIER) cc_final: 0.4856 (m-10) REVERT: w 317 MET cc_start: 0.7233 (ttp) cc_final: 0.6993 (tmm) REVERT: w 649 GLU cc_start: 0.8295 (tp30) cc_final: 0.7627 (tp30) REVERT: w 671 LEU cc_start: 0.8672 (OUTLIER) cc_final: 0.7988 (pt) REVERT: w 746 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7235 (mtm180) REVERT: w 827 GLN cc_start: 0.8186 (OUTLIER) cc_final: 0.6989 (mp10) REVERT: I 316 ARG cc_start: 0.7033 (ttm110) cc_final: 0.6602 (mtm110) REVERT: I 382 GLN cc_start: 0.7499 (mm-40) cc_final: 0.7270 (tt0) REVERT: I 399 ARG cc_start: 0.8753 (tpp80) cc_final: 0.8546 (tpp80) REVERT: J 197 ASN cc_start: 0.6895 (OUTLIER) cc_final: 0.6580 (p0) REVERT: J 249 GLN cc_start: 0.7938 (OUTLIER) cc_final: 0.6425 (tm130) REVERT: J 259 ASP cc_start: 0.7588 (m-30) cc_final: 0.7277 (m-30) REVERT: J 269 LYS cc_start: 0.7823 (mttp) cc_final: 0.7226 (tmtt) REVERT: J 273 ASP cc_start: 0.8025 (t0) cc_final: 0.7539 (t0) REVERT: J 303 GLU cc_start: 0.4955 (mt-10) cc_final: 0.4655 (pt0) REVERT: E 8 LYS cc_start: 0.7626 (tptp) cc_final: 0.7057 (tptp) REVERT: E 167 ASN cc_start: 0.8338 (m-40) cc_final: 0.7936 (m110) REVERT: G 65 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8351 (mt) REVERT: M 42 LYS cc_start: 0.8701 (mmmt) cc_final: 0.8446 (mmtp) REVERT: M 92 GLU cc_start: 0.8433 (mp0) cc_final: 0.8214 (mp0) outliers start: 313 outliers final: 232 residues processed: 1792 average time/residue: 1.1846 time to fit residues: 3686.4776 Evaluate side-chains 1758 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1493 time to evaluate : 7.781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 85 LEU Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain N residue 11 GLN Chi-restraints excluded: chain N residue 113 LEU Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 94 PHE Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 120 TYR Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 130 ARG Chi-restraints excluded: chain U residue 20 SER Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 89 LEU Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain Z residue 27 LYS Chi-restraints excluded: chain Z residue 30 ASP Chi-restraints excluded: chain Z residue 123 GLN Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 104 LEU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 47 ARG Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 3 GLU Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 44 VAL Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 145 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 114 ILE Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 125 VAL Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 166 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 183 ASP Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 319 ASN Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 312 VAL Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 46 THR Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 59 ASN Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 51 ASP Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 136 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 233 GLN Chi-restraints excluded: chain K residue 244 LEU Chi-restraints excluded: chain K residue 253 TRP Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain m residue 145 ASP Chi-restraints excluded: chain m residue 159 ASN Chi-restraints excluded: chain m residue 190 ASP Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 263 LYS Chi-restraints excluded: chain m residue 267 VAL Chi-restraints excluded: chain m residue 277 MET Chi-restraints excluded: chain m residue 297 MET Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 365 ASN Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 420 LYS Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 457 ASP Chi-restraints excluded: chain m residue 475 THR Chi-restraints excluded: chain m residue 487 HIS Chi-restraints excluded: chain m residue 618 ASN Chi-restraints excluded: chain m residue 638 SER Chi-restraints excluded: chain m residue 688 ILE Chi-restraints excluded: chain m residue 696 ILE Chi-restraints excluded: chain m residue 731 PHE Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 785 ILE Chi-restraints excluded: chain D residue 274 ASP Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 342 ILE Chi-restraints excluded: chain D residue 359 ASP Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 457 HIS Chi-restraints excluded: chain D residue 465 ILE Chi-restraints excluded: chain D residue 468 LEU Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 31 ARG Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 214 LYS Chi-restraints excluded: chain W residue 215 VAL Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain l residue 8 GLU Chi-restraints excluded: chain l residue 43 ARG Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 203 SER Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 277 LEU Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 173 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 70 TYR Chi-restraints excluded: chain n residue 106 GLU Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 149 ASN Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain n residue 208 ASN Chi-restraints excluded: chain n residue 242 LEU Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 417 LEU Chi-restraints excluded: chain n residue 436 ILE Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 36 SER Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 75 ILE Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 312 VAL Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 94 ILE Chi-restraints excluded: chain y residue 164 GLN Chi-restraints excluded: chain y residue 211 THR Chi-restraints excluded: chain p residue 113 ASP Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 323 ILE Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 409 SER Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain p residue 440 ILE Chi-restraints excluded: chain q residue 273 ILE Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 514 THR Chi-restraints excluded: chain q residue 532 TYR Chi-restraints excluded: chain q residue 549 ILE Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 165 LEU Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain w residue 34 ILE Chi-restraints excluded: chain w residue 36 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 158 THR Chi-restraints excluded: chain w residue 198 VAL Chi-restraints excluded: chain w residue 218 VAL Chi-restraints excluded: chain w residue 304 ILE Chi-restraints excluded: chain w residue 315 PHE Chi-restraints excluded: chain w residue 655 ILE Chi-restraints excluded: chain w residue 659 THR Chi-restraints excluded: chain w residue 671 LEU Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 725 ILE Chi-restraints excluded: chain w residue 748 VAL Chi-restraints excluded: chain w residue 819 VAL Chi-restraints excluded: chain w residue 827 GLN Chi-restraints excluded: chain I residue 145 VAL Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 271 ASP Chi-restraints excluded: chain I residue 304 GLU Chi-restraints excluded: chain I residue 333 VAL Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 537 VAL Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 540 SER Chi-restraints excluded: chain I residue 541 THR Chi-restraints excluded: chain I residue 575 CYS Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain J residue 197 ASN Chi-restraints excluded: chain J residue 249 GLN Chi-restraints excluded: chain J residue 250 SER Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 69 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 1085 optimal weight: 0.0570 chunk 715 optimal weight: 8.9990 chunk 1152 optimal weight: 5.9990 chunk 703 optimal weight: 4.9990 chunk 546 optimal weight: 0.9990 chunk 800 optimal weight: 8.9990 chunk 1208 optimal weight: 4.9990 chunk 1112 optimal weight: 5.9990 chunk 962 optimal weight: 0.9990 chunk 99 optimal weight: 10.0000 chunk 743 optimal weight: 6.9990 overall best weight: 2.4106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 122 GLN Y 120 GLN h 20 GLN h 108 GLN ** F 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 311 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 176 ASN m 730 ASN D 426 GLN ** l 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 108 ASN ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 379 ASN u 82 ASN v 10 ASN ** w 651 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 552 HIS ** J 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 221 GLN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7954 moved from start: 0.5822 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.317 143081 Z= 0.250 Angle : 0.716 59.200 206125 Z= 0.390 Chirality : 0.039 0.897 25289 Planarity : 0.005 0.143 16131 Dihedral : 22.981 179.891 52129 Min Nonbonded Distance : 1.900 Molprobity Statistics. All-atom Clashscore : 13.58 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.19 % Favored : 93.69 % Rotamer: Outliers : 3.46 % Allowed : 23.91 % Favored : 72.62 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.05 % 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 (0.09), residues: 9511 helix: 0.70 (0.09), residues: 3603 sheet: -1.10 (0.14), residues: 1412 loop : -1.43 (0.09), residues: 4496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.071 0.002 TRP w 60 HIS 0.171 0.001 HIS D 457 PHE 0.020 0.001 PHE F 229 TYR 0.044 0.002 TYR A 149 ARG 0.020 0.000 ARG A 167 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19022 Ramachandran restraints generated. 9511 Oldfield, 0 Emsley, 9511 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1789 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1498 time to evaluate : 8.074 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: L 14 PHE cc_start: 0.8505 (m-10) cc_final: 0.8133 (m-80) REVERT: L 45 LYS cc_start: 0.8500 (tmmt) cc_final: 0.7958 (tptm) REVERT: L 64 LYS cc_start: 0.8291 (tttt) cc_final: 0.7932 (tttm) REVERT: N 11 GLN cc_start: 0.8314 (OUTLIER) cc_final: 0.8046 (mm110) REVERT: R 28 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6787 (tt0) REVERT: R 31 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7242 (mt-10) REVERT: R 108 LYS cc_start: 0.7887 (mtpt) cc_final: 0.7652 (ttmt) REVERT: S 13 ARG cc_start: 0.6377 (OUTLIER) cc_final: 0.5397 (ttm170) REVERT: S 66 GLU cc_start: 0.8047 (tp30) cc_final: 0.7750 (tp30) REVERT: S 134 ASP cc_start: 0.7559 (t0) cc_final: 0.6999 (t0) REVERT: S 136 LYS cc_start: 0.8095 (mttt) cc_final: 0.7666 (mmtp) REVERT: S 142 GLN cc_start: 0.8917 (tt0) cc_final: 0.8644 (tt0) REVERT: T 104 GLU cc_start: 0.4867 (pp20) cc_final: 0.3843 (tt0) REVERT: Z 27 LYS cc_start: 0.8486 (OUTLIER) cc_final: 0.7776 (ptmt) REVERT: Z 134 LEU cc_start: 0.8723 (tm) cc_final: 0.8481 (tp) REVERT: c 13 LYS cc_start: 0.6895 (mttt) cc_final: 0.6538 (mmtt) REVERT: c 38 LYS cc_start: 0.7492 (mtpp) cc_final: 0.7126 (mmtp) REVERT: c 61 MET cc_start: 0.8680 (tmm) cc_final: 0.8262 (ppp) REVERT: d 38 LYS cc_start: 0.8598 (tmtt) cc_final: 0.8202 (mtmm) REVERT: d 48 ASP cc_start: 0.7893 (t70) cc_final: 0.7331 (t70) REVERT: d 61 LYS cc_start: 0.8884 (tppt) cc_final: 0.8187 (tptp) REVERT: d 104 LEU cc_start: 0.7655 (OUTLIER) cc_final: 0.7397 (mp) REVERT: e 24 ARG cc_start: 0.8015 (tpp80) cc_final: 0.7699 (ttt180) REVERT: e 26 HIS cc_start: 0.8392 (t-90) cc_final: 0.8183 (t70) REVERT: e 40 SER cc_start: 0.8927 (t) cc_final: 0.8333 (p) REVERT: e 47 ARG cc_start: 0.8010 (OUTLIER) cc_final: 0.7517 (ttp-170) REVERT: e 80 LYS cc_start: 0.8686 (ttmt) cc_final: 0.8093 (tppt) REVERT: f 3 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7252 (mp0) REVERT: f 48 ARG cc_start: 0.8573 (mmm-85) cc_final: 0.8184 (mmt90) REVERT: g 62 TYR cc_start: 0.8804 (m-80) cc_final: 0.8584 (m-80) REVERT: g 91 ARG cc_start: 0.8275 (ttm110) cc_final: 0.7643 (mtp85) REVERT: g 96 GLU cc_start: 0.8192 (mt-10) cc_final: 0.7930 (tm-30) REVERT: g 110 GLU cc_start: 0.8624 (pt0) cc_final: 0.8351 (pp20) REVERT: i 84 LYS cc_start: 0.8501 (OUTLIER) cc_final: 0.8240 (mtpt) REVERT: k 7 ASP cc_start: 0.6948 (m-30) cc_final: 0.6737 (m-30) REVERT: k 10 GLN cc_start: 0.8014 (tp40) cc_final: 0.7682 (tp40) REVERT: O 156 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8707 (mp) REVERT: V 10 LYS cc_start: 0.7046 (tttt) cc_final: 0.6772 (tptt) REVERT: V 32 ARG cc_start: 0.6054 (tpt170) cc_final: 0.4802 (mmm160) REVERT: V 64 LYS cc_start: 0.7659 (tttm) cc_final: 0.7378 (tttt) REVERT: V 66 LYS cc_start: 0.8628 (mttp) cc_final: 0.8249 (mmmt) REVERT: V 93 LEU cc_start: 0.8078 (OUTLIER) cc_final: 0.7877 (pt) REVERT: a 89 GLN cc_start: 0.6980 (pp30) cc_final: 0.6716 (pp30) REVERT: X 12 LYS cc_start: 0.7727 (tmtt) cc_final: 0.6734 (tptm) REVERT: X 138 ARG cc_start: 0.7997 (ttm110) cc_final: 0.7567 (ttp80) REVERT: Y 87 LYS cc_start: 0.7658 (ttmp) cc_final: 0.6848 (tttm) REVERT: Y 98 ASN cc_start: 0.9138 (m-40) cc_final: 0.8800 (m-40) REVERT: Y 116 LYS cc_start: 0.8491 (mttp) cc_final: 0.8236 (mtpt) REVERT: h 5 LYS cc_start: 0.8246 (mmtp) cc_final: 0.7986 (mmtt) REVERT: h 43 LYS cc_start: 0.8548 (mtmm) cc_final: 0.8056 (tptt) REVERT: F 104 GLN cc_start: 0.8120 (mt0) cc_final: 0.7760 (mm-40) REVERT: B 19 ARG cc_start: 0.7519 (ttp-110) cc_final: 0.7145 (mtt-85) REVERT: B 39 LYS cc_start: 0.7543 (mmtt) cc_final: 0.7009 (mmtt) REVERT: B 62 ARG cc_start: 0.7254 (ttm170) cc_final: 0.6846 (ttt180) REVERT: B 137 TYR cc_start: 0.6917 (t80) cc_final: 0.6619 (t80) REVERT: B 218 ILE cc_start: 0.8528 (OUTLIER) cc_final: 0.8169 (pp) REVERT: B 291 GLU cc_start: 0.7487 (mp0) cc_final: 0.7246 (mp0) REVERT: B 318 LYS cc_start: 0.7938 (OUTLIER) cc_final: 0.7385 (mmtm) REVERT: B 348 ARG cc_start: 0.8122 (mmp80) cc_final: 0.7882 (mmt-90) REVERT: C 14 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7006 (mm-30) REVERT: C 18 ASN cc_start: 0.7599 (t0) cc_final: 0.7124 (p0) REVERT: C 108 LYS cc_start: 0.9053 (mtmt) cc_final: 0.8788 (mtmm) REVERT: C 141 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7196 (mtt-85) REVERT: H 1 MET cc_start: 0.7522 (tmm) cc_final: 0.7083 (tmm) REVERT: H 23 ARG cc_start: 0.8215 (OUTLIER) cc_final: 0.6020 (mtp180) REVERT: H 26 LYS cc_start: 0.7490 (OUTLIER) cc_final: 0.7159 (ttpp) REVERT: H 180 TYR cc_start: 0.8799 (m-80) cc_final: 0.8192 (m-80) REVERT: A 50 GLN cc_start: 0.8767 (tp40) cc_final: 0.7939 (pp30) REVERT: A 73 GLN cc_start: 0.8300 (mt0) cc_final: 0.7847 (pt0) REVERT: A 225 LEU cc_start: 0.8754 (tp) cc_final: 0.8432 (tt) REVERT: A 238 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7599 (pm20) REVERT: K 46 LYS cc_start: 0.7496 (ttpt) cc_final: 0.6994 (mmmt) REVERT: K 84 ASN cc_start: 0.6121 (t0) cc_final: 0.5529 (m-40) REVERT: K 130 SER cc_start: 0.7550 (p) cc_final: 0.7205 (t) REVERT: K 131 ASP cc_start: 0.8108 (m-30) cc_final: 0.7509 (m-30) REVERT: K 215 LYS cc_start: 0.7310 (tptt) cc_final: 0.6825 (mttt) REVERT: K 254 LEU cc_start: 0.3698 (OUTLIER) cc_final: 0.2972 (mt) REVERT: K 259 PHE cc_start: 0.5870 (m-80) cc_final: 0.5662 (m-10) REVERT: m 190 ASP cc_start: 0.6756 (OUTLIER) cc_final: 0.6314 (t0) REVERT: m 206 LEU cc_start: 0.6619 (mm) cc_final: 0.6332 (mt) REVERT: m 220 GLU cc_start: 0.7066 (mt-10) cc_final: 0.6762 (mp0) REVERT: m 234 ASP cc_start: 0.7247 (t0) cc_final: 0.6679 (t70) REVERT: m 254 MET cc_start: 0.5802 (ttt) cc_final: 0.5161 (mtm) REVERT: m 263 LYS cc_start: 0.7445 (OUTLIER) cc_final: 0.7179 (mmmm) REVERT: m 267 VAL cc_start: 0.7803 (OUTLIER) cc_final: 0.7360 (m) REVERT: m 277 MET cc_start: 0.7863 (OUTLIER) cc_final: 0.6906 (mpp) REVERT: m 292 LYS cc_start: 0.7817 (tmtt) cc_final: 0.7059 (mmtt) REVERT: m 293 LYS cc_start: 0.7920 (mtpt) cc_final: 0.7622 (tttt) REVERT: m 295 LYS cc_start: 0.8069 (mttt) cc_final: 0.7656 (mmmt) REVERT: m 299 GLU cc_start: 0.7502 (mt-10) cc_final: 0.7114 (mt-10) REVERT: m 492 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7422 (tm-30) REVERT: m 666 ASP cc_start: 0.6875 (t0) cc_final: 0.5911 (t0) REVERT: m 669 GLN cc_start: 0.7033 (mp10) cc_final: 0.6532 (mp10) REVERT: m 710 ASP cc_start: 0.7052 (m-30) cc_final: 0.6531 (t0) REVERT: D 313 ASP cc_start: 0.6755 (m-30) cc_final: 0.6293 (t0) REVERT: D 330 ASN cc_start: 0.7469 (m110) cc_final: 0.7022 (p0) REVERT: D 434 LYS cc_start: 0.7898 (mtpt) cc_final: 0.7476 (mmtm) REVERT: W 31 ARG cc_start: 0.7500 (OUTLIER) cc_final: 0.7278 (mtp180) REVERT: W 41 TRP cc_start: 0.6426 (m100) cc_final: 0.6130 (m100) REVERT: W 104 PHE cc_start: 0.7097 (m-80) cc_final: 0.6887 (m-80) REVERT: W 196 ASP cc_start: 0.8273 (t70) cc_final: 0.7110 (m-30) REVERT: W 199 GLN cc_start: 0.7374 (mt0) cc_final: 0.6819 (mt0) REVERT: l 2 ARG cc_start: 0.6633 (ptt90) cc_final: 0.5582 (ptp-170) REVERT: l 7 GLU cc_start: 0.7037 (tp30) cc_final: 0.6725 (tp30) REVERT: l 26 PHE cc_start: 0.7958 (m-10) cc_final: 0.7692 (m-10) REVERT: l 30 ASN cc_start: 0.6386 (m110) cc_final: 0.5908 (m110) REVERT: l 40 GLN cc_start: 0.6125 (tp40) cc_final: 0.5846 (tp40) REVERT: l 43 ARG cc_start: 0.6824 (OUTLIER) cc_final: 0.5185 (ttt180) REVERT: l 78 LYS cc_start: 0.7339 (pttt) cc_final: 0.6865 (ptmm) REVERT: l 96 LYS cc_start: 0.7386 (mttt) cc_final: 0.7154 (mttm) REVERT: l 100 LYS cc_start: 0.7079 (mmmt) cc_final: 0.6170 (ttpp) REVERT: l 115 LYS cc_start: 0.5910 (tptm) cc_final: 0.4704 (tmtt) REVERT: l 136 MET cc_start: 0.4732 (mmm) cc_final: 0.3396 (tpt) REVERT: l 156 MET cc_start: 0.6908 (tmm) cc_final: 0.6359 (tmm) REVERT: b 39 ILE cc_start: 0.7392 (OUTLIER) cc_final: 0.7029 (mt) REVERT: b 73 ASP cc_start: 0.7698 (m-30) cc_final: 0.6888 (t0) REVERT: b 232 MET cc_start: 0.2802 (mtt) cc_final: 0.1287 (mpp) REVERT: b 278 PHE cc_start: 0.7205 (p90) cc_final: 0.6642 (p90) REVERT: b 414 VAL cc_start: 0.8241 (t) cc_final: 0.7986 (m) REVERT: b 419 LYS cc_start: 0.7338 (mptt) cc_final: 0.6419 (tppt) REVERT: b 432 MET cc_start: 0.7533 (tpt) cc_final: 0.7241 (tpt) REVERT: o 116 ASP cc_start: 0.7409 (p0) cc_final: 0.6696 (p0) REVERT: o 139 PHE cc_start: 0.8125 (m-80) cc_final: 0.7642 (m-80) REVERT: o 143 GLU cc_start: 0.5814 (tt0) cc_final: 0.5086 (tp30) REVERT: o 146 MET cc_start: 0.7417 (mmm) cc_final: 0.7081 (mmt) REVERT: o 180 LYS cc_start: 0.8562 (mtmt) cc_final: 0.8102 (mtpt) REVERT: o 182 ARG cc_start: 0.6648 (ttp80) cc_final: 0.5545 (tpt90) REVERT: n 31 ASP cc_start: 0.8187 (m-30) cc_final: 0.7773 (m-30) REVERT: n 149 ASN cc_start: 0.8768 (OUTLIER) cc_final: 0.8087 (m-40) REVERT: n 158 ASP cc_start: 0.8728 (t0) cc_final: 0.8243 (m-30) REVERT: n 196 GLU cc_start: 0.7598 (pp20) cc_final: 0.7191 (pp20) REVERT: n 252 LYS cc_start: 0.7621 (mttt) cc_final: 0.7100 (tptt) REVERT: n 254 LYS cc_start: 0.6531 (mtmm) cc_final: 0.5648 (pptt) REVERT: n 255 ILE cc_start: 0.6817 (tt) cc_final: 0.5955 (mt) REVERT: n 393 MET cc_start: 0.7018 (mmt) cc_final: 0.6694 (ttt) REVERT: n 583 ASN cc_start: 0.7883 (m110) cc_final: 0.7456 (t0) REVERT: r 181 LYS cc_start: 0.8708 (mtmt) cc_final: 0.8416 (mtpp) REVERT: r 212 LEU cc_start: 0.7931 (OUTLIER) cc_final: 0.7651 (mt) REVERT: s 32 LYS cc_start: 0.7075 (mtpp) cc_final: 0.6665 (mttm) REVERT: s 35 LYS cc_start: 0.6814 (mttt) cc_final: 0.6280 (mttt) REVERT: t 59 GLU cc_start: 0.8553 (OUTLIER) cc_final: 0.8252 (mp0) REVERT: t 98 ASP cc_start: 0.7717 (m-30) cc_final: 0.6950 (m-30) REVERT: t 157 ASN cc_start: 0.7057 (t0) cc_final: 0.6741 (p0) REVERT: t 161 LYS cc_start: 0.7625 (mtpt) cc_final: 0.6980 (mmmt) REVERT: t 184 TYR cc_start: 0.7747 (t80) cc_final: 0.7454 (t80) REVERT: t 231 ASP cc_start: 0.8406 (p0) cc_final: 0.8113 (p0) REVERT: y 8 GLU cc_start: 0.8195 (OUTLIER) cc_final: 0.6757 (mm-30) REVERT: y 127 GLU cc_start: 0.7644 (mt-10) cc_final: 0.7348 (tm-30) REVERT: y 131 ASP cc_start: 0.7896 (m-30) cc_final: 0.7127 (m-30) REVERT: y 138 PHE cc_start: 0.7347 (m-80) cc_final: 0.7108 (m-80) REVERT: z 30 GLU cc_start: 0.7715 (tm-30) cc_final: 0.7003 (pt0) REVERT: p 277 ARG cc_start: 0.4292 (mtt180) cc_final: 0.4066 (mtp85) REVERT: p 411 MET cc_start: 0.7822 (mmm) cc_final: 0.7213 (mmp) REVERT: q 248 LYS cc_start: 0.6218 (mtpt) cc_final: 0.5609 (tttp) REVERT: q 281 ARG cc_start: 0.3459 (mtt180) cc_final: 0.2831 (ptt180) REVERT: q 283 ARG cc_start: 0.7240 (mmm-85) cc_final: 0.6896 (tpt170) REVERT: q 319 THR cc_start: 0.7619 (m) cc_final: 0.7285 (p) REVERT: q 330 GLN cc_start: 0.6279 (mt0) cc_final: 0.5804 (pt0) REVERT: q 368 LYS cc_start: 0.5377 (mmmt) cc_final: 0.4992 (mmmt) REVERT: q 372 CYS cc_start: 0.6256 (m) cc_final: 0.5167 (t) REVERT: q 483 GLU cc_start: 0.5943 (mt-10) cc_final: 0.5620 (tt0) REVERT: q 490 ASP cc_start: 0.6613 (m-30) cc_final: 0.6133 (p0) REVERT: q 500 LYS cc_start: 0.7218 (mtpm) cc_final: 0.6581 (mtmm) REVERT: q 511 GLU cc_start: 0.5703 (mt-10) cc_final: 0.4969 (mt-10) REVERT: q 520 LYS cc_start: 0.5986 (mttt) cc_final: 0.5763 (mmtt) REVERT: q 529 ARG cc_start: 0.5773 (mtt180) cc_final: 0.5316 (tpp-160) REVERT: q 548 LYS cc_start: 0.5494 (ttpp) cc_final: 0.4502 (tmtt) REVERT: u 24 ASN cc_start: 0.8657 (m110) cc_final: 0.8348 (m110) REVERT: u 107 PHE cc_start: 0.8510 (t80) cc_final: 0.8300 (t80) REVERT: v 6 LYS cc_start: 0.8481 (mttt) cc_final: 0.7945 (mtpp) REVERT: v 23 ASP cc_start: 0.7843 (m-30) cc_final: 0.7042 (m-30) REVERT: v 24 LYS cc_start: 0.8638 (mttt) cc_final: 0.8215 (mtmt) REVERT: v 29 ASN cc_start: 0.7369 (m110) cc_final: 0.6944 (m-40) REVERT: v 60 GLN cc_start: 0.7255 (mm110) cc_final: 0.6985 (mp10) REVERT: w 38 GLU cc_start: 0.7470 (tt0) cc_final: 0.7106 (tt0) REVERT: w 82 MET cc_start: 0.5385 (ppp) cc_final: 0.5120 (ppp) REVERT: w 99 ASP cc_start: 0.6872 (m-30) cc_final: 0.6592 (p0) REVERT: w 291 LYS cc_start: 0.6837 (ptpp) cc_final: 0.5943 (tmtt) REVERT: w 313 LYS cc_start: 0.8110 (mttt) cc_final: 0.7404 (tmmt) REVERT: w 315 PHE cc_start: 0.5124 (OUTLIER) cc_final: 0.4775 (m-10) REVERT: w 317 MET cc_start: 0.7237 (ttp) cc_final: 0.6997 (tmm) REVERT: w 649 GLU cc_start: 0.8300 (tp30) cc_final: 0.7627 (tp30) REVERT: w 671 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.7983 (pt) REVERT: w 746 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7232 (mtm180) REVERT: w 827 GLN cc_start: 0.8191 (OUTLIER) cc_final: 0.6994 (mp10) REVERT: I 316 ARG cc_start: 0.7036 (ttm110) cc_final: 0.6604 (mtm110) REVERT: I 382 GLN cc_start: 0.7498 (mm-40) cc_final: 0.7270 (tt0) REVERT: I 399 ARG cc_start: 0.8753 (tpp80) cc_final: 0.8547 (tpp80) REVERT: I 526 ASP cc_start: 0.6401 (t0) cc_final: 0.6189 (t0) REVERT: J 197 ASN cc_start: 0.6896 (OUTLIER) cc_final: 0.6575 (p0) REVERT: J 249 GLN cc_start: 0.7942 (OUTLIER) cc_final: 0.6431 (tm130) REVERT: J 259 ASP cc_start: 0.7595 (m-30) cc_final: 0.7279 (m-30) REVERT: J 269 LYS cc_start: 0.7828 (mttp) cc_final: 0.7230 (tmtt) REVERT: J 273 ASP cc_start: 0.8030 (t0) cc_final: 0.7553 (t0) REVERT: J 303 GLU cc_start: 0.4961 (mt-10) cc_final: 0.4656 (pt0) REVERT: E 8 LYS cc_start: 0.7632 (tptp) cc_final: 0.7059 (tptp) REVERT: E 167 ASN cc_start: 0.8343 (m-40) cc_final: 0.7941 (m110) REVERT: G 65 LEU cc_start: 0.8586 (OUTLIER) cc_final: 0.8355 (mt) REVERT: M 42 LYS cc_start: 0.8708 (mmmt) cc_final: 0.8446 (mmtp) REVERT: M 92 GLU cc_start: 0.8433 (mp0) cc_final: 0.8214 (mp0) outliers start: 291 outliers final: 244 residues processed: 1694 average time/residue: 1.1562 time to fit residues: 3410.7559 Evaluate side-chains 1767 residues out of total 8410 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1491 time to evaluate : 7.811 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain L residue 85 LEU Chi-restraints excluded: chain L residue 121 SER Chi-restraints excluded: chain L residue 124 ILE Chi-restraints excluded: chain N residue 11 GLN Chi-restraints excluded: chain N residue 113 LEU Chi-restraints excluded: chain N residue 133 ILE Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 183 THR Chi-restraints excluded: chain Q residue 94 PHE Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain R residue 30 SER Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 120 TYR Chi-restraints excluded: chain S residue 13 ARG Chi-restraints excluded: chain S residue 32 SER Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain S residue 170 THR Chi-restraints excluded: chain T residue 130 ARG Chi-restraints excluded: chain U residue 20 SER Chi-restraints excluded: chain U residue 55 THR Chi-restraints excluded: chain U residue 100 THR Chi-restraints excluded: chain Z residue 27 LYS Chi-restraints excluded: chain Z residue 30 ASP Chi-restraints excluded: chain Z residue 123 GLN Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 39 SER Chi-restraints excluded: chain c residue 87 VAL Chi-restraints excluded: chain c residue 101 LEU Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 76 SER Chi-restraints excluded: chain d residue 104 LEU Chi-restraints excluded: chain d residue 106 THR Chi-restraints excluded: chain e residue 47 ARG Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain f residue 3 GLU Chi-restraints excluded: chain f residue 7 LEU Chi-restraints excluded: chain f residue 74 THR Chi-restraints excluded: chain f residue 98 VAL Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain i residue 21 THR Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain j residue 58 THR Chi-restraints excluded: chain j residue 59 THR Chi-restraints excluded: chain k residue 24 THR Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain O residue 145 VAL Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain V residue 54 LEU Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 93 LEU Chi-restraints excluded: chain V residue 114 ILE Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 125 VAL Chi-restraints excluded: chain P residue 9 THR Chi-restraints excluded: chain P residue 24 VAL Chi-restraints excluded: chain P residue 65 SER Chi-restraints excluded: chain P residue 79 THR Chi-restraints excluded: chain P residue 92 GLN Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 166 VAL Chi-restraints excluded: chain P residue 168 LEU Chi-restraints excluded: chain P residue 181 ARG Chi-restraints excluded: chain X residue 37 THR Chi-restraints excluded: chain X residue 57 LEU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain Y residue 56 VAL Chi-restraints excluded: chain h residue 37 SER Chi-restraints excluded: chain h residue 79 ASP Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 228 SER Chi-restraints excluded: chain B residue 54 THR Chi-restraints excluded: chain B residue 55 THR Chi-restraints excluded: chain B residue 77 THR Chi-restraints excluded: chain B residue 79 VAL Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 216 ASP Chi-restraints excluded: chain B residue 218 ILE Chi-restraints excluded: chain B residue 318 LYS Chi-restraints excluded: chain B residue 322 ILE Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain C residue 34 ILE Chi-restraints excluded: chain C residue 63 GLU Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain C residue 181 VAL Chi-restraints excluded: chain C residue 222 VAL Chi-restraints excluded: chain C residue 227 THR Chi-restraints excluded: chain C residue 256 THR Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 310 THR Chi-restraints excluded: chain C residue 312 VAL Chi-restraints excluded: chain H residue 23 ARG Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain H residue 46 THR Chi-restraints excluded: chain H residue 52 LEU Chi-restraints excluded: chain H residue 68 LEU Chi-restraints excluded: chain H residue 146 LEU Chi-restraints excluded: chain A residue 36 ILE Chi-restraints excluded: chain A residue 41 VAL Chi-restraints excluded: chain A residue 51 ASP Chi-restraints excluded: chain A residue 86 VAL Chi-restraints excluded: chain A residue 181 ILE Chi-restraints excluded: chain A residue 186 ILE Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 224 ILE Chi-restraints excluded: chain K residue 74 LEU Chi-restraints excluded: chain K residue 81 ILE Chi-restraints excluded: chain K residue 136 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 202 VAL Chi-restraints excluded: chain K residue 233 GLN Chi-restraints excluded: chain K residue 244 LEU Chi-restraints excluded: chain K residue 253 TRP Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain m residue 145 ASP Chi-restraints excluded: chain m residue 190 ASP Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 263 LYS Chi-restraints excluded: chain m residue 267 VAL Chi-restraints excluded: chain m residue 277 MET Chi-restraints excluded: chain m residue 329 LEU Chi-restraints excluded: chain m residue 349 GLU Chi-restraints excluded: chain m residue 365 ASN Chi-restraints excluded: chain m residue 400 VAL Chi-restraints excluded: chain m residue 420 LYS Chi-restraints excluded: chain m residue 440 VAL Chi-restraints excluded: chain m residue 457 ASP Chi-restraints excluded: chain m residue 475 THR Chi-restraints excluded: chain m residue 618 ASN Chi-restraints excluded: chain m residue 638 SER Chi-restraints excluded: chain m residue 688 ILE Chi-restraints excluded: chain m residue 696 ILE Chi-restraints excluded: chain m residue 731 PHE Chi-restraints excluded: chain m residue 740 SER Chi-restraints excluded: chain m residue 785 ILE Chi-restraints excluded: chain m residue 807 THR Chi-restraints excluded: chain D residue 274 ASP Chi-restraints excluded: chain D residue 294 VAL Chi-restraints excluded: chain D residue 329 THR Chi-restraints excluded: chain D residue 342 ILE Chi-restraints excluded: chain D residue 359 ASP Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 422 ILE Chi-restraints excluded: chain D residue 465 ILE Chi-restraints excluded: chain D residue 468 LEU Chi-restraints excluded: chain W residue 15 THR Chi-restraints excluded: chain W residue 31 ARG Chi-restraints excluded: chain W residue 99 VAL Chi-restraints excluded: chain W residue 214 LYS Chi-restraints excluded: chain W residue 215 VAL Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain W residue 228 VAL Chi-restraints excluded: chain W residue 231 THR Chi-restraints excluded: chain l residue 8 GLU Chi-restraints excluded: chain l residue 28 VAL Chi-restraints excluded: chain l residue 43 ARG Chi-restraints excluded: chain l residue 117 HIS Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 39 ILE Chi-restraints excluded: chain b residue 86 TYR Chi-restraints excluded: chain b residue 89 ASN Chi-restraints excluded: chain b residue 145 ASP Chi-restraints excluded: chain b residue 169 THR Chi-restraints excluded: chain b residue 194 VAL Chi-restraints excluded: chain b residue 217 GLN Chi-restraints excluded: chain b residue 233 ASN Chi-restraints excluded: chain b residue 250 VAL Chi-restraints excluded: chain b residue 277 LEU Chi-restraints excluded: chain b residue 401 ASP Chi-restraints excluded: chain o residue 117 LEU Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 156 LEU Chi-restraints excluded: chain o residue 173 ILE Chi-restraints excluded: chain o residue 183 VAL Chi-restraints excluded: chain n residue 27 VAL Chi-restraints excluded: chain n residue 70 TYR Chi-restraints excluded: chain n residue 106 GLU Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 149 ASN Chi-restraints excluded: chain n residue 151 VAL Chi-restraints excluded: chain n residue 197 VAL Chi-restraints excluded: chain n residue 242 LEU Chi-restraints excluded: chain n residue 412 VAL Chi-restraints excluded: chain n residue 417 LEU Chi-restraints excluded: chain n residue 436 ILE Chi-restraints excluded: chain r residue 18 LEU Chi-restraints excluded: chain r residue 36 SER Chi-restraints excluded: chain r residue 212 LEU Chi-restraints excluded: chain r residue 225 VAL Chi-restraints excluded: chain r residue 228 LEU Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain s residue 11 THR Chi-restraints excluded: chain t residue 59 GLU Chi-restraints excluded: chain t residue 75 ILE Chi-restraints excluded: chain t residue 133 THR Chi-restraints excluded: chain t residue 147 VAL Chi-restraints excluded: chain t residue 312 VAL Chi-restraints excluded: chain y residue 8 GLU Chi-restraints excluded: chain y residue 59 ILE Chi-restraints excluded: chain y residue 78 ASP Chi-restraints excluded: chain y residue 92 VAL Chi-restraints excluded: chain y residue 94 ILE Chi-restraints excluded: chain y residue 114 VAL Chi-restraints excluded: chain y residue 211 THR Chi-restraints excluded: chain p residue 113 ASP Chi-restraints excluded: chain p residue 219 ASN Chi-restraints excluded: chain p residue 323 ILE Chi-restraints excluded: chain p residue 349 SER Chi-restraints excluded: chain p residue 409 SER Chi-restraints excluded: chain p residue 427 ASP Chi-restraints excluded: chain p residue 440 ILE Chi-restraints excluded: chain q residue 273 ILE Chi-restraints excluded: chain q residue 299 ILE Chi-restraints excluded: chain q residue 379 ASN Chi-restraints excluded: chain q residue 400 VAL Chi-restraints excluded: chain q residue 403 TYR Chi-restraints excluded: chain q residue 477 THR Chi-restraints excluded: chain q residue 502 VAL Chi-restraints excluded: chain q residue 514 THR Chi-restraints excluded: chain q residue 532 TYR Chi-restraints excluded: chain q residue 549 ILE Chi-restraints excluded: chain u residue 52 THR Chi-restraints excluded: chain u residue 68 THR Chi-restraints excluded: chain v residue 165 LEU Chi-restraints excluded: chain v residue 200 PHE Chi-restraints excluded: chain w residue 34 ILE Chi-restraints excluded: chain w residue 36 ILE Chi-restraints excluded: chain w residue 63 VAL Chi-restraints excluded: chain w residue 158 THR Chi-restraints excluded: chain w residue 198 VAL Chi-restraints excluded: chain w residue 218 VAL Chi-restraints excluded: chain w residue 304 ILE Chi-restraints excluded: chain w residue 315 PHE Chi-restraints excluded: chain w residue 655 ILE Chi-restraints excluded: chain w residue 659 THR Chi-restraints excluded: chain w residue 671 LEU Chi-restraints excluded: chain w residue 685 ASN Chi-restraints excluded: chain w residue 691 ASP Chi-restraints excluded: chain w residue 725 ILE Chi-restraints excluded: chain w residue 748 VAL Chi-restraints excluded: chain w residue 819 VAL Chi-restraints excluded: chain w residue 827 GLN Chi-restraints excluded: chain I residue 145 VAL Chi-restraints excluded: chain I residue 189 ILE Chi-restraints excluded: chain I residue 271 ASP Chi-restraints excluded: chain I residue 304 GLU Chi-restraints excluded: chain I residue 333 VAL Chi-restraints excluded: chain I residue 365 ASP Chi-restraints excluded: chain I residue 451 VAL Chi-restraints excluded: chain I residue 483 ILE Chi-restraints excluded: chain I residue 486 THR Chi-restraints excluded: chain I residue 537 VAL Chi-restraints excluded: chain I residue 539 VAL Chi-restraints excluded: chain I residue 540 SER Chi-restraints excluded: chain I residue 541 THR Chi-restraints excluded: chain I residue 594 LEU Chi-restraints excluded: chain J residue 197 ASN Chi-restraints excluded: chain J residue 249 GLN Chi-restraints excluded: chain J residue 250 SER Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain G residue 206 GLU Chi-restraints excluded: chain M residue 15 VAL Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 69 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1213 random chunks: chunk 590 optimal weight: 0.4980 chunk 764 optimal weight: 0.1980 chunk 1025 optimal weight: 7.9990 chunk 294 optimal weight: 2.9990 chunk 887 optimal weight: 0.7980 chunk 142 optimal weight: 10.0000 chunk 267 optimal weight: 6.9990 chunk 963 optimal weight: 7.9990 chunk 403 optimal weight: 0.0070 chunk 989 optimal weight: 7.9990 chunk 122 optimal weight: 10.0000 overall best weight: 0.9000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** f 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 20 GLN h 108 GLN F 237 ASN ** B 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 319 ASN ** C 311 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 94 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 730 ASN ** D 323 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 426 GLN ** l 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 108 ASN ** n 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 561 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 379 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 115 ASN ** w 651 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 552 HIS ** J 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 221 GLN J 319 GLN ** G 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3895 r_free = 0.3895 target = 0.156081 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.129208 restraints weight = 225072.573| |-----------------------------------------------------------------------------| r_work (start): 0.3537 rms_B_bonded: 1.16 r_work: 0.3340 rms_B_bonded: 3.22 restraints_weight: 0.5000 r_work (final): 0.3340 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3336 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3336 r_free = 0.3336 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.17 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3310 r_free = 0.3310 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3310 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 0.5826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.283 143081 Z= 0.229 Angle : 0.711 59.199 206125 Z= 0.387 Chirality : 0.038 0.606 25289 Planarity : 0.005 0.132 16131 Dihedral : 22.980 179.925 52129 Min Nonbonded Distance : 1.809 Molprobity Statistics. All-atom Clashscore : 13.81 Ramachandran Plot: Outliers : 0.12 % Allowed : 6.20 % Favored : 93.68 % Rotamer: Outliers : 3.50 % Allowed : 23.83 % Favored : 72.67 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 2.84 % Cis-general : 0.01 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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 (0.09), residues: 9511 helix: 0.70 (0.09), residues: 3603 sheet: -1.10 (0.14), residues: 1412 loop : -1.43 (0.09), residues: 4496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.001 TRP w 60 HIS 0.158 0.001 HIS D 457 PHE 0.021 0.001 PHE F 229 TYR 0.041 0.001 TYR A 149 ARG 0.017 0.000 ARG A 167 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 53744.62 seconds wall clock time: 928 minutes 42.55 seconds (55722.55 seconds total)