Starting phenix.real_space_refine on Thu Mar 21 01:38:27 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hiy_0232/03_2024/6hiy_0232_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hiy_0232/03_2024/6hiy_0232.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.27 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hiy_0232/03_2024/6hiy_0232.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hiy_0232/03_2024/6hiy_0232.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hiy_0232/03_2024/6hiy_0232_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hiy_0232/03_2024/6hiy_0232_neut_updated.pdb" } resolution = 3.27 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.018 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 4 6.06 5 P 478 5.49 5 Mg 36 5.21 5 S 435 5.16 5 C 61931 2.51 5 N 18189 2.21 5 O 19707 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "DA PHE 254": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA ARG 314": "NH1" <-> "NH2" Residue "DA GLU 688": "OE1" <-> "OE2" Residue "DA ARG 694": "NH1" <-> "NH2" Residue "DA ARG 729": "NH1" <-> "NH2" Residue "DA ARG 739": "NH1" <-> "NH2" Residue "DA PHE 818": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA GLU 992": "OE1" <-> "OE2" Residue "DA ARG 994": "NH1" <-> "NH2" Residue "DA TYR 1014": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 1130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA ARG 1403": "NH1" <-> "NH2" Residue "DA ARG 1406": "NH1" <-> "NH2" Residue "DA ARG 1590": "NH1" <-> "NH2" Residue "DD ARG 339": "NH1" <-> "NH2" Residue "DD ARG 626": "NH1" <-> "NH2" Residue "DD GLU 801": "OE1" <-> "OE2" Residue "DI ARG 66": "NH1" <-> "NH2" Residue "DI ARG 123": "NH1" <-> "NH2" Residue "DI GLU 230": "OE1" <-> "OE2" Residue "DM PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DM ARG 284": "NH1" <-> "NH2" Residue "DN ARG 45": "NH1" <-> "NH2" Residue "DN ARG 262": "NH1" <-> "NH2" Residue "DN TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DP GLU 108": "OE1" <-> "OE2" Residue "DP ARG 109": "NH1" <-> "NH2" Residue "DP ARG 124": "NH1" <-> "NH2" Residue "DP TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DP TYR 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DQ ARG 58": "NH1" <-> "NH2" Residue "DQ ARG 127": "NH1" <-> "NH2" Residue "DQ PHE 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DR ARG 12": "NH1" <-> "NH2" Residue "DR ARG 73": "NH1" <-> "NH2" Residue "DR GLU 74": "OE1" <-> "OE2" Residue "DS TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DU ARG 25": "NH1" <-> "NH2" Residue "DU GLU 154": "OE1" <-> "OE2" Residue "CE ARG 27": "NH1" <-> "NH2" Residue "CE GLU 188": "OE1" <-> "OE2" Residue "CE ARG 231": "NH1" <-> "NH2" Residue "CE ARG 341": "NH1" <-> "NH2" Residue "CI ARG 182": "NH1" <-> "NH2" Residue "CI ARG 241": "NH1" <-> "NH2" Residue "CI ARG 279": "NH1" <-> "NH2" Residue "CK ARG 123": "NH1" <-> "NH2" Residue "CK PHE 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CK PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL GLU 122": "OE1" <-> "OE2" Residue "CP ARG 10": "NH1" <-> "NH2" Residue "CQ ARG 70": "NH1" <-> "NH2" Residue "CQ ARG 194": "NH1" <-> "NH2" Residue "CR ARG 70": "NH1" <-> "NH2" Residue "CR ARG 237": "NH1" <-> "NH2" Residue "CU ARG 69": "NH1" <-> "NH2" Residue "Ca ARG 67": "NH1" <-> "NH2" Residue "Ca ARG 254": "NH1" <-> "NH2" Residue "Cb GLU 108": "OE1" <-> "OE2" Residue "Cb GLU 193": "OE1" <-> "OE2" Residue "Cb ARG 223": "NH1" <-> "NH2" Residue "Cb TYR 300": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cb GLU 303": "OE1" <-> "OE2" Residue "Cd GLU 75": "OE1" <-> "OE2" Residue "Cd GLU 217": "OE1" <-> "OE2" Residue "Cd ARG 255": "NH1" <-> "NH2" Residue "Cj ARG 139": "NH1" <-> "NH2" Residue "Cj GLU 177": "OE1" <-> "OE2" Residue "Cm ARG 64": "NH1" <-> "NH2" Residue "Cm GLU 66": "OE1" <-> "OE2" Residue "Cm TYR 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cp ARG 67": "NH1" <-> "NH2" Residue "Cp GLU 119": "OE1" <-> "OE2" Residue "Cq PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cq ARG 111": "NH1" <-> "NH2" Residue "Cq TYR 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cr ARG 13": "NH1" <-> "NH2" Residue "Cr ARG 17": "NH1" <-> "NH2" Residue "Cr PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cr ARG 119": "NH1" <-> "NH2" Residue "Cv PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Cv ARG 240": "NH1" <-> "NH2" Residue "Cv GLU 263": "OE1" <-> "OE2" Residue "Cv ARG 457": "NH1" <-> "NH2" Residue "Cv ARG 641": "NH1" <-> "NH2" Residue "Cv GLU 821": "OE1" <-> "OE2" Residue "Cv ARG 823": "NH1" <-> "NH2" Residue "Cv ARG 851": "NH1" <-> "NH2" Residue "Cv ARG 856": "NH1" <-> "NH2" Residue "Cv ARG 906": "NH1" <-> "NH2" Residue "Cv GLU 1060": "OE1" <-> "OE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 100780 Number of models: 1 Model: "" Number of chains: 49 Chain: "DA" Number of atoms: 11489 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1426, 11489 Classifications: {'peptide': 1426} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PCIS': 1, 'PTRANS': 67, 'TRANS': 1357} Chain breaks: 2 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 35 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 13 Chain: "DD" Number of atoms: 6523 Number of conformers: 1 Conformer: "" Number of residues, atoms: 791, 6523 Classifications: {'peptide': 791} Link IDs: {'PTRANS': 50, 'TRANS': 740} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "DI" Number of atoms: 3182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 390, 3182 Classifications: {'peptide': 390} Link IDs: {'PTRANS': 15, 'TRANS': 374} Chain: "DL" Number of atoms: 1134 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1134 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 7, 'TRANS': 132} Chain: "DM" Number of atoms: 2430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 294, 2430 Classifications: {'peptide': 294} Link IDs: {'PTRANS': 14, 'TRANS': 279} Chain: "DN" Number of atoms: 2091 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2091 Classifications: {'peptide': 257} Link IDs: {'PCIS': 2, 'PTRANS': 20, 'TRANS': 234} Chain breaks: 1 Chain: "DO" Number of atoms: 1804 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1804 Classifications: {'peptide': 222} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "DP" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1760 Classifications: {'peptide': 207} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 193} Chain: "DQ" Number of atoms: 2061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 256, 2061 Classifications: {'peptide': 256} Link IDs: {'PTRANS': 16, 'TRANS': 239} Chain: "DR" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 251, 2025 Classifications: {'peptide': 251} Link IDs: {'PTRANS': 26, 'TRANS': 224} Chain breaks: 1 Chain: "DS" Number of atoms: 1904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1904 Classifications: {'peptide': 238} Link IDs: {'PTRANS': 12, 'TRANS': 225} Chain breaks: 1 Chain: "DU" Number of atoms: 1754 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1754 Classifications: {'peptide': 213} Link IDs: {'PTRANS': 13, 'TRANS': 199} Chain: "DZ" Number of atoms: 697 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 697 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 4, 'TRANS': 77} Chain: "Da" Number of atoms: 501 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 501 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 2, 'TRANS': 52} Chain: "CE" Number of atoms: 3399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3399 Classifications: {'peptide': 417} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 392} Chain breaks: 1 Chain: "CF" Number of atoms: 1292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1292 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 6, 'TRANS': 152} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 20 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 16 Chain: "CH" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 273, 2228 Classifications: {'peptide': 273} Link IDs: {'PTRANS': 14, 'TRANS': 258} Chain: "CI" Number of atoms: 1632 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1632 Classifications: {'peptide': 202} Link IDs: {'PTRANS': 6, 'TRANS': 195} Chain: "CK" Number of atoms: 1980 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1980 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 12, 'TRANS': 228} Chain breaks: 1 Chain: "CL" Number of atoms: 733 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 733 Classifications: {'peptide': 87} Link IDs: {'PCIS': 1, 'PTRANS': 2, 'TRANS': 83} Chain: "CO" Number of atoms: 3003 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 3003 Classifications: {'peptide': 361} Link IDs: {'PTRANS': 24, 'TRANS': 336} Chain: "CP" Number of atoms: 1489 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1489 Classifications: {'peptide': 180} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 165} Chain: "CQ" Number of atoms: 1584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1584 Classifications: {'peptide': 190} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 178} Chain: "CR" Number of atoms: 2567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 314, 2567 Classifications: {'peptide': 314} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 291} Chain: "CU" Number of atoms: 1538 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1538 Classifications: {'peptide': 184} Link IDs: {'PTRANS': 6, 'TRANS': 177} Chain: "CZ" Number of atoms: 1212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1212 Classifications: {'peptide': 151} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 5, 'TRANS': 145} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'TRP:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "Ca" Number of atoms: 5004 Number of conformers: 1 Conformer: "" Number of residues, atoms: 592, 5004 Classifications: {'peptide': 592} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PCIS': 1, 'PTRANS': 37, 'TRANS': 553} Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 94 Unresolved non-hydrogen dihedrals: 68 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'TRP:plan': 1, 'HIS:plan': 3} Unresolved non-hydrogen planarities: 36 Chain: "Cb" Number of atoms: 2056 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 2056 Classifications: {'peptide': 252} Link IDs: {'PTRANS': 14, 'TRANS': 237} Chain breaks: 1 Chain: "Cd" Number of atoms: 2389 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2389 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 11, 'TRANS': 279} Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 88 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 6, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 43 Chain: "Cj" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1792 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 21, 'TRANS': 204} Chain: "Cm" Number of atoms: 1577 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1577 Classifications: {'peptide': 196} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 186} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "Cn" Number of atoms: 912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 912 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 7, 'TRANS': 102} Chain: "Cp" Number of atoms: 1483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1483 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 18, 'TRANS': 156} Chain: "Cq" Number of atoms: 2005 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 2005 Classifications: {'peptide': 252} Link IDs: {'PTRANS': 14, 'TRANS': 237} Chain: "Cr" Number of atoms: 1999 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 1999 Classifications: {'peptide': 257} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 16, 'TRANS': 240} Chain breaks: 1 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Cv" Number of atoms: 8557 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1059, 8557 Classifications: {'peptide': 1059} Link IDs: {'PTRANS': 60, 'TRANS': 998} Chain breaks: 3 Chain: "CA" Number of atoms: 10092 Number of conformers: 1 Conformer: "" Number of residues, atoms: 478, 10092 Classifications: {'RNA': 478} Modifications used: {'rna2p_pur': 79, 'rna2p_pyr': 89, 'rna3p_pur': 161, 'rna3p_pyr': 149} Link IDs: {'rna2p': 167, 'rna3p': 310} Chain breaks: 1 Chain: "UQ" Number of atoms: 192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 192 Classifications: {'peptide': 32} Link IDs: {'TRANS': 31} Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 64 Planarities with less than four sites: {'UNK:plan-1': 32} Unresolved non-hydrogen planarities: 32 Chain: "UR" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 48 Classifications: {'peptide': 8} Link IDs: {'TRANS': 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "US" Number of atoms: 324 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 324 Classifications: {'peptide': 54} Link IDs: {'TRANS': 53} Unresolved non-hydrogen bonds: 54 Unresolved non-hydrogen angles: 108 Planarities with less than four sites: {'UNK:plan-1': 54} Unresolved non-hydrogen planarities: 54 Chain: "UT" Number of atoms: 264 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 264 Classifications: {'peptide': 44} Link IDs: {'TRANS': 43} Unresolved non-hydrogen bonds: 44 Unresolved non-hydrogen angles: 88 Planarities with less than four sites: {'UNK:plan-1': 44} Unresolved non-hydrogen planarities: 44 Chain: "DA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "DS" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "CO" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "CQ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "Ca" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "Cr" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "Cv" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "CA" Number of atoms: 66 Number of conformers: 1 Conformer: "" Number of residues, atoms: 35, 66 Unusual residues: {' MG': 32, 'SPD': 2, 'SPM': 1} Classifications: {'undetermined': 35} Link IDs: {None: 34} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2100 SG CYSDA 291 94.359 170.963 105.339 1.00 28.27 S ATOM 2124 SG CYSDA 294 95.145 171.476 108.971 1.00 39.04 S ATOM 2206 SG CYSDA 304 97.363 169.320 106.870 1.00 28.21 S ATOM 35193 SG CYSDS 98 100.243 184.574 131.882 1.00 40.87 S ATOM 35216 SG CYSDS 101 99.561 184.729 135.621 1.00 44.65 S ATOM 35356 SG CYSDS 119 100.221 181.399 133.982 1.00 45.68 S ATOM 35381 SG CYSDS 122 97.019 183.124 133.259 1.00 39.64 S ATOM 35794 SG CYSDS 175 96.697 190.590 156.418 1.00 64.24 S ATOM 35815 SG CYSDS 178 100.378 190.936 157.159 1.00 66.64 S ATOM 36064 SG CYSDS 211 99.026 187.658 155.915 1.00 68.44 S ATOM 36083 SG CYSDS 214 98.223 188.843 159.456 1.00 67.47 S ATOM 79600 SG CYSCr 59 89.583 57.583 23.060 1.00 82.68 S ATOM 79783 SG CYSCr 82 89.687 53.873 22.191 1.00 64.82 S ATOM 79803 SG CYSCr 85 87.686 55.098 25.117 1.00 62.94 S Time building chain proxies: 38.20, per 1000 atoms: 0.38 Number of scatterers: 100780 At special positions: 0 Unit cell: (211.28, 205.72, 265.49, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 S 435 16.00 P 478 15.00 Mg 36 11.99 O 19707 8.00 N 18189 7.00 C 61931 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYSCm 106 " - pdb=" SG CYSCm 115 " distance=2.24 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.83 Conformation dependent library (CDL) restraints added in 11.9 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZNCr 501 " pdb="ZN ZNCr 501 " - pdb=" SG CYSCr 85 " pdb="ZN ZNCr 501 " - pdb=" ND1 HISCr 55 " pdb="ZN ZNCr 501 " - pdb=" SG CYSCr 59 " pdb="ZN ZNCr 501 " - pdb=" SG CYSCr 82 " pdb=" ZNDA1801 " pdb="ZN ZNDA1801 " - pdb=" SG CYSDA 291 " pdb="ZN ZNDA1801 " - pdb=" SG CYSDA 294 " pdb="ZN ZNDA1801 " - pdb=" SG CYSDA 304 " pdb="ZN ZNDA1801 " - pdb=" ND1 HISDA 323 " pdb=" ZNDS1001 " pdb="ZN ZNDS1001 " - pdb=" SG CYSDS 119 " pdb="ZN ZNDS1001 " - pdb=" SG CYSDS 122 " pdb="ZN ZNDS1001 " - pdb=" SG CYSDS 98 " pdb="ZN ZNDS1001 " - pdb=" SG CYSDS 101 " pdb=" ZNDS1002 " pdb="ZN ZNDS1002 " - pdb=" SG CYSDS 178 " pdb="ZN ZNDS1002 " - pdb=" SG CYSDS 211 " pdb="ZN ZNDS1002 " - pdb=" SG CYSDS 175 " pdb="ZN ZNDS1002 " - pdb=" SG CYSDS 214 " Number of angles added : 18 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 20972 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 451 helices and 50 sheets defined 51.2% alpha, 6.8% beta 55 base pairs and 166 stacking pairs defined. Time for finding SS restraints: 66.36 Creating SS restraints... Processing helix chain 'DA' and resid 41 through 47 removed outlier: 3.682A pdb=" N THRDA 45 " --> pdb=" O PHEDA 41 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYSDA 46 " --> pdb=" O LYSDA 42 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N LEUDA 47 " --> pdb=" O TYRDA 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'DA' and resid 41 through 47' Processing helix chain 'DA' and resid 49 through 54 removed outlier: 4.064A pdb=" N ARGDA 53 " --> pdb=" O HISDA 49 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N GLNDA 54 " --> pdb=" O ASPDA 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'DA' and resid 49 through 54' Processing helix chain 'DA' and resid 56 through 64 removed outlier: 4.240A pdb=" N GLUDA 60 " --> pdb=" O TYRDA 56 " (cutoff:3.500A) Processing helix chain 'DA' and resid 66 through 74 removed outlier: 4.640A pdb=" N ARGDA 70 " --> pdb=" O PHEDA 66 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ASNDA 71 " --> pdb=" O SERDA 67 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ALADA 73 " --> pdb=" O GLUDA 69 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYSDA 74 " --> pdb=" O ARGDA 70 " (cutoff:3.500A) Processing helix chain 'DA' and resid 102 through 107 removed outlier: 3.895A pdb=" N ARGDA 106 " --> pdb=" O ASNDA 102 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N GLYDA 107 " --> pdb=" O ARGDA 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'DA' and resid 102 through 107' Processing helix chain 'DA' and resid 110 through 120 removed outlier: 3.720A pdb=" N GLUDA 114 " --> pdb=" O TYRDA 110 " (cutoff:3.500A) Processing helix chain 'DA' and resid 137 through 143 Processing helix chain 'DA' and resid 153 through 161 removed outlier: 4.676A pdb=" N ASNDA 157 " --> pdb=" O PRODA 153 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N LEUDA 158 " --> pdb=" O ALADA 154 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N HISDA 159 " --> pdb=" O ILEDA 155 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N TYRDA 160 " --> pdb=" O THRDA 156 " (cutoff:3.500A) Processing helix chain 'DA' and resid 183 through 191 Processing helix chain 'DA' and resid 192 through 221 removed outlier: 5.080A pdb=" N LYSDA 201 " --> pdb=" O VALDA 197 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N SERDA 202 " --> pdb=" O ARGDA 198 " (cutoff:3.500A) Processing helix chain 'DA' and resid 234 through 250 removed outlier: 4.095A pdb=" N VALDA 238 " --> pdb=" O HISDA 234 " (cutoff:3.500A) Processing helix chain 'DA' and resid 257 through 264 removed outlier: 3.834A pdb=" N ASPDA 261 " --> pdb=" O THRDA 257 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLNDA 262 " --> pdb=" O TYRDA 258 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N PHEDA 263 " --> pdb=" O LEUDA 259 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N LYSDA 264 " --> pdb=" O PHEDA 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'DA' and resid 257 through 264' Processing helix chain 'DA' and resid 268 through 273 removed outlier: 3.596A pdb=" N SERDA 272 " --> pdb=" O PRODA 268 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ASPDA 273 " --> pdb=" O PRODA 269 " (cutoff:3.500A) No H-bonds generated for 'chain 'DA' and resid 268 through 273' Processing helix chain 'DA' and resid 274 through 286 removed outlier: 4.035A pdb=" N VALDA 286 " --> pdb=" O GLUDA 282 " (cutoff:3.500A) Processing helix chain 'DA' and resid 327 through 348 removed outlier: 4.181A pdb=" N THRDA 346 " --> pdb=" O TRPDA 342 " (cutoff:3.500A) Processing helix chain 'DA' and resid 357 through 372 Processing helix chain 'DA' and resid 373 through 387 Processing helix chain 'DA' and resid 388 through 393 Processing helix chain 'DA' and resid 398 through 412 Processing helix chain 'DA' and resid 427 through 432 removed outlier: 4.847A pdb=" N TYRDA 431 " --> pdb=" O ASPDA 427 " (cutoff:3.500A) Processing helix chain 'DA' and resid 441 through 461 Processing helix chain 'DA' and resid 492 through 507 removed outlier: 4.086A pdb=" N VALDA 496 " --> pdb=" O ASNDA 492 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SERDA 506 " --> pdb=" O LYSDA 502 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N VALDA 507 " --> pdb=" O SERDA 503 " (cutoff:3.500A) Processing helix chain 'DA' and resid 515 through 532 Processing helix chain 'DA' and resid 533 through 557 Processing helix chain 'DA' and resid 558 through 563 removed outlier: 3.730A pdb=" N LYSDA 562 " --> pdb=" O LEUDA 558 " (cutoff:3.500A) Processing helix chain 'DA' and resid 564 through 572 removed outlier: 3.524A pdb=" N SERDA 568 " --> pdb=" O SERDA 564 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N GLYDA 572 " --> pdb=" O SERDA 568 " (cutoff:3.500A) Processing helix chain 'DA' and resid 587 through 592 Processing helix chain 'DA' and resid 632 through 640 removed outlier: 3.762A pdb=" N CYSDA 636 " --> pdb=" O THRDA 632 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N PHEDA 639 " --> pdb=" O THRDA 635 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N GLYDA 640 " --> pdb=" O CYSDA 636 " (cutoff:3.500A) Processing helix chain 'DA' and resid 702 through 709 removed outlier: 3.721A pdb=" N GLNDA 706 " --> pdb=" O ASPDA 702 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARGDA 707 " --> pdb=" O THRDA 703 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLUDA 708 " --> pdb=" O GLYDA 704 " (cutoff:3.500A) Processing helix chain 'DA' and resid 717 through 725 removed outlier: 3.809A pdb=" N ARGDA 722 " --> pdb=" O CYSDA 718 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TRPDA 725 " --> pdb=" O ILEDA 721 " (cutoff:3.500A) Processing helix chain 'DA' and resid 740 through 745 removed outlier: 3.931A pdb=" N SERDA 745 " --> pdb=" O THRDA 741 " (cutoff:3.500A) Processing helix chain 'DA' and resid 789 through 798 removed outlier: 5.524A pdb=" N VALDA 798 " --> pdb=" O ARGDA 794 " (cutoff:3.500A) Processing helix chain 'DA' and resid 812 through 817 removed outlier: 3.541A pdb=" N THRDA 816 " --> pdb=" O PRODA 812 " (cutoff:3.500A) Proline residue: DA 817 - end of helix No H-bonds generated for 'chain 'DA' and resid 812 through 817' Processing helix chain 'DA' and resid 818 through 833 removed outlier: 7.443A pdb=" N PHEDA 822 " --> pdb=" O PHEDA 818 " (cutoff:3.500A) removed outlier: 9.287A pdb=" N ALADA 823 " --> pdb=" O ARGDA 819 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N GLUDA 824 " --> pdb=" O ASNDA 820 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N GLUDA 825 " --> pdb=" O ASPDA 821 " (cutoff:3.500A) Processing helix chain 'DA' and resid 868 through 884 Proline residue: DA 884 - end of helix Processing helix chain 'DA' and resid 904 through 910 removed outlier: 4.690A pdb=" N ARGDA 908 " --> pdb=" O TRPDA 904 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THRDA 909 " --> pdb=" O GLUDA 905 " (cutoff:3.500A) Processing helix chain 'DA' and resid 916 through 922 Processing helix chain 'DA' and resid 931 through 947 removed outlier: 3.603A pdb=" N METDA 935 " --> pdb=" O SERDA 931 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ILEDA 945 " --> pdb=" O ALADA 941 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N SERDA 946 " --> pdb=" O LEUDA 942 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N GLYDA 947 " --> pdb=" O ARGDA 943 " (cutoff:3.500A) Processing helix chain 'DA' and resid 956 through 962 removed outlier: 3.830A pdb=" N LYSDA 961 " --> pdb=" O PRODA 957 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N SERDA 962 " --> pdb=" O SERDA 958 " (cutoff:3.500A) Processing helix chain 'DA' and resid 967 through 974 removed outlier: 4.214A pdb=" N GLUDA 971 " --> pdb=" O GLUDA 967 " (cutoff:3.500A) Proline residue: DA 972 - end of helix No H-bonds generated for 'chain 'DA' and resid 967 through 974' Processing helix chain 'DA' and resid 976 through 987 Processing helix chain 'DA' and resid 997 through 1002 removed outlier: 3.713A pdb=" N LEUDA1001 " --> pdb=" O ASPDA 997 " (cutoff:3.500A) Proline residue: DA1002 - end of helix No H-bonds generated for 'chain 'DA' and resid 997 through 1002' Processing helix chain 'DA' and resid 1015 through 1029 Processing helix chain 'DA' and resid 1051 through 1061 removed outlier: 3.516A pdb=" N ARGDA1056 " --> pdb=" O ALADA1052 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEUDA1060 " --> pdb=" O ARGDA1056 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1064 through 1075 removed outlier: 3.593A pdb=" N ARGDA1068 " --> pdb=" O ASPDA1064 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLYDA1075 " --> pdb=" O SERDA1071 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1078 through 1088 removed outlier: 4.638A pdb=" N ALADA1088 " --> pdb=" O VALDA1084 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1093 through 1106 removed outlier: 3.637A pdb=" N LEUDA1097 " --> pdb=" O ASPDA1093 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1112 through 1123 Processing helix chain 'DA' and resid 1124 through 1132 Processing helix chain 'DA' and resid 1151 through 1156 removed outlier: 3.949A pdb=" N SERDA1155 " --> pdb=" O ALADA1151 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N GLYDA1156 " --> pdb=" O HISDA1152 " (cutoff:3.500A) No H-bonds generated for 'chain 'DA' and resid 1151 through 1156' Processing helix chain 'DA' and resid 1168 through 1180 removed outlier: 3.553A pdb=" N GLNDA1179 " --> pdb=" O HISDA1175 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N SERDA1180 " --> pdb=" O GLNDA1176 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1373 through 1385 removed outlier: 4.319A pdb=" N LEUDA1383 " --> pdb=" O GLUDA1379 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N ARGDA1384 " --> pdb=" O GLUDA1380 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1386 through 1403 removed outlier: 5.933A pdb=" N ARGDA1403 " --> pdb=" O ASNDA1399 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1404 through 1418 Proline residue: DA1415 - end of helix Processing helix chain 'DA' and resid 1420 through 1434 removed outlier: 3.764A pdb=" N ASPDA1433 " --> pdb=" O SERDA1429 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLYDA1434 " --> pdb=" O ASPDA1430 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1439 through 1458 removed outlier: 3.811A pdb=" N HISDA1457 " --> pdb=" O ASNDA1453 " (cutoff:3.500A) Proline residue: DA1458 - end of helix Processing helix chain 'DA' and resid 1459 through 1465 removed outlier: 3.540A pdb=" N ASPDA1465 " --> pdb=" O TYRDA1461 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1478 through 1487 removed outlier: 3.826A pdb=" N GLNDA1483 " --> pdb=" O GLYDA1479 " (cutoff:3.500A) Proline residue: DA1484 - end of helix removed outlier: 5.895A pdb=" N GLYDA1487 " --> pdb=" O GLNDA1483 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1504 through 1522 removed outlier: 5.278A pdb=" N VALDA1509 " --> pdb=" O ASPDA1505 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N GLUDA1510 " --> pdb=" O ASNDA1506 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N HISDA1521 " --> pdb=" O ARGDA1517 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1549 through 1554 removed outlier: 4.914A pdb=" N VALDA1553 " --> pdb=" O ARGDA1549 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N VALDA1554 " --> pdb=" O GLNDA1550 " (cutoff:3.500A) No H-bonds generated for 'chain 'DA' and resid 1549 through 1554' Processing helix chain 'DA' and resid 1563 through 1571 Processing helix chain 'DA' and resid 1573 through 1580 removed outlier: 4.254A pdb=" N ASNDA1580 " --> pdb=" O THRDA1576 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1581 through 1588 removed outlier: 4.486A pdb=" N TYRDA1585 " --> pdb=" O PRODA1581 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N LEUDA1586 " --> pdb=" O ALADA1582 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1592 through 1607 removed outlier: 4.371A pdb=" N VALDA1596 " --> pdb=" O GLYDA1592 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1608 through 1647 removed outlier: 5.719A pdb=" N GLNDA1625 " --> pdb=" O SERDA1621 " (cutoff:3.500A) Proline residue: DA1626 - end of helix removed outlier: 4.257A pdb=" N GLUDA1645 " --> pdb=" O ALADA1641 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ARGDA1646 " --> pdb=" O LEUDA1642 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N SERDA1647 " --> pdb=" O GLUDA1643 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1648 through 1656 removed outlier: 3.891A pdb=" N ARGDA1655 " --> pdb=" O GLUDA1651 " (cutoff:3.500A) Processing helix chain 'DA' and resid 1657 through 1667 Processing helix chain 'DD' and resid 22 through 31 removed outlier: 3.887A pdb=" N ALADD 30 " --> pdb=" O ARGDD 26 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N GLYDD 31 " --> pdb=" O METDD 27 " (cutoff:3.500A) Processing helix chain 'DD' and resid 33 through 41 Processing helix chain 'DD' and resid 59 through 64 removed outlier: 3.608A pdb=" N GLNDD 63 " --> pdb=" O ASNDD 59 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N HISDD 64 " --> pdb=" O THRDD 60 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 59 through 64' Processing helix chain 'DD' and resid 83 through 90 Processing helix chain 'DD' and resid 105 through 110 removed outlier: 4.185A pdb=" N TYRDD 109 " --> pdb=" O GLYDD 105 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N SERDD 110 " --> pdb=" O ALADD 106 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 105 through 110' Processing helix chain 'DD' and resid 111 through 116 removed outlier: 4.093A pdb=" N GLUDD 115 " --> pdb=" O VALDD 111 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLNDD 116 " --> pdb=" O LYSDD 112 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 111 through 116' Processing helix chain 'DD' and resid 130 through 147 Processing helix chain 'DD' and resid 154 through 169 removed outlier: 4.454A pdb=" N ALADD 158 " --> pdb=" O ILEDD 154 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N LEUDD 159 " --> pdb=" O PRODD 155 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASNDD 169 " --> pdb=" O METDD 165 " (cutoff:3.500A) Processing helix chain 'DD' and resid 173 through 188 Processing helix chain 'DD' and resid 189 through 204 removed outlier: 3.910A pdb=" N ALADD 193 " --> pdb=" O GLUDD 189 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARGDD 194 " --> pdb=" O LEUDD 190 " (cutoff:3.500A) Processing helix chain 'DD' and resid 208 through 223 Processing helix chain 'DD' and resid 224 through 235 removed outlier: 4.007A pdb=" N ALADD 228 " --> pdb=" O GLUDD 224 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLUDD 230 " --> pdb=" O THRDD 226 " (cutoff:3.500A) Processing helix chain 'DD' and resid 260 through 266 Processing helix chain 'DD' and resid 268 through 274 removed outlier: 3.835A pdb=" N LYSDD 272 " --> pdb=" O PRODD 268 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N HISDD 273 " --> pdb=" O LYSDD 269 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N PHEDD 274 " --> pdb=" O TRPDD 270 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 268 through 274' Processing helix chain 'DD' and resid 277 through 288 removed outlier: 4.453A pdb=" N ASPDD 281 " --> pdb=" O ASPDD 277 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VALDD 282 " --> pdb=" O PRODD 278 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N METDD 283 " --> pdb=" O ASNDD 279 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N ASPDD 284 " --> pdb=" O LEUDD 280 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N PHEDD 288 " --> pdb=" O ASPDD 284 " (cutoff:3.500A) Processing helix chain 'DD' and resid 290 through 306 removed outlier: 3.682A pdb=" N VALDD 294 " --> pdb=" O ARGDD 290 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N GLYDD 306 " --> pdb=" O METDD 302 " (cutoff:3.500A) Processing helix chain 'DD' and resid 307 through 325 removed outlier: 3.570A pdb=" N PHEDD 311 " --> pdb=" O GLUDD 307 " (cutoff:3.500A) Processing helix chain 'DD' and resid 384 through 409 Proline residue: DD 409 - end of helix Processing helix chain 'DD' and resid 417 through 423 removed outlier: 5.014A pdb=" N PHEDD 421 " --> pdb=" O THRDD 417 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N TYRDD 422 " --> pdb=" O GLUDD 418 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N LYSDD 423 " --> pdb=" O ALADD 419 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 417 through 423' Processing helix chain 'DD' and resid 426 through 446 removed outlier: 4.880A pdb=" N GLYDD 446 " --> pdb=" O PHEDD 442 " (cutoff:3.500A) Processing helix chain 'DD' and resid 447 through 453 removed outlier: 4.461A pdb=" N ASNDD 451 " --> pdb=" O VALDD 447 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N LEUDD 452 " --> pdb=" O ARGDD 448 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N ASNDD 453 " --> pdb=" O LEUDD 449 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 447 through 453' Processing helix chain 'DD' and resid 454 through 468 Processing helix chain 'DD' and resid 472 through 492 removed outlier: 3.781A pdb=" N GLYDD 491 " --> pdb=" O LYSDD 487 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N ASPDD 492 " --> pdb=" O ALADD 488 " (cutoff:3.500A) Processing helix chain 'DD' and resid 501 through 517 removed outlier: 4.046A pdb=" N ALADD 517 " --> pdb=" O ALADD 513 " (cutoff:3.500A) Processing helix chain 'DD' and resid 535 through 554 Proline residue: DD 554 - end of helix Processing helix chain 'DD' and resid 559 through 574 removed outlier: 3.548A pdb=" N HISDD 563 " --> pdb=" O ALADD 559 " (cutoff:3.500A) Processing helix chain 'DD' and resid 577 through 585 Processing helix chain 'DD' and resid 593 through 607 removed outlier: 5.142A pdb=" N LEUDD 597 " --> pdb=" O ASPDD 593 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGDD 606 " --> pdb=" O VALDD 602 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N GLNDD 607 " --> pdb=" O GLUDD 603 " (cutoff:3.500A) Processing helix chain 'DD' and resid 609 through 628 removed outlier: 3.988A pdb=" N TRPDD 613 " --> pdb=" O ASPDD 609 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASNDD 628 " --> pdb=" O THRDD 624 " (cutoff:3.500A) Processing helix chain 'DD' and resid 632 through 644 removed outlier: 4.311A pdb=" N ASPDD 642 " --> pdb=" O LEUDD 638 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYRDD 643 " --> pdb=" O ILEDD 639 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N ASPDD 644 " --> pdb=" O GLUDD 640 " (cutoff:3.500A) Processing helix chain 'DD' and resid 652 through 673 removed outlier: 3.696A pdb=" N ASPDD 672 " --> pdb=" O ARGDD 668 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N VALDD 673 " --> pdb=" O HISDD 669 " (cutoff:3.500A) Processing helix chain 'DD' and resid 705 through 710 removed outlier: 3.693A pdb=" N ARGDD 709 " --> pdb=" O LEUDD 705 " (cutoff:3.500A) removed outlier: 5.123A pdb=" N ALADD 710 " --> pdb=" O GLYDD 706 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 705 through 710' Processing helix chain 'DD' and resid 737 through 744 removed outlier: 4.214A pdb=" N ARGDD 741 " --> pdb=" O THRDD 737 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N ASPDD 742 " --> pdb=" O ALADD 738 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N LEUDD 743 " --> pdb=" O GLUDD 739 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N ARGDD 744 " --> pdb=" O TRPDD 740 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 737 through 744' Processing helix chain 'DD' and resid 757 through 766 Processing helix chain 'DD' and resid 772 through 777 removed outlier: 4.175A pdb=" N ALADD 776 " --> pdb=" O ASPDD 772 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N GLYDD 777 " --> pdb=" O METDD 773 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 772 through 777' Processing helix chain 'DD' and resid 799 through 804 removed outlier: 4.180A pdb=" N GLNDD 803 " --> pdb=" O ASPDD 799 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N GLYDD 804 " --> pdb=" O ILEDD 800 " (cutoff:3.500A) No H-bonds generated for 'chain 'DD' and resid 799 through 804' Processing helix chain 'DI' and resid 27 through 36 removed outlier: 4.106A pdb=" N ALADI 36 " --> pdb=" O THRDI 32 " (cutoff:3.500A) Processing helix chain 'DI' and resid 43 through 59 removed outlier: 3.776A pdb=" N GLUDI 49 " --> pdb=" O LEUDI 45 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N LYSDI 59 " --> pdb=" O ILEDI 55 " (cutoff:3.500A) Processing helix chain 'DI' and resid 60 through 65 removed outlier: 4.147A pdb=" N GLUDI 64 " --> pdb=" O LEUDI 60 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N METDI 65 " --> pdb=" O ASNDI 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'DI' and resid 60 through 65' Processing helix chain 'DI' and resid 72 through 112 removed outlier: 3.913A pdb=" N CYSDI 96 " --> pdb=" O GLUDI 92 " (cutoff:3.500A) Processing helix chain 'DI' and resid 114 through 119 removed outlier: 3.728A pdb=" N VALDI 118 " --> pdb=" O PRODI 114 " (cutoff:3.500A) removed outlier: 5.491A pdb=" N ARGDI 119 " --> pdb=" O LYSDI 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'DI' and resid 114 through 119' Processing helix chain 'DI' and resid 122 through 137 removed outlier: 3.698A pdb=" N LEUDI 126 " --> pdb=" O ASNDI 122 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALADI 131 " --> pdb=" O GLNDI 127 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLYDI 137 " --> pdb=" O LEUDI 133 " (cutoff:3.500A) Processing helix chain 'DI' and resid 138 through 156 removed outlier: 3.736A pdb=" N ALADI 142 " --> pdb=" O GLUDI 138 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALADI 154 " --> pdb=" O METDI 150 " (cutoff:3.500A) Processing helix chain 'DI' and resid 161 through 176 removed outlier: 3.947A pdb=" N ARGDI 165 " --> pdb=" O METDI 161 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLYDI 176 " --> pdb=" O LEUDI 172 " (cutoff:3.500A) Processing helix chain 'DI' and resid 201 through 214 removed outlier: 3.538A pdb=" N GLUDI 205 " --> pdb=" O ASNDI 201 " (cutoff:3.500A) Processing helix chain 'DI' and resid 216 through 225 removed outlier: 3.942A pdb=" N GLYDI 225 " --> pdb=" O TYRDI 221 " (cutoff:3.500A) Processing helix chain 'DI' and resid 232 through 248 removed outlier: 3.509A pdb=" N LEUDI 236 " --> pdb=" O TYRDI 232 " (cutoff:3.500A) Processing helix chain 'DI' and resid 273 through 280 removed outlier: 3.754A pdb=" N LEUDI 278 " --> pdb=" O SERDI 274 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N VALDI 279 " --> pdb=" O ARGDI 275 " (cutoff:3.500A) Processing helix chain 'DI' and resid 307 through 315 removed outlier: 4.544A pdb=" N ASNDI 312 " --> pdb=" O PRODI 308 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N ARGDI 313 " --> pdb=" O TRPDI 309 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLNDI 314 " --> pdb=" O LEUDI 310 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEUDI 315 " --> pdb=" O ARGDI 311 " (cutoff:3.500A) Processing helix chain 'DI' and resid 317 through 332 Processing helix chain 'DI' and resid 352 through 362 removed outlier: 3.679A pdb=" N ILEDI 362 " --> pdb=" O ARGDI 358 " (cutoff:3.500A) Processing helix chain 'DI' and resid 367 through 375 Processing helix chain 'DI' and resid 377 through 382 removed outlier: 5.325A pdb=" N ASNDI 382 " --> pdb=" O LEUDI 378 " (cutoff:3.500A) Processing helix chain 'DI' and resid 389 through 394 removed outlier: 3.584A pdb=" N TYRDI 392 " --> pdb=" O ASPDI 389 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N THRDI 393 " --> pdb=" O VALDI 390 " (cutoff:3.500A) Processing helix chain 'DL' and resid 117 through 128 removed outlier: 3.949A pdb=" N ILEDL 121 " --> pdb=" O ASPDL 117 " (cutoff:3.500A) Processing helix chain 'DL' and resid 138 through 155 removed outlier: 4.551A pdb=" N SERDL 154 " --> pdb=" O GLUDL 150 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLYDL 155 " --> pdb=" O SERDL 151 " (cutoff:3.500A) Processing helix chain 'DL' and resid 158 through 169 Processing helix chain 'DL' and resid 174 through 183 removed outlier: 4.233A pdb=" N ARGDL 181 " --> pdb=" O GLUDL 177 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLNDL 182 " --> pdb=" O ILEDL 178 " (cutoff:3.500A) Processing helix chain 'DL' and resid 190 through 205 removed outlier: 3.647A pdb=" N METDL 201 " --> pdb=" O ALADL 197 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N GLYDL 205 " --> pdb=" O METDL 201 " (cutoff:3.500A) Processing helix chain 'DL' and resid 209 through 228 removed outlier: 4.576A pdb=" N SERDL 213 " --> pdb=" O ARGDL 209 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N TYRDL 214 " --> pdb=" O PRODL 210 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ILEDL 221 " --> pdb=" O LEUDL 217 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ARGDL 224 " --> pdb=" O ARGDL 220 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLUDL 226 " --> pdb=" O VALDL 222 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ALADL 227 " --> pdb=" O GLUDL 223 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N METDL 228 " --> pdb=" O ARGDL 224 " (cutoff:3.500A) Processing helix chain 'DL' and resid 234 through 240 removed outlier: 4.507A pdb=" N PHEDL 239 " --> pdb=" O PRODL 235 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N GLUDL 240 " --> pdb=" O LEUDL 236 " (cutoff:3.500A) Processing helix chain 'DM' and resid 2 through 19 removed outlier: 3.557A pdb=" N ILEDM 7 " --> pdb=" O VALDM 3 " (cutoff:3.500A) Processing helix chain 'DM' and resid 24 through 50 removed outlier: 3.732A pdb=" N LEUDM 32 " --> pdb=" O PHEDM 28 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ARGDM 48 " --> pdb=" O ILEDM 44 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N METDM 49 " --> pdb=" O ARGDM 45 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N GLUDM 50 " --> pdb=" O PHEDM 46 " (cutoff:3.500A) Processing helix chain 'DM' and resid 76 through 83 removed outlier: 3.718A pdb=" N GLUDM 80 " --> pdb=" O ASNDM 76 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASPDM 81 " --> pdb=" O PRODM 77 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEUDM 82 " --> pdb=" O CYSDM 78 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N THRDM 83 " --> pdb=" O VALDM 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'DM' and resid 76 through 83' Processing helix chain 'DM' and resid 84 through 130 Proline residue: DM 123 - end of helix removed outlier: 3.593A pdb=" N ASPDM 130 " --> pdb=" O METDM 126 " (cutoff:3.500A) Processing helix chain 'DM' and resid 171 through 189 removed outlier: 3.521A pdb=" N GLUDM 175 " --> pdb=" O GLNDM 171 " (cutoff:3.500A) Processing helix chain 'DM' and resid 190 through 199 removed outlier: 3.791A pdb=" N LEUDM 197 " --> pdb=" O GLNDM 193 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N THRDM 198 " --> pdb=" O SERDM 194 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N LEUDM 199 " --> pdb=" O TRPDM 195 " (cutoff:3.500A) Processing helix chain 'DM' and resid 200 through 208 Processing helix chain 'DM' and resid 236 through 245 removed outlier: 4.754A pdb=" N ARGDM 240 " --> pdb=" O METDM 236 " (cutoff:3.500A) Processing helix chain 'DM' and resid 246 through 279 removed outlier: 3.532A pdb=" N THRDM 278 " --> pdb=" O LEUDM 274 " (cutoff:3.500A) Processing helix chain 'DM' and resid 287 through 292 removed outlier: 4.758A pdb=" N ILEDM 291 " --> pdb=" O ASNDM 287 " (cutoff:3.500A) Processing helix chain 'DN' and resid 49 through 57 removed outlier: 4.334A pdb=" N LEUDN 53 " --> pdb=" O PRODN 49 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N GLUDN 54 " --> pdb=" O LEUDN 50 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEUDN 55 " --> pdb=" O GLYDN 51 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARGDN 57 " --> pdb=" O LEUDN 53 " (cutoff:3.500A) Processing helix chain 'DN' and resid 153 through 161 removed outlier: 4.452A pdb=" N GLNDN 159 " --> pdb=" O ASPDN 155 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N CYSDN 160 " --> pdb=" O ALADN 156 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N THRDN 161 " --> pdb=" O ILEDN 157 " (cutoff:3.500A) Processing helix chain 'DN' and resid 162 through 167 removed outlier: 3.788A pdb=" N LEUDN 166 " --> pdb=" O LEUDN 162 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ARGDN 167 " --> pdb=" O PHEDN 163 " (cutoff:3.500A) No H-bonds generated for 'chain 'DN' and resid 162 through 167' Processing helix chain 'DN' and resid 187 through 196 Processing helix chain 'DN' and resid 209 through 215 removed outlier: 4.144A pdb=" N ARGDN 213 " --> pdb=" O ARGDN 209 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N METDN 214 " --> pdb=" O PRODN 210 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N ARGDN 215 " --> pdb=" O TRPDN 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'DN' and resid 209 through 215' Processing helix chain 'DN' and resid 249 through 262 removed outlier: 4.741A pdb=" N ILEDN 253 " --> pdb=" O LYSDN 249 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N GLYDN 254 " --> pdb=" O TYRDN 250 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N ARGDN 262 " --> pdb=" O ASPDN 258 " (cutoff:3.500A) Processing helix chain 'DN' and resid 170 through 175 removed outlier: 3.919A pdb=" N TYRDN 173 " --> pdb=" O GLYDN 170 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLYDN 174 " --> pdb=" O LEUDN 171 " (cutoff:3.500A) Processing helix chain 'DO' and resid 55 through 77 removed outlier: 3.659A pdb=" N ALADO 59 " --> pdb=" O ASNDO 55 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N SERDO 76 " --> pdb=" O GLUDO 72 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ALADO 77 " --> pdb=" O LEUDO 73 " (cutoff:3.500A) Processing helix chain 'DO' and resid 82 through 98 Processing helix chain 'DO' and resid 108 through 114 removed outlier: 4.860A pdb=" N GLYDO 112 " --> pdb=" O ASPDO 108 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N LEUDO 113 " --> pdb=" O VALDO 109 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N GLYDO 114 " --> pdb=" O SERDO 110 " (cutoff:3.500A) No H-bonds generated for 'chain 'DO' and resid 108 through 114' Processing helix chain 'DO' and resid 115 through 126 removed outlier: 3.719A pdb=" N ARGDO 119 " --> pdb=" O ASPDO 115 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYSDO 124 " --> pdb=" O LEUDO 120 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N LEUDO 125 " --> pdb=" O LEUDO 121 " (cutoff:3.500A) Proline residue: DO 126 - end of helix Processing helix chain 'DO' and resid 132 through 149 removed outlier: 4.686A pdb=" N ASPDO 136 " --> pdb=" O ALADO 132 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ASNDO 137 " --> pdb=" O LYSDO 133 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LEUDO 138 " --> pdb=" O GLYDO 134 " (cutoff:3.500A) Processing helix chain 'DO' and resid 153 through 165 removed outlier: 3.830A pdb=" N THRDO 164 " --> pdb=" O LEUDO 160 " (cutoff:3.500A) removed outlier: 5.872A pdb=" N ASPDO 165 " --> pdb=" O PHEDO 161 " (cutoff:3.500A) Processing helix chain 'DO' and resid 166 through 181 removed outlier: 3.777A pdb=" N HISDO 181 " --> pdb=" O METDO 177 " (cutoff:3.500A) Processing helix chain 'DO' and resid 185 through 216 removed outlier: 3.587A pdb=" N TYRDO 189 " --> pdb=" O ASNDO 185 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASNDO 215 " --> pdb=" O GLUDO 211 " (cutoff:3.500A) Processing helix chain 'DO' and resid 219 through 229 Processing helix chain 'DO' and resid 258 through 276 removed outlier: 3.782A pdb=" N PHEDO 262 " --> pdb=" O ASPDO 258 " (cutoff:3.500A) Processing helix chain 'DP' and resid 28 through 36 removed outlier: 4.697A pdb=" N TYRDP 32 " --> pdb=" O ASNDP 28 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N THRDP 33 " --> pdb=" O TRPDP 29 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N GLNDP 36 " --> pdb=" O TYRDP 32 " (cutoff:3.500A) Processing helix chain 'DP' and resid 37 through 52 Processing helix chain 'DP' and resid 68 through 79 Processing helix chain 'DP' and resid 88 through 101 Processing helix chain 'DP' and resid 111 through 122 removed outlier: 3.953A pdb=" N LEUDP 121 " --> pdb=" O THRDP 117 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N VALDP 122 " --> pdb=" O ALADP 118 " (cutoff:3.500A) Processing helix chain 'DP' and resid 124 through 140 Processing helix chain 'DP' and resid 147 through 162 removed outlier: 4.637A pdb=" N PHEDP 151 " --> pdb=" O ALADP 147 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N LEUDP 152 " --> pdb=" O LYSDP 148 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VALDP 161 " --> pdb=" O ALADP 157 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLYDP 162 " --> pdb=" O CYSDP 158 " (cutoff:3.500A) Processing helix chain 'DP' and resid 163 through 174 removed outlier: 4.833A pdb=" N ALADP 167 " --> pdb=" O ARGDP 163 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N HISDP 173 " --> pdb=" O TYRDP 169 " (cutoff:3.500A) Processing helix chain 'DP' and resid 183 through 192 removed outlier: 3.743A pdb=" N LEUDP 190 " --> pdb=" O HISDP 186 " (cutoff:3.500A) Processing helix chain 'DP' and resid 208 through 216 removed outlier: 4.532A pdb=" N LYSDP 214 " --> pdb=" O GLUDP 210 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N LEUDP 215 " --> pdb=" O GLUDP 211 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 43 through 49 removed outlier: 4.812A pdb=" N GLUDQ 47 " --> pdb=" O ARGDQ 43 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 50 through 55 removed outlier: 3.552A pdb=" N GLYDQ 55 " --> pdb=" O ASNDQ 51 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 63 through 70 removed outlier: 4.051A pdb=" N GLUDQ 69 " --> pdb=" O TRPDQ 65 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N ARGDQ 70 " --> pdb=" O SERDQ 66 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 83 through 100 Processing helix chain 'DQ' and resid 126 through 143 Processing helix chain 'DQ' and resid 173 through 189 Processing helix chain 'DQ' and resid 214 through 222 removed outlier: 4.494A pdb=" N GLNDQ 219 " --> pdb=" O PRODQ 215 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N GLNDQ 220 " --> pdb=" O ASNDQ 216 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 226 through 237 removed outlier: 4.515A pdb=" N TRPDQ 230 " --> pdb=" O PRODQ 226 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N ASPDQ 232 " --> pdb=" O SERDQ 228 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N TYRDQ 233 " --> pdb=" O LEUDQ 229 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N HISDQ 235 " --> pdb=" O ALADQ 231 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N HISDQ 236 " --> pdb=" O ASPDQ 232 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N ASPDQ 237 " --> pdb=" O TYRDQ 233 " (cutoff:3.500A) Processing helix chain 'DR' and resid 37 through 58 removed outlier: 4.897A pdb=" N HISDR 41 " --> pdb=" O THRDR 37 " (cutoff:3.500A) Proline residue: DR 46 - end of helix removed outlier: 3.573A pdb=" N GLNDR 50 " --> pdb=" O PRODR 46 " (cutoff:3.500A) Processing helix chain 'DR' and resid 75 through 80 Processing helix chain 'DR' and resid 103 through 117 removed outlier: 4.299A pdb=" N TYRDR 109 " --> pdb=" O THRDR 105 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N TYRDR 110 " --> pdb=" O ALADR 106 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N GLYDR 111 " --> pdb=" O LEUDR 107 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N ARGDR 112 " --> pdb=" O GLNDR 108 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N LEUDR 113 " --> pdb=" O TYRDR 109 " (cutoff:3.500A) Processing helix chain 'DR' and resid 152 through 158 removed outlier: 4.312A pdb=" N SERDR 156 " --> pdb=" O ALADR 152 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEUDR 157 " --> pdb=" O SERDR 153 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N ARGDR 158 " --> pdb=" O LEUDR 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'DR' and resid 152 through 158' Processing helix chain 'DR' and resid 186 through 191 removed outlier: 4.275A pdb=" N LEUDR 190 " --> pdb=" O PRODR 186 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N GLNDR 191 " --> pdb=" O PRODR 187 " (cutoff:3.500A) No H-bonds generated for 'chain 'DR' and resid 186 through 191' Processing helix chain 'DR' and resid 202 through 210 removed outlier: 4.412A pdb=" N GLUDR 207 " --> pdb=" O ALADR 203 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N PHEDR 208 " --> pdb=" O PRODR 204 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALADR 209 " --> pdb=" O LEUDR 205 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N SERDR 210 " --> pdb=" O SERDR 206 " (cutoff:3.500A) Processing helix chain 'DR' and resid 247 through 252 Processing helix chain 'DR' and resid 192 through 197 removed outlier: 3.956A pdb=" N TYRDR 196 " --> pdb=" O GLUDR 193 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ILEDR 197 " --> pdb=" O LYSDR 194 " (cutoff:3.500A) Processing helix chain 'DR' and resid 212 through 217 removed outlier: 3.903A pdb=" N ARGDR 215 " --> pdb=" O SERDR 212 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N GLYDR 216 " --> pdb=" O ASPDR 213 " (cutoff:3.500A) Processing helix chain 'DS' and resid 17 through 22 removed outlier: 4.504A pdb=" N SERDS 21 " --> pdb=" O SERDS 17 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N VALDS 22 " --> pdb=" O ARGDS 18 " (cutoff:3.500A) No H-bonds generated for 'chain 'DS' and resid 17 through 22' Processing helix chain 'DS' and resid 36 through 47 Proline residue: DS 42 - end of helix removed outlier: 3.634A pdb=" N GLYDS 45 " --> pdb=" O LEUDS 41 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N VALDS 46 " --> pdb=" O PRODS 42 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N ASNDS 47 " --> pdb=" O METDS 43 " (cutoff:3.500A) Processing helix chain 'DS' and resid 55 through 60 removed outlier: 4.122A pdb=" N PHEDS 59 " --> pdb=" O ARGDS 55 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N SERDS 60 " --> pdb=" O LEUDS 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'DS' and resid 55 through 60' Processing helix chain 'DS' and resid 63 through 70 removed outlier: 3.915A pdb=" N ILEDS 70 " --> pdb=" O VALDS 66 " (cutoff:3.500A) Processing helix chain 'DS' and resid 71 through 79 removed outlier: 4.105A pdb=" N GLUDS 76 " --> pdb=" O VALDS 72 " (cutoff:3.500A) Processing helix chain 'DS' and resid 108 through 115 removed outlier: 3.529A pdb=" N ARGDS 112 " --> pdb=" O ASNDS 108 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYRDS 115 " --> pdb=" O VALDS 111 " (cutoff:3.500A) Processing helix chain 'DS' and resid 119 through 126 removed outlier: 3.757A pdb=" N LYSDS 123 " --> pdb=" O CYSDS 119 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N LYSDS 124 " --> pdb=" O ASNDS 120 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYSDS 125 " --> pdb=" O PHEDS 121 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N TYRDS 126 " --> pdb=" O CYSDS 122 " (cutoff:3.500A) No H-bonds generated for 'chain 'DS' and resid 119 through 126' Processing helix chain 'DS' and resid 139 through 144 Processing helix chain 'DS' and resid 145 through 151 removed outlier: 4.695A pdb=" N GLUDS 149 " --> pdb=" O PRODS 145 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N GLNDS 150 " --> pdb=" O GLUDS 146 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEUDS 151 " --> pdb=" O LEUDS 147 " (cutoff:3.500A) No H-bonds generated for 'chain 'DS' and resid 145 through 151' Processing helix chain 'DS' and resid 156 through 163 removed outlier: 3.754A pdb=" N THRDS 162 " --> pdb=" O ASPDS 158 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LEUDS 163 " --> pdb=" O ASNDS 159 " (cutoff:3.500A) Processing helix chain 'DS' and resid 185 through 191 Processing helix chain 'DS' and resid 203 through 210 removed outlier: 3.504A pdb=" N ALADS 209 " --> pdb=" O VALDS 205 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N TYRDS 210 " --> pdb=" O ALADS 206 " (cutoff:3.500A) Processing helix chain 'DS' and resid 211 through 216 removed outlier: 4.955A pdb=" N TRPDS 216 " --> pdb=" O PRODS 212 " (cutoff:3.500A) Processing helix chain 'DS' and resid 218 through 231 Proline residue: DS 222 - end of helix Processing helix chain 'DS' and resid 236 through 244 Processing helix chain 'DU' and resid 15 through 31 removed outlier: 3.821A pdb=" N GLNDU 19 " --> pdb=" O GLYDU 15 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLUDU 30 " --> pdb=" O LYSDU 26 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N SERDU 31 " --> pdb=" O ARGDU 27 " (cutoff:3.500A) Processing helix chain 'DU' and resid 38 through 43 Proline residue: DU 43 - end of helix Processing helix chain 'DU' and resid 110 through 122 Processing helix chain 'DU' and resid 146 through 151 removed outlier: 3.768A pdb=" N TYRDU 150 " --> pdb=" O THRDU 146 " (cutoff:3.500A) Processing helix chain 'DU' and resid 164 through 169 removed outlier: 3.512A pdb=" N LEUDU 168 " --> pdb=" O ASNDU 164 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N HISDU 169 " --> pdb=" O ASPDU 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'DU' and resid 164 through 169' Processing helix chain 'DU' and resid 170 through 175 removed outlier: 4.343A pdb=" N ARGDU 174 " --> pdb=" O ARGDU 170 " (cutoff:3.500A) Proline residue: DU 175 - end of helix No H-bonds generated for 'chain 'DU' and resid 170 through 175' Processing helix chain 'DU' and resid 184 through 191 removed outlier: 4.248A pdb=" N LYSDU 189 " --> pdb=" O ALADU 185 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N ARGDU 190 " --> pdb=" O GLUDU 186 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N SERDU 191 " --> pdb=" O ASPDU 187 " (cutoff:3.500A) Processing helix chain 'DU' and resid 192 through 197 Processing helix chain 'DZ' and resid 40 through 47 removed outlier: 4.777A pdb=" N PHEDZ 44 " --> pdb=" O ILEDZ 40 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N SERDZ 45 " --> pdb=" O PRODZ 41 " (cutoff:3.500A) Processing helix chain 'DZ' and resid 65 through 82 removed outlier: 3.656A pdb=" N TYRDZ 76 " --> pdb=" O LEUDZ 72 " (cutoff:3.500A) Processing helix chain 'Da' and resid 18 through 30 removed outlier: 4.654A pdb=" N ARGDa 22 " --> pdb=" O LYSDa 18 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N PHEDa 23 " --> pdb=" O PHEDa 19 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ARGDa 28 " --> pdb=" O METDa 24 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N PHEDa 29 " --> pdb=" O ARGDa 25 " (cutoff:3.500A) Processing helix chain 'Da' and resid 44 through 49 removed outlier: 4.777A pdb=" N HISDa 48 " --> pdb=" O SERDa 44 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N PHEDa 49 " --> pdb=" O LYSDa 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'Da' and resid 44 through 49' Processing helix chain 'CE' and resid 34 through 39 removed outlier: 3.737A pdb=" N PHECE 38 " --> pdb=" O ARGCE 34 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N THRCE 39 " --> pdb=" O PROCE 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'CE' and resid 34 through 39' Processing helix chain 'CE' and resid 40 through 45 removed outlier: 3.565A pdb=" N GLUCE 44 " --> pdb=" O ARGCE 40 " (cutoff:3.500A) Processing helix chain 'CE' and resid 48 through 54 removed outlier: 3.825A pdb=" N ASPCE 52 " --> pdb=" O ASNCE 48 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N GLUCE 54 " --> pdb=" O PHECE 50 " (cutoff:3.500A) Processing helix chain 'CE' and resid 56 through 62 removed outlier: 4.265A pdb=" N TYRCE 60 " --> pdb=" O GLYCE 56 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N PHECE 61 " --> pdb=" O THRCE 57 " (cutoff:3.500A) Processing helix chain 'CE' and resid 66 through 73 removed outlier: 3.685A pdb=" N ILECE 71 " --> pdb=" O SERCE 67 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALACE 72 " --> pdb=" O ALACE 68 " (cutoff:3.500A) Processing helix chain 'CE' and resid 110 through 119 Processing helix chain 'CE' and resid 120 through 125 removed outlier: 4.167A pdb=" N THRCE 124 " --> pdb=" O ASNCE 120 " (cutoff:3.500A) Proline residue: CE 125 - end of helix No H-bonds generated for 'chain 'CE' and resid 120 through 125' Processing helix chain 'CE' and resid 185 through 201 Processing helix chain 'CE' and resid 235 through 246 removed outlier: 3.563A pdb=" N GLYCE 246 " --> pdb=" O LEUCE 242 " (cutoff:3.500A) Processing helix chain 'CE' and resid 264 through 280 removed outlier: 3.656A pdb=" N VALCE 272 " --> pdb=" O THRCE 268 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ARGCE 280 " --> pdb=" O VALCE 276 " (cutoff:3.500A) Processing helix chain 'CE' and resid 281 through 290 Processing helix chain 'CE' and resid 293 through 311 removed outlier: 3.818A pdb=" N ILECE 297 " --> pdb=" O PROCE 293 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N TYRCE 298 " --> pdb=" O HISCE 294 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N ASNCE 299 " --> pdb=" O SERCE 295 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N ILECE 300 " --> pdb=" O LEUCE 296 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N TYRCE 301 " --> pdb=" O ILECE 297 " (cutoff:3.500A) Proline residue: CE 302 - end of helix removed outlier: 4.660A pdb=" N LYSCE 311 " --> pdb=" O ILECE 307 " (cutoff:3.500A) Processing helix chain 'CE' and resid 312 through 317 removed outlier: 3.772A pdb=" N METCE 316 " --> pdb=" O GLYCE 312 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N HISCE 317 " --> pdb=" O METCE 313 " (cutoff:3.500A) No H-bonds generated for 'chain 'CE' and resid 312 through 317' Processing helix chain 'CE' and resid 336 through 344 removed outlier: 4.756A pdb=" N GLYCE 342 " --> pdb=" O HISCE 338 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYRCE 343 " --> pdb=" O LEUCE 339 " (cutoff:3.500A) removed outlier: 4.807A pdb=" N TYRCE 344 " --> pdb=" O LYSCE 340 " (cutoff:3.500A) Processing helix chain 'CE' and resid 368 through 380 removed outlier: 3.690A pdb=" N ARGCE 375 " --> pdb=" O GLUCE 371 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEUCE 376 " --> pdb=" O METCE 372 " (cutoff:3.500A) Processing helix chain 'CE' and resid 395 through 404 removed outlier: 3.653A pdb=" N VALCE 399 " --> pdb=" O THRCE 395 " (cutoff:3.500A) Processing helix chain 'CE' and resid 423 through 432 Processing helix chain 'CE' and resid 92 through 97 Proline residue: CE 97 - end of helix Processing helix chain 'CF' and resid 14 through 33 removed outlier: 3.801A pdb=" N ASNCF 32 " --> pdb=" O ALACF 28 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLYCF 33 " --> pdb=" O VALCF 29 " (cutoff:3.500A) Processing helix chain 'CF' and resid 73 through 86 removed outlier: 4.205A pdb=" N GLYCF 77 " --> pdb=" O GLUCF 73 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N LYSCF 78 " --> pdb=" O GLUCF 74 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLUCF 85 " --> pdb=" O LYSCF 81 " (cutoff:3.500A) Processing helix chain 'CF' and resid 117 through 124 removed outlier: 3.620A pdb=" N PHECF 121 " --> pdb=" O PROCF 117 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N THRCF 122 " --> pdb=" O LEUCF 118 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N ARGCF 123 " --> pdb=" O ASPCF 119 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N LEUCF 124 " --> pdb=" O THRCF 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'CF' and resid 117 through 124' Processing helix chain 'CF' and resid 125 through 130 removed outlier: 4.106A pdb=" N TRPCF 130 " --> pdb=" O GLUCF 126 " (cutoff:3.500A) Processing helix chain 'CF' and resid 135 through 160 removed outlier: 4.503A pdb=" N TYRCF 139 " --> pdb=" O SERCF 135 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THRCF 140 " --> pdb=" O ALACF 136 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLUCF 143 " --> pdb=" O TYRCF 139 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHECF 149 " --> pdb=" O ASNCF 145 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N TRPCF 154 " --> pdb=" O SERCF 150 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N SERCF 155 " --> pdb=" O ARGCF 151 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ARGCF 159 " --> pdb=" O SERCF 155 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ASNCF 160 " --> pdb=" O SERCF 156 " (cutoff:3.500A) Processing helix chain 'CH' and resid 25 through 30 Processing helix chain 'CH' and resid 37 through 65 Processing helix chain 'CH' and resid 66 through 80 removed outlier: 3.581A pdb=" N SERCH 79 " --> pdb=" O GLUCH 75 " (cutoff:3.500A) Processing helix chain 'CH' and resid 113 through 118 removed outlier: 4.589A pdb=" N ALACH 117 " --> pdb=" O LYSCH 113 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N LEUCH 118 " --> pdb=" O GLYCH 114 " (cutoff:3.500A) No H-bonds generated for 'chain 'CH' and resid 113 through 118' Processing helix chain 'CH' and resid 150 through 166 Processing helix chain 'CH' and resid 175 through 189 Processing helix chain 'CH' and resid 233 through 243 removed outlier: 3.746A pdb=" N LEUCH 241 " --> pdb=" O METCH 237 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ASNCH 242 " --> pdb=" O ARGCH 238 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N THRCH 243 " --> pdb=" O ARGCH 239 " (cutoff:3.500A) Processing helix chain 'CH' and resid 264 through 272 Processing helix chain 'CI' and resid 118 through 130 Processing helix chain 'CI' and resid 137 through 146 Processing helix chain 'CI' and resid 149 through 162 removed outlier: 3.647A pdb=" N ILECI 153 " --> pdb=" O ASPCI 149 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N VALCI 156 " --> pdb=" O GLNCI 152 " (cutoff:3.500A) Proline residue: CI 162 - end of helix Processing helix chain 'CI' and resid 165 through 181 removed outlier: 3.536A pdb=" N GLNCI 170 " --> pdb=" O CYSCI 166 " (cutoff:3.500A) Processing helix chain 'CI' and resid 186 through 201 Processing helix chain 'CI' and resid 208 through 223 removed outlier: 4.004A pdb=" N THRCI 220 " --> pdb=" O METCI 216 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLUCI 221 " --> pdb=" O GLYCI 217 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N THRCI 222 " --> pdb=" O ARGCI 218 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N ARGCI 223 " --> pdb=" O LEUCI 219 " (cutoff:3.500A) Processing helix chain 'CI' and resid 224 through 237 removed outlier: 3.569A pdb=" N ARGCI 237 " --> pdb=" O GLUCI 233 " (cutoff:3.500A) Processing helix chain 'CI' and resid 240 through 254 removed outlier: 3.844A pdb=" N LEUCI 253 " --> pdb=" O GLUCI 249 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N METCI 254 " --> pdb=" O ASNCI 250 " (cutoff:3.500A) Processing helix chain 'CI' and resid 255 through 266 removed outlier: 3.982A pdb=" N ALACI 264 " --> pdb=" O LEUCI 260 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N ASPCI 265 " --> pdb=" O ALACI 261 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N SERCI 266 " --> pdb=" O ASPCI 262 " (cutoff:3.500A) Processing helix chain 'CI' and resid 267 through 275 removed outlier: 3.561A pdb=" N TYRCI 271 " --> pdb=" O TYRCI 267 " (cutoff:3.500A) Processing helix chain 'CI' and resid 276 through 283 Processing helix chain 'CK' and resid 74 through 87 removed outlier: 3.930A pdb=" N ASPCK 78 " --> pdb=" O LEUCK 74 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N TRPCK 79 " --> pdb=" O PROCK 75 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N ARGCK 80 " --> pdb=" O GLNCK 76 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N ASNCK 81 " --> pdb=" O METCK 77 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N METCK 82 " --> pdb=" O ASPCK 78 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ARGCK 85 " --> pdb=" O ASNCK 81 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N SERCK 86 " --> pdb=" O METCK 82 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N SERCK 87 " --> pdb=" O SERCK 83 " (cutoff:3.500A) Processing helix chain 'CK' and resid 88 through 103 removed outlier: 4.427A pdb=" N VALCK 103 " --> pdb=" O ALACK 99 " (cutoff:3.500A) Processing helix chain 'CK' and resid 111 through 128 Processing helix chain 'CK' and resid 151 through 159 removed outlier: 5.267A pdb=" N PHECK 159 " --> pdb=" O PHECK 155 " (cutoff:3.500A) Processing helix chain 'CK' and resid 160 through 167 removed outlier: 3.851A pdb=" N ASNCK 166 " --> pdb=" O SERCK 162 " (cutoff:3.500A) Processing helix chain 'CK' and resid 175 through 180 removed outlier: 4.252A pdb=" N LEUCK 179 " --> pdb=" O ASPCK 175 " (cutoff:3.500A) Processing helix chain 'CK' and resid 221 through 226 removed outlier: 4.675A pdb=" N GLYCK 226 " --> pdb=" O ALACK 222 " (cutoff:3.500A) Processing helix chain 'CK' and resid 233 through 238 removed outlier: 3.613A pdb=" N GLUCK 237 " --> pdb=" O GLYCK 233 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLYCK 238 " --> pdb=" O PHECK 234 " (cutoff:3.500A) No H-bonds generated for 'chain 'CK' and resid 233 through 238' Processing helix chain 'CK' and resid 239 through 266 removed outlier: 3.655A pdb=" N ASNCK 252 " --> pdb=" O SERCK 248 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASPCK 253 " --> pdb=" O METCK 249 " (cutoff:3.500A) Proline residue: CK 256 - end of helix removed outlier: 3.876A pdb=" N GLUCK 265 " --> pdb=" O METCK 261 " (cutoff:3.500A) Processing helix chain 'CK' and resid 285 through 299 removed outlier: 4.448A pdb=" N GLNCK 289 " --> pdb=" O TYRCK 285 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N GLYCK 290 " --> pdb=" O ASNCK 286 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALACK 291 " --> pdb=" O GLYCK 287 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ARGCK 298 " --> pdb=" O ALACK 294 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ALACK 299 " --> pdb=" O VALCK 295 " (cutoff:3.500A) Processing helix chain 'CL' and resid 55 through 60 removed outlier: 4.827A pdb=" N METCL 59 " --> pdb=" O PHECL 55 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N TRPCL 60 " --> pdb=" O PHECL 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'CL' and resid 55 through 60' Processing helix chain 'CO' and resid 108 through 121 removed outlier: 3.578A pdb=" N TYRCO 120 " --> pdb=" O GLUCO 116 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLYCO 121 " --> pdb=" O GLNCO 117 " (cutoff:3.500A) Processing helix chain 'CO' and resid 125 through 136 removed outlier: 4.154A pdb=" N GLNCO 129 " --> pdb=" O PROCO 125 " (cutoff:3.500A) Processing helix chain 'CO' and resid 137 through 147 Processing helix chain 'CO' and resid 156 through 161 removed outlier: 3.653A pdb=" N TYRCO 160 " --> pdb=" O TRPCO 156 " (cutoff:3.500A) Proline residue: CO 161 - end of helix No H-bonds generated for 'chain 'CO' and resid 156 through 161' Processing helix chain 'CO' and resid 174 through 179 removed outlier: 4.072A pdb=" N LEUCO 178 " --> pdb=" O PROCO 174 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ASPCO 179 " --> pdb=" O VALCO 175 " (cutoff:3.500A) No H-bonds generated for 'chain 'CO' and resid 174 through 179' Processing helix chain 'CO' and resid 182 through 190 Processing helix chain 'CO' and resid 195 through 212 Processing helix chain 'CO' and resid 220 through 243 Proline residue: CO 243 - end of helix Processing helix chain 'CO' and resid 245 through 270 removed outlier: 4.070A pdb=" N LYSCO 268 " --> pdb=" O ARGCO 264 " (cutoff:3.500A) Processing helix chain 'CO' and resid 271 through 282 Processing helix chain 'CO' and resid 283 through 288 removed outlier: 5.267A pdb=" N LEUCO 287 " --> pdb=" O VALCO 283 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLNCO 288 " --> pdb=" O GLNCO 284 " (cutoff:3.500A) No H-bonds generated for 'chain 'CO' and resid 283 through 288' Processing helix chain 'CO' and resid 291 through 298 removed outlier: 3.742A pdb=" N GLYCO 298 " --> pdb=" O THRCO 294 " (cutoff:3.500A) Processing helix chain 'CO' and resid 299 through 308 removed outlier: 4.065A pdb=" N TYRCO 303 " --> pdb=" O SERCO 299 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N ASPCO 304 " --> pdb=" O TYRCO 300 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N TRPCO 305 " --> pdb=" O TRPCO 301 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLYCO 308 " --> pdb=" O ASPCO 304 " (cutoff:3.500A) Processing helix chain 'CO' and resid 333 through 342 Processing helix chain 'CO' and resid 350 through 374 removed outlier: 4.510A pdb=" N VALCO 362 " --> pdb=" O SERCO 358 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N TYRCO 363 " --> pdb=" O HISCO 359 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N TYRCO 364 " --> pdb=" O GLNCO 360 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N GLUCO 365 " --> pdb=" O ALACO 361 " (cutoff:3.500A) Processing helix chain 'CO' and resid 375 through 392 removed outlier: 3.893A pdb=" N PHECO 390 " --> pdb=" O PHECO 386 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLYCO 392 " --> pdb=" O ARGCO 388 " (cutoff:3.500A) Processing helix chain 'CO' and resid 398 through 403 Processing helix chain 'CO' and resid 405 through 411 removed outlier: 3.657A pdb=" N ARGCO 411 " --> pdb=" O PROCO 407 " (cutoff:3.500A) Processing helix chain 'CO' and resid 162 through 167 removed outlier: 3.727A pdb=" N ALACO 166 " --> pdb=" O ARGCO 163 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N TYRCO 167 " --> pdb=" O ARGCO 164 " (cutoff:3.500A) Processing helix chain 'CP' and resid 82 through 87 removed outlier: 3.852A pdb=" N ARGCP 86 " --> pdb=" O VALCP 82 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N HISCP 87 " --> pdb=" O ALACP 83 " (cutoff:3.500A) No H-bonds generated for 'chain 'CP' and resid 82 through 87' Processing helix chain 'CP' and resid 95 through 104 Processing helix chain 'CP' and resid 111 through 122 removed outlier: 3.512A pdb=" N TRPCP 115 " --> pdb=" O SERCP 111 " (cutoff:3.500A) Processing helix chain 'CP' and resid 141 through 153 removed outlier: 3.516A pdb=" N ARGCP 153 " --> pdb=" O TYRCP 149 " (cutoff:3.500A) Processing helix chain 'CP' and resid 155 through 167 Processing helix chain 'CP' and resid 174 through 183 removed outlier: 3.547A pdb=" N ARGCP 178 " --> pdb=" O THRCP 174 " (cutoff:3.500A) Proline residue: CP 183 - end of helix Processing helix chain 'CQ' and resid 79 through 85 Processing helix chain 'CQ' and resid 168 through 178 removed outlier: 3.818A pdb=" N GLYCQ 178 " --> pdb=" O ARGCQ 174 " (cutoff:3.500A) Processing helix chain 'CR' and resid 10 through 17 removed outlier: 3.824A pdb=" N SERCR 14 " --> pdb=" O ALACR 10 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLNCR 15 " --> pdb=" O HISCR 11 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N PHECR 16 " --> pdb=" O ALACR 12 " (cutoff:3.500A) Processing helix chain 'CR' and resid 22 through 30 Processing helix chain 'CR' and resid 73 through 80 Processing helix chain 'CR' and resid 81 through 86 Processing helix chain 'CR' and resid 91 through 98 removed outlier: 3.950A pdb=" N GLNCR 95 " --> pdb=" O ASPCR 91 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N PHECR 97 " --> pdb=" O ALACR 93 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N ARGCR 98 " --> pdb=" O METCR 94 " (cutoff:3.500A) Processing helix chain 'CR' and resid 117 through 125 removed outlier: 4.192A pdb=" N TYRCR 121 " --> pdb=" O SERCR 117 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N METCR 122 " --> pdb=" O PROCR 118 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYSCR 123 " --> pdb=" O GLUCR 119 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ASNCR 125 " --> pdb=" O TYRCR 121 " (cutoff:3.500A) Processing helix chain 'CR' and resid 128 through 137 removed outlier: 4.255A pdb=" N PHECR 135 " --> pdb=" O THRCR 131 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEUCR 136 " --> pdb=" O ILECR 132 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N THRCR 137 " --> pdb=" O SERCR 133 " (cutoff:3.500A) Processing helix chain 'CR' and resid 151 through 169 Processing helix chain 'CR' and resid 178 through 187 removed outlier: 3.890A pdb=" N GLNCR 183 " --> pdb=" O TRPCR 179 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N LYSCR 184 " --> pdb=" O PHECR 180 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N PHECR 185 " --> pdb=" O ARGCR 181 " (cutoff:3.500A) Proline residue: CR 187 - end of helix Processing helix chain 'CR' and resid 200 through 238 removed outlier: 4.031A pdb=" N THRCR 204 " --> pdb=" O SERCR 200 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ILECR 218 " --> pdb=" O GLNCR 214 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLUCR 226 " --> pdb=" O PHECR 222 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ALACR 234 " --> pdb=" O THRCR 230 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N SERCR 235 " --> pdb=" O SERCR 231 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLYCR 238 " --> pdb=" O ALACR 234 " (cutoff:3.500A) Processing helix chain 'CR' and resid 244 through 251 Processing helix chain 'CR' and resid 312 through 317 removed outlier: 4.971A pdb=" N GLYCR 316 " --> pdb=" O ASNCR 312 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ILECR 317 " --> pdb=" O PROCR 313 " (cutoff:3.500A) No H-bonds generated for 'chain 'CR' and resid 312 through 317' Processing helix chain 'CU' and resid 53 through 69 removed outlier: 3.887A pdb=" N VALCU 57 " --> pdb=" O PROCU 53 " (cutoff:3.500A) Processing helix chain 'CU' and resid 70 through 80 removed outlier: 3.536A pdb=" N TYRCU 79 " --> pdb=" O LEUCU 75 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N GLNCU 80 " --> pdb=" O PHECU 76 " (cutoff:3.500A) Processing helix chain 'CU' and resid 83 through 131 removed outlier: 3.867A pdb=" N SERCU 107 " --> pdb=" O ARGCU 103 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N PHECU 114 " --> pdb=" O ALACU 110 " (cutoff:3.500A) Processing helix chain 'CU' and resid 132 through 140 Processing helix chain 'CU' and resid 147 through 163 removed outlier: 3.738A pdb=" N ARGCU 151 " --> pdb=" O ASPCU 147 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 219 through 237 removed outlier: 3.802A pdb=" N ARGCZ 236 " --> pdb=" O GLUCZ 232 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ARGCZ 237 " --> pdb=" O ASPCZ 233 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 249 through 272 removed outlier: 3.750A pdb=" N HISCZ 266 " --> pdb=" O GLNCZ 262 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLUCZ 270 " --> pdb=" O HISCZ 266 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYSCZ 271 " --> pdb=" O TYRCZ 267 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 296 through 303 Processing helix chain 'CZ' and resid 310 through 329 removed outlier: 3.560A pdb=" N SERCZ 328 " --> pdb=" O ALACZ 324 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 25 through 30 removed outlier: 4.063A pdb=" N LEUCa 29 " --> pdb=" O LYSCa 25 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N THRCa 30 " --> pdb=" O HISCa 26 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ca' and resid 25 through 30' Processing helix chain 'Ca' and resid 60 through 66 removed outlier: 4.599A pdb=" N SERCa 64 " --> pdb=" O ASPCa 60 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARGCa 65 " --> pdb=" O LEUCa 61 " (cutoff:3.500A) Proline residue: Ca 66 - end of helix No H-bonds generated for 'chain 'Ca' and resid 60 through 66' Processing helix chain 'Ca' and resid 67 through 74 removed outlier: 4.670A pdb=" N METCa 71 " --> pdb=" O ARGCa 67 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASPCa 72 " --> pdb=" O SERCa 68 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLUCa 73 " --> pdb=" O GLUCa 69 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N ALACa 74 " --> pdb=" O ASPCa 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ca' and resid 67 through 74' Processing helix chain 'Ca' and resid 75 through 81 Processing helix chain 'Ca' and resid 82 through 90 removed outlier: 4.100A pdb=" N ARGCa 88 " --> pdb=" O SERCa 84 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARGCa 89 " --> pdb=" O LEUCa 85 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N TYRCa 90 " --> pdb=" O LYSCa 86 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 97 through 107 Processing helix chain 'Ca' and resid 109 through 114 removed outlier: 4.429A pdb=" N LEUCa 113 " --> pdb=" O SERCa 109 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N LYSCa 114 " --> pdb=" O LEUCa 110 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ca' and resid 109 through 114' Processing helix chain 'Ca' and resid 119 through 132 removed outlier: 3.514A pdb=" N ARGCa 132 " --> pdb=" O ARGCa 128 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 143 through 159 Processing helix chain 'Ca' and resid 171 through 186 removed outlier: 3.578A pdb=" N LEUCa 186 " --> pdb=" O TRPCa 182 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 187 through 209 removed outlier: 4.463A pdb=" N ARGCa 203 " --> pdb=" O ASPCa 199 " (cutoff:3.500A) Proline residue: Ca 204 - end of helix Processing helix chain 'Ca' and resid 210 through 222 removed outlier: 3.957A pdb=" N ILECa 214 " --> pdb=" O SERCa 210 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N LEUCa 215 " --> pdb=" O PROCa 211 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N TRPCa 216 " --> pdb=" O VALCa 212 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEUCa 220 " --> pdb=" O TRPCa 216 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N THRCa 221 " --> pdb=" O LEUCa 217 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 227 through 243 removed outlier: 3.969A pdb=" N LEUCa 241 " --> pdb=" O PHECa 237 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLYCa 242 " --> pdb=" O GLNCa 238 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N THRCa 243 " --> pdb=" O THRCa 239 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 248 through 253 removed outlier: 3.996A pdb=" N ARGCa 252 " --> pdb=" O ASPCa 248 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N LEUCa 253 " --> pdb=" O METCa 249 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ca' and resid 248 through 253' Processing helix chain 'Ca' and resid 262 through 268 removed outlier: 4.760A pdb=" N GLYCa 268 " --> pdb=" O ARGCa 264 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 271 through 279 removed outlier: 3.543A pdb=" N SERCa 276 " --> pdb=" O PHECa 272 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N LYSCa 277 " --> pdb=" O ALACa 273 " (cutoff:3.500A) Proline residue: Ca 279 - end of helix Processing helix chain 'Ca' and resid 283 through 292 removed outlier: 4.128A pdb=" N LEUCa 287 " --> pdb=" O PROCa 283 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N METCa 290 " --> pdb=" O ARGCa 286 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N TYRCa 291 " --> pdb=" O LEUCa 287 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLYCa 292 " --> pdb=" O SERCa 288 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 294 through 314 Processing helix chain 'Ca' and resid 318 through 327 Proline residue: Ca 322 - end of helix Processing helix chain 'Ca' and resid 328 through 341 removed outlier: 4.193A pdb=" N LEUCa 341 " --> pdb=" O ARGCa 337 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 361 through 371 Processing helix chain 'Ca' and resid 375 through 381 removed outlier: 3.642A pdb=" N METCa 379 " --> pdb=" O ASNCa 375 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 388 through 397 removed outlier: 3.539A pdb=" N TYRCa 392 " --> pdb=" O THRCa 388 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N GLYCa 397 " --> pdb=" O GLUCa 393 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 399 through 407 Processing helix chain 'Ca' and resid 429 through 438 removed outlier: 3.504A pdb=" N GLNCa 433 " --> pdb=" O GLYCa 429 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N HISCa 434 " --> pdb=" O PROCa 430 " (cutoff:3.500A) removed outlier: 5.958A pdb=" N ALACa 435 " --> pdb=" O HISCa 431 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ASNCa 436 " --> pdb=" O ARGCa 432 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N LYSCa 437 " --> pdb=" O GLNCa 433 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N SERCa 438 " --> pdb=" O HISCa 434 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ca' and resid 429 through 438' Processing helix chain 'Ca' and resid 456 through 462 Processing helix chain 'Ca' and resid 484 through 493 removed outlier: 4.062A pdb=" N TRPCa 491 " --> pdb=" O GLUCa 487 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N TYRCa 492 " --> pdb=" O METCa 488 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N TRPCa 493 " --> pdb=" O ARGCa 489 " (cutoff:3.500A) Processing helix chain 'Ca' and resid 515 through 520 Processing helix chain 'Ca' and resid 549 through 554 removed outlier: 3.752A pdb=" N ARGCa 553 " --> pdb=" O SERCa 549 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N THRCa 554 " --> pdb=" O HISCa 550 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ca' and resid 549 through 554' Processing helix chain 'Cb' and resid 29 through 44 removed outlier: 3.610A pdb=" N HISCb 33 " --> pdb=" O GLUCb 29 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N THRCb 43 " --> pdb=" O ARGCb 39 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLYCb 44 " --> pdb=" O LEUCb 40 " (cutoff:3.500A) Processing helix chain 'Cb' and resid 49 through 59 removed outlier: 4.986A pdb=" N METCb 57 " --> pdb=" O ASNCb 53 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N PHECb 58 " --> pdb=" O HISCb 54 " (cutoff:3.500A) Proline residue: Cb 59 - end of helix Processing helix chain 'Cb' and resid 66 through 71 removed outlier: 3.889A pdb=" N LEUCb 71 " --> pdb=" O GLNCb 67 " (cutoff:3.500A) Processing helix chain 'Cb' and resid 88 through 103 removed outlier: 3.962A pdb=" N ARGCb 103 " --> pdb=" O ALACb 99 " (cutoff:3.500A) Processing helix chain 'Cb' and resid 120 through 136 Processing helix chain 'Cb' and resid 138 through 172 removed outlier: 3.722A pdb=" N GLUCb 167 " --> pdb=" O ILECb 163 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLYCb 172 " --> pdb=" O ALACb 168 " (cutoff:3.500A) Processing helix chain 'Cb' and resid 176 through 194 removed outlier: 4.241A pdb=" N VALCb 182 " --> pdb=" O ARGCb 178 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLNCb 194 " --> pdb=" O LEUCb 190 " (cutoff:3.500A) Processing helix chain 'Cb' and resid 196 through 213 Processing helix chain 'Cb' and resid 282 through 292 removed outlier: 3.525A pdb=" N ALACb 290 " --> pdb=" O LEUCb 286 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASPCb 292 " --> pdb=" O GLUCb 288 " (cutoff:3.500A) Processing helix chain 'Cd' and resid 52 through 57 Processing helix chain 'Cd' and resid 59 through 135 Processing helix chain 'Cd' and resid 152 through 167 removed outlier: 3.551A pdb=" N LEUCd 156 " --> pdb=" O PROCd 152 " (cutoff:3.500A) removed outlier: 5.348A pdb=" N ARGCd 157 " --> pdb=" O HISCd 153 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N GLUCd 158 " --> pdb=" O ALACd 154 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYSCd 166 " --> pdb=" O LYSCd 162 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N TYRCd 167 " --> pdb=" O GLUCd 163 " (cutoff:3.500A) Processing helix chain 'Cd' and resid 197 through 209 removed outlier: 3.501A pdb=" N LEUCd 201 " --> pdb=" O PROCd 197 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N SERCd 202 " --> pdb=" O GLUCd 198 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N ASNCd 203 " --> pdb=" O SERCd 199 " (cutoff:3.500A) Proline residue: Cd 209 - end of helix Processing helix chain 'Cd' and resid 225 through 248 removed outlier: 3.533A pdb=" N ALACd 229 " --> pdb=" O SERCd 225 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N GLUCd 248 " --> pdb=" O GLUCd 244 " (cutoff:3.500A) Processing helix chain 'Cd' and resid 253 through 275 removed outlier: 3.644A pdb=" N LEUCd 257 " --> pdb=" O ASPCd 253 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N THRCd 260 " --> pdb=" O ALACd 256 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ASPCd 274 " --> pdb=" O GLUCd 270 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N ILECd 275 " --> pdb=" O ARGCd 271 " (cutoff:3.500A) Processing helix chain 'Cd' and resid 278 through 283 Processing helix chain 'Cd' and resid 284 through 298 removed outlier: 3.739A pdb=" N ARGCd 288 " --> pdb=" O THRCd 284 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARGCd 298 " --> pdb=" O ALACd 294 " (cutoff:3.500A) Processing helix chain 'Cj' and resid 21 through 26 removed outlier: 4.049A pdb=" N LYSCj 25 " --> pdb=" O THRCj 21 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N GLYCj 26 " --> pdb=" O LEUCj 22 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cj' and resid 21 through 26' Processing helix chain 'Cj' and resid 48 through 54 removed outlier: 3.610A pdb=" N ALACj 54 " --> pdb=" O VALCj 50 " (cutoff:3.500A) Processing helix chain 'Cj' and resid 56 through 62 removed outlier: 4.429A pdb=" N LEUCj 60 " --> pdb=" O ASPCj 56 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASPCj 61 " --> pdb=" O LYSCj 57 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N GLYCj 62 " --> pdb=" O METCj 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cj' and resid 56 through 62' Processing helix chain 'Cj' and resid 78 through 95 Processing helix chain 'Cj' and resid 99 through 108 removed outlier: 3.573A pdb=" N SERCj 105 " --> pdb=" O PHECj 101 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLNCj 106 " --> pdb=" O GLNCj 102 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALACj 107 " --> pdb=" O LEUCj 103 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N THRCj 108 " --> pdb=" O ALACj 104 " (cutoff:3.500A) Processing helix chain 'Cj' and resid 118 through 124 removed outlier: 3.761A pdb=" N GLNCj 122 " --> pdb=" O ARGCj 118 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLUCj 123 " --> pdb=" O LYSCj 119 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N GLYCj 124 " --> pdb=" O GLUCj 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cj' and resid 118 through 124' Processing helix chain 'Cj' and resid 176 through 181 removed outlier: 3.668A pdb=" N ALACj 180 " --> pdb=" O VALCj 176 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N VALCj 181 " --> pdb=" O GLUCj 177 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cj' and resid 176 through 181' Processing helix chain 'Cj' and resid 217 through 229 Processing helix chain 'Cm' and resid 35 through 42 removed outlier: 3.960A pdb=" N TYRCm 39 " --> pdb=" O ASNCm 35 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILECm 40 " --> pdb=" O ALACm 36 " (cutoff:3.500A) Proline residue: Cm 42 - end of helix Processing helix chain 'Cm' and resid 80 through 86 removed outlier: 4.793A pdb=" N LEUCm 84 " --> pdb=" O THRCm 80 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILECm 85 " --> pdb=" O GLNCm 81 " (cutoff:3.500A) Processing helix chain 'Cm' and resid 96 through 110 removed outlier: 4.940A pdb=" N THRCm 100 " --> pdb=" O CYSCm 96 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ALACm 110 " --> pdb=" O CYSCm 106 " (cutoff:3.500A) Processing helix chain 'Cm' and resid 115 through 148 removed outlier: 4.386A pdb=" N SERCm 119 " --> pdb=" O CYSCm 115 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N HISCm 131 " --> pdb=" O GLYCm 127 " (cutoff:3.500A) Processing helix chain 'Cm' and resid 162 through 182 removed outlier: 3.931A pdb=" N TRPCm 166 " --> pdb=" O ARGCm 162 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N HISCm 168 " --> pdb=" O HISCm 164 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N PHECm 169 " --> pdb=" O ASPCm 165 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLNCm 181 " --> pdb=" O ARGCm 177 " (cutoff:3.500A) Processing helix chain 'Cm' and resid 196 through 201 removed outlier: 3.562A pdb=" N LYSCm 201 " --> pdb=" O ALACm 197 " (cutoff:3.500A) Processing helix chain 'Cn' and resid 163 through 184 Processing helix chain 'Cn' and resid 200 through 205 removed outlier: 3.840A pdb=" N LEUCn 204 " --> pdb=" O ARGCn 200 " (cutoff:3.500A) Proline residue: Cn 205 - end of helix No H-bonds generated for 'chain 'Cn' and resid 200 through 205' Processing helix chain 'Cn' and resid 219 through 234 removed outlier: 3.954A pdb=" N GLYCn 234 " --> pdb=" O VALCn 230 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 26 through 31 removed outlier: 3.654A pdb=" N ALACp 31 " --> pdb=" O PROCp 27 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 37 through 43 removed outlier: 3.720A pdb=" N ILECp 41 " --> pdb=" O GLNCp 37 " (cutoff:3.500A) Proline residue: Cp 43 - end of helix Processing helix chain 'Cp' and resid 55 through 64 removed outlier: 3.786A pdb=" N ASPCp 64 " --> pdb=" O LEUCp 60 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 70 through 79 removed outlier: 4.398A pdb=" N PHECp 74 " --> pdb=" O PROCp 70 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LYSCp 75 " --> pdb=" O THRCp 71 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ALACp 76 " --> pdb=" O SERCp 72 " (cutoff:3.500A) removed outlier: 6.371A pdb=" N SERCp 77 " --> pdb=" O ASPCp 73 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N PHECp 78 " --> pdb=" O PHECp 74 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N LYSCp 79 " --> pdb=" O LYSCp 75 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cp' and resid 70 through 79' Processing helix chain 'Cp' and resid 80 through 87 removed outlier: 3.593A pdb=" N LEUCp 84 " --> pdb=" O ASPCp 80 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHECp 85 " --> pdb=" O TRPCp 81 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 88 through 96 removed outlier: 3.617A pdb=" N ARGCp 95 " --> pdb=" O GLNCp 91 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N GLYCp 96 " --> pdb=" O LEUCp 92 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 98 through 115 removed outlier: 3.553A pdb=" N GLYCp 115 " --> pdb=" O ALACp 111 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 123 through 133 removed outlier: 3.955A pdb=" N GLNCp 132 " --> pdb=" O LEUCp 128 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N PHECp 133 " --> pdb=" O TYRCp 129 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 151 through 156 Processing helix chain 'Cp' and resid 164 through 170 removed outlier: 3.738A pdb=" N ILECp 168 " --> pdb=" O ASPCp 164 " (cutoff:3.500A) Processing helix chain 'Cp' and resid 172 through 184 removed outlier: 3.516A pdb=" N LYSCp 184 " --> pdb=" O ARGCp 180 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 9 through 14 Proline residue: Cq 14 - end of helix Processing helix chain 'Cq' and resid 27 through 52 removed outlier: 3.626A pdb=" N PHECq 35 " --> pdb=" O ALACq 31 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLUCq 50 " --> pdb=" O ASPCq 46 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 73 through 97 removed outlier: 3.725A pdb=" N LEUCq 83 " --> pdb=" O METCq 79 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N PHECq 84 " --> pdb=" O GLNCq 80 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N HISCq 85 " --> pdb=" O TYRCq 81 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N ARGCq 86 " --> pdb=" O SERCq 82 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEUCq 97 " --> pdb=" O ASNCq 93 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 105 through 114 removed outlier: 3.561A pdb=" N LYSCq 112 " --> pdb=" O THRCq 108 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 119 through 140 removed outlier: 5.587A pdb=" N ARGCq 140 " --> pdb=" O TYRCq 136 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 147 through 158 removed outlier: 3.775A pdb=" N GLNCq 157 " --> pdb=" O ALACq 153 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 164 through 182 removed outlier: 3.753A pdb=" N ASPCq 168 " --> pdb=" O ALACq 164 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N TRPCq 175 " --> pdb=" O ARGCq 171 " (cutoff:3.500A) removed outlier: 5.384A pdb=" N GLNCq 182 " --> pdb=" O ALACq 178 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 207 through 212 Processing helix chain 'Cq' and resid 222 through 227 removed outlier: 3.850A pdb=" N TYRCq 226 " --> pdb=" O HISCq 222 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 234 through 246 removed outlier: 3.625A pdb=" N LYSCq 244 " --> pdb=" O GLUCq 240 " (cutoff:3.500A) Processing helix chain 'Cq' and resid 247 through 260 removed outlier: 3.961A pdb=" N ALACq 251 " --> pdb=" O ASNCq 247 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 11 through 19 Processing helix chain 'Cr' and resid 20 through 27 Proline residue: Cr 24 - end of helix Processing helix chain 'Cr' and resid 37 through 46 Processing helix chain 'Cr' and resid 59 through 64 removed outlier: 3.771A pdb=" N ARGCr 64 " --> pdb=" O PROCr 60 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 67 through 75 removed outlier: 5.197A pdb=" N ALACr 72 " --> pdb=" O LEUCr 68 " (cutoff:3.500A) removed outlier: 5.476A pdb=" N SERCr 73 " --> pdb=" O SERCr 69 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASPCr 74 " --> pdb=" O GLUCr 70 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ASPCr 75 " --> pdb=" O ILECr 71 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 76 through 81 removed outlier: 3.632A pdb=" N HISCr 80 " --> pdb=" O ASNCr 76 " (cutoff:3.500A) Proline residue: Cr 81 - end of helix No H-bonds generated for 'chain 'Cr' and resid 76 through 81' Processing helix chain 'Cr' and resid 82 through 108 removed outlier: 4.411A pdb=" N CYSCr 108 " --> pdb=" O GLUCr 104 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 115 through 126 removed outlier: 3.624A pdb=" N ARGCr 119 " --> pdb=" O PROCr 115 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ARGCr 124 " --> pdb=" O CYSCr 120 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 128 through 143 removed outlier: 3.926A pdb=" N LEUCr 132 " --> pdb=" O SERCr 128 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N ARGCr 143 " --> pdb=" O HISCr 139 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 173 through 178 removed outlier: 4.495A pdb=" N LEUCr 177 " --> pdb=" O SERCr 173 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 188 through 202 removed outlier: 3.514A pdb=" N LEUCr 192 " --> pdb=" O THRCr 188 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N SERCr 201 " --> pdb=" O ARGCr 197 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N GLYCr 202 " --> pdb=" O ALACr 198 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 243 through 259 removed outlier: 3.803A pdb=" N SERCr 257 " --> pdb=" O ARGCr 253 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ARGCr 258 " --> pdb=" O ASPCr 254 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N METCr 259 " --> pdb=" O ALACr 255 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 260 through 277 removed outlier: 3.839A pdb=" N ILECr 264 " --> pdb=" O ASNCr 260 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 278 through 303 removed outlier: 3.986A pdb=" N GLYCr 302 " --> pdb=" O LYSCr 298 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEUCr 303 " --> pdb=" O ALACr 299 " (cutoff:3.500A) Processing helix chain 'Cr' and resid 157 through 162 Proline residue: Cr 162 - end of helix No H-bonds generated for 'chain 'Cr' and resid 157 through 162' Processing helix chain 'Cv' and resid 40 through 46 removed outlier: 4.208A pdb=" N TYRCv 46 " --> pdb=" O GLUCv 42 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 191 through 198 removed outlier: 3.879A pdb=" N HISCv 198 " --> pdb=" O PROCv 194 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 203 through 208 Processing helix chain 'Cv' and resid 234 through 239 removed outlier: 4.633A pdb=" N SERCv 239 " --> pdb=" O METCv 235 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 271 through 288 removed outlier: 3.671A pdb=" N LYSCv 280 " --> pdb=" O SERCv 276 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASPCv 283 " --> pdb=" O SERCv 279 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALACv 288 " --> pdb=" O LYSCv 284 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 312 through 339 Processing helix chain 'Cv' and resid 365 through 402 Processing helix chain 'Cv' and resid 415 through 425 removed outlier: 4.476A pdb=" N ALACv 425 " --> pdb=" O LEUCv 421 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 450 through 457 removed outlier: 4.026A pdb=" N LEUCv 454 " --> pdb=" O GLYCv 450 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 458 through 464 Processing helix chain 'Cv' and resid 466 through 473 Processing helix chain 'Cv' and resid 479 through 487 removed outlier: 3.602A pdb=" N GLYCv 487 " --> pdb=" O ALACv 483 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 497 through 510 removed outlier: 3.751A pdb=" N HISCv 501 " --> pdb=" O ASPCv 497 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N THRCv 508 " --> pdb=" O GLUCv 504 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N THRCv 509 " --> pdb=" O TRPCv 505 " (cutoff:3.500A) removed outlier: 6.067A pdb=" N GLUCv 510 " --> pdb=" O PHECv 506 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 513 through 528 Processing helix chain 'Cv' and resid 536 through 541 removed outlier: 3.588A pdb=" N GLUCv 540 " --> pdb=" O SERCv 536 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N ARGCv 541 " --> pdb=" O SERCv 537 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cv' and resid 536 through 541' Processing helix chain 'Cv' and resid 545 through 556 removed outlier: 3.989A pdb=" N ALACv 549 " --> pdb=" O THRCv 545 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 561 through 575 removed outlier: 3.872A pdb=" N ILECv 565 " --> pdb=" O SERCv 561 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLNCv 574 " --> pdb=" O THRCv 570 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEUCv 575 " --> pdb=" O GLUCv 571 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 596 through 609 removed outlier: 3.738A pdb=" N GLUCv 606 " --> pdb=" O GLNCv 602 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N HISCv 607 " --> pdb=" O ARGCv 603 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ARGCv 608 " --> pdb=" O LEUCv 604 " (cutoff:3.500A) removed outlier: 4.984A pdb=" N LEUCv 609 " --> pdb=" O GLYCv 605 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 614 through 619 removed outlier: 3.895A pdb=" N ILECv 618 " --> pdb=" O SERCv 614 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N THRCv 619 " --> pdb=" O PROCv 615 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cv' and resid 614 through 619' Processing helix chain 'Cv' and resid 629 through 637 removed outlier: 4.569A pdb=" N METCv 633 " --> pdb=" O HISCv 629 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N PHECv 634 " --> pdb=" O THRCv 630 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ARGCv 635 " --> pdb=" O SERCv 631 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ALACv 636 " --> pdb=" O GLUCv 632 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N TYRCv 637 " --> pdb=" O METCv 633 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cv' and resid 629 through 637' Processing helix chain 'Cv' and resid 652 through 677 Proline residue: Cv 677 - end of helix Processing helix chain 'Cv' and resid 718 through 733 Processing helix chain 'Cv' and resid 756 through 768 removed outlier: 3.568A pdb=" N GLNCv 762 " --> pdb=" O GLUCv 758 " (cutoff:3.500A) Proline residue: Cv 768 - end of helix Processing helix chain 'Cv' and resid 792 through 808 removed outlier: 3.677A pdb=" N LEUCv 806 " --> pdb=" O HISCv 802 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N SERCv 808 " --> pdb=" O LEUCv 804 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 809 through 824 Processing helix chain 'Cv' and resid 833 through 851 removed outlier: 3.535A pdb=" N GLYCv 839 " --> pdb=" O ALACv 835 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ARGCv 850 " --> pdb=" O THRCv 846 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N ARGCv 851 " --> pdb=" O ARGCv 847 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 856 through 862 removed outlier: 5.698A pdb=" N HISCv 860 " --> pdb=" O ARGCv 856 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ASPCv 862 " --> pdb=" O GLYCv 858 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 864 through 878 removed outlier: 3.626A pdb=" N TRPCv 868 " --> pdb=" O SERCv 864 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ARGCv 876 " --> pdb=" O LYSCv 872 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 891 through 896 Processing helix chain 'Cv' and resid 922 through 931 removed outlier: 4.021A pdb=" N ILECv 926 " --> pdb=" O ASPCv 922 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARGCv 930 " --> pdb=" O ILECv 926 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ALACv 931 " --> pdb=" O LEUCv 927 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 944 through 951 Processing helix chain 'Cv' and resid 954 through 963 Processing helix chain 'Cv' and resid 996 through 1002 removed outlier: 3.777A pdb=" N METCv1000 " --> pdb=" O SERCv 996 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ARGCv1002 " --> pdb=" O TYRCv 998 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 1018 through 1038 removed outlier: 6.113A pdb=" N GLUCv1023 " --> pdb=" O GLUCv1019 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N TYRCv1024 " --> pdb=" O GLYCv1020 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ASPCv1038 " --> pdb=" O ARGCv1034 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 1050 through 1056 Processing helix chain 'Cv' and resid 1058 through 1082 removed outlier: 4.062A pdb=" N GLUCv1062 " --> pdb=" O ALACv1058 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N PHECv1073 " --> pdb=" O GLNCv1069 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N ASNCv1074 " --> pdb=" O GLUCv1070 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N SERCv1082 " --> pdb=" O THRCv1078 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 1084 through 1097 removed outlier: 3.616A pdb=" N ARGCv1088 " --> pdb=" O GLUCv1084 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 1107 through 1112 Processing helix chain 'Cv' and resid 1117 through 1122 removed outlier: 4.618A pdb=" N PHECv1121 " --> pdb=" O TYRCv1117 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILECv1122 " --> pdb=" O TYRCv1118 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cv' and resid 1117 through 1122' Processing helix chain 'Cv' and resid 53 through 58 removed outlier: 5.366A pdb=" N GLNCv 56 " --> pdb=" O PROCv 53 " (cutoff:3.500A) removed outlier: 5.163A pdb=" N SERCv 57 " --> pdb=" O ASNCv 54 " (cutoff:3.500A) Processing helix chain 'Cv' and resid 163 through 168 removed outlier: 3.867A pdb=" N ASNCv 168 " --> pdb=" O HISCv 163 " (cutoff:3.500A) No H-bonds generated for 'chain 'Cv' and resid 163 through 168' Processing sheet with id= 1, first strand: chain 'DA' and resid 463 through 466 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'DA' and resid 573 through 576 Processing sheet with id= 3, first strand: chain 'DA' and resid 614 through 621 removed outlier: 4.515A pdb=" N ALADA 614 " --> pdb=" O THRDA 631 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N THRDA 631 " --> pdb=" O ALADA 614 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'DA' and resid 711 through 714 removed outlier: 6.638A pdb=" N LEUDA 696 " --> pdb=" O LEUDA 714 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N METDA 695 " --> pdb=" O VALDA 685 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N VALDA 685 " --> pdb=" O METDA 695 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N CYSDA 697 " --> pdb=" O METDA 683 " (cutoff:3.500A) removed outlier: 8.147A pdb=" N GLUDA 679 " --> pdb=" O VALDA 701 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N GLUDA 676 " --> pdb=" O ALADA 652 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASPDA 646 " --> pdb=" O VALDA 682 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N ARGDA 647 " --> pdb=" O ALADA 731 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'DA' and resid 752 through 756 removed outlier: 3.872A pdb=" N GLUDA 799 " --> pdb=" O VALDA 606 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'DA' and resid 764 through 768 Processing sheet with id= 7, first strand: chain 'DI' and resid 183 through 189 No H-bonds generated for sheet with id= 7 Processing sheet with id= 8, first strand: chain 'DI' and resid 250 through 254 removed outlier: 7.653A pdb=" N ASNDI 250 " --> pdb=" O ASPDI 261 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ASPDI 261 " --> pdb=" O ASNDI 250 " (cutoff:3.500A) removed outlier: 5.901A pdb=" N ARGDI 256 " --> pdb=" O ASPDI 270 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ASNDI 266 " --> pdb=" O GLYDI 260 " (cutoff:3.500A) removed outlier: 5.195A pdb=" N ASPDI 297 " --> pdb=" O ASNDI 294 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'DM' and resid 51 through 55 removed outlier: 4.199A pdb=" N VALDM 60 " --> pdb=" O GLUDM 55 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'DM' and resid 141 through 144 removed outlier: 4.214A pdb=" N ILEDM 142 " --> pdb=" O LEUDM 149 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'DN' and resid 30 through 35 removed outlier: 6.029A pdb=" N ARGDN 30 " --> pdb=" O SERDN 25 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N METDN 17 " --> pdb=" O VALDN 39 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'DN' and resid 69 through 74 Processing sheet with id= 13, first strand: chain 'DN' and resid 20 through 25 removed outlier: 7.872A pdb=" N GLUDN 20 " --> pdb=" O THRDN 121 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'DP' and resid 198 through 201 removed outlier: 3.566A pdb=" N LEUDP 205 " --> pdb=" O SERDP 200 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'DQ' and resid 114 through 117 removed outlier: 6.220A pdb=" N PHEDQ 75 " --> pdb=" O LEUDQ 117 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLYDQ 118 " --> pdb=" O PHEDQ 75 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'DQ' and resid 207 through 210 Processing sheet with id= 17, first strand: chain 'DQ' and resid 259 through 262 removed outlier: 3.548A pdb=" N HISDQ 260 " --> pdb=" O ARGDQ 250 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N LEUDQ 248 " --> pdb=" O GLUDQ 262 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N SERDQ 244 " --> pdb=" O LEUDQ 267 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'DQ' and resid 73 through 78 removed outlier: 4.948A pdb=" N THRDQ 245 " --> pdb=" O ARGDQ 78 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'DR' and resid 82 through 87 removed outlier: 4.078A pdb=" N METDR 83 " --> pdb=" O PHEDR 180 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ASNDR 173 " --> pdb=" O GLYDR 142 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N LEUDR 133 " --> pdb=" O PRODR 128 " (cutoff:3.500A) removed outlier: 7.233A pdb=" N VALDR 123 " --> pdb=" O VALDR 101 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VALDR 101 " --> pdb=" O VALDR 123 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'DS' and resid 95 through 98 removed outlier: 4.169A pdb=" N SERDS 103 " --> pdb=" O CYSDS 98 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'DS' and resid 171 through 175 removed outlier: 4.160A pdb=" N GLYDS 180 " --> pdb=" O CYSDS 175 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'DU' and resid 78 through 87 Processing sheet with id= 23, first strand: chain 'DU' and resid 132 through 135 Processing sheet with id= 24, first strand: chain 'CE' and resid 140 through 145 No H-bonds generated for sheet with id= 24 Processing sheet with id= 25, first strand: chain 'CE' and resid 214 through 218 Processing sheet with id= 26, first strand: chain 'CE' and resid 163 through 171 Processing sheet with id= 27, first strand: chain 'CF' and resid 38 through 43 removed outlier: 3.709A pdb=" N SERCF 38 " --> pdb=" O GLNCF 68 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N TYRCF 64 " --> pdb=" O GLUCF 42 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'CF' and resid 50 through 53 removed outlier: 3.679A pdb=" N ASPCF 53 " --> pdb=" O THRCF 57 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N THRCF 57 " --> pdb=" O ASPCF 53 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'CH' and resid 168 through 174 removed outlier: 6.061A pdb=" N ARGCH 168 " --> pdb=" O LEUCH 207 " (cutoff:3.500A) removed outlier: 5.598A pdb=" N ARGCH 201 " --> pdb=" O SERCH 174 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'CH' and resid 218 through 222 removed outlier: 7.257A pdb=" N LEUCH 278 " --> pdb=" O CYSCH 222 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N METCH 279 " --> pdb=" O ILECH 254 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'CK' and resid 202 through 210 removed outlier: 3.940A pdb=" N ASNCK 203 " --> pdb=" O ARGCK 200 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'CK' and resid 278 through 283 removed outlier: 4.766A pdb=" N GLYCK 283 " --> pdb=" O ILECK 310 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'CL' and resid 67 through 71 removed outlier: 6.710A pdb=" N ILECL 120 " --> pdb=" O ARGCL 137 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'CL' and resid 74 through 79 Processing sheet with id= 35, first strand: chain 'CP' and resid 29 through 33 removed outlier: 3.784A pdb=" N LYSCP 66 " --> pdb=" O THRCP 93 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LEUCP 91 " --> pdb=" O CYSCP 68 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'CQ' and resid 73 through 76 removed outlier: 4.657A pdb=" N METCQ 114 " --> pdb=" O TRPCQ 76 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'CQ' and resid 92 through 96 removed outlier: 7.247A pdb=" N SERCQ 92 " --> pdb=" O GLNCQ 149 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N HISCQ 146 " --> pdb=" O PHECQ 162 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'CR' and resid 46 through 49 removed outlier: 5.423A pdb=" N GLYCR 54 " --> pdb=" O ARGCR 49 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'CZ' and resid 210 through 214 removed outlier: 4.412A pdb=" N LYSCZ 245 " --> pdb=" O PHECZ 214 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VALCZ 240 " --> pdb=" O PHECZ 291 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'Ca' and resid 441 through 446 removed outlier: 5.866A pdb=" N ARGCa 470 " --> pdb=" O GLUCa 446 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N THRCa 479 " --> pdb=" O GLNCa 475 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'Cb' and resid 216 through 223 removed outlier: 6.742A pdb=" N LYSCb 216 " --> pdb=" O ALACb 279 " (cutoff:3.500A) removed outlier: 6.142A pdb=" N ALACb 279 " --> pdb=" O LYSCb 216 " (cutoff:3.500A) removed outlier: 5.637A pdb=" N VALCb 273 " --> pdb=" O SERCb 222 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'Cd' and resid 17 through 20 removed outlier: 3.817A pdb=" N LEUCd 18 " --> pdb=" O THRCd 29 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N LYSCd 27 " --> pdb=" O SERCd 20 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'Cj' and resid 114 through 117 removed outlier: 4.970A pdb=" N GLNCj 114 " --> pdb=" O LEUCj 132 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'Cj' and resid 134 through 137 removed outlier: 5.183A pdb=" N ALACj 146 " --> pdb=" O VALCj 163 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'Cq' and resid 198 through 202 removed outlier: 5.168A pdb=" N GLYCq 186 " --> pdb=" O VALCq 221 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'Cr' and resid 163 through 169 removed outlier: 3.955A pdb=" N TRPCr 148 " --> pdb=" O METCr 168 " (cutoff:3.500A) removed outlier: 4.946A pdb=" N GLYCr 147 " --> pdb=" O VALCr 187 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VALCr 187 " --> pdb=" O GLYCr 147 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'Cv' and resid 109 through 112 Processing sheet with id= 48, first strand: chain 'Cv' and resid 247 through 253 removed outlier: 4.829A pdb=" N THRCv 247 " --> pdb=" O ASNCv 262 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N SERCv 256 " --> pdb=" O GLYCv 253 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N ALACv 298 " --> pdb=" O LEUCv 409 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N TYRCv 427 " --> pdb=" O LEUCv 406 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Cv' and resid 638 through 641 Processing sheet with id= 50, first strand: chain 'Cv' and resid 692 through 698 removed outlier: 4.907A pdb=" N LYSCv 692 " --> pdb=" O LEUCv 686 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N TYRCv 783 " --> pdb=" O TYRCv 745 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ASNCv 739 " --> pdb=" O CYSCv 789 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N LEUCv 742 " --> pdb=" O ILECv 754 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ASPCv 750 " --> pdb=" O LEUCv 746 " (cutoff:3.500A) 3452 hydrogen bonds defined for protein. 10263 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 119 hydrogen bonds 194 hydrogen bond angles 0 basepair planarities 55 basepair parallelities 166 stacking parallelities Total time for adding SS restraints: 43.69 Time building geometry restraints manager: 34.85 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.32: 15448 1.32 - 1.45: 34479 1.45 - 1.59: 52648 1.59 - 1.72: 941 1.72 - 1.86: 744 Bond restraints: 104260 Sorted by residual: bond pdb=" CG HISDA 323 " pdb=" CD2 HISDA 323 " ideal model delta sigma weight residual 1.354 1.467 -0.113 1.10e-02 8.26e+03 1.06e+02 bond pdb=" N UNKUR 3 " pdb=" CA UNKUR 3 " ideal model delta sigma weight residual 1.458 1.576 -0.118 1.90e-02 2.77e+03 3.86e+01 bond pdb=" C ILEDA 529 " pdb=" O ILEDA 529 " ideal model delta sigma weight residual 1.236 1.300 -0.064 1.09e-02 8.42e+03 3.45e+01 bond pdb=" CD2 HISDA 323 " pdb=" NE2 HISDA 323 " ideal model delta sigma weight residual 1.374 1.312 0.062 1.10e-02 8.26e+03 3.20e+01 bond pdb=" CA UNKUT 40 " pdb=" C UNKUT 40 " ideal model delta sigma weight residual 1.525 1.639 -0.114 2.10e-02 2.27e+03 2.93e+01 ... (remaining 104255 not shown) Histogram of bond angle deviations from ideal: 97.67 - 105.38: 4488 105.38 - 113.09: 54538 113.09 - 120.80: 49574 120.80 - 128.51: 33186 128.51 - 136.22: 1486 Bond angle restraints: 143272 Sorted by residual: angle pdb=" N GLYCK 283 " pdb=" CA GLYCK 283 " pdb=" C GLYCK 283 " ideal model delta sigma weight residual 114.37 132.53 -18.16 1.26e+00 6.30e-01 2.08e+02 angle pdb=" C VALDD 255 " pdb=" N PRODD 256 " pdb=" CA PRODD 256 " ideal model delta sigma weight residual 119.84 135.36 -15.52 1.25e+00 6.40e-01 1.54e+02 angle pdb=" N PROCa 32 " pdb=" CA PROCa 32 " pdb=" CB PROCa 32 " ideal model delta sigma weight residual 103.08 110.98 -7.90 9.70e-01 1.06e+00 6.63e+01 angle pdb=" C LEUDO 125 " pdb=" N PRODO 126 " pdb=" CA PRODO 126 " ideal model delta sigma weight residual 120.23 110.57 9.66 1.23e+00 6.61e-01 6.17e+01 angle pdb=" C THRDA 311 " pdb=" N PRODA 312 " pdb=" CA PRODA 312 " ideal model delta sigma weight residual 119.56 127.48 -7.92 1.01e+00 9.80e-01 6.14e+01 ... (remaining 143267 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.65: 60140 35.65 - 71.29: 2737 71.29 - 106.94: 131 106.94 - 142.59: 14 142.59 - 178.23: 14 Dihedral angle restraints: 63036 sinusoidal: 30502 harmonic: 32534 Sorted by residual: dihedral pdb=" CA VALDD 255 " pdb=" C VALDD 255 " pdb=" N PRODD 256 " pdb=" CA PRODD 256 " ideal model delta harmonic sigma weight residual -180.00 -101.74 -78.26 0 5.00e+00 4.00e-02 2.45e+02 dihedral pdb=" O4' UCA 317 " pdb=" C1' UCA 317 " pdb=" N1 UCA 317 " pdb=" C2 UCA 317 " ideal model delta sinusoidal sigma weight residual -160.00 16.02 -176.02 1 1.50e+01 4.44e-03 8.52e+01 dihedral pdb=" O4' UCA 170 " pdb=" C1' UCA 170 " pdb=" N1 UCA 170 " pdb=" C2 UCA 170 " ideal model delta sinusoidal sigma weight residual 200.00 38.76 161.24 1 1.50e+01 4.44e-03 8.31e+01 ... (remaining 63033 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.064: 12428 0.064 - 0.128: 2589 0.128 - 0.192: 345 0.192 - 0.256: 55 0.256 - 0.321: 8 Chirality restraints: 15425 Sorted by residual: chirality pdb=" CA UNKUT 24 " pdb=" N UNKUT 24 " pdb=" C UNKUT 24 " pdb=" CB UNKUT 24 " both_signs ideal model delta sigma weight residual False 2.52 2.84 -0.32 2.00e-01 2.50e+01 2.57e+00 chirality pdb=" CA TYRDA 110 " pdb=" N TYRDA 110 " pdb=" C TYRDA 110 " pdb=" CB TYRDA 110 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.09e+00 chirality pdb=" CA HISDM 208 " pdb=" N HISDM 208 " pdb=" C HISDM 208 " pdb=" CB HISDM 208 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 2.00e+00 ... (remaining 15422 not shown) Planarity restraints: 16923 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VALDD 255 " 0.060 5.00e-02 4.00e+02 8.88e-02 1.26e+01 pdb=" N PRODD 256 " -0.153 5.00e-02 4.00e+02 pdb=" CA PRODD 256 " 0.055 5.00e-02 4.00e+02 pdb=" CD PRODD 256 " 0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LEUCO 315 " -0.015 2.00e-02 2.50e+03 3.14e-02 9.85e+00 pdb=" C LEUCO 315 " 0.054 2.00e-02 2.50e+03 pdb=" O LEUCO 315 " -0.021 2.00e-02 2.50e+03 pdb=" N ALACO 316 " -0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLYCL 123 " 0.015 2.00e-02 2.50e+03 3.11e-02 9.64e+00 pdb=" C GLYCL 123 " -0.054 2.00e-02 2.50e+03 pdb=" O GLYCL 123 " 0.021 2.00e-02 2.50e+03 pdb=" N GLYCL 124 " 0.018 2.00e-02 2.50e+03 ... (remaining 16920 not shown) Histogram of nonbonded interaction distances: 1.65 - 2.30: 155 2.30 - 2.95: 46766 2.95 - 3.60: 147025 3.60 - 4.25: 251804 4.25 - 4.90: 408424 Nonbonded interactions: 854174 Sorted by model distance: nonbonded pdb=" NH1 ARGDD 339 " pdb=" O2 UCA 85 " model vdw 1.653 2.520 nonbonded pdb=" NH2 ARGDR 261 " pdb=" OP2 UCA 81 " model vdw 1.764 2.520 nonbonded pdb=" CD PRODR 128 " pdb=" O LEUDR 133 " model vdw 1.768 3.440 nonbonded pdb=" O ASPCE 345 " pdb=" O TYRCE 348 " model vdw 1.823 3.040 nonbonded pdb=" NH2 ARGCE 231 " pdb=" O4 UCA 16 " model vdw 1.829 2.520 ... (remaining 854169 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=1.00 max=1.00 mean=1.00 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: 2.160 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 10.780 Check model and map are aligned: 1.180 Set scattering table: 0.670 Process input model: 277.060 Find NCS groups from input model: 3.200 Set up NCS constraints: 0.350 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.490 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 297.980 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8576 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 : 0.008 0.121 104260 Z= 0.527 Angle : 1.229 18.164 143272 Z= 0.826 Chirality : 0.053 0.321 15425 Planarity : 0.005 0.089 16923 Dihedral : 17.879 178.233 42061 Min Nonbonded Distance : 1.653 Molprobity Statistics. All-atom Clashscore : 13.04 Ramachandran Plot: Outliers : 0.24 % Allowed : 3.74 % Favored : 96.02 % Rotamer: Outliers : 7.79 % Allowed : 10.19 % Favored : 82.02 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 1.45 % Cis-general : 0.00 % Twisted Proline : 0.80 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.97 (0.06), residues: 10893 helix: -2.50 (0.06), residues: 4536 sheet: -0.96 (0.17), residues: 651 loop : -1.55 (0.07), residues: 5706 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRPCa 545 HIS 0.014 0.002 HISDA 174 PHE 0.037 0.002 PHECn 152 TYR 0.025 0.002 TYRCO 274 ARG 0.012 0.001 ARGDD 339 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2704 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 741 poor density : 1963 time to evaluate : 8.444 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 85 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9136 (mt) REVERT: DA 201 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8815 (ttmt) REVERT: DA 255 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7683 (ptp-170) REVERT: DA 328 ARG cc_start: 0.8041 (ptm160) cc_final: 0.7627 (ptm160) REVERT: DA 329 GLU cc_start: 0.8309 (tt0) cc_final: 0.8108 (tt0) REVERT: DA 332 ASP cc_start: 0.8457 (p0) cc_final: 0.8228 (p0) REVERT: DA 461 GLU cc_start: 0.8705 (mp0) cc_final: 0.8463 (mp0) REVERT: DA 967 GLU cc_start: 0.7166 (mm-30) cc_final: 0.6906 (mm-30) REVERT: DA 990 VAL cc_start: 0.8985 (m) cc_final: 0.8756 (t) REVERT: DA 1605 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.8284 (ptm-80) REVERT: DA 1619 HIS cc_start: 0.7918 (t-90) cc_final: 0.7669 (t-90) REVERT: DA 1662 ARG cc_start: 0.7934 (OUTLIER) cc_final: 0.7267 (mtt90) REVERT: DD 27 MET cc_start: 0.8562 (OUTLIER) cc_final: 0.8058 (ptm) REVERT: DD 28 MET cc_start: 0.9002 (mmp) cc_final: 0.8729 (mmt) REVERT: DD 32 SER cc_start: 0.8537 (m) cc_final: 0.7983 (t) REVERT: DD 40 MET cc_start: 0.9241 (mtp) cc_final: 0.8859 (mtt) REVERT: DD 87 MET cc_start: 0.9200 (tpt) cc_final: 0.8839 (tpt) REVERT: DD 90 MET cc_start: 0.9255 (ttt) cc_final: 0.8969 (ttt) REVERT: DD 146 ARG cc_start: 0.8575 (OUTLIER) cc_final: 0.8045 (mpt-90) REVERT: DD 200 MET cc_start: 0.9146 (ttp) cc_final: 0.8806 (ttt) REVERT: DD 275 ASP cc_start: 0.8513 (OUTLIER) cc_final: 0.8251 (p0) REVERT: DD 377 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.7269 (pm20) REVERT: DD 435 ASP cc_start: 0.7330 (m-30) cc_final: 0.6954 (m-30) REVERT: DD 562 MET cc_start: 0.8702 (mtp) cc_final: 0.8308 (mtm) REVERT: DD 633 GLU cc_start: 0.7894 (tm-30) cc_final: 0.7472 (tp30) REVERT: DD 649 GLN cc_start: 0.8866 (mt0) cc_final: 0.8552 (mt0) REVERT: DD 739 GLU cc_start: 0.8277 (mp0) cc_final: 0.7905 (mp0) REVERT: DI 175 GLN cc_start: 0.8965 (OUTLIER) cc_final: 0.7793 (mp10) REVERT: DI 232 TYR cc_start: 0.8792 (OUTLIER) cc_final: 0.8360 (t80) REVERT: DI 233 ARG cc_start: 0.8844 (OUTLIER) cc_final: 0.5909 (tmt90) REVERT: DL 128 MET cc_start: 0.8687 (mmm) cc_final: 0.8358 (mmp) REVERT: DL 129 SER cc_start: 0.9248 (t) cc_final: 0.8989 (p) REVERT: DL 156 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7753 (mt-10) REVERT: DL 165 PHE cc_start: 0.9201 (OUTLIER) cc_final: 0.8346 (t80) REVERT: DL 183 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8930 (mt) REVERT: DL 204 MET cc_start: 0.8725 (OUTLIER) cc_final: 0.8402 (ptm) REVERT: DL 218 TYR cc_start: 0.8961 (t80) cc_final: 0.8760 (t80) REVERT: DM 49 MET cc_start: 0.9074 (ptp) cc_final: 0.8802 (ptp) REVERT: DM 56 TRP cc_start: 0.8372 (OUTLIER) cc_final: 0.7886 (t60) REVERT: DM 84 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8643 (tp) REVERT: DM 103 ARG cc_start: 0.8835 (tmt90) cc_final: 0.8498 (mmm-85) REVERT: DM 129 ARG cc_start: 0.8913 (OUTLIER) cc_final: 0.8711 (ttp-170) REVERT: DM 228 ASP cc_start: 0.8514 (t70) cc_final: 0.7915 (t0) REVERT: DN 17 MET cc_start: 0.8881 (OUTLIER) cc_final: 0.8669 (mtm) REVERT: DN 40 ASP cc_start: 0.8877 (t70) cc_final: 0.8666 (t70) REVERT: DN 152 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9147 (mt) REVERT: DN 154 MET cc_start: 0.8695 (mtp) cc_final: 0.8399 (mmm) REVERT: DN 183 ARG cc_start: 0.8550 (mtt180) cc_final: 0.8227 (mtp85) REVERT: DN 216 TYR cc_start: 0.8881 (t80) cc_final: 0.8517 (t80) REVERT: DN 262 ARG cc_start: 0.8474 (ttt-90) cc_final: 0.8074 (ttt180) REVERT: DO 158 GLN cc_start: 0.8981 (mt0) cc_final: 0.8766 (mt0) REVERT: DO 197 GLN cc_start: 0.8832 (tt0) cc_final: 0.8615 (tt0) REVERT: DO 206 GLN cc_start: 0.8310 (tp-100) cc_final: 0.8060 (tp-100) REVERT: DO 232 ASN cc_start: 0.8045 (t0) cc_final: 0.7785 (t0) REVERT: DO 239 LYS cc_start: 0.9213 (ptpt) cc_final: 0.8931 (ptpp) REVERT: DO 255 ARG cc_start: 0.8479 (OUTLIER) cc_final: 0.7700 (ppp80) REVERT: DP 20 MET cc_start: 0.9111 (mtp) cc_final: 0.8776 (mtt) REVERT: DP 21 MET cc_start: 0.9015 (OUTLIER) cc_final: 0.8649 (mtt) REVERT: DQ 14 ARG cc_start: 0.7108 (ttm110) cc_final: 0.6857 (mmm160) REVERT: DQ 39 ASP cc_start: 0.7714 (t0) cc_final: 0.7421 (t0) REVERT: DQ 233 TYR cc_start: 0.9112 (m-80) cc_final: 0.8830 (m-80) REVERT: DR 11 ARG cc_start: 0.7222 (mtt180) cc_final: 0.7009 (tpt170) REVERT: DR 17 THR cc_start: 0.8518 (p) cc_final: 0.8246 (p) REVERT: DR 68 HIS cc_start: 0.7635 (OUTLIER) cc_final: 0.5877 (m90) REVERT: DR 74 GLU cc_start: 0.7539 (tp30) cc_final: 0.7240 (tp30) REVERT: DR 78 ARG cc_start: 0.8660 (OUTLIER) cc_final: 0.7834 (ptt180) REVERT: DR 108 GLN cc_start: 0.9179 (OUTLIER) cc_final: 0.8926 (tt0) REVERT: DR 133 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8177 (tp) REVERT: DR 174 CYS cc_start: 0.8657 (OUTLIER) cc_final: 0.8421 (p) REVERT: DR 188 LYS cc_start: 0.8705 (OUTLIER) cc_final: 0.8468 (tttt) REVERT: DR 190 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8631 (pp) REVERT: DR 265 MET cc_start: 0.8814 (OUTLIER) cc_final: 0.8484 (tpp) REVERT: DS 43 MET cc_start: 0.9345 (mmp) cc_final: 0.9015 (mmp) REVERT: DS 56 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8835 (tp) REVERT: DS 85 ASP cc_start: 0.7726 (t0) cc_final: 0.7479 (t0) REVERT: DS 92 ARG cc_start: 0.9035 (OUTLIER) cc_final: 0.8803 (mtm180) REVERT: DS 204 ILE cc_start: 0.9276 (tp) cc_final: 0.8867 (tp) REVERT: DS 205 VAL cc_start: 0.9253 (OUTLIER) cc_final: 0.9036 (t) REVERT: DU 59 ASP cc_start: 0.7702 (p0) cc_final: 0.7327 (p0) REVERT: DU 73 ARG cc_start: 0.7976 (OUTLIER) cc_final: 0.7301 (pmt-80) REVERT: DU 75 GLN cc_start: 0.7654 (tt0) cc_final: 0.7366 (tt0) REVERT: DU 115 LYS cc_start: 0.8931 (mttt) cc_final: 0.8717 (ttmt) REVERT: DU 124 SER cc_start: 0.9340 (OUTLIER) cc_final: 0.9113 (t) REVERT: DU 136 ILE cc_start: 0.8738 (mt) cc_final: 0.8384 (tt) REVERT: DU 164 ASN cc_start: 0.8542 (p0) cc_final: 0.8307 (p0) REVERT: DU 165 ASP cc_start: 0.8397 (OUTLIER) cc_final: 0.8154 (p0) REVERT: DU 198 MET cc_start: 0.8325 (ttp) cc_final: 0.8077 (ttp) REVERT: DU 211 ARG cc_start: 0.9261 (OUTLIER) cc_final: 0.8241 (ptp-110) REVERT: DZ 16 GLU cc_start: 0.7628 (pp20) cc_final: 0.7423 (pp20) REVERT: DZ 17 LEU cc_start: 0.8922 (OUTLIER) cc_final: 0.8617 (tt) REVERT: DZ 27 MET cc_start: 0.8894 (ptt) cc_final: 0.8579 (ptt) REVERT: DZ 39 ASN cc_start: 0.8017 (t0) cc_final: 0.7657 (t0) REVERT: DZ 63 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.8931 (mp) REVERT: DZ 64 ASN cc_start: 0.9014 (t0) cc_final: 0.8692 (t0) REVERT: Da 20 ARG cc_start: 0.9069 (ptt-90) cc_final: 0.8473 (ptt-90) REVERT: Da 60 TYR cc_start: 0.8506 (t80) cc_final: 0.8297 (t80) REVERT: Da 63 MET cc_start: 0.8409 (mtp) cc_final: 0.8145 (mtm) REVERT: CE 13 ASN cc_start: 0.8682 (OUTLIER) cc_final: 0.8224 (m-40) REVERT: CE 27 ARG cc_start: 0.9177 (OUTLIER) cc_final: 0.8829 (mtm180) REVERT: CE 41 ARG cc_start: 0.8796 (OUTLIER) cc_final: 0.8532 (ptm160) REVERT: CE 46 MET cc_start: 0.8971 (mtt) cc_final: 0.8690 (mtt) REVERT: CE 102 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7753 (mt-10) REVERT: CE 105 GLN cc_start: 0.8413 (mt0) cc_final: 0.8204 (mt0) REVERT: CE 121 THR cc_start: 0.9080 (OUTLIER) cc_final: 0.8619 (p) REVERT: CE 141 GLN cc_start: 0.8512 (tt0) cc_final: 0.8246 (tt0) REVERT: CE 143 ASN cc_start: 0.8815 (m-40) cc_final: 0.8525 (m110) REVERT: CE 205 ASP cc_start: 0.8434 (t0) cc_final: 0.7987 (t0) REVERT: CE 243 CYS cc_start: 0.8889 (m) cc_final: 0.8425 (m) REVERT: CE 279 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8871 (tp) REVERT: CE 306 GLU cc_start: 0.8286 (pt0) cc_final: 0.8082 (pt0) REVERT: CE 313 MET cc_start: 0.9131 (OUTLIER) cc_final: 0.8870 (mmm) REVERT: CE 316 MET cc_start: 0.8651 (tpp) cc_final: 0.8343 (mmm) REVERT: CF 4 TYR cc_start: 0.8806 (m-80) cc_final: 0.8455 (m-10) REVERT: CF 32 ASN cc_start: 0.8682 (m-40) cc_final: 0.8427 (m-40) REVERT: CF 39 ILE cc_start: 0.9184 (OUTLIER) cc_final: 0.8960 (tt) REVERT: CF 56 ASN cc_start: 0.8166 (m-40) cc_final: 0.7673 (m-40) REVERT: CF 61 TYR cc_start: 0.8962 (m-80) cc_final: 0.8500 (m-80) REVERT: CF 71 MET cc_start: 0.8752 (OUTLIER) cc_final: 0.8288 (mmm) REVERT: CF 76 MET cc_start: 0.8208 (ttm) cc_final: 0.7635 (ttm) REVERT: CF 80 ASP cc_start: 0.8629 (m-30) cc_final: 0.8269 (m-30) REVERT: CF 122 THR cc_start: 0.9226 (m) cc_final: 0.8892 (p) REVERT: CF 141 GLN cc_start: 0.8877 (OUTLIER) cc_final: 0.8327 (mt0) REVERT: CF 144 MET cc_start: 0.8526 (ptm) cc_final: 0.8117 (ptm) REVERT: CH 67 MET cc_start: 0.9334 (tpp) cc_final: 0.8761 (tpt) REVERT: CH 122 THR cc_start: 0.8874 (p) cc_final: 0.8635 (p) REVERT: CH 144 ARG cc_start: 0.8250 (ttt-90) cc_final: 0.7969 (ttt-90) REVERT: CH 145 GLU cc_start: 0.8767 (mp0) cc_final: 0.8563 (mp0) REVERT: CH 154 ASP cc_start: 0.8177 (p0) cc_final: 0.7857 (p0) REVERT: CH 167 LYS cc_start: 0.8995 (mmtm) cc_final: 0.8569 (mptt) REVERT: CH 177 GLU cc_start: 0.8277 (pt0) cc_final: 0.7858 (pt0) REVERT: CH 209 TYR cc_start: 0.8877 (m-80) cc_final: 0.8555 (m-80) REVERT: CH 242 ASN cc_start: 0.9148 (t0) cc_final: 0.8765 (t0) REVERT: CH 259 ASP cc_start: 0.7727 (t0) cc_final: 0.7349 (t0) REVERT: CH 279 MET cc_start: 0.9307 (OUTLIER) cc_final: 0.8024 (ppp) REVERT: CI 214 GLU cc_start: 0.8585 (tm-30) cc_final: 0.8140 (tm-30) REVERT: CI 215 TRP cc_start: 0.9125 (t60) cc_final: 0.8822 (t60) REVERT: CI 246 VAL cc_start: 0.9506 (t) cc_final: 0.9211 (t) REVERT: CK 107 GLN cc_start: 0.9146 (OUTLIER) cc_final: 0.8771 (tp-100) REVERT: CK 156 LYS cc_start: 0.8183 (OUTLIER) cc_final: 0.7694 (tppt) REVERT: CK 185 MET cc_start: 0.8655 (mmm) cc_final: 0.8360 (mmt) REVERT: CK 192 MET cc_start: 0.8484 (OUTLIER) cc_final: 0.7820 (mmt) REVERT: CK 205 TYR cc_start: 0.8552 (OUTLIER) cc_final: 0.7067 (p90) REVERT: CK 269 MET cc_start: 0.5513 (ttp) cc_final: 0.5164 (ttm) REVERT: CL 91 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9156 (pp) REVERT: CL 128 ASP cc_start: 0.8772 (m-30) cc_final: 0.8419 (m-30) REVERT: CO 82 ASN cc_start: 0.9045 (OUTLIER) cc_final: 0.8680 (m-40) REVERT: CO 84 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7954 (mm-30) REVERT: CO 112 LYS cc_start: 0.9210 (OUTLIER) cc_final: 0.8839 (ttmt) REVERT: CO 118 MET cc_start: 0.9251 (ttp) cc_final: 0.9030 (ttp) REVERT: CO 127 THR cc_start: 0.8828 (m) cc_final: 0.8623 (m) REVERT: CO 183 ASP cc_start: 0.8443 (p0) cc_final: 0.8089 (t0) REVERT: CO 193 MET cc_start: 0.9086 (mmt) cc_final: 0.8603 (mmt) REVERT: CO 208 MET cc_start: 0.8861 (mtp) cc_final: 0.8616 (mtm) REVERT: CO 285 ASP cc_start: 0.7751 (OUTLIER) cc_final: 0.7198 (p0) REVERT: CO 304 ASP cc_start: 0.8748 (OUTLIER) cc_final: 0.8439 (p0) REVERT: CO 412 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.8118 (ptp-110) REVERT: CP 97 ASP cc_start: 0.9113 (m-30) cc_final: 0.8832 (m-30) REVERT: CP 135 MET cc_start: 0.8964 (mtp) cc_final: 0.8690 (mtp) REVERT: CP 159 MET cc_start: 0.8752 (ttm) cc_final: 0.8493 (ttp) REVERT: CP 177 GLU cc_start: 0.7976 (pm20) cc_final: 0.7770 (mp0) REVERT: CQ 21 ARG cc_start: 0.8744 (OUTLIER) cc_final: 0.8366 (ptp-170) REVERT: CQ 49 ASN cc_start: 0.8771 (m-40) cc_final: 0.8402 (m110) REVERT: CQ 63 MET cc_start: 0.9102 (ttm) cc_final: 0.8900 (ttm) REVERT: CQ 73 ARG cc_start: 0.8945 (OUTLIER) cc_final: 0.8738 (mtm-85) REVERT: CQ 101 THR cc_start: 0.7774 (m) cc_final: 0.7476 (p) REVERT: CQ 108 VAL cc_start: 0.9085 (OUTLIER) cc_final: 0.8882 (t) REVERT: CR 15 GLN cc_start: 0.7411 (OUTLIER) cc_final: 0.7210 (mm-40) REVERT: CR 44 GLU cc_start: 0.8605 (OUTLIER) cc_final: 0.8221 (pt0) REVERT: CR 53 GLN cc_start: 0.9060 (mm-40) cc_final: 0.8677 (mp10) REVERT: CR 73 ASP cc_start: 0.8488 (m-30) cc_final: 0.8222 (m-30) REVERT: CR 190 TYR cc_start: 0.7970 (m-80) cc_final: 0.7769 (m-10) REVERT: CR 202 LYS cc_start: 0.9004 (OUTLIER) cc_final: 0.8602 (tttm) REVERT: CR 233 SER cc_start: 0.4704 (OUTLIER) cc_final: 0.4457 (p) REVERT: CR 298 ASN cc_start: 0.7059 (t0) cc_final: 0.6702 (t0) REVERT: CU 39 TYR cc_start: 0.8747 (t80) cc_final: 0.8511 (t80) REVERT: CU 44 MET cc_start: 0.9009 (OUTLIER) cc_final: 0.8739 (mtt) REVERT: CU 62 MET cc_start: 0.8945 (mmm) cc_final: 0.8569 (mmm) REVERT: CU 170 VAL cc_start: 0.9160 (OUTLIER) cc_final: 0.8871 (t) REVERT: CZ 229 LYS cc_start: 0.9145 (mmtt) cc_final: 0.8893 (tppt) REVERT: CZ 283 ASN cc_start: 0.7833 (t0) cc_final: 0.7365 (t0) REVERT: CZ 351 ARG cc_start: 0.8497 (mmt180) cc_final: 0.8261 (mmm-85) REVERT: Ca 39 ARG cc_start: 0.8655 (OUTLIER) cc_final: 0.8271 (mtt180) REVERT: Ca 51 MET cc_start: 0.8470 (tpt) cc_final: 0.8163 (tpp) REVERT: Ca 71 MET cc_start: 0.8996 (OUTLIER) cc_final: 0.8371 (mmp) REVERT: Ca 130 TYR cc_start: 0.8585 (m-80) cc_final: 0.8053 (m-80) REVERT: Ca 181 GLU cc_start: 0.8748 (OUTLIER) cc_final: 0.8431 (pt0) REVERT: Ca 188 GLU cc_start: 0.7963 (tp30) cc_final: 0.7621 (mm-30) REVERT: Ca 299 ARG cc_start: 0.8885 (OUTLIER) cc_final: 0.7972 (mtm-85) REVERT: Ca 316 GLU cc_start: 0.8058 (pt0) cc_final: 0.7729 (pt0) REVERT: Ca 350 GLU cc_start: 0.8943 (OUTLIER) cc_final: 0.8719 (mt-10) REVERT: Ca 357 SER cc_start: 0.9218 (t) cc_final: 0.8921 (p) REVERT: Ca 363 ARG cc_start: 0.8962 (mtt90) cc_final: 0.8702 (mtt-85) REVERT: Ca 380 ASP cc_start: 0.8815 (OUTLIER) cc_final: 0.8543 (p0) REVERT: Ca 399 ASN cc_start: 0.8461 (OUTLIER) cc_final: 0.8258 (p0) REVERT: Ca 439 GLU cc_start: 0.8378 (mm-30) cc_final: 0.8167 (mm-30) REVERT: Ca 569 ARG cc_start: 0.8580 (OUTLIER) cc_final: 0.8263 (tpt90) REVERT: Ca 594 TYR cc_start: 0.8511 (m-80) cc_final: 0.8221 (m-80) REVERT: Cb 32 GLU cc_start: 0.8529 (mm-30) cc_final: 0.8308 (mm-30) REVERT: Cb 62 ASN cc_start: 0.8829 (m-40) cc_final: 0.8590 (m-40) REVERT: Cb 64 ASN cc_start: 0.8409 (t0) cc_final: 0.7872 (p0) REVERT: Cb 195 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8554 (mt) REVERT: Cd 28 MET cc_start: 0.9171 (tpp) cc_final: 0.8783 (tpp) REVERT: Cd 74 ASP cc_start: 0.8898 (OUTLIER) cc_final: 0.8695 (p0) REVERT: Cd 113 GLN cc_start: 0.8833 (tm-30) cc_final: 0.8628 (tm-30) REVERT: Cd 219 HIS cc_start: 0.8575 (OUTLIER) cc_final: 0.8090 (p-80) REVERT: Cd 259 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7550 (mm-30) REVERT: Cd 281 MET cc_start: 0.8984 (mtp) cc_final: 0.8659 (mtm) REVERT: Cj 138 ASP cc_start: 0.8714 (OUTLIER) cc_final: 0.7775 (p0) REVERT: Cm 50 ARG cc_start: 0.9050 (OUTLIER) cc_final: 0.8713 (mtm110) REVERT: Cm 74 SER cc_start: 0.8520 (p) cc_final: 0.8287 (p) REVERT: Cm 79 PHE cc_start: 0.8867 (p90) cc_final: 0.8528 (p90) REVERT: Cm 80 THR cc_start: 0.8697 (OUTLIER) cc_final: 0.8460 (p) REVERT: Cm 114 THR cc_start: 0.7671 (m) cc_final: 0.7279 (m) REVERT: Cm 128 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.8220 (mtt180) REVERT: Cm 138 GLU cc_start: 0.8382 (tm-30) cc_final: 0.8123 (tm-30) REVERT: Cm 153 ASP cc_start: 0.9129 (OUTLIER) cc_final: 0.8893 (p0) REVERT: Cm 160 GLN cc_start: 0.8782 (OUTLIER) cc_final: 0.8414 (mt0) REVERT: Cm 165 ASP cc_start: 0.8567 (m-30) cc_final: 0.8188 (m-30) REVERT: Cn 165 LEU cc_start: 0.9445 (OUTLIER) cc_final: 0.9225 (mt) REVERT: Cn 201 VAL cc_start: 0.9490 (t) cc_final: 0.9260 (t) REVERT: Cn 245 LYS cc_start: 0.8313 (mttt) cc_final: 0.7970 (mtpt) REVERT: Cp 100 MET cc_start: 0.8405 (ptm) cc_final: 0.8203 (ptm) REVERT: Cp 103 ASP cc_start: 0.7938 (m-30) cc_final: 0.7575 (m-30) REVERT: Cp 107 THR cc_start: 0.9110 (OUTLIER) cc_final: 0.8694 (p) REVERT: Cp 125 GLU cc_start: 0.8018 (tp30) cc_final: 0.7807 (tp30) REVERT: Cp 128 LEU cc_start: 0.9265 (mt) cc_final: 0.9056 (mt) REVERT: Cp 159 GLN cc_start: 0.6856 (tp40) cc_final: 0.6502 (mm-40) REVERT: Cq 74 LYS cc_start: 0.8966 (tmtp) cc_final: 0.8763 (tttm) REVERT: Cq 75 ASP cc_start: 0.8698 (m-30) cc_final: 0.8248 (m-30) REVERT: Cq 87 ASP cc_start: 0.8713 (t70) cc_final: 0.8350 (t70) REVERT: Cq 152 GLU cc_start: 0.8288 (tp30) cc_final: 0.8081 (tp30) REVERT: Cq 252 GLU cc_start: 0.8742 (tt0) cc_final: 0.8363 (tt0) REVERT: Cr 11 ASN cc_start: 0.8566 (m-40) cc_final: 0.8273 (m-40) REVERT: Cr 25 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8023 (mt) REVERT: Cr 153 TYR cc_start: 0.8584 (t80) cc_final: 0.8337 (t80) REVERT: Cr 171 GLN cc_start: 0.8793 (OUTLIER) cc_final: 0.8585 (pp30) REVERT: Cv 27 LYS cc_start: 0.9019 (OUTLIER) cc_final: 0.8791 (tptm) REVERT: Cv 60 GLN cc_start: 0.9260 (OUTLIER) cc_final: 0.8720 (mt0) REVERT: Cv 77 TYR cc_start: 0.9236 (m-80) cc_final: 0.8990 (m-80) REVERT: Cv 92 LEU cc_start: 0.9262 (mt) cc_final: 0.9057 (mt) REVERT: Cv 98 ARG cc_start: 0.8657 (OUTLIER) cc_final: 0.7989 (ptt-90) REVERT: Cv 102 ASP cc_start: 0.8767 (m-30) cc_final: 0.8531 (m-30) REVERT: Cv 172 THR cc_start: 0.9259 (OUTLIER) cc_final: 0.9057 (p) REVERT: Cv 234 MET cc_start: 0.8492 (mtp) cc_final: 0.8064 (ttm) REVERT: Cv 273 LYS cc_start: 0.9059 (ttmt) cc_final: 0.8803 (ttpt) REVERT: Cv 281 GLU cc_start: 0.8860 (mm-30) cc_final: 0.8633 (mm-30) REVERT: Cv 333 ILE cc_start: 0.8856 (tt) cc_final: 0.8617 (mt) REVERT: Cv 427 TYR cc_start: 0.8711 (m-80) cc_final: 0.8379 (m-80) REVERT: Cv 494 THR cc_start: 0.9026 (p) cc_final: 0.8799 (p) REVERT: Cv 566 MET cc_start: 0.8598 (OUTLIER) cc_final: 0.8389 (mtt) REVERT: Cv 586 GLU cc_start: 0.8300 (tp30) cc_final: 0.7965 (tp30) REVERT: Cv 617 ASP cc_start: 0.8458 (OUTLIER) cc_final: 0.7711 (p0) REVERT: Cv 702 ILE cc_start: 0.8194 (mt) cc_final: 0.7928 (mt) REVERT: Cv 771 GLU cc_start: 0.8062 (tt0) cc_final: 0.7825 (tt0) REVERT: Cv 916 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.8490 (mtm180) REVERT: Cv 927 LEU cc_start: 0.8876 (OUTLIER) cc_final: 0.8673 (mt) REVERT: Cv 937 MET cc_start: 0.8411 (mpm) cc_final: 0.8199 (mmm) REVERT: Cv 1019 GLU cc_start: 0.7595 (tm-30) cc_final: 0.7336 (tm-30) REVERT: Cv 1030 ARG cc_start: 0.8580 (OUTLIER) cc_final: 0.8271 (mmt-90) REVERT: Cv 1069 GLN cc_start: 0.8833 (OUTLIER) cc_final: 0.8179 (tm-30) REVERT: Cv 1070 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.7002 (tt0) outliers start: 741 outliers final: 251 residues processed: 2531 average time/residue: 1.0152 time to fit residues: 4253.0487 Evaluate side-chains 1703 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1351 time to evaluate : 8.321 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 85 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 112 GLN Chi-restraints excluded: chain DA residue 174 HIS Chi-restraints excluded: chain DA residue 201 LYS Chi-restraints excluded: chain DA residue 230 PHE Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 255 ARG Chi-restraints excluded: chain DA residue 408 LEU Chi-restraints excluded: chain DA residue 509 LEU Chi-restraints excluded: chain DA residue 583 VAL Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 632 THR Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 680 VAL Chi-restraints excluded: chain DA residue 711 ILE Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 783 VAL Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 934 GLU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1097 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1152 HIS Chi-restraints excluded: chain DA residue 1381 LEU Chi-restraints excluded: chain DA residue 1433 ASP Chi-restraints excluded: chain DA residue 1488 GLN Chi-restraints excluded: chain DA residue 1544 ASN Chi-restraints excluded: chain DA residue 1605 ARG Chi-restraints excluded: chain DA residue 1662 ARG Chi-restraints excluded: chain DD residue 12 SER Chi-restraints excluded: chain DD residue 27 MET Chi-restraints excluded: chain DD residue 94 LYS Chi-restraints excluded: chain DD residue 108 THR Chi-restraints excluded: chain DD residue 129 ARG Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 275 ASP Chi-restraints excluded: chain DD residue 377 GLU Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 521 ASN Chi-restraints excluded: chain DD residue 546 VAL Chi-restraints excluded: chain DD residue 592 TRP Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 741 ARG Chi-restraints excluded: chain DD residue 761 ARG Chi-restraints excluded: chain DD residue 812 TYR Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 175 GLN Chi-restraints excluded: chain DI residue 178 PHE Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 258 VAL Chi-restraints excluded: chain DI residue 310 LEU Chi-restraints excluded: chain DI residue 345 LEU Chi-restraints excluded: chain DL residue 158 THR Chi-restraints excluded: chain DL residue 165 PHE Chi-restraints excluded: chain DL residue 183 LEU Chi-restraints excluded: chain DL residue 200 VAL Chi-restraints excluded: chain DL residue 204 MET Chi-restraints excluded: chain DM residue 1 MET Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 56 TRP Chi-restraints excluded: chain DM residue 76 ASN Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 128 ILE Chi-restraints excluded: chain DM residue 129 ARG Chi-restraints excluded: chain DM residue 131 ASN Chi-restraints excluded: chain DN residue 17 MET Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 109 ASN Chi-restraints excluded: chain DN residue 141 MET Chi-restraints excluded: chain DN residue 152 LEU Chi-restraints excluded: chain DN residue 223 GLN Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DN residue 267 GLU Chi-restraints excluded: chain DN residue 288 PHE Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 118 ASP Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 136 ASP Chi-restraints excluded: chain DO residue 192 MET Chi-restraints excluded: chain DO residue 234 LEU Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 34 VAL Chi-restraints excluded: chain DQ residue 120 MET Chi-restraints excluded: chain DR residue 23 VAL Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 44 VAL Chi-restraints excluded: chain DR residue 54 LEU Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 63 ILE Chi-restraints excluded: chain DR residue 68 HIS Chi-restraints excluded: chain DR residue 78 ARG Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 108 GLN Chi-restraints excluded: chain DR residue 133 LEU Chi-restraints excluded: chain DR residue 174 CYS Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DR residue 190 LEU Chi-restraints excluded: chain DR residue 201 CYS Chi-restraints excluded: chain DR residue 265 MET Chi-restraints excluded: chain DS residue 34 SER Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 92 ARG Chi-restraints excluded: chain DS residue 109 VAL Chi-restraints excluded: chain DS residue 115 TYR Chi-restraints excluded: chain DS residue 205 VAL Chi-restraints excluded: chain DU residue 46 THR Chi-restraints excluded: chain DU residue 73 ARG Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 103 ILE Chi-restraints excluded: chain DU residue 124 SER Chi-restraints excluded: chain DU residue 153 THR Chi-restraints excluded: chain DU residue 157 GLN Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 180 VAL Chi-restraints excluded: chain DU residue 211 ARG Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 20 ARG Chi-restraints excluded: chain DZ residue 62 ASP Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain Da residue 15 CYS Chi-restraints excluded: chain Da residue 25 ARG Chi-restraints excluded: chain CE residue 13 ASN Chi-restraints excluded: chain CE residue 27 ARG Chi-restraints excluded: chain CE residue 41 ARG Chi-restraints excluded: chain CE residue 48 ASN Chi-restraints excluded: chain CE residue 65 ARG Chi-restraints excluded: chain CE residue 83 MET Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 112 THR Chi-restraints excluded: chain CE residue 121 THR Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 232 ILE Chi-restraints excluded: chain CE residue 233 VAL Chi-restraints excluded: chain CE residue 279 LEU Chi-restraints excluded: chain CE residue 285 ILE Chi-restraints excluded: chain CE residue 313 MET Chi-restraints excluded: chain CE residue 364 ARG Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CE residue 396 LEU Chi-restraints excluded: chain CE residue 422 VAL Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 39 ILE Chi-restraints excluded: chain CF residue 71 MET Chi-restraints excluded: chain CF residue 93 LEU Chi-restraints excluded: chain CF residue 141 GLN Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 172 VAL Chi-restraints excluded: chain CH residue 279 MET Chi-restraints excluded: chain CI residue 218 ARG Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CK residue 98 LEU Chi-restraints excluded: chain CK residue 107 GLN Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 156 LYS Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 192 MET Chi-restraints excluded: chain CK residue 205 TYR Chi-restraints excluded: chain CK residue 311 THR Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 91 LEU Chi-restraints excluded: chain CL residue 121 ILE Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 82 ASN Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 112 LYS Chi-restraints excluded: chain CO residue 209 GLU Chi-restraints excluded: chain CO residue 220 SER Chi-restraints excluded: chain CO residue 237 ASN Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 247 ILE Chi-restraints excluded: chain CO residue 285 ASP Chi-restraints excluded: chain CO residue 304 ASP Chi-restraints excluded: chain CO residue 329 GLU Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 412 ARG Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 14 LYS Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 68 CYS Chi-restraints excluded: chain CP residue 90 MET Chi-restraints excluded: chain CP residue 129 THR Chi-restraints excluded: chain CP residue 152 ASN Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 31 THR Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 67 LEU Chi-restraints excluded: chain CQ residue 73 ARG Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CQ residue 108 VAL Chi-restraints excluded: chain CQ residue 136 ASP Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 169 VAL Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 15 GLN Chi-restraints excluded: chain CR residue 30 LEU Chi-restraints excluded: chain CR residue 44 GLU Chi-restraints excluded: chain CR residue 80 LEU Chi-restraints excluded: chain CR residue 92 ILE Chi-restraints excluded: chain CR residue 198 THR Chi-restraints excluded: chain CR residue 202 LYS Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 233 SER Chi-restraints excluded: chain CR residue 235 SER Chi-restraints excluded: chain CR residue 239 SER Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CR residue 305 THR Chi-restraints excluded: chain CR residue 315 LEU Chi-restraints excluded: chain CU residue 32 HIS Chi-restraints excluded: chain CU residue 44 MET Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 170 VAL Chi-restraints excluded: chain CZ residue 240 VAL Chi-restraints excluded: chain CZ residue 260 MET Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 14 ASN Chi-restraints excluded: chain Ca residue 39 ARG Chi-restraints excluded: chain Ca residue 71 MET Chi-restraints excluded: chain Ca residue 168 TYR Chi-restraints excluded: chain Ca residue 181 GLU Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 240 SER Chi-restraints excluded: chain Ca residue 297 LEU Chi-restraints excluded: chain Ca residue 299 ARG Chi-restraints excluded: chain Ca residue 350 GLU Chi-restraints excluded: chain Ca residue 376 VAL Chi-restraints excluded: chain Ca residue 380 ASP Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 399 ASN Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 541 ARG Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 569 ARG Chi-restraints excluded: chain Cb residue 40 LEU Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 71 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 171 THR Chi-restraints excluded: chain Cb residue 195 LEU Chi-restraints excluded: chain Cb residue 288 GLU Chi-restraints excluded: chain Cd residue 44 GLU Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 259 GLU Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 66 LEU Chi-restraints excluded: chain Cj residue 77 LEU Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 138 ASP Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cm residue 50 ARG Chi-restraints excluded: chain Cm residue 61 ARG Chi-restraints excluded: chain Cm residue 80 THR Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 98 SER Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 128 ARG Chi-restraints excluded: chain Cm residue 153 ASP Chi-restraints excluded: chain Cm residue 160 GLN Chi-restraints excluded: chain Cm residue 162 ARG Chi-restraints excluded: chain Cm residue 202 THR Chi-restraints excluded: chain Cn residue 165 LEU Chi-restraints excluded: chain Cn residue 172 LYS Chi-restraints excluded: chain Cn residue 195 PHE Chi-restraints excluded: chain Cn residue 214 ARG Chi-restraints excluded: chain Cp residue 30 LEU Chi-restraints excluded: chain Cp residue 87 CYS Chi-restraints excluded: chain Cp residue 105 ILE Chi-restraints excluded: chain Cp residue 107 THR Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cq residue 19 VAL Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 78 ASP Chi-restraints excluded: chain Cq residue 79 MET Chi-restraints excluded: chain Cq residue 96 THR Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cr residue 18 LEU Chi-restraints excluded: chain Cr residue 25 LEU Chi-restraints excluded: chain Cr residue 36 VAL Chi-restraints excluded: chain Cr residue 37 CYS Chi-restraints excluded: chain Cr residue 96 GLU Chi-restraints excluded: chain Cr residue 122 VAL Chi-restraints excluded: chain Cr residue 171 GLN Chi-restraints excluded: chain Cr residue 265 LEU Chi-restraints excluded: chain Cv residue 27 LYS Chi-restraints excluded: chain Cv residue 28 THR Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 60 GLN Chi-restraints excluded: chain Cv residue 98 ARG Chi-restraints excluded: chain Cv residue 151 SER Chi-restraints excluded: chain Cv residue 172 THR Chi-restraints excluded: chain Cv residue 195 LEU Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 235 MET Chi-restraints excluded: chain Cv residue 266 CYS Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 283 ASP Chi-restraints excluded: chain Cv residue 284 LYS Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 367 ASP Chi-restraints excluded: chain Cv residue 399 VAL Chi-restraints excluded: chain Cv residue 437 ILE Chi-restraints excluded: chain Cv residue 531 MET Chi-restraints excluded: chain Cv residue 566 MET Chi-restraints excluded: chain Cv residue 612 THR Chi-restraints excluded: chain Cv residue 617 ASP Chi-restraints excluded: chain Cv residue 618 ILE Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 916 ARG Chi-restraints excluded: chain Cv residue 927 LEU Chi-restraints excluded: chain Cv residue 969 ASP Chi-restraints excluded: chain Cv residue 987 SER Chi-restraints excluded: chain Cv residue 1018 THR Chi-restraints excluded: chain Cv residue 1030 ARG Chi-restraints excluded: chain Cv residue 1069 GLN Chi-restraints excluded: chain Cv residue 1070 GLU Chi-restraints excluded: chain Cv residue 1136 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 966 optimal weight: 4.9990 chunk 867 optimal weight: 8.9990 chunk 481 optimal weight: 0.7980 chunk 296 optimal weight: 4.9990 chunk 585 optimal weight: 3.9990 chunk 463 optimal weight: 3.9990 chunk 897 optimal weight: 3.9990 chunk 347 optimal weight: 0.8980 chunk 545 optimal weight: 5.9990 chunk 667 optimal weight: 6.9990 chunk 1039 optimal weight: 8.9990 overall best weight: 2.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 49 HIS DA 59 HIS DA 91 ASN DA 123 HIS DA 196 GLN ** DA 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DA 287 HIS ** DA 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 382 ASN DA 414 HIS DA 582 GLN ** DA 623 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DA 644 HIS DA 746 GLN DA 768 GLN ** DA 882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 907 GLN DA 910 HIS DA 979 GLN DA 980 HIS DA 984 GLN DA1048 ASN DA1081 GLN DA1117 ASN DA1175 HIS DA1399 ASN ** DA1488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA1562 GLN ** DA1615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 76 ASN DD 156 GLN DD 174 HIS DD 176 HIS DD 312 GLN DD 348 HIS DD 353 HIS ** DD 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 387 GLN DD 408 HIS DD 499 ASN ** DD 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 521 ASN DD 542 HIS DD 669 HIS DD 679 ASN ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DI 30 GLN DI 61 ASN DI 85 ASN DI 296 ASN DI 317 HIS DI 320 GLN DI 370 GLN DM 27 GLN DM 43 GLN DM 76 ASN DM 159 HIS DM 252 ASN DN 28 HIS DN 79 ASN ** DN 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DN 223 GLN ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DN 246 GLN DO 143 HIS DO 181 HIS DP 67 GLN DP 98 HIS DP 116 HIS ** DP 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DP 204 ASN DQ 22 HIS DQ 73 HIS DQ 95 HIS DQ 219 GLN DQ 235 HIS ** DR 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DR 108 GLN DR 145 HIS DR 191 GLN ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DS 201 HIS DU 63 HIS Da 30 HIS Da 58 GLN ** CE 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CE 108 HIS CE 132 HIS CE 235 ASN CE 260 ASN CE 317 HIS ** CE 417 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 72 GLN CH 80 HIS CH 186 HIS CH 211 GLN CH 247 HIS CI 165 ASN ** CI 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CK 107 GLN ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CK 244 HIS CL 87 ASN CO 82 ASN CO 129 GLN CO 197 GLN CO 214 HIS CO 426 HIS CP 70 HIS CP 84 GLN CP 87 HIS ** CQ 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CR 15 GLN ** CR 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CR 65 GLN CU 16 HIS CU 72 HIS ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ca 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ca 76 GLN Ca 177 GLN Ca 423 GLN Ca 441 ASN Ca 585 GLN ** Cb 64 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cb 67 GLN ** Cb 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cd 48 ASN Cd 72 ASN Cd 87 GLN Cj 34 HIS ** Cj 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cj 153 HIS Cm 28 GLN ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 73 HIS Cm 97 GLN ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 168 HIS Cm 184 HIS ** Cn 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cn 225 GLN Cp 113 GLN Cp 116 ASN Cp 154 GLN Cq 61 ASN Cq 93 ASN Cq 104 HIS ** Cq 129 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cq 155 GLN Cq 196 HIS Cr 287 HIS Cv 147 HIS ** Cv 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 198 HIS Cv 321 HIS Cv 523 HIS ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN Cv 762 GLN Cv 830 ASN Cv 878 ASN Cv 944 HIS Cv 948 HIS Cv 960 GLN Cv 988 ASN ** Cv1003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cv1066 GLN Cv1127 HIS Cv1129 ASN Total number of N/Q/H flips: 138 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8544 moved from start: 0.2005 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 104260 Z= 0.351 Angle : 0.695 13.864 143272 Z= 0.367 Chirality : 0.045 0.296 15425 Planarity : 0.005 0.111 16923 Dihedral : 17.443 178.265 20478 Min Nonbonded Distance : 1.879 Molprobity Statistics. All-atom Clashscore : 11.40 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.23 % Favored : 96.62 % Rotamer: Outliers : 5.57 % Allowed : 13.85 % Favored : 80.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.32 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.23 (0.07), residues: 10893 helix: -0.40 (0.07), residues: 4597 sheet: -0.81 (0.18), residues: 717 loop : -1.11 (0.08), residues: 5579 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRPCO 305 HIS 0.010 0.001 HISCv 881 PHE 0.025 0.002 PHECn 152 TYR 0.027 0.002 TYRDL 214 ARG 0.008 0.001 ARGCO 366 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1956 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 530 poor density : 1426 time to evaluate : 8.380 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 TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 114 GLU cc_start: 0.8635 (mp0) cc_final: 0.8345 (mp0) REVERT: DA 329 GLU cc_start: 0.8151 (tt0) cc_final: 0.7908 (tt0) REVERT: DA 461 GLU cc_start: 0.8568 (mp0) cc_final: 0.8290 (mp0) REVERT: DA 547 ARG cc_start: 0.7975 (OUTLIER) cc_final: 0.7663 (mpt180) REVERT: DA 962 SER cc_start: 0.8641 (m) cc_final: 0.8204 (p) REVERT: DA 1456 GLN cc_start: 0.7025 (OUTLIER) cc_final: 0.6661 (mm110) REVERT: DA 1619 HIS cc_start: 0.7754 (t-90) cc_final: 0.7537 (t-90) REVERT: DD 28 MET cc_start: 0.9018 (mmp) cc_final: 0.8787 (mmp) REVERT: DD 32 SER cc_start: 0.8569 (m) cc_final: 0.8064 (t) REVERT: DD 40 MET cc_start: 0.9000 (mtp) cc_final: 0.8753 (mtt) REVERT: DD 42 MET cc_start: 0.8695 (mmm) cc_final: 0.8225 (mmm) REVERT: DD 90 MET cc_start: 0.9215 (ttt) cc_final: 0.8978 (ttt) REVERT: DD 92 MET cc_start: 0.9125 (mtp) cc_final: 0.8815 (mtm) REVERT: DD 104 ARG cc_start: 0.9090 (mtm180) cc_final: 0.8781 (mtm180) REVERT: DD 112 LYS cc_start: 0.9090 (mttt) cc_final: 0.8812 (mtpt) REVERT: DD 146 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.7871 (mpt-90) REVERT: DD 562 MET cc_start: 0.8686 (mtp) cc_final: 0.8194 (mtm) REVERT: DD 633 GLU cc_start: 0.7831 (tm-30) cc_final: 0.7310 (tp30) REVERT: DD 649 GLN cc_start: 0.8842 (mt0) cc_final: 0.8320 (mt0) REVERT: DD 739 GLU cc_start: 0.8314 (mp0) cc_final: 0.7818 (mp0) REVERT: DD 741 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.8252 (mtm-85) REVERT: DI 88 GLN cc_start: 0.8672 (tm-30) cc_final: 0.8155 (tt0) REVERT: DI 175 GLN cc_start: 0.8925 (OUTLIER) cc_final: 0.7474 (mp10) REVERT: DI 233 ARG cc_start: 0.8792 (OUTLIER) cc_final: 0.5705 (tmt90) REVERT: DI 397 LYS cc_start: 0.7700 (OUTLIER) cc_final: 0.7168 (mmtm) REVERT: DL 136 MET cc_start: 0.9099 (tpp) cc_final: 0.8789 (mmm) REVERT: DL 156 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7697 (mt-10) REVERT: DL 165 PHE cc_start: 0.9116 (OUTLIER) cc_final: 0.8179 (t80) REVERT: DL 218 TYR cc_start: 0.8920 (t80) cc_final: 0.8653 (t80) REVERT: DM 40 TYR cc_start: 0.9178 (t80) cc_final: 0.8965 (t80) REVERT: DM 84 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8470 (tp) REVERT: DM 103 ARG cc_start: 0.8812 (tmt90) cc_final: 0.8545 (mmm-85) REVERT: DM 253 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.8915 (tttm) REVERT: DN 74 HIS cc_start: 0.7371 (t70) cc_final: 0.7092 (t70) REVERT: DN 109 ASN cc_start: 0.8438 (OUTLIER) cc_final: 0.8172 (p0) REVERT: DN 152 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.9135 (mt) REVERT: DN 154 MET cc_start: 0.8670 (mtp) cc_final: 0.8424 (mmm) REVERT: DN 166 LEU cc_start: 0.9373 (OUTLIER) cc_final: 0.9156 (mt) REVERT: DN 262 ARG cc_start: 0.8449 (ttt-90) cc_final: 0.8233 (ttp80) REVERT: DO 232 ASN cc_start: 0.8197 (t0) cc_final: 0.7914 (t0) REVERT: DO 239 LYS cc_start: 0.9167 (ptpt) cc_final: 0.8927 (ptpp) REVERT: DO 251 ASN cc_start: 0.7432 (p0) cc_final: 0.7192 (p0) REVERT: DO 255 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.7386 (ppp80) REVERT: DP 20 MET cc_start: 0.9245 (mtp) cc_final: 0.8992 (mtt) REVERT: DP 119 LEU cc_start: 0.8737 (OUTLIER) cc_final: 0.8492 (tp) REVERT: DP 207 TYR cc_start: 0.8233 (m-80) cc_final: 0.7754 (m-80) REVERT: DQ 39 ASP cc_start: 0.7246 (t0) cc_final: 0.7005 (t0) REVERT: DQ 47 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.7953 (mt-10) REVERT: DQ 233 TYR cc_start: 0.9164 (m-80) cc_final: 0.8727 (m-80) REVERT: DQ 251 MET cc_start: 0.7514 (mtt) cc_final: 0.7301 (mtt) REVERT: DR 68 HIS cc_start: 0.7761 (OUTLIER) cc_final: 0.6114 (m90) REVERT: DR 101 VAL cc_start: 0.8904 (OUTLIER) cc_final: 0.8438 (t) REVERT: DR 107 LEU cc_start: 0.9439 (OUTLIER) cc_final: 0.9137 (mm) REVERT: DR 188 LYS cc_start: 0.8599 (OUTLIER) cc_final: 0.8347 (tttt) REVERT: DS 43 MET cc_start: 0.9288 (mmp) cc_final: 0.8976 (mmp) REVERT: DS 85 ASP cc_start: 0.7650 (t0) cc_final: 0.7407 (t0) REVERT: DS 204 ILE cc_start: 0.9337 (tp) cc_final: 0.8964 (tp) REVERT: DU 75 GLN cc_start: 0.7447 (tt0) cc_final: 0.7068 (tt0) REVERT: DU 108 ASP cc_start: 0.8054 (p0) cc_final: 0.7716 (p0) REVERT: DU 165 ASP cc_start: 0.8206 (OUTLIER) cc_final: 0.7989 (p0) REVERT: DU 176 ARG cc_start: 0.7174 (OUTLIER) cc_final: 0.6627 (ptt-90) REVERT: DU 198 MET cc_start: 0.8090 (ttp) cc_final: 0.7877 (ttp) REVERT: DZ 16 GLU cc_start: 0.7420 (pp20) cc_final: 0.7091 (pp20) REVERT: DZ 17 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8567 (tt) REVERT: DZ 20 ARG cc_start: 0.8778 (OUTLIER) cc_final: 0.8388 (ptt90) REVERT: DZ 27 MET cc_start: 0.8874 (ptt) cc_final: 0.8597 (ptt) REVERT: DZ 39 ASN cc_start: 0.8018 (t0) cc_final: 0.7517 (t0) REVERT: DZ 58 ASP cc_start: 0.8061 (t0) cc_final: 0.7810 (t0) REVERT: Da 15 CYS cc_start: 0.8640 (OUTLIER) cc_final: 0.8430 (m) REVERT: Da 20 ARG cc_start: 0.9085 (ptt-90) cc_final: 0.8546 (ptt-90) REVERT: Da 25 ARG cc_start: 0.9011 (OUTLIER) cc_final: 0.8794 (tmt170) REVERT: CE 16 TYR cc_start: 0.9248 (OUTLIER) cc_final: 0.8229 (t80) REVERT: CE 27 ARG cc_start: 0.9092 (OUTLIER) cc_final: 0.8854 (mtm180) REVERT: CE 40 ARG cc_start: 0.8282 (mmt180) cc_final: 0.7967 (mtt180) REVERT: CE 41 ARG cc_start: 0.8889 (OUTLIER) cc_final: 0.8620 (ptm160) REVERT: CE 46 MET cc_start: 0.8875 (mtt) cc_final: 0.8586 (mtt) REVERT: CE 105 GLN cc_start: 0.8383 (mt0) cc_final: 0.8092 (mt0) REVERT: CE 121 THR cc_start: 0.8940 (OUTLIER) cc_final: 0.8554 (p) REVERT: CE 133 ARG cc_start: 0.7827 (ttm170) cc_final: 0.7584 (ttm170) REVERT: CE 141 GLN cc_start: 0.8383 (tt0) cc_final: 0.8107 (tt0) REVERT: CE 143 ASN cc_start: 0.8778 (m-40) cc_final: 0.8316 (m-40) REVERT: CE 147 TYR cc_start: 0.8871 (m-80) cc_final: 0.8663 (m-10) REVERT: CE 243 CYS cc_start: 0.8977 (m) cc_final: 0.8582 (m) REVERT: CE 279 LEU cc_start: 0.9271 (OUTLIER) cc_final: 0.8944 (tp) REVERT: CE 306 GLU cc_start: 0.8109 (pt0) cc_final: 0.7831 (pt0) REVERT: CE 316 MET cc_start: 0.8462 (tpp) cc_final: 0.8068 (mmm) REVERT: CE 378 GLU cc_start: 0.7725 (pt0) cc_final: 0.7466 (pp20) REVERT: CF 32 ASN cc_start: 0.8693 (m-40) cc_final: 0.8453 (m-40) REVERT: CF 39 ILE cc_start: 0.9321 (OUTLIER) cc_final: 0.9067 (tt) REVERT: CF 56 ASN cc_start: 0.8162 (m-40) cc_final: 0.7626 (m-40) REVERT: CF 71 MET cc_start: 0.8568 (mmm) cc_final: 0.8125 (mmm) REVERT: CF 122 THR cc_start: 0.9163 (m) cc_final: 0.8878 (p) REVERT: CH 67 MET cc_start: 0.9264 (tpp) cc_final: 0.8699 (tpt) REVERT: CH 145 GLU cc_start: 0.8673 (mp0) cc_final: 0.8415 (mp0) REVERT: CH 154 ASP cc_start: 0.7762 (p0) cc_final: 0.7358 (p0) REVERT: CH 167 LYS cc_start: 0.9159 (mmtm) cc_final: 0.8878 (mptt) REVERT: CH 259 ASP cc_start: 0.7568 (t0) cc_final: 0.7208 (t0) REVERT: CH 279 MET cc_start: 0.9169 (OUTLIER) cc_final: 0.7988 (ppp) REVERT: CI 178 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7681 (mt-10) REVERT: CI 195 ILE cc_start: 0.9182 (mt) cc_final: 0.8980 (mt) REVERT: CI 214 GLU cc_start: 0.8498 (tm-30) cc_final: 0.7844 (tm-30) REVERT: CI 215 TRP cc_start: 0.9047 (t60) cc_final: 0.8727 (t60) REVERT: CI 238 LYS cc_start: 0.8703 (mmtp) cc_final: 0.8489 (mmtt) REVERT: CK 156 LYS cc_start: 0.8124 (OUTLIER) cc_final: 0.7634 (tppt) REVERT: CK 269 MET cc_start: 0.6377 (ttp) cc_final: 0.6117 (ttm) REVERT: CL 128 ASP cc_start: 0.8735 (m-30) cc_final: 0.8404 (m-30) REVERT: CO 84 GLU cc_start: 0.8155 (mm-30) cc_final: 0.7864 (mm-30) REVERT: CO 112 LYS cc_start: 0.9084 (OUTLIER) cc_final: 0.8703 (ttmt) REVERT: CO 295 TYR cc_start: 0.8868 (t80) cc_final: 0.8645 (t80) REVERT: CO 304 ASP cc_start: 0.8578 (OUTLIER) cc_final: 0.8179 (p0) REVERT: CO 419 VAL cc_start: 0.9032 (OUTLIER) cc_final: 0.8759 (t) REVERT: CP 61 LEU cc_start: 0.9643 (OUTLIER) cc_final: 0.9400 (mt) REVERT: CP 97 ASP cc_start: 0.9160 (m-30) cc_final: 0.8762 (m-30) REVERT: CP 177 GLU cc_start: 0.7730 (pm20) cc_final: 0.7513 (mp0) REVERT: CQ 108 VAL cc_start: 0.9079 (OUTLIER) cc_final: 0.8842 (t) REVERT: CQ 143 ASP cc_start: 0.8515 (m-30) cc_final: 0.8262 (m-30) REVERT: CR 15 GLN cc_start: 0.7625 (OUTLIER) cc_final: 0.7338 (mm-40) REVERT: CR 34 ASP cc_start: 0.8549 (t0) cc_final: 0.8312 (t0) REVERT: CR 44 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.8392 (pt0) REVERT: CR 53 GLN cc_start: 0.9149 (mm-40) cc_final: 0.8905 (mp10) REVERT: CR 73 ASP cc_start: 0.8349 (m-30) cc_final: 0.8130 (m-30) REVERT: CR 84 ARG cc_start: 0.9404 (OUTLIER) cc_final: 0.8993 (mtp-110) REVERT: CR 298 ASN cc_start: 0.7521 (t0) cc_final: 0.7063 (t0) REVERT: CU 62 MET cc_start: 0.8741 (mmm) cc_final: 0.8539 (mmm) REVERT: CZ 321 MET cc_start: 0.7693 (tpp) cc_final: 0.7292 (tpp) REVERT: CZ 323 ASP cc_start: 0.7613 (t0) cc_final: 0.7322 (t0) REVERT: Ca 71 MET cc_start: 0.8798 (OUTLIER) cc_final: 0.8512 (mmp) REVERT: Ca 181 GLU cc_start: 0.8532 (OUTLIER) cc_final: 0.8080 (pt0) REVERT: Ca 188 GLU cc_start: 0.7737 (tp30) cc_final: 0.7460 (mm-30) REVERT: Ca 363 ARG cc_start: 0.8978 (mtt90) cc_final: 0.8766 (ttm110) REVERT: Cb 64 ASN cc_start: 0.8178 (t0) cc_final: 0.7911 (p0) REVERT: Cd 13 ARG cc_start: 0.8149 (OUTLIER) cc_final: 0.7627 (ptm-80) REVERT: Cd 39 MET cc_start: 0.8952 (ttt) cc_final: 0.8688 (ptm) REVERT: Cd 55 GLU cc_start: 0.8802 (pp20) cc_final: 0.8287 (tt0) REVERT: Cd 74 ASP cc_start: 0.8690 (OUTLIER) cc_final: 0.8376 (p0) REVERT: Cd 84 LYS cc_start: 0.9082 (OUTLIER) cc_final: 0.8809 (pttt) REVERT: Cd 95 MET cc_start: 0.8861 (ttp) cc_final: 0.8563 (mtp) REVERT: Cd 113 GLN cc_start: 0.8864 (tm-30) cc_final: 0.8598 (tm-30) REVERT: Cd 219 HIS cc_start: 0.8585 (OUTLIER) cc_final: 0.8006 (p-80) REVERT: Cj 102 GLN cc_start: 0.8523 (mt0) cc_final: 0.8111 (mt0) REVERT: Cj 138 ASP cc_start: 0.8578 (OUTLIER) cc_final: 0.8259 (p0) REVERT: Cm 32 LYS cc_start: 0.9278 (ttmm) cc_final: 0.9017 (ttmm) REVERT: Cm 50 ARG cc_start: 0.9033 (OUTLIER) cc_final: 0.8823 (mtm110) REVERT: Cm 79 PHE cc_start: 0.8777 (p90) cc_final: 0.8426 (p90) REVERT: Cm 138 GLU cc_start: 0.8349 (tm-30) cc_final: 0.7988 (tm-30) REVERT: Cm 160 GLN cc_start: 0.8712 (mt0) cc_final: 0.8347 (mt0) REVERT: Cn 237 ARG cc_start: 0.6827 (ttm110) cc_final: 0.6585 (mtp85) REVERT: Cn 245 LYS cc_start: 0.8202 (mttt) cc_final: 0.7885 (mtpt) REVERT: Cp 103 ASP cc_start: 0.7723 (m-30) cc_final: 0.7477 (m-30) REVERT: Cp 125 GLU cc_start: 0.8072 (OUTLIER) cc_final: 0.7760 (tp30) REVERT: Cq 26 MET cc_start: 0.7834 (mtm) cc_final: 0.7134 (mmm) REVERT: Cq 74 LYS cc_start: 0.8833 (tmtp) cc_final: 0.8579 (tttm) REVERT: Cq 75 ASP cc_start: 0.8593 (m-30) cc_final: 0.8270 (m-30) REVERT: Cq 79 MET cc_start: 0.8553 (OUTLIER) cc_final: 0.7607 (ttm) REVERT: Cq 87 ASP cc_start: 0.8684 (t70) cc_final: 0.8319 (t0) REVERT: Cq 252 GLU cc_start: 0.8545 (tt0) cc_final: 0.8247 (tt0) REVERT: Cr 25 LEU cc_start: 0.8272 (OUTLIER) cc_final: 0.7770 (mt) REVERT: Cr 96 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7976 (tt0) REVERT: Cr 171 GLN cc_start: 0.8608 (OUTLIER) cc_final: 0.8379 (pp30) REVERT: Cr 266 GLN cc_start: 0.7997 (mp10) cc_final: 0.7767 (mp10) REVERT: Cv 27 LYS cc_start: 0.9139 (OUTLIER) cc_final: 0.8740 (tttp) REVERT: Cv 86 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7978 (pp20) REVERT: Cv 102 ASP cc_start: 0.8772 (m-30) cc_final: 0.8563 (m-30) REVERT: Cv 107 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8638 (pp) REVERT: Cv 172 THR cc_start: 0.9071 (p) cc_final: 0.8839 (p) REVERT: Cv 281 GLU cc_start: 0.8805 (mm-30) cc_final: 0.8578 (mm-30) REVERT: Cv 367 ASP cc_start: 0.8587 (OUTLIER) cc_final: 0.8374 (m-30) REVERT: Cv 427 TYR cc_start: 0.8625 (m-80) cc_final: 0.8251 (m-80) REVERT: Cv 498 MET cc_start: 0.9030 (tpt) cc_final: 0.8773 (tpt) REVERT: Cv 521 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8304 (tt) REVERT: Cv 638 VAL cc_start: 0.8880 (OUTLIER) cc_final: 0.8672 (m) REVERT: Cv 702 ILE cc_start: 0.8309 (mt) cc_final: 0.8015 (mt) REVERT: Cv 916 ARG cc_start: 0.8872 (OUTLIER) cc_final: 0.8574 (mtm180) REVERT: Cv 937 MET cc_start: 0.8199 (mpm) cc_final: 0.7955 (mmm) REVERT: Cv 1069 GLN cc_start: 0.8755 (OUTLIER) cc_final: 0.8222 (tm-30) outliers start: 530 outliers final: 289 residues processed: 1845 average time/residue: 1.0282 time to fit residues: 3212.4985 Evaluate side-chains 1592 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1240 time to evaluate : 8.575 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 148 LYS Chi-restraints excluded: chain DA residue 230 PHE Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 266 VAL Chi-restraints excluded: chain DA residue 400 VAL Chi-restraints excluded: chain DA residue 408 LEU Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 509 LEU Chi-restraints excluded: chain DA residue 547 ARG Chi-restraints excluded: chain DA residue 583 VAL Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 683 MET Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 711 ILE Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 745 SER Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 905 GLU Chi-restraints excluded: chain DA residue 934 GLU Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1097 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1433 ASP Chi-restraints excluded: chain DA residue 1456 GLN Chi-restraints excluded: chain DA residue 1488 GLN Chi-restraints excluded: chain DA residue 1544 ASN Chi-restraints excluded: chain DA residue 1605 ARG Chi-restraints excluded: chain DD residue 12 SER Chi-restraints excluded: chain DD residue 24 SER Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 83 THR Chi-restraints excluded: chain DD residue 111 VAL Chi-restraints excluded: chain DD residue 129 ARG Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 338 VAL Chi-restraints excluded: chain DD residue 372 VAL Chi-restraints excluded: chain DD residue 377 GLU Chi-restraints excluded: chain DD residue 447 VAL Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 592 TRP Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 650 THR Chi-restraints excluded: chain DD residue 741 ARG Chi-restraints excluded: chain DD residue 812 TYR Chi-restraints excluded: chain DI residue 29 SER Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 107 ILE Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 175 GLN Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 279 VAL Chi-restraints excluded: chain DI residue 310 LEU Chi-restraints excluded: chain DI residue 334 ILE Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 345 LEU Chi-restraints excluded: chain DI residue 397 LYS Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 140 LEU Chi-restraints excluded: chain DL residue 158 THR Chi-restraints excluded: chain DL residue 165 PHE Chi-restraints excluded: chain DL residue 203 ARG Chi-restraints excluded: chain DL residue 240 GLU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 128 ILE Chi-restraints excluded: chain DM residue 164 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DM residue 253 LYS Chi-restraints excluded: chain DM residue 263 VAL Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 65 THR Chi-restraints excluded: chain DN residue 69 VAL Chi-restraints excluded: chain DN residue 109 ASN Chi-restraints excluded: chain DN residue 152 LEU Chi-restraints excluded: chain DN residue 166 LEU Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DN residue 267 GLU Chi-restraints excluded: chain DN residue 288 PHE Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 102 SER Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 135 THR Chi-restraints excluded: chain DO residue 210 ASN Chi-restraints excluded: chain DO residue 211 GLU Chi-restraints excluded: chain DO residue 249 ASP Chi-restraints excluded: chain DO residue 254 ASP Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DO residue 270 THR Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 119 LEU Chi-restraints excluded: chain DP residue 172 GLU Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 47 GLU Chi-restraints excluded: chain DQ residue 50 THR Chi-restraints excluded: chain DQ residue 120 MET Chi-restraints excluded: chain DQ residue 149 GLN Chi-restraints excluded: chain DQ residue 229 LEU Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 68 HIS Chi-restraints excluded: chain DR residue 78 ARG Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 107 LEU Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DR residue 201 CYS Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 115 TYR Chi-restraints excluded: chain DS residue 140 VAL Chi-restraints excluded: chain DS residue 158 ASP Chi-restraints excluded: chain DS residue 199 THR Chi-restraints excluded: chain DU residue 46 THR Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 153 THR Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 176 ARG Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DU residue 211 ARG Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 20 ARG Chi-restraints excluded: chain DZ residue 62 ASP Chi-restraints excluded: chain Da residue 15 CYS Chi-restraints excluded: chain Da residue 25 ARG Chi-restraints excluded: chain CE residue 13 ASN Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 27 ARG Chi-restraints excluded: chain CE residue 41 ARG Chi-restraints excluded: chain CE residue 48 ASN Chi-restraints excluded: chain CE residue 83 MET Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 112 THR Chi-restraints excluded: chain CE residue 121 THR Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 232 ILE Chi-restraints excluded: chain CE residue 233 VAL Chi-restraints excluded: chain CE residue 259 THR Chi-restraints excluded: chain CE residue 279 LEU Chi-restraints excluded: chain CE residue 307 ILE Chi-restraints excluded: chain CE residue 364 ARG Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CE residue 396 LEU Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 39 ILE Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 100 ARG Chi-restraints excluded: chain CF residue 135 SER Chi-restraints excluded: chain CF residue 155 SER Chi-restraints excluded: chain CH residue 78 SER Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 152 ILE Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 273 ILE Chi-restraints excluded: chain CH residue 279 MET Chi-restraints excluded: chain CI residue 185 SER Chi-restraints excluded: chain CI residue 218 ARG Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CK residue 98 LEU Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 156 LYS Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 85 SER Chi-restraints excluded: chain CL residue 97 LEU Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 117 SER Chi-restraints excluded: chain CL residue 139 VAL Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 112 LYS Chi-restraints excluded: chain CO residue 116 GLU Chi-restraints excluded: chain CO residue 209 GLU Chi-restraints excluded: chain CO residue 220 SER Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 285 ASP Chi-restraints excluded: chain CO residue 304 ASP Chi-restraints excluded: chain CO residue 329 GLU Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 61 LEU Chi-restraints excluded: chain CP residue 90 MET Chi-restraints excluded: chain CP residue 170 SER Chi-restraints excluded: chain CP residue 174 THR Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 31 THR Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 67 LEU Chi-restraints excluded: chain CQ residue 74 MET Chi-restraints excluded: chain CQ residue 83 LEU Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 108 VAL Chi-restraints excluded: chain CQ residue 154 SER Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 15 GLN Chi-restraints excluded: chain CR residue 30 LEU Chi-restraints excluded: chain CR residue 44 GLU Chi-restraints excluded: chain CR residue 84 ARG Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 235 SER Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CU residue 26 SER Chi-restraints excluded: chain CU residue 32 HIS Chi-restraints excluded: chain CU residue 80 GLN Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 178 MET Chi-restraints excluded: chain CZ residue 234 ILE Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 260 MET Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 50 VAL Chi-restraints excluded: chain Ca residue 53 SER Chi-restraints excluded: chain Ca residue 71 MET Chi-restraints excluded: chain Ca residue 168 TYR Chi-restraints excluded: chain Ca residue 179 LEU Chi-restraints excluded: chain Ca residue 181 GLU Chi-restraints excluded: chain Ca residue 195 ARG Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 240 SER Chi-restraints excluded: chain Ca residue 297 LEU Chi-restraints excluded: chain Ca residue 376 VAL Chi-restraints excluded: chain Ca residue 380 ASP Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 538 ILE Chi-restraints excluded: chain Ca residue 543 VAL Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 585 GLN Chi-restraints excluded: chain Cb residue 40 LEU Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 71 LEU Chi-restraints excluded: chain Cb residue 104 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 171 THR Chi-restraints excluded: chain Cd residue 13 ARG Chi-restraints excluded: chain Cd residue 44 GLU Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 120 LEU Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 222 SER Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 77 LEU Chi-restraints excluded: chain Cj residue 138 ASP Chi-restraints excluded: chain Cj residue 145 THR Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 193 ILE Chi-restraints excluded: chain Cj residue 202 HIS Chi-restraints excluded: chain Cm residue 50 ARG Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 148 ILE Chi-restraints excluded: chain Cm residue 162 ARG Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cm residue 202 THR Chi-restraints excluded: chain Cm residue 203 ASP Chi-restraints excluded: chain Cn residue 195 PHE Chi-restraints excluded: chain Cn residue 212 THR Chi-restraints excluded: chain Cn residue 217 VAL Chi-restraints excluded: chain Cp residue 125 GLU Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 79 MET Chi-restraints excluded: chain Cq residue 96 THR Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cr residue 18 LEU Chi-restraints excluded: chain Cr residue 25 LEU Chi-restraints excluded: chain Cr residue 37 CYS Chi-restraints excluded: chain Cr residue 96 GLU Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 171 GLN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cr residue 265 LEU Chi-restraints excluded: chain Cv residue 27 LYS Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 86 GLU Chi-restraints excluded: chain Cv residue 107 LEU Chi-restraints excluded: chain Cv residue 151 SER Chi-restraints excluded: chain Cv residue 160 VAL Chi-restraints excluded: chain Cv residue 192 LEU Chi-restraints excluded: chain Cv residue 195 LEU Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 235 MET Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 284 LYS Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 367 ASP Chi-restraints excluded: chain Cv residue 399 VAL Chi-restraints excluded: chain Cv residue 411 ASN Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 434 SER Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 612 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 916 ARG Chi-restraints excluded: chain Cv residue 960 GLN Chi-restraints excluded: chain Cv residue 969 ASP Chi-restraints excluded: chain Cv residue 987 SER Chi-restraints excluded: chain Cv residue 1069 GLN Chi-restraints excluded: chain Cv residue 1136 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 577 optimal weight: 1.9990 chunk 322 optimal weight: 6.9990 chunk 865 optimal weight: 3.9990 chunk 708 optimal weight: 20.0000 chunk 286 optimal weight: 0.7980 chunk 1041 optimal weight: 5.9990 chunk 1125 optimal weight: 7.9990 chunk 927 optimal weight: 0.9980 chunk 1032 optimal weight: 0.8980 chunk 355 optimal weight: 0.9980 chunk 835 optimal weight: 0.8980 overall best weight: 0.9180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 237 HIS ** DA 373 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 623 HIS ** DA 882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA1488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA1615 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 156 GLN DD 173 GLN ** DD 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DI 18 HIS ** DI 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DI 193 ASN DM 112 ASN DM 208 HIS ** DN 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DP 67 GLN DP 105 GLN ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DR 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DR 75 HIS ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DU 122 ASN DU 157 GLN ** CE 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CE 417 ASN ** CH 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 74 ASN ** CH 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CH 211 GLN CI 120 GLN CI 165 ASN ** CI 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CK 171 GLN CO 100 HIS CP 19 GLN ** CQ 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CR 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CR 79 ASN ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 265 GLN CZ 347 GLN Ca 436 ASN Ca 585 GLN Cb 62 ASN Cb 64 ASN ** Cb 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cd 159 HIS ** Cj 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 41 ASN ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 81 GLN Cm 144 ASN ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 192 GLN ** Cn 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cp 116 ASN Cp 153 HIS Cq 129 HIS ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 392 HIS ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN ** Cv 803 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 807 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 960 GLN ** Cv1003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8484 moved from start: 0.2513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 104260 Z= 0.179 Angle : 0.577 12.703 143272 Z= 0.301 Chirality : 0.041 0.316 15425 Planarity : 0.004 0.100 16923 Dihedral : 16.786 177.824 20163 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.48 % Favored : 96.42 % Rotamer: Outliers : 4.67 % Allowed : 15.04 % Favored : 80.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.40 (0.08), residues: 10893 helix: 0.50 (0.08), residues: 4601 sheet: -0.75 (0.19), residues: 694 loop : -0.81 (0.08), residues: 5598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRPCv 519 HIS 0.011 0.001 HISCZ 276 PHE 0.019 0.001 PHECa 295 TYR 0.026 0.001 TYRDL 214 ARG 0.011 0.000 ARGCv 111 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1879 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 1435 time to evaluate : 8.350 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 TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 962 SER cc_start: 0.8690 (m) cc_final: 0.8330 (p) REVERT: DA 1456 GLN cc_start: 0.7037 (OUTLIER) cc_final: 0.6702 (mm110) REVERT: DA 1466 TYR cc_start: 0.6341 (m-10) cc_final: 0.6067 (m-10) REVERT: DA 1605 ARG cc_start: 0.8626 (OUTLIER) cc_final: 0.8317 (ptm-80) REVERT: DD 32 SER cc_start: 0.8782 (m) cc_final: 0.8218 (t) REVERT: DD 40 MET cc_start: 0.9087 (mtp) cc_final: 0.8871 (mtt) REVERT: DD 42 MET cc_start: 0.8651 (mmm) cc_final: 0.8191 (mmm) REVERT: DD 90 MET cc_start: 0.9221 (ttt) cc_final: 0.8995 (ttt) REVERT: DD 92 MET cc_start: 0.9172 (mtp) cc_final: 0.8759 (mtm) REVERT: DD 104 ARG cc_start: 0.9038 (OUTLIER) cc_final: 0.8617 (mtm180) REVERT: DD 112 LYS cc_start: 0.9077 (mttt) cc_final: 0.8802 (mtpt) REVERT: DD 146 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.8026 (mpt-90) REVERT: DD 562 MET cc_start: 0.8608 (mtp) cc_final: 0.8080 (mtm) REVERT: DD 633 GLU cc_start: 0.7609 (tm-30) cc_final: 0.7227 (tp30) REVERT: DD 649 GLN cc_start: 0.8744 (mt0) cc_final: 0.8232 (mt0) REVERT: DD 739 GLU cc_start: 0.8298 (mp0) cc_final: 0.7809 (mp0) REVERT: DI 38 ASP cc_start: 0.5561 (m-30) cc_final: 0.5258 (p0) REVERT: DI 79 ILE cc_start: 0.9431 (OUTLIER) cc_final: 0.9086 (mt) REVERT: DI 82 GLU cc_start: 0.8111 (pt0) cc_final: 0.7899 (mt-10) REVERT: DI 88 GLN cc_start: 0.8597 (tm-30) cc_final: 0.8330 (tt0) REVERT: DI 233 ARG cc_start: 0.8829 (OUTLIER) cc_final: 0.5788 (tmt90) REVERT: DI 285 GLN cc_start: 0.8146 (tt0) cc_final: 0.7745 (tt0) REVERT: DL 218 TYR cc_start: 0.8930 (t80) cc_final: 0.8626 (t80) REVERT: DM 84 LEU cc_start: 0.8834 (OUTLIER) cc_final: 0.8403 (tp) REVERT: DM 103 ARG cc_start: 0.8767 (tmt90) cc_final: 0.8497 (mmm-85) REVERT: DM 237 ASP cc_start: 0.7090 (t0) cc_final: 0.6740 (t0) REVERT: DM 253 LYS cc_start: 0.9208 (OUTLIER) cc_final: 0.8907 (tttm) REVERT: DN 109 ASN cc_start: 0.8417 (OUTLIER) cc_final: 0.8187 (p0) REVERT: DO 186 MET cc_start: 0.8898 (mmm) cc_final: 0.8498 (mmm) REVERT: DO 206 GLN cc_start: 0.8187 (tp-100) cc_final: 0.7864 (tp-100) REVERT: DO 232 ASN cc_start: 0.8034 (t0) cc_final: 0.7665 (t0) REVERT: DO 239 LYS cc_start: 0.9148 (ptpt) cc_final: 0.8910 (ptpp) REVERT: DO 255 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7174 (ppp80) REVERT: DP 20 MET cc_start: 0.9216 (mtp) cc_final: 0.8972 (mtt) REVERT: DQ 47 GLU cc_start: 0.8220 (OUTLIER) cc_final: 0.7933 (mt-10) REVERT: DQ 233 TYR cc_start: 0.9086 (m-80) cc_final: 0.8697 (m-80) REVERT: DR 68 HIS cc_start: 0.7433 (OUTLIER) cc_final: 0.5368 (m90) REVERT: DR 78 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.8144 (ptt180) REVERT: DR 101 VAL cc_start: 0.8884 (OUTLIER) cc_final: 0.8598 (t) REVERT: DR 188 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.8131 (tttt) REVERT: DS 43 MET cc_start: 0.9205 (mmp) cc_final: 0.8836 (mmp) REVERT: DS 85 ASP cc_start: 0.7573 (t0) cc_final: 0.7330 (t0) REVERT: DS 204 ILE cc_start: 0.9274 (tp) cc_final: 0.8893 (tp) REVERT: DU 224 MET cc_start: 0.8915 (mtm) cc_final: 0.8706 (mtp) REVERT: DZ 16 GLU cc_start: 0.7576 (pp20) cc_final: 0.7328 (pp20) REVERT: DZ 20 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.8222 (ptt90) REVERT: DZ 27 MET cc_start: 0.8851 (ptt) cc_final: 0.8636 (ptt) REVERT: DZ 39 ASN cc_start: 0.7895 (t0) cc_final: 0.7443 (t0) REVERT: DZ 63 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.7559 (mt) REVERT: Da 63 MET cc_start: 0.8643 (mtp) cc_final: 0.8341 (mtm) REVERT: CE 16 TYR cc_start: 0.9202 (OUTLIER) cc_final: 0.8175 (t80) REVERT: CE 40 ARG cc_start: 0.8067 (mmt180) cc_final: 0.7838 (mtt180) REVERT: CE 41 ARG cc_start: 0.8789 (OUTLIER) cc_final: 0.8502 (ptm160) REVERT: CE 46 MET cc_start: 0.8828 (mtt) cc_final: 0.8570 (mtt) REVERT: CE 105 GLN cc_start: 0.8377 (mt0) cc_final: 0.7982 (mt0) REVERT: CE 121 THR cc_start: 0.8748 (OUTLIER) cc_final: 0.8510 (p) REVERT: CE 141 GLN cc_start: 0.8416 (tt0) cc_final: 0.8134 (tt0) REVERT: CE 143 ASN cc_start: 0.8761 (m-40) cc_final: 0.8319 (m-40) REVERT: CE 158 ASP cc_start: 0.8485 (t70) cc_final: 0.8265 (t70) REVERT: CE 243 CYS cc_start: 0.8938 (m) cc_final: 0.8598 (m) REVERT: CE 316 MET cc_start: 0.8509 (tpp) cc_final: 0.8094 (mmm) REVERT: CE 364 ARG cc_start: 0.8620 (OUTLIER) cc_final: 0.7567 (ptm-80) REVERT: CE 378 GLU cc_start: 0.7787 (pt0) cc_final: 0.7471 (pp20) REVERT: CF 32 ASN cc_start: 0.8558 (m-40) cc_final: 0.8336 (m-40) REVERT: CF 39 ILE cc_start: 0.9284 (OUTLIER) cc_final: 0.8954 (tt) REVERT: CF 56 ASN cc_start: 0.7995 (m-40) cc_final: 0.7491 (m-40) REVERT: CH 43 ASN cc_start: 0.8593 (m-40) cc_final: 0.8353 (m110) REVERT: CH 67 MET cc_start: 0.9104 (tpp) cc_final: 0.8567 (tpt) REVERT: CH 145 GLU cc_start: 0.8592 (mp0) cc_final: 0.8338 (mp0) REVERT: CH 154 ASP cc_start: 0.7720 (OUTLIER) cc_final: 0.7268 (p0) REVERT: CH 167 LYS cc_start: 0.9126 (mmtm) cc_final: 0.8913 (mptt) REVERT: CH 213 ASP cc_start: 0.8493 (p0) cc_final: 0.8282 (p0) REVERT: CH 259 ASP cc_start: 0.7630 (t0) cc_final: 0.7305 (t0) REVERT: CI 214 GLU cc_start: 0.8501 (tm-30) cc_final: 0.8098 (tm-30) REVERT: CI 215 TRP cc_start: 0.9028 (t60) cc_final: 0.8738 (t60) REVERT: CI 238 LYS cc_start: 0.8689 (mmtp) cc_final: 0.8484 (mmtt) REVERT: CI 245 ARG cc_start: 0.8991 (OUTLIER) cc_final: 0.8666 (ptm160) REVERT: CK 309 ASP cc_start: 0.8053 (p0) cc_final: 0.7828 (p0) REVERT: CL 128 ASP cc_start: 0.8689 (m-30) cc_final: 0.8361 (m-30) REVERT: CL 133 LYS cc_start: 0.8754 (OUTLIER) cc_final: 0.8316 (mttt) REVERT: CO 84 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7774 (mm-30) REVERT: CO 112 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8633 (ttmt) REVERT: CO 208 MET cc_start: 0.8812 (mtm) cc_final: 0.8590 (mtm) REVERT: CO 304 ASP cc_start: 0.8591 (OUTLIER) cc_final: 0.8205 (p0) REVERT: CO 319 MET cc_start: 0.8763 (tpp) cc_final: 0.8314 (tpp) REVERT: CO 419 VAL cc_start: 0.9009 (OUTLIER) cc_final: 0.8761 (t) REVERT: CP 96 ILE cc_start: 0.9356 (OUTLIER) cc_final: 0.9103 (pt) REVERT: CP 97 ASP cc_start: 0.9089 (m-30) cc_final: 0.8808 (m-30) REVERT: CQ 170 GLU cc_start: 0.8541 (tp30) cc_final: 0.8171 (tp30) REVERT: CR 34 ASP cc_start: 0.8624 (t0) cc_final: 0.8381 (t0) REVERT: CR 53 GLN cc_start: 0.9022 (mm-40) cc_final: 0.8618 (mm110) REVERT: CR 73 ASP cc_start: 0.8358 (m-30) cc_final: 0.8158 (m-30) REVERT: CR 235 SER cc_start: 0.2902 (OUTLIER) cc_final: 0.1863 (p) REVERT: CR 298 ASN cc_start: 0.7536 (t0) cc_final: 0.7072 (t0) REVERT: CU 62 MET cc_start: 0.8679 (mmm) cc_final: 0.8454 (mmm) REVERT: CU 84 ASN cc_start: 0.8585 (m-40) cc_final: 0.8051 (m-40) REVERT: CU 180 GLN cc_start: 0.8644 (mm-40) cc_final: 0.8164 (mm-40) REVERT: CU 183 ASN cc_start: 0.7400 (p0) cc_final: 0.6889 (p0) REVERT: CZ 233 ASP cc_start: 0.7625 (t0) cc_final: 0.7166 (t70) REVERT: CZ 260 MET cc_start: 0.8662 (OUTLIER) cc_final: 0.8423 (mmm) REVERT: CZ 321 MET cc_start: 0.7517 (tpp) cc_final: 0.7191 (tpp) REVERT: CZ 323 ASP cc_start: 0.7714 (t0) cc_final: 0.7344 (t0) REVERT: Ca 71 MET cc_start: 0.8864 (OUTLIER) cc_final: 0.8540 (mmp) REVERT: Ca 230 GLN cc_start: 0.8578 (mp10) cc_final: 0.8364 (mp10) REVERT: Ca 287 LEU cc_start: 0.8868 (mt) cc_final: 0.8666 (mt) REVERT: Ca 363 ARG cc_start: 0.8945 (mtt90) cc_final: 0.8700 (mtt90) REVERT: Cd 13 ARG cc_start: 0.8352 (OUTLIER) cc_final: 0.7776 (ptm-80) REVERT: Cd 55 GLU cc_start: 0.8696 (pp20) cc_final: 0.8368 (tt0) REVERT: Cd 84 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8828 (tttt) REVERT: Cd 95 MET cc_start: 0.8712 (ttp) cc_final: 0.8503 (mtp) REVERT: Cd 140 GLU cc_start: 0.8660 (tm-30) cc_final: 0.8451 (tm-30) REVERT: Cd 183 MET cc_start: 0.8806 (tpp) cc_final: 0.8501 (tpt) REVERT: Cd 219 HIS cc_start: 0.8561 (OUTLIER) cc_final: 0.7923 (p-80) REVERT: Cm 50 ARG cc_start: 0.9021 (OUTLIER) cc_final: 0.8758 (mtm110) REVERT: Cm 79 PHE cc_start: 0.8699 (p90) cc_final: 0.8340 (p90) REVERT: Cm 85 ILE cc_start: 0.8526 (OUTLIER) cc_final: 0.8025 (tp) REVERT: Cn 245 LYS cc_start: 0.8379 (mttt) cc_final: 0.8109 (mtpt) REVERT: Cp 125 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7757 (tp30) REVERT: Cp 166 ARG cc_start: 0.7043 (OUTLIER) cc_final: 0.6398 (ptp90) REVERT: Cq 26 MET cc_start: 0.7706 (mtm) cc_final: 0.6966 (mmm) REVERT: Cq 75 ASP cc_start: 0.8529 (m-30) cc_final: 0.8208 (m-30) REVERT: Cq 79 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7360 (ttm) REVERT: Cq 86 ARG cc_start: 0.8547 (OUTLIER) cc_final: 0.7961 (ttp80) REVERT: Cq 87 ASP cc_start: 0.8603 (t70) cc_final: 0.8120 (t0) REVERT: Cq 252 GLU cc_start: 0.8580 (tt0) cc_final: 0.8346 (tt0) REVERT: Cr 56 MET cc_start: 0.7747 (ppp) cc_final: 0.7215 (ppp) REVERT: Cr 97 ASP cc_start: 0.6918 (p0) cc_final: 0.6653 (p0) REVERT: Cv 107 LEU cc_start: 0.8588 (OUTLIER) cc_final: 0.8189 (pp) REVERT: Cv 210 ASP cc_start: 0.8496 (p0) cc_final: 0.7947 (m-30) REVERT: Cv 277 GLU cc_start: 0.8129 (tm-30) cc_final: 0.7592 (tm-30) REVERT: Cv 281 GLU cc_start: 0.8799 (mm-30) cc_final: 0.8256 (mm-30) REVERT: Cv 367 ASP cc_start: 0.8487 (OUTLIER) cc_final: 0.8151 (m-30) REVERT: Cv 427 TYR cc_start: 0.8523 (m-80) cc_final: 0.8152 (m-80) REVERT: Cv 504 GLU cc_start: 0.8309 (pp20) cc_final: 0.8057 (pp20) REVERT: Cv 521 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8139 (tt) REVERT: Cv 553 GLU cc_start: 0.8354 (OUTLIER) cc_final: 0.8105 (tt0) REVERT: Cv 638 VAL cc_start: 0.8686 (OUTLIER) cc_final: 0.8475 (m) outliers start: 444 outliers final: 258 residues processed: 1768 average time/residue: 0.9629 time to fit residues: 2892.4446 Evaluate side-chains 1551 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 1247 time to evaluate : 8.239 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 114 GLU Chi-restraints excluded: chain DA residue 158 LEU Chi-restraints excluded: chain DA residue 227 ILE Chi-restraints excluded: chain DA residue 235 THR Chi-restraints excluded: chain DA residue 408 LEU Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 683 MET Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 745 SER Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 905 GLU Chi-restraints excluded: chain DA residue 934 GLU Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 999 SER Chi-restraints excluded: chain DA residue 1019 ARG Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1097 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1433 ASP Chi-restraints excluded: chain DA residue 1441 THR Chi-restraints excluded: chain DA residue 1456 GLN Chi-restraints excluded: chain DA residue 1569 GLU Chi-restraints excluded: chain DA residue 1605 ARG Chi-restraints excluded: chain DD residue 12 SER Chi-restraints excluded: chain DD residue 22 ASP Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 104 ARG Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 237 THR Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 338 VAL Chi-restraints excluded: chain DD residue 377 GLU Chi-restraints excluded: chain DD residue 394 LYS Chi-restraints excluded: chain DD residue 426 ASP Chi-restraints excluded: chain DD residue 447 VAL Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 592 TRP Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 742 ASP Chi-restraints excluded: chain DD residue 773 MET Chi-restraints excluded: chain DD residue 812 TYR Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 334 ILE Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 393 THR Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 158 THR Chi-restraints excluded: chain DL residue 165 PHE Chi-restraints excluded: chain DL residue 240 GLU Chi-restraints excluded: chain DL residue 243 LEU Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 64 THR Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 128 ILE Chi-restraints excluded: chain DM residue 164 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DM residue 253 LYS Chi-restraints excluded: chain DM residue 263 VAL Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 109 ASN Chi-restraints excluded: chain DN residue 141 MET Chi-restraints excluded: chain DN residue 207 VAL Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DN residue 288 PHE Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 102 SER Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 211 GLU Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 172 GLU Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 47 GLU Chi-restraints excluded: chain DQ residue 229 LEU Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 68 HIS Chi-restraints excluded: chain DR residue 78 ARG Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DS residue 37 VAL Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 115 TYR Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 122 ASN Chi-restraints excluded: chain DU residue 146 THR Chi-restraints excluded: chain DU residue 149 GLU Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DZ residue 20 ARG Chi-restraints excluded: chain DZ residue 62 ASP Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 41 ARG Chi-restraints excluded: chain CE residue 83 MET Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 90 TYR Chi-restraints excluded: chain CE residue 121 THR Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 137 LEU Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 232 ILE Chi-restraints excluded: chain CE residue 233 VAL Chi-restraints excluded: chain CE residue 307 ILE Chi-restraints excluded: chain CE residue 364 ARG Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 39 ILE Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 100 ARG Chi-restraints excluded: chain CF residue 104 ILE Chi-restraints excluded: chain CH residue 78 SER Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 128 VAL Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 152 ILE Chi-restraints excluded: chain CH residue 154 ASP Chi-restraints excluded: chain CH residue 172 VAL Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 218 VAL Chi-restraints excluded: chain CI residue 184 VAL Chi-restraints excluded: chain CI residue 185 SER Chi-restraints excluded: chain CI residue 218 ARG Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 222 THR Chi-restraints excluded: chain CI residue 245 ARG Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CK residue 98 LEU Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 240 THR Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 97 LEU Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 117 SER Chi-restraints excluded: chain CL residue 133 LYS Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 112 LYS Chi-restraints excluded: chain CO residue 162 THR Chi-restraints excluded: chain CO residue 209 GLU Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 285 ASP Chi-restraints excluded: chain CO residue 304 ASP Chi-restraints excluded: chain CO residue 329 GLU Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 96 ILE Chi-restraints excluded: chain CP residue 170 SER Chi-restraints excluded: chain CP residue 174 THR Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 67 LEU Chi-restraints excluded: chain CQ residue 74 MET Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 30 LEU Chi-restraints excluded: chain CR residue 96 GLN Chi-restraints excluded: chain CR residue 109 ASP Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 235 SER Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 261 ILE Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CR residue 305 THR Chi-restraints excluded: chain CU residue 32 HIS Chi-restraints excluded: chain CU residue 144 ASN Chi-restraints excluded: chain CU residue 155 SER Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 260 MET Chi-restraints excluded: chain CZ residue 265 GLN Chi-restraints excluded: chain CZ residue 269 GLN Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 50 VAL Chi-restraints excluded: chain Ca residue 53 SER Chi-restraints excluded: chain Ca residue 71 MET Chi-restraints excluded: chain Ca residue 168 TYR Chi-restraints excluded: chain Ca residue 181 GLU Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 297 LEU Chi-restraints excluded: chain Ca residue 376 VAL Chi-restraints excluded: chain Ca residue 380 ASP Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 472 VAL Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 570 THR Chi-restraints excluded: chain Cb residue 22 ASP Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 71 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cd residue 13 ARG Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 120 LEU Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 66 LEU Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 77 LEU Chi-restraints excluded: chain Cj residue 94 ILE Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cj residue 193 ILE Chi-restraints excluded: chain Cm residue 50 ARG Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 94 THR Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 114 THR Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 162 ARG Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cm residue 179 ARG Chi-restraints excluded: chain Cm residue 203 ASP Chi-restraints excluded: chain Cn residue 195 PHE Chi-restraints excluded: chain Cn residue 199 ILE Chi-restraints excluded: chain Cp residue 57 GLU Chi-restraints excluded: chain Cp residue 100 MET Chi-restraints excluded: chain Cp residue 125 GLU Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 79 MET Chi-restraints excluded: chain Cq residue 86 ARG Chi-restraints excluded: chain Cq residue 121 VAL Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cq residue 250 LEU Chi-restraints excluded: chain Cr residue 10 ARG Chi-restraints excluded: chain Cr residue 18 LEU Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 107 LEU Chi-restraints excluded: chain Cv residue 192 LEU Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 266 CYS Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 367 ASP Chi-restraints excluded: chain Cv residue 411 ASN Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 437 ILE Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 553 GLU Chi-restraints excluded: chain Cv residue 612 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 916 ARG Chi-restraints excluded: chain Cv residue 960 GLN Chi-restraints excluded: chain Cv residue 969 ASP Chi-restraints excluded: chain Cv residue 987 SER Chi-restraints excluded: chain Cv residue 988 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 1029 optimal weight: 4.9990 chunk 783 optimal weight: 4.9990 chunk 540 optimal weight: 4.9990 chunk 115 optimal weight: 3.9990 chunk 497 optimal weight: 4.9990 chunk 699 optimal weight: 3.9990 chunk 1045 optimal weight: 5.9990 chunk 1106 optimal weight: 10.0000 chunk 546 optimal weight: 10.0000 chunk 990 optimal weight: 6.9990 chunk 298 optimal weight: 7.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 134 ASN DA 246 HIS DA 859 GLN DA 860 HIS ** DA 882 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA1369 ASN DA1570 ASN DD 144 ASN DD 156 GLN DD 354 HIS DD 402 GLN ** DD 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DM 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DM 159 HIS ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DO 206 GLN ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DR 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DU 96 GLN DU 122 ASN DZ 25 HIS CE 161 GLN CH 74 ASN ** CH 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CH 211 GLN ** CH 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CI 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CI 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CP 19 GLN CP 131 ASN CP 152 ASN ** CQ 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CR 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CR 280 ASN ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 248 GLN ** CZ 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ca 63 GLN Ca 226 HIS ** Ca 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cb 25 ASN Cb 148 GLN ** Cb 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cd 72 ASN Cd 144 ASN Cd 204 HIS Cj 15 ASN Cm 41 ASN ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 81 GLN Cm 144 ASN ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cn 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cp 44 GLN Cp 91 GLN ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 68 HIS Cv 94 HIS Cv 108 HIS Cv 166 HIS Cv 211 ASN ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN Cv 629 HIS Cv 678 HIS Cv 883 HIS Cv 960 GLN Cv1089 ASN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8583 moved from start: 0.2799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.087 104260 Z= 0.535 Angle : 0.745 14.785 143272 Z= 0.386 Chirality : 0.049 0.354 15425 Planarity : 0.006 0.106 16923 Dihedral : 16.734 179.297 20029 Min Nonbonded Distance : 1.830 Molprobity Statistics. All-atom Clashscore : 12.58 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.71 % Favored : 95.20 % Rotamer: Outliers : 6.00 % Allowed : 15.74 % Favored : 78.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.08), residues: 10893 helix: 0.35 (0.08), residues: 4625 sheet: -0.73 (0.19), residues: 699 loop : -1.00 (0.08), residues: 5569 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRPCO 305 HIS 0.011 0.002 HISCv 881 PHE 0.038 0.003 PHECK 69 TYR 0.031 0.002 TYRDO 97 ARG 0.024 0.001 ARGDD 595 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1810 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 571 poor density : 1239 time to evaluate : 8.522 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 TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 76 ARG cc_start: 0.8933 (OUTLIER) cc_final: 0.7299 (mmt180) REVERT: DA 79 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8903 (pp) REVERT: DA 165 ARG cc_start: 0.8642 (OUTLIER) cc_final: 0.8262 (mtt-85) REVERT: DA 254 PHE cc_start: 0.8173 (OUTLIER) cc_final: 0.7517 (p90) REVERT: DA 962 SER cc_start: 0.8855 (m) cc_final: 0.8456 (p) REVERT: DA 1456 GLN cc_start: 0.7041 (OUTLIER) cc_final: 0.6778 (mm110) REVERT: DD 40 MET cc_start: 0.8992 (mtp) cc_final: 0.8735 (mtt) REVERT: DD 42 MET cc_start: 0.8524 (mmm) cc_final: 0.8155 (mmm) REVERT: DD 90 MET cc_start: 0.9255 (ttt) cc_final: 0.8988 (ttt) REVERT: DD 92 MET cc_start: 0.9180 (mtp) cc_final: 0.8821 (mtm) REVERT: DD 94 LYS cc_start: 0.8760 (OUTLIER) cc_final: 0.8127 (ptpp) REVERT: DD 146 ARG cc_start: 0.8557 (OUTLIER) cc_final: 0.8041 (mpt-90) REVERT: DD 331 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.8129 (pt0) REVERT: DD 562 MET cc_start: 0.8771 (mtp) cc_final: 0.8291 (mtm) REVERT: DD 633 GLU cc_start: 0.7796 (tm-30) cc_final: 0.7386 (tp30) REVERT: DD 649 GLN cc_start: 0.8847 (mt0) cc_final: 0.8298 (mt0) REVERT: DD 739 GLU cc_start: 0.8419 (mp0) cc_final: 0.7961 (mp0) REVERT: DI 82 GLU cc_start: 0.8171 (pt0) cc_final: 0.7953 (mt-10) REVERT: DI 88 GLN cc_start: 0.8650 (tm-30) cc_final: 0.8370 (tt0) REVERT: DI 233 ARG cc_start: 0.8858 (OUTLIER) cc_final: 0.5561 (tmt90) REVERT: DI 237 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.8498 (ttt90) REVERT: DL 135 ASP cc_start: 0.7913 (t0) cc_final: 0.7663 (t0) REVERT: DL 136 MET cc_start: 0.9114 (mmm) cc_final: 0.8734 (mmm) REVERT: DL 156 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7562 (mt-10) REVERT: DL 218 TYR cc_start: 0.9005 (t80) cc_final: 0.8697 (t80) REVERT: DL 226 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8486 (mm-30) REVERT: DM 84 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8464 (tp) REVERT: DM 237 ASP cc_start: 0.7696 (t0) cc_final: 0.7232 (t0) REVERT: DN 16 ASP cc_start: 0.8414 (OUTLIER) cc_final: 0.8156 (p0) REVERT: DN 141 MET cc_start: 0.8276 (OUTLIER) cc_final: 0.7981 (ptp) REVERT: DN 197 MET cc_start: 0.8922 (ttp) cc_final: 0.8663 (ttp) REVERT: DN 258 ASP cc_start: 0.8884 (t70) cc_final: 0.8212 (t0) REVERT: DO 186 MET cc_start: 0.8934 (mmm) cc_final: 0.8709 (mmm) REVERT: DO 239 LYS cc_start: 0.9281 (ptpt) cc_final: 0.9044 (ptpp) REVERT: DP 20 MET cc_start: 0.9175 (mtp) cc_final: 0.8829 (mtt) REVERT: DP 119 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8384 (tp) REVERT: DQ 233 TYR cc_start: 0.9172 (m-80) cc_final: 0.8526 (m-80) REVERT: DR 78 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.8167 (ptt180) REVERT: DR 101 VAL cc_start: 0.8973 (OUTLIER) cc_final: 0.8713 (t) REVERT: DS 73 LYS cc_start: 0.8516 (OUTLIER) cc_final: 0.8225 (pptt) REVERT: DS 85 ASP cc_start: 0.7902 (t0) cc_final: 0.7578 (t0) REVERT: DS 108 ASN cc_start: 0.8820 (OUTLIER) cc_final: 0.8614 (p0) REVERT: DU 59 ASP cc_start: 0.7875 (p0) cc_final: 0.6705 (p0) REVERT: DU 73 ARG cc_start: 0.7894 (OUTLIER) cc_final: 0.7202 (pmt-80) REVERT: DU 108 ASP cc_start: 0.8033 (p0) cc_final: 0.7635 (p0) REVERT: DU 122 ASN cc_start: 0.9032 (OUTLIER) cc_final: 0.8773 (p0) REVERT: DU 161 ILE cc_start: 0.9093 (OUTLIER) cc_final: 0.8754 (mm) REVERT: DU 165 ASP cc_start: 0.8456 (OUTLIER) cc_final: 0.8033 (p0) REVERT: DU 176 ARG cc_start: 0.7036 (OUTLIER) cc_final: 0.6631 (ptt-90) REVERT: DZ 17 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8520 (tt) REVERT: DZ 20 ARG cc_start: 0.8798 (OUTLIER) cc_final: 0.8458 (ptt90) REVERT: DZ 27 MET cc_start: 0.8955 (ptt) cc_final: 0.8733 (ptt) REVERT: DZ 58 ASP cc_start: 0.8296 (t0) cc_final: 0.8010 (t0) REVERT: DZ 63 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8342 (mp) REVERT: Da 15 CYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8521 (m) REVERT: Da 20 ARG cc_start: 0.9098 (OUTLIER) cc_final: 0.8580 (ptp90) REVERT: Da 25 ARG cc_start: 0.8998 (OUTLIER) cc_final: 0.8716 (tmt170) REVERT: Da 63 MET cc_start: 0.9015 (mtp) cc_final: 0.8575 (mtp) REVERT: CE 16 TYR cc_start: 0.9278 (OUTLIER) cc_final: 0.8306 (t80) REVERT: CE 83 MET cc_start: 0.8165 (OUTLIER) cc_final: 0.7829 (mpp) REVERT: CE 141 GLN cc_start: 0.8448 (tt0) cc_final: 0.8176 (tt0) REVERT: CE 143 ASN cc_start: 0.8681 (m-40) cc_final: 0.8241 (m-40) REVERT: CE 243 CYS cc_start: 0.8941 (m) cc_final: 0.8619 (m) REVERT: CE 316 MET cc_start: 0.8517 (tpp) cc_final: 0.8149 (mmm) REVERT: CE 378 GLU cc_start: 0.7925 (pt0) cc_final: 0.7538 (pp20) REVERT: CF 32 ASN cc_start: 0.8772 (m-40) cc_final: 0.8539 (m-40) REVERT: CF 39 ILE cc_start: 0.9339 (OUTLIER) cc_final: 0.9053 (tt) REVERT: CF 61 TYR cc_start: 0.8910 (m-80) cc_final: 0.8675 (m-10) REVERT: CF 80 ASP cc_start: 0.8609 (m-30) cc_final: 0.8138 (m-30) REVERT: CH 67 MET cc_start: 0.9318 (tpp) cc_final: 0.8770 (tpt) REVERT: CH 154 ASP cc_start: 0.7890 (OUTLIER) cc_final: 0.7446 (p0) REVERT: CH 167 LYS cc_start: 0.9127 (mmtm) cc_final: 0.8906 (mptt) REVERT: CH 254 ILE cc_start: 0.9387 (OUTLIER) cc_final: 0.8860 (mm) REVERT: CH 259 ASP cc_start: 0.7746 (t0) cc_final: 0.7251 (t0) REVERT: CI 214 GLU cc_start: 0.8613 (tm-30) cc_final: 0.8013 (tm-30) REVERT: CI 238 LYS cc_start: 0.8887 (mmtp) cc_final: 0.8603 (mmtt) REVERT: CI 262 ASP cc_start: 0.8808 (m-30) cc_final: 0.8608 (m-30) REVERT: CK 153 ASP cc_start: 0.8807 (OUTLIER) cc_final: 0.8512 (p0) REVERT: CK 280 ARG cc_start: 0.9063 (OUTLIER) cc_final: 0.8631 (mtt180) REVERT: CK 309 ASP cc_start: 0.8232 (p0) cc_final: 0.8010 (p0) REVERT: CL 92 TYR cc_start: 0.8259 (t80) cc_final: 0.8051 (t80) REVERT: CL 103 MET cc_start: 0.8597 (mmt) cc_final: 0.8155 (mmt) REVERT: CL 133 LYS cc_start: 0.8980 (OUTLIER) cc_final: 0.8739 (mttp) REVERT: CO 304 ASP cc_start: 0.8584 (OUTLIER) cc_final: 0.8195 (p0) REVERT: CO 311 ILE cc_start: 0.9000 (OUTLIER) cc_final: 0.8744 (mm) REVERT: CP 61 LEU cc_start: 0.9708 (OUTLIER) cc_final: 0.9414 (mm) REVERT: CP 97 ASP cc_start: 0.9118 (m-30) cc_final: 0.8795 (m-30) REVERT: CR 53 GLN cc_start: 0.9098 (mm-40) cc_final: 0.8678 (mm-40) REVERT: CR 73 ASP cc_start: 0.8382 (m-30) cc_final: 0.8153 (m-30) REVERT: CR 84 ARG cc_start: 0.9387 (OUTLIER) cc_final: 0.9009 (mtp-110) REVERT: CR 298 ASN cc_start: 0.7495 (t0) cc_final: 0.7108 (t0) REVERT: CU 148 ASN cc_start: 0.7291 (OUTLIER) cc_final: 0.6996 (m-40) REVERT: CZ 321 MET cc_start: 0.7686 (tpp) cc_final: 0.7396 (tpp) REVERT: CZ 323 ASP cc_start: 0.7692 (t0) cc_final: 0.7361 (t0) REVERT: Ca 363 ARG cc_start: 0.9039 (mtt90) cc_final: 0.8771 (mtt90) REVERT: Ca 443 MET cc_start: 0.8842 (ttm) cc_final: 0.8200 (ttt) REVERT: Cd 13 ARG cc_start: 0.8233 (OUTLIER) cc_final: 0.7981 (mtm180) REVERT: Cd 84 LYS cc_start: 0.9140 (OUTLIER) cc_final: 0.8883 (pttt) REVERT: Cd 95 MET cc_start: 0.8931 (ttp) cc_final: 0.8539 (mtp) REVERT: Cd 113 GLN cc_start: 0.9146 (tm-30) cc_final: 0.8730 (tm-30) REVERT: Cd 183 MET cc_start: 0.8898 (tpp) cc_final: 0.8610 (tpt) REVERT: Cd 219 HIS cc_start: 0.8511 (OUTLIER) cc_final: 0.7647 (p-80) REVERT: Cm 95 MET cc_start: 0.8279 (OUTLIER) cc_final: 0.7094 (mmm) REVERT: Cm 128 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.7983 (mtt180) REVERT: Cm 164 HIS cc_start: 0.8997 (OUTLIER) cc_final: 0.7675 (p-80) REVERT: Cn 245 LYS cc_start: 0.8357 (mttt) cc_final: 0.8068 (mtpt) REVERT: Cp 166 ARG cc_start: 0.7367 (OUTLIER) cc_final: 0.6035 (ptp90) REVERT: Cq 26 MET cc_start: 0.7579 (mtm) cc_final: 0.7116 (mmm) REVERT: Cq 75 ASP cc_start: 0.8601 (m-30) cc_final: 0.8312 (m-30) REVERT: Cq 79 MET cc_start: 0.8617 (OUTLIER) cc_final: 0.8074 (ttp) REVERT: Cq 86 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.8038 (ttp80) REVERT: Cq 165 ASP cc_start: 0.6950 (t70) cc_final: 0.6697 (t0) REVERT: Cq 252 GLU cc_start: 0.8634 (tt0) cc_final: 0.8384 (tt0) REVERT: Cr 10 ARG cc_start: 0.7119 (OUTLIER) cc_final: 0.6749 (tpm170) REVERT: Cr 53 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7772 (mp0) REVERT: Cr 56 MET cc_start: 0.7550 (ppp) cc_final: 0.7210 (ppp) REVERT: Cr 168 MET cc_start: 0.8718 (mmm) cc_final: 0.8390 (mmm) REVERT: Cv 91 ARG cc_start: 0.9070 (OUTLIER) cc_final: 0.7844 (mtp-110) REVERT: Cv 107 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8469 (pp) REVERT: Cv 210 ASP cc_start: 0.8531 (OUTLIER) cc_final: 0.7954 (m-30) REVERT: Cv 367 ASP cc_start: 0.8609 (OUTLIER) cc_final: 0.8396 (m-30) REVERT: Cv 521 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8264 (tt) REVERT: Cv 638 VAL cc_start: 0.8839 (OUTLIER) cc_final: 0.8573 (m) outliers start: 571 outliers final: 377 residues processed: 1681 average time/residue: 0.9583 time to fit residues: 2747.0403 Evaluate side-chains 1588 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 436 poor density : 1152 time to evaluate : 8.453 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 76 ARG Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 124 SER Chi-restraints excluded: chain DA residue 158 LEU Chi-restraints excluded: chain DA residue 165 ARG Chi-restraints excluded: chain DA residue 227 ILE Chi-restraints excluded: chain DA residue 230 PHE Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 266 VAL Chi-restraints excluded: chain DA residue 408 LEU Chi-restraints excluded: chain DA residue 412 THR Chi-restraints excluded: chain DA residue 432 THR Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 503 SER Chi-restraints excluded: chain DA residue 579 ASP Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 638 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 683 MET Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 711 ILE Chi-restraints excluded: chain DA residue 745 SER Chi-restraints excluded: chain DA residue 757 VAL Chi-restraints excluded: chain DA residue 783 VAL Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 932 ASP Chi-restraints excluded: chain DA residue 934 GLU Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 958 SER Chi-restraints excluded: chain DA residue 971 GLU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 990 VAL Chi-restraints excluded: chain DA residue 997 ASP Chi-restraints excluded: chain DA residue 999 SER Chi-restraints excluded: chain DA residue 1019 ARG Chi-restraints excluded: chain DA residue 1036 HIS Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1051 ASN Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1097 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1152 HIS Chi-restraints excluded: chain DA residue 1411 THR Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1433 ASP Chi-restraints excluded: chain DA residue 1456 GLN Chi-restraints excluded: chain DA residue 1503 VAL Chi-restraints excluded: chain DA residue 1569 GLU Chi-restraints excluded: chain DA residue 1605 ARG Chi-restraints excluded: chain DD residue 12 SER Chi-restraints excluded: chain DD residue 22 ASP Chi-restraints excluded: chain DD residue 24 SER Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 82 ASN Chi-restraints excluded: chain DD residue 94 LYS Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 200 MET Chi-restraints excluded: chain DD residue 237 THR Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 331 GLU Chi-restraints excluded: chain DD residue 338 VAL Chi-restraints excluded: chain DD residue 372 VAL Chi-restraints excluded: chain DD residue 394 LYS Chi-restraints excluded: chain DD residue 402 GLN Chi-restraints excluded: chain DD residue 426 ASP Chi-restraints excluded: chain DD residue 447 VAL Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 650 THR Chi-restraints excluded: chain DD residue 752 PHE Chi-restraints excluded: chain DD residue 773 MET Chi-restraints excluded: chain DD residue 812 TYR Chi-restraints excluded: chain DI residue 29 SER Chi-restraints excluded: chain DI residue 65 MET Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 191 VAL Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 237 ARG Chi-restraints excluded: chain DI residue 328 VAL Chi-restraints excluded: chain DI residue 334 ILE Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 349 THR Chi-restraints excluded: chain DI residue 393 THR Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 140 LEU Chi-restraints excluded: chain DL residue 158 THR Chi-restraints excluded: chain DL residue 216 GLU Chi-restraints excluded: chain DL residue 243 LEU Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 64 THR Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 121 LEU Chi-restraints excluded: chain DM residue 128 ILE Chi-restraints excluded: chain DM residue 131 ASN Chi-restraints excluded: chain DM residue 164 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DM residue 253 LYS Chi-restraints excluded: chain DM residue 263 VAL Chi-restraints excluded: chain DN residue 16 ASP Chi-restraints excluded: chain DN residue 17 MET Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 47 VAL Chi-restraints excluded: chain DN residue 65 THR Chi-restraints excluded: chain DN residue 69 VAL Chi-restraints excluded: chain DN residue 141 MET Chi-restraints excluded: chain DN residue 152 LEU Chi-restraints excluded: chain DN residue 207 VAL Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DN residue 288 PHE Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 102 SER Chi-restraints excluded: chain DO residue 123 LEU Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 135 THR Chi-restraints excluded: chain DO residue 163 ARG Chi-restraints excluded: chain DO residue 209 ARG Chi-restraints excluded: chain DO residue 211 GLU Chi-restraints excluded: chain DO residue 254 ASP Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DO residue 270 THR Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 37 GLN Chi-restraints excluded: chain DP residue 59 THR Chi-restraints excluded: chain DP residue 119 LEU Chi-restraints excluded: chain DP residue 153 VAL Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 50 THR Chi-restraints excluded: chain DQ residue 100 HIS Chi-restraints excluded: chain DQ residue 149 GLN Chi-restraints excluded: chain DQ residue 229 LEU Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 78 ARG Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 99 ASN Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 73 LYS Chi-restraints excluded: chain DS residue 108 ASN Chi-restraints excluded: chain DS residue 115 TYR Chi-restraints excluded: chain DS residue 140 VAL Chi-restraints excluded: chain DS residue 158 ASP Chi-restraints excluded: chain DS residue 199 THR Chi-restraints excluded: chain DS residue 234 LEU Chi-restraints excluded: chain DU residue 46 THR Chi-restraints excluded: chain DU residue 73 ARG Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 118 VAL Chi-restraints excluded: chain DU residue 122 ASN Chi-restraints excluded: chain DU residue 146 THR Chi-restraints excluded: chain DU residue 161 ILE Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 176 ARG Chi-restraints excluded: chain DU residue 180 VAL Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 20 ARG Chi-restraints excluded: chain DZ residue 61 SER Chi-restraints excluded: chain DZ residue 62 ASP Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain DZ residue 74 MET Chi-restraints excluded: chain Da residue 15 CYS Chi-restraints excluded: chain Da residue 20 ARG Chi-restraints excluded: chain Da residue 24 MET Chi-restraints excluded: chain Da residue 25 ARG Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 83 MET Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 233 VAL Chi-restraints excluded: chain CE residue 259 THR Chi-restraints excluded: chain CE residue 307 ILE Chi-restraints excluded: chain CE residue 364 ARG Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 39 ILE Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 104 ILE Chi-restraints excluded: chain CF residue 135 SER Chi-restraints excluded: chain CF residue 140 THR Chi-restraints excluded: chain CF residue 155 SER Chi-restraints excluded: chain CH residue 11 LYS Chi-restraints excluded: chain CH residue 78 SER Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 134 VAL Chi-restraints excluded: chain CH residue 152 ILE Chi-restraints excluded: chain CH residue 154 ASP Chi-restraints excluded: chain CH residue 177 GLU Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 254 ILE Chi-restraints excluded: chain CH residue 273 ILE Chi-restraints excluded: chain CI residue 105 THR Chi-restraints excluded: chain CI residue 218 ARG Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 222 THR Chi-restraints excluded: chain CI residue 240 ASN Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CI residue 280 LYS Chi-restraints excluded: chain CK residue 98 LEU Chi-restraints excluded: chain CK residue 109 VAL Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 153 ASP Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 240 THR Chi-restraints excluded: chain CK residue 276 GLU Chi-restraints excluded: chain CK residue 280 ARG Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 91 LEU Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 117 SER Chi-restraints excluded: chain CL residue 118 LEU Chi-restraints excluded: chain CL residue 121 ILE Chi-restraints excluded: chain CL residue 133 LYS Chi-restraints excluded: chain CL residue 139 VAL Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 112 LYS Chi-restraints excluded: chain CO residue 127 THR Chi-restraints excluded: chain CO residue 162 THR Chi-restraints excluded: chain CO residue 183 ASP Chi-restraints excluded: chain CO residue 209 GLU Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 244 HIS Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 247 ILE Chi-restraints excluded: chain CO residue 285 ASP Chi-restraints excluded: chain CO residue 304 ASP Chi-restraints excluded: chain CO residue 311 ILE Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 50 THR Chi-restraints excluded: chain CP residue 61 LEU Chi-restraints excluded: chain CP residue 96 ILE Chi-restraints excluded: chain CP residue 110 LEU Chi-restraints excluded: chain CP residue 152 ASN Chi-restraints excluded: chain CP residue 170 SER Chi-restraints excluded: chain CP residue 174 THR Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 67 LEU Chi-restraints excluded: chain CQ residue 74 MET Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 125 SER Chi-restraints excluded: chain CQ residue 127 THR Chi-restraints excluded: chain CQ residue 136 ASP Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 30 LEU Chi-restraints excluded: chain CR residue 84 ARG Chi-restraints excluded: chain CR residue 96 GLN Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 235 SER Chi-restraints excluded: chain CR residue 243 THR Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CR residue 305 THR Chi-restraints excluded: chain CR residue 315 LEU Chi-restraints excluded: chain CU residue 26 SER Chi-restraints excluded: chain CU residue 32 HIS Chi-restraints excluded: chain CU residue 144 ASN Chi-restraints excluded: chain CU residue 148 ASN Chi-restraints excluded: chain CU residue 155 SER Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 169 ASN Chi-restraints excluded: chain CU residue 178 MET Chi-restraints excluded: chain CZ residue 234 ILE Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 260 MET Chi-restraints excluded: chain CZ residue 269 GLN Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 281 VAL Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 53 SER Chi-restraints excluded: chain Ca residue 171 THR Chi-restraints excluded: chain Ca residue 179 LEU Chi-restraints excluded: chain Ca residue 181 GLU Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 234 LYS Chi-restraints excluded: chain Ca residue 280 GLU Chi-restraints excluded: chain Ca residue 297 LEU Chi-restraints excluded: chain Ca residue 376 VAL Chi-restraints excluded: chain Ca residue 380 ASP Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 472 VAL Chi-restraints excluded: chain Ca residue 497 TRP Chi-restraints excluded: chain Ca residue 514 THR Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 543 VAL Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 585 GLN Chi-restraints excluded: chain Cb residue 22 ASP Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 71 LEU Chi-restraints excluded: chain Cb residue 104 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 146 VAL Chi-restraints excluded: chain Cb residue 220 ILE Chi-restraints excluded: chain Cb residue 278 THR Chi-restraints excluded: chain Cd residue 13 ARG Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 104 GLU Chi-restraints excluded: chain Cd residue 116 LYS Chi-restraints excluded: chain Cd residue 120 LEU Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 164 LEU Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 212 THR Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 222 SER Chi-restraints excluded: chain Cd residue 260 THR Chi-restraints excluded: chain Cd residue 277 VAL Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 66 LEU Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 77 LEU Chi-restraints excluded: chain Cj residue 80 LEU Chi-restraints excluded: chain Cj residue 94 ILE Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cj residue 202 HIS Chi-restraints excluded: chain Cm residue 24 SER Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 88 SER Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 94 THR Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 114 THR Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 128 ARG Chi-restraints excluded: chain Cm residue 148 ILE Chi-restraints excluded: chain Cm residue 162 ARG Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cm residue 179 ARG Chi-restraints excluded: chain Cm residue 202 THR Chi-restraints excluded: chain Cn residue 199 ILE Chi-restraints excluded: chain Cn residue 212 THR Chi-restraints excluded: chain Cn residue 217 VAL Chi-restraints excluded: chain Cn residue 250 VAL Chi-restraints excluded: chain Cp residue 100 MET Chi-restraints excluded: chain Cp residue 125 GLU Chi-restraints excluded: chain Cp residue 143 ILE Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 79 MET Chi-restraints excluded: chain Cq residue 86 ARG Chi-restraints excluded: chain Cq residue 96 THR Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 195 VAL Chi-restraints excluded: chain Cq residue 212 ASP Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cq residue 250 LEU Chi-restraints excluded: chain Cr residue 10 ARG Chi-restraints excluded: chain Cr residue 18 LEU Chi-restraints excluded: chain Cr residue 53 GLU Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 156 GLN Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cr residue 184 VAL Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 91 ARG Chi-restraints excluded: chain Cv residue 107 LEU Chi-restraints excluded: chain Cv residue 160 VAL Chi-restraints excluded: chain Cv residue 192 LEU Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 210 ASP Chi-restraints excluded: chain Cv residue 211 ASN Chi-restraints excluded: chain Cv residue 266 CYS Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 334 LEU Chi-restraints excluded: chain Cv residue 367 ASP Chi-restraints excluded: chain Cv residue 399 VAL Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 434 SER Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 561 SER Chi-restraints excluded: chain Cv residue 596 SER Chi-restraints excluded: chain Cv residue 612 THR Chi-restraints excluded: chain Cv residue 618 ILE Chi-restraints excluded: chain Cv residue 630 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 678 HIS Chi-restraints excluded: chain Cv residue 795 GLU Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 859 VAL Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 916 ARG Chi-restraints excluded: chain Cv residue 960 GLN Chi-restraints excluded: chain Cv residue 969 ASP Chi-restraints excluded: chain Cv residue 987 SER Chi-restraints excluded: chain Cv residue 988 ASN Chi-restraints excluded: chain Cv residue 1022 LEU Chi-restraints excluded: chain Cv residue 1112 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 921 optimal weight: 6.9990 chunk 628 optimal weight: 0.7980 chunk 16 optimal weight: 4.9990 chunk 824 optimal weight: 1.9990 chunk 456 optimal weight: 4.9990 chunk 944 optimal weight: 9.9990 chunk 765 optimal weight: 2.9990 chunk 1 optimal weight: 0.9980 chunk 565 optimal weight: 0.9990 chunk 993 optimal weight: 0.9990 chunk 279 optimal weight: 2.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 882 GLN ** DA1506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 402 GLN ** DD 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DI 30 GLN ** DI 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DM 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DP 105 GLN ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DP 191 GLN DR 39 GLN ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DU 122 ASN DU 123 GLN DZ 39 ASN ** CH 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CH 211 GLN ** CH 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CI 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CO 281 HIS CP 152 ASN ** CQ 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CR 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 248 GLN ** CZ 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ca 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cb 62 ASN ** Cb 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cd 208 HIS Cm 41 ASN ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cn 192 ASN ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 211 ASN ** Cv 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN ** Cv1003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8505 moved from start: 0.3033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 104260 Z= 0.193 Angle : 0.574 14.065 143272 Z= 0.298 Chirality : 0.041 0.369 15425 Planarity : 0.005 0.095 16923 Dihedral : 16.511 179.609 19996 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 11.09 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.86 % Favored : 96.03 % Rotamer: Outliers : 4.49 % Allowed : 17.23 % Favored : 78.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.22 (0.08), residues: 10893 helix: 0.77 (0.08), residues: 4611 sheet: -0.76 (0.19), residues: 706 loop : -0.81 (0.08), residues: 5576 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRPCv 519 HIS 0.023 0.001 HISCv 678 PHE 0.023 0.001 PHECq 77 TYR 0.028 0.001 TYRDL 214 ARG 0.009 0.000 ARGCv 736 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1731 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 1304 time to evaluate : 8.389 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 TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 79 LEU cc_start: 0.8956 (OUTLIER) cc_final: 0.8721 (pp) REVERT: DA 146 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9095 (tt) REVERT: DA 254 PHE cc_start: 0.7863 (OUTLIER) cc_final: 0.7205 (p90) REVERT: DA 257 THR cc_start: 0.8647 (OUTLIER) cc_final: 0.8402 (m) REVERT: DA 962 SER cc_start: 0.8776 (m) cc_final: 0.8400 (p) REVERT: DA 1456 GLN cc_start: 0.7082 (OUTLIER) cc_final: 0.6720 (mm110) REVERT: DA 1466 TYR cc_start: 0.6511 (m-10) cc_final: 0.6198 (m-10) REVERT: DA 1650 MET cc_start: 0.7423 (mmm) cc_final: 0.7012 (tpp) REVERT: DD 40 MET cc_start: 0.9074 (mtp) cc_final: 0.8870 (mtt) REVERT: DD 42 MET cc_start: 0.8719 (mmm) cc_final: 0.8394 (mmm) REVERT: DD 90 MET cc_start: 0.9187 (ttt) cc_final: 0.8962 (ttt) REVERT: DD 92 MET cc_start: 0.9178 (mtp) cc_final: 0.8802 (mtm) REVERT: DD 112 LYS cc_start: 0.9194 (mttt) cc_final: 0.8351 (mtpt) REVERT: DD 146 ARG cc_start: 0.8574 (OUTLIER) cc_final: 0.8012 (mpt-90) REVERT: DD 269 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8682 (tttt) REVERT: DD 435 ASP cc_start: 0.7859 (m-30) cc_final: 0.7638 (m-30) REVERT: DD 562 MET cc_start: 0.8651 (mtp) cc_final: 0.8103 (mtm) REVERT: DD 649 GLN cc_start: 0.8813 (mt0) cc_final: 0.8212 (mt0) REVERT: DD 739 GLU cc_start: 0.8333 (mp0) cc_final: 0.7860 (mp0) REVERT: DI 79 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9064 (mt) REVERT: DI 82 GLU cc_start: 0.8108 (pt0) cc_final: 0.7907 (mt-10) REVERT: DI 88 GLN cc_start: 0.8638 (tm-30) cc_final: 0.8371 (tt0) REVERT: DI 147 ASP cc_start: 0.8184 (m-30) cc_final: 0.7984 (m-30) REVERT: DI 233 ARG cc_start: 0.8886 (OUTLIER) cc_final: 0.5728 (tmt90) REVERT: DI 237 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.8468 (ttt90) REVERT: DI 285 GLN cc_start: 0.8162 (tt0) cc_final: 0.7711 (tt0) REVERT: DL 135 ASP cc_start: 0.7915 (t0) cc_final: 0.7608 (t0) REVERT: DL 136 MET cc_start: 0.9055 (mmm) cc_final: 0.8707 (mmm) REVERT: DL 218 TYR cc_start: 0.8925 (t80) cc_final: 0.8618 (t80) REVERT: DM 84 LEU cc_start: 0.8825 (OUTLIER) cc_final: 0.8375 (tp) REVERT: DM 237 ASP cc_start: 0.7350 (t0) cc_final: 0.6834 (t0) REVERT: DM 253 LYS cc_start: 0.9189 (OUTLIER) cc_final: 0.8841 (tttm) REVERT: DN 141 MET cc_start: 0.8242 (OUTLIER) cc_final: 0.8038 (ptp) REVERT: DN 250 TYR cc_start: 0.9190 (m-80) cc_final: 0.8792 (m-80) REVERT: DN 258 ASP cc_start: 0.8714 (t70) cc_final: 0.8004 (t0) REVERT: DO 186 MET cc_start: 0.8856 (mmm) cc_final: 0.8620 (mmm) REVERT: DO 239 LYS cc_start: 0.9270 (ptpt) cc_final: 0.9032 (ptpp) REVERT: DO 255 ARG cc_start: 0.8476 (OUTLIER) cc_final: 0.7329 (ppp80) REVERT: DP 20 MET cc_start: 0.9093 (mtp) cc_final: 0.8878 (mtt) REVERT: DQ 140 GLU cc_start: 0.7521 (OUTLIER) cc_final: 0.7314 (mp0) REVERT: DQ 233 TYR cc_start: 0.9049 (m-80) cc_final: 0.8424 (m-80) REVERT: DR 101 VAL cc_start: 0.8888 (OUTLIER) cc_final: 0.8450 (t) REVERT: DR 188 LYS cc_start: 0.8566 (OUTLIER) cc_final: 0.8216 (tttt) REVERT: DS 85 ASP cc_start: 0.7660 (t0) cc_final: 0.7427 (t0) REVERT: DU 59 ASP cc_start: 0.7842 (p0) cc_final: 0.6710 (p0) REVERT: DU 73 ARG cc_start: 0.7947 (OUTLIER) cc_final: 0.7269 (pmt-80) REVERT: DU 161 ILE cc_start: 0.9022 (OUTLIER) cc_final: 0.8697 (mm) REVERT: DU 165 ASP cc_start: 0.8298 (OUTLIER) cc_final: 0.7875 (p0) REVERT: DU 176 ARG cc_start: 0.7083 (OUTLIER) cc_final: 0.6690 (ptt-90) REVERT: DU 207 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.7939 (ptt90) REVERT: DZ 16 GLU cc_start: 0.7522 (pp20) cc_final: 0.7162 (pp20) REVERT: DZ 17 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8547 (tt) REVERT: DZ 59 ASN cc_start: 0.9133 (m-40) cc_final: 0.8726 (t0) REVERT: DZ 63 LEU cc_start: 0.8608 (OUTLIER) cc_final: 0.8038 (mt) REVERT: Da 63 MET cc_start: 0.9069 (mtp) cc_final: 0.8671 (mtp) REVERT: CE 16 TYR cc_start: 0.9262 (OUTLIER) cc_final: 0.8149 (t80) REVERT: CE 60 TYR cc_start: 0.8673 (m-80) cc_final: 0.8449 (m-80) REVERT: CE 84 ASP cc_start: 0.7824 (OUTLIER) cc_final: 0.7489 (p0) REVERT: CE 141 GLN cc_start: 0.8435 (tt0) cc_final: 0.8187 (tt0) REVERT: CE 143 ASN cc_start: 0.8689 (m-40) cc_final: 0.8211 (m-40) REVERT: CE 243 CYS cc_start: 0.8901 (m) cc_final: 0.8596 (m) REVERT: CE 248 GLN cc_start: 0.8808 (mt0) cc_final: 0.8599 (mt0) REVERT: CE 378 GLU cc_start: 0.7747 (pt0) cc_final: 0.7447 (pp20) REVERT: CF 32 ASN cc_start: 0.8704 (m-40) cc_final: 0.8415 (m110) REVERT: CF 39 ILE cc_start: 0.9302 (OUTLIER) cc_final: 0.8972 (tt) REVERT: CF 56 ASN cc_start: 0.7958 (m-40) cc_final: 0.7507 (m-40) REVERT: CF 80 ASP cc_start: 0.8478 (m-30) cc_final: 0.8071 (m-30) REVERT: CH 67 MET cc_start: 0.9122 (tpp) cc_final: 0.8622 (tpt) REVERT: CH 145 GLU cc_start: 0.8565 (mp0) cc_final: 0.8306 (mp0) REVERT: CH 154 ASP cc_start: 0.7744 (OUTLIER) cc_final: 0.7352 (p0) REVERT: CH 167 LYS cc_start: 0.9193 (mmtm) cc_final: 0.8945 (mptt) REVERT: CH 254 ILE cc_start: 0.9173 (OUTLIER) cc_final: 0.8959 (mp) REVERT: CH 259 ASP cc_start: 0.7645 (t0) cc_final: 0.7214 (t0) REVERT: CI 214 GLU cc_start: 0.8526 (tm-30) cc_final: 0.7972 (tm-30) REVERT: CI 215 TRP cc_start: 0.9039 (t60) cc_final: 0.8753 (t60) REVERT: CI 238 LYS cc_start: 0.8828 (mmtp) cc_final: 0.8624 (mmtt) REVERT: CK 70 ILE cc_start: 0.7770 (mm) cc_final: 0.7452 (pt) REVERT: CK 200 ARG cc_start: 0.9348 (OUTLIER) cc_final: 0.9099 (mtt-85) REVERT: CK 280 ARG cc_start: 0.8971 (OUTLIER) cc_final: 0.8699 (mtt180) REVERT: CK 309 ASP cc_start: 0.8040 (p0) cc_final: 0.7744 (p0) REVERT: CL 103 MET cc_start: 0.8610 (mmt) cc_final: 0.8200 (mmt) REVERT: CL 133 LYS cc_start: 0.8886 (OUTLIER) cc_final: 0.8476 (mttt) REVERT: CO 120 TYR cc_start: 0.7965 (OUTLIER) cc_final: 0.7104 (p90) REVERT: CO 193 MET cc_start: 0.9035 (mmt) cc_final: 0.8709 (mmp) REVERT: CO 282 ASP cc_start: 0.8147 (t0) cc_final: 0.7714 (t0) REVERT: CO 304 ASP cc_start: 0.8585 (OUTLIER) cc_final: 0.8273 (p0) REVERT: CO 311 ILE cc_start: 0.8904 (OUTLIER) cc_final: 0.8636 (mm) REVERT: CP 61 LEU cc_start: 0.9624 (OUTLIER) cc_final: 0.9261 (mm) REVERT: CP 97 ASP cc_start: 0.9099 (m-30) cc_final: 0.8819 (m-30) REVERT: CQ 32 LYS cc_start: 0.8690 (tttm) cc_final: 0.8313 (ttpt) REVERT: CQ 170 GLU cc_start: 0.8547 (tp30) cc_final: 0.8104 (tp30) REVERT: CR 34 ASP cc_start: 0.8537 (t0) cc_final: 0.8254 (t0) REVERT: CR 53 GLN cc_start: 0.9106 (mm-40) cc_final: 0.8776 (mm-40) REVERT: CR 73 ASP cc_start: 0.8428 (m-30) cc_final: 0.8209 (m-30) REVERT: CR 84 ARG cc_start: 0.9335 (OUTLIER) cc_final: 0.8945 (mtp-110) REVERT: CR 298 ASN cc_start: 0.7270 (t0) cc_final: 0.6860 (t0) REVERT: CU 47 GLU cc_start: 0.6973 (tp30) cc_final: 0.6737 (tp30) REVERT: CU 58 ASP cc_start: 0.8582 (t70) cc_final: 0.8331 (t70) REVERT: CZ 277 PHE cc_start: 0.7232 (OUTLIER) cc_final: 0.6918 (p90) REVERT: CZ 321 MET cc_start: 0.7490 (tpp) cc_final: 0.7178 (tpp) REVERT: CZ 323 ASP cc_start: 0.7686 (t0) cc_final: 0.7345 (t0) REVERT: Ca 181 GLU cc_start: 0.8400 (OUTLIER) cc_final: 0.7719 (pt0) REVERT: Ca 232 GLN cc_start: 0.8561 (OUTLIER) cc_final: 0.7719 (mp10) REVERT: Ca 287 LEU cc_start: 0.8961 (mt) cc_final: 0.8723 (mt) REVERT: Cb 158 LYS cc_start: 0.9101 (ptpp) cc_final: 0.8859 (mtpp) REVERT: Cd 13 ARG cc_start: 0.8160 (OUTLIER) cc_final: 0.7506 (ptm-80) REVERT: Cd 84 LYS cc_start: 0.9024 (OUTLIER) cc_final: 0.8792 (tttt) REVERT: Cd 95 MET cc_start: 0.8753 (ttp) cc_final: 0.8493 (mtp) REVERT: Cd 183 MET cc_start: 0.8838 (tpp) cc_final: 0.8537 (tpt) REVERT: Cd 219 HIS cc_start: 0.8502 (OUTLIER) cc_final: 0.7788 (p-80) REVERT: Cj 64 GLN cc_start: 0.6906 (tm-30) cc_final: 0.6690 (tm-30) REVERT: Cm 79 PHE cc_start: 0.8717 (p90) cc_final: 0.8320 (p90) REVERT: Cm 95 MET cc_start: 0.8176 (OUTLIER) cc_final: 0.6907 (mmm) REVERT: Cm 128 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.7846 (mtt180) REVERT: Cm 164 HIS cc_start: 0.8618 (OUTLIER) cc_final: 0.7447 (p-80) REVERT: Cn 245 LYS cc_start: 0.8307 (mttt) cc_final: 0.7998 (mtpt) REVERT: Cp 166 ARG cc_start: 0.7239 (OUTLIER) cc_final: 0.5928 (ptp90) REVERT: Cq 26 MET cc_start: 0.7655 (mtm) cc_final: 0.7119 (mmm) REVERT: Cq 75 ASP cc_start: 0.8517 (m-30) cc_final: 0.8227 (m-30) REVERT: Cq 86 ARG cc_start: 0.8519 (OUTLIER) cc_final: 0.8149 (ttp80) REVERT: Cq 165 ASP cc_start: 0.6971 (t70) cc_final: 0.6703 (t0) REVERT: Cq 252 GLU cc_start: 0.8579 (tm-30) cc_final: 0.8347 (tt0) REVERT: Cr 53 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.7703 (mp0) REVERT: Cr 56 MET cc_start: 0.7307 (ppp) cc_final: 0.7005 (ppp) REVERT: Cr 97 ASP cc_start: 0.6843 (p0) cc_final: 0.6591 (p0) REVERT: Cr 119 ARG cc_start: 0.8760 (OUTLIER) cc_final: 0.8170 (mtm110) REVERT: Cr 168 MET cc_start: 0.8696 (mmm) cc_final: 0.8440 (mmm) REVERT: Cv 107 LEU cc_start: 0.8517 (OUTLIER) cc_final: 0.8121 (pp) REVERT: Cv 208 LYS cc_start: 0.8737 (OUTLIER) cc_final: 0.8255 (mtmm) REVERT: Cv 235 MET cc_start: 0.8119 (OUTLIER) cc_final: 0.7495 (ttt) REVERT: Cv 277 GLU cc_start: 0.8118 (tm-30) cc_final: 0.7862 (tm-30) REVERT: Cv 367 ASP cc_start: 0.8506 (OUTLIER) cc_final: 0.8209 (m-30) REVERT: Cv 439 ASP cc_start: 0.7989 (p0) cc_final: 0.7781 (p0) REVERT: Cv 504 GLU cc_start: 0.8191 (pp20) cc_final: 0.7983 (pp20) REVERT: Cv 521 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8213 (tt) REVERT: Cv 553 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.8136 (tt0) REVERT: Cv 638 VAL cc_start: 0.8675 (OUTLIER) cc_final: 0.8416 (m) outliers start: 427 outliers final: 278 residues processed: 1639 average time/residue: 0.9559 time to fit residues: 2671.5409 Evaluate side-chains 1552 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1217 time to evaluate : 8.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 146 LEU Chi-restraints excluded: chain DA residue 158 LEU Chi-restraints excluded: chain DA residue 227 ILE Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 257 THR Chi-restraints excluded: chain DA residue 266 VAL Chi-restraints excluded: chain DA residue 301 THR Chi-restraints excluded: chain DA residue 408 LEU Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 503 SER Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 638 LEU Chi-restraints excluded: chain DA residue 648 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 683 MET Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 757 VAL Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 905 GLU Chi-restraints excluded: chain DA residue 934 GLU Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 997 ASP Chi-restraints excluded: chain DA residue 999 SER Chi-restraints excluded: chain DA residue 1019 ARG Chi-restraints excluded: chain DA residue 1036 HIS Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1051 ASN Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1097 LEU Chi-restraints excluded: chain DA residue 1113 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1152 HIS Chi-restraints excluded: chain DA residue 1411 THR Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1456 GLN Chi-restraints excluded: chain DA residue 1569 GLU Chi-restraints excluded: chain DA residue 1605 ARG Chi-restraints excluded: chain DD residue 12 SER Chi-restraints excluded: chain DD residue 22 ASP Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 111 VAL Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 200 MET Chi-restraints excluded: chain DD residue 237 THR Chi-restraints excluded: chain DD residue 269 LYS Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 394 LYS Chi-restraints excluded: chain DD residue 426 ASP Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 752 PHE Chi-restraints excluded: chain DD residue 773 MET Chi-restraints excluded: chain DD residue 812 TYR Chi-restraints excluded: chain DI residue 29 SER Chi-restraints excluded: chain DI residue 30 GLN Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 141 LYS Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 237 ARG Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 349 THR Chi-restraints excluded: chain DI residue 393 THR Chi-restraints excluded: chain DI residue 397 LYS Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 140 LEU Chi-restraints excluded: chain DL residue 158 THR Chi-restraints excluded: chain DL residue 216 GLU Chi-restraints excluded: chain DL residue 240 GLU Chi-restraints excluded: chain DL residue 243 LEU Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 78 CYS Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 122 LYS Chi-restraints excluded: chain DM residue 164 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DM residue 253 LYS Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 65 THR Chi-restraints excluded: chain DN residue 141 MET Chi-restraints excluded: chain DN residue 207 VAL Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 211 GLU Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 35 ILE Chi-restraints excluded: chain DP residue 37 GLN Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 92 MET Chi-restraints excluded: chain DQ residue 100 HIS Chi-restraints excluded: chain DQ residue 140 GLU Chi-restraints excluded: chain DQ residue 229 LEU Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DS residue 52 ASP Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 109 VAL Chi-restraints excluded: chain DS residue 115 TYR Chi-restraints excluded: chain DS residue 131 ARG Chi-restraints excluded: chain DS residue 199 THR Chi-restraints excluded: chain DS residue 205 VAL Chi-restraints excluded: chain DS residue 234 LEU Chi-restraints excluded: chain DU residue 73 ARG Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 122 ASN Chi-restraints excluded: chain DU residue 146 THR Chi-restraints excluded: chain DU residue 161 ILE Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 176 ARG Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DU residue 207 ARG Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain DZ residue 74 MET Chi-restraints excluded: chain Da residue 15 CYS Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 48 ASN Chi-restraints excluded: chain CE residue 83 MET Chi-restraints excluded: chain CE residue 84 ASP Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 137 LEU Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 307 ILE Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 39 ILE Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 104 ILE Chi-restraints excluded: chain CF residue 155 SER Chi-restraints excluded: chain CH residue 78 SER Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 128 VAL Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 154 ASP Chi-restraints excluded: chain CH residue 172 VAL Chi-restraints excluded: chain CH residue 177 GLU Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 254 ILE Chi-restraints excluded: chain CI residue 105 THR Chi-restraints excluded: chain CI residue 184 VAL Chi-restraints excluded: chain CI residue 218 ARG Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 222 THR Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CK residue 98 LEU Chi-restraints excluded: chain CK residue 109 VAL Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 200 ARG Chi-restraints excluded: chain CK residue 240 THR Chi-restraints excluded: chain CK residue 276 GLU Chi-restraints excluded: chain CK residue 280 ARG Chi-restraints excluded: chain CK residue 310 ILE Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 133 LYS Chi-restraints excluded: chain CL residue 136 THR Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 120 TYR Chi-restraints excluded: chain CO residue 162 THR Chi-restraints excluded: chain CO residue 183 ASP Chi-restraints excluded: chain CO residue 209 GLU Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 244 HIS Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 285 ASP Chi-restraints excluded: chain CO residue 304 ASP Chi-restraints excluded: chain CO residue 311 ILE Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 61 LEU Chi-restraints excluded: chain CP residue 96 ILE Chi-restraints excluded: chain CP residue 110 LEU Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 67 LEU Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 127 THR Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 30 LEU Chi-restraints excluded: chain CR residue 84 ARG Chi-restraints excluded: chain CR residue 96 GLN Chi-restraints excluded: chain CR residue 109 ASP Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 235 SER Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 261 ILE Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CU residue 32 HIS Chi-restraints excluded: chain CU residue 144 ASN Chi-restraints excluded: chain CU residue 155 SER Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 169 ASN Chi-restraints excluded: chain CU residue 178 MET Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 260 MET Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 281 VAL Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 149 ARG Chi-restraints excluded: chain Ca residue 181 GLU Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 232 GLN Chi-restraints excluded: chain Ca residue 234 LYS Chi-restraints excluded: chain Ca residue 297 LEU Chi-restraints excluded: chain Ca residue 376 VAL Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 497 TRP Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 578 ASP Chi-restraints excluded: chain Cb residue 22 ASP Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 71 LEU Chi-restraints excluded: chain Cb residue 104 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 146 VAL Chi-restraints excluded: chain Cb residue 220 ILE Chi-restraints excluded: chain Cb residue 288 GLU Chi-restraints excluded: chain Cd residue 13 ARG Chi-restraints excluded: chain Cd residue 44 GLU Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 102 ARG Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 151 VAL Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 212 THR Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 271 ARG Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 77 LEU Chi-restraints excluded: chain Cj residue 94 ILE Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cj residue 193 ILE Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 94 THR Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 128 ARG Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cm residue 179 ARG Chi-restraints excluded: chain Cn residue 199 ILE Chi-restraints excluded: chain Cn residue 200 ARG Chi-restraints excluded: chain Cn residue 235 GLU Chi-restraints excluded: chain Cp residue 100 MET Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 86 ARG Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 212 ASP Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cq residue 250 LEU Chi-restraints excluded: chain Cr residue 53 GLU Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 119 ARG Chi-restraints excluded: chain Cr residue 156 GLN Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cr residue 184 VAL Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 107 LEU Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 208 LYS Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 211 ASN Chi-restraints excluded: chain Cv residue 235 MET Chi-restraints excluded: chain Cv residue 266 CYS Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 284 LYS Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 367 ASP Chi-restraints excluded: chain Cv residue 411 ASN Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 553 GLU Chi-restraints excluded: chain Cv residue 612 THR Chi-restraints excluded: chain Cv residue 630 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 678 HIS Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 859 VAL Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 916 ARG Chi-restraints excluded: chain Cv residue 960 GLN Chi-restraints excluded: chain Cv residue 969 ASP Chi-restraints excluded: chain Cv residue 988 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 372 optimal weight: 8.9990 chunk 996 optimal weight: 10.0000 chunk 218 optimal weight: 3.9990 chunk 649 optimal weight: 0.0170 chunk 273 optimal weight: 4.9990 chunk 1107 optimal weight: 10.0000 chunk 919 optimal weight: 6.9990 chunk 512 optimal weight: 0.6980 chunk 92 optimal weight: 1.9990 chunk 366 optimal weight: 0.5980 chunk 581 optimal weight: 0.9990 overall best weight: 0.8622 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 907 GLN ** DA1506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA1521 HIS DD 507 GLN ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DM 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DP 105 GLN ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DU 122 ASN CH 57 ASN ** CH 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CI 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CK 107 GLN ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CO 325 ASN CP 62 HIS CQ 13 ASN ** CR 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 248 GLN ** CZ 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ca 226 HIS ** Ca 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cb 25 ASN Cb 62 ASN Cj 15 ASN ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 81 GLN Cm 144 ASN ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 160 GLN ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 211 ASN ** Cv 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN Cv 678 HIS Cv 960 GLN ** Cv1003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8483 moved from start: 0.3198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.097 104260 Z= 0.173 Angle : 0.548 15.126 143272 Z= 0.284 Chirality : 0.040 0.380 15425 Planarity : 0.004 0.093 16923 Dihedral : 16.285 179.994 19957 Min Nonbonded Distance : 1.976 Molprobity Statistics. All-atom Clashscore : 10.80 Ramachandran Plot: Outliers : 0.11 % Allowed : 4.14 % Favored : 95.75 % Rotamer: Outliers : 4.33 % Allowed : 17.69 % Favored : 77.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.01 (0.08), residues: 10893 helix: 0.97 (0.08), residues: 4629 sheet: -0.70 (0.19), residues: 706 loop : -0.72 (0.08), residues: 5558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRPCb 24 HIS 0.011 0.001 HISCZ 276 PHE 0.021 0.001 PHECq 77 TYR 0.024 0.001 TYRDL 214 ARG 0.009 0.000 ARGCH 47 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1741 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 412 poor density : 1329 time to evaluate : 8.485 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 TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 79 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8712 (pp) REVERT: DA 254 PHE cc_start: 0.7981 (OUTLIER) cc_final: 0.7429 (p90) REVERT: DA 257 THR cc_start: 0.8610 (OUTLIER) cc_final: 0.8376 (m) REVERT: DA 962 SER cc_start: 0.8757 (m) cc_final: 0.8365 (p) REVERT: DA 1466 TYR cc_start: 0.6439 (m-10) cc_final: 0.6120 (m-10) REVERT: DA 1605 ARG cc_start: 0.8564 (OUTLIER) cc_final: 0.8324 (ptm-80) REVERT: DD 42 MET cc_start: 0.8733 (mmm) cc_final: 0.8373 (mmm) REVERT: DD 90 MET cc_start: 0.9202 (ttt) cc_final: 0.8985 (ttt) REVERT: DD 92 MET cc_start: 0.9135 (mtp) cc_final: 0.8900 (mtm) REVERT: DD 112 LYS cc_start: 0.9097 (mttt) cc_final: 0.8755 (mtpt) REVERT: DD 435 ASP cc_start: 0.7654 (m-30) cc_final: 0.6936 (m-30) REVERT: DD 562 MET cc_start: 0.8638 (mtp) cc_final: 0.8085 (mtm) REVERT: DD 649 GLN cc_start: 0.8778 (mt0) cc_final: 0.8164 (mt0) REVERT: DD 700 ASP cc_start: 0.8047 (t0) cc_final: 0.7554 (t0) REVERT: DD 739 GLU cc_start: 0.8334 (mp0) cc_final: 0.7854 (mp0) REVERT: DI 88 GLN cc_start: 0.8614 (tm-30) cc_final: 0.8364 (tt0) REVERT: DI 233 ARG cc_start: 0.8841 (OUTLIER) cc_final: 0.5490 (tmt90) REVERT: DI 237 ARG cc_start: 0.8724 (OUTLIER) cc_final: 0.8464 (ttt90) REVERT: DI 285 GLN cc_start: 0.8097 (tt0) cc_final: 0.7654 (tt0) REVERT: DL 135 ASP cc_start: 0.7817 (t0) cc_final: 0.7525 (t0) REVERT: DL 156 GLU cc_start: 0.7839 (mt-10) cc_final: 0.7589 (mt-10) REVERT: DL 218 TYR cc_start: 0.8896 (t80) cc_final: 0.8591 (t80) REVERT: DM 84 LEU cc_start: 0.8698 (OUTLIER) cc_final: 0.8295 (tp) REVERT: DM 237 ASP cc_start: 0.7281 (t70) cc_final: 0.6711 (t0) REVERT: DM 253 LYS cc_start: 0.9196 (OUTLIER) cc_final: 0.8860 (tttm) REVERT: DN 16 ASP cc_start: 0.8308 (OUTLIER) cc_final: 0.8084 (p0) REVERT: DN 250 TYR cc_start: 0.9162 (m-80) cc_final: 0.8777 (m-80) REVERT: DO 83 ARG cc_start: 0.6908 (OUTLIER) cc_final: 0.6233 (ttm110) REVERT: DO 147 ARG cc_start: 0.8290 (OUTLIER) cc_final: 0.7892 (ttp-170) REVERT: DO 186 MET cc_start: 0.8847 (mmm) cc_final: 0.8635 (mmm) REVERT: DO 239 LYS cc_start: 0.9280 (ptpt) cc_final: 0.9026 (ptpp) REVERT: DO 255 ARG cc_start: 0.8486 (OUTLIER) cc_final: 0.7329 (ppp80) REVERT: DQ 47 GLU cc_start: 0.8447 (OUTLIER) cc_final: 0.8137 (mt-10) REVERT: DQ 233 TYR cc_start: 0.9100 (m-80) cc_final: 0.8495 (m-80) REVERT: DR 66 SER cc_start: 0.7528 (t) cc_final: 0.7040 (p) REVERT: DR 101 VAL cc_start: 0.9012 (OUTLIER) cc_final: 0.8765 (t) REVERT: DR 188 LYS cc_start: 0.8566 (OUTLIER) cc_final: 0.8217 (tttt) REVERT: DS 85 ASP cc_start: 0.7515 (t0) cc_final: 0.7279 (t0) REVERT: DU 59 ASP cc_start: 0.7785 (p0) cc_final: 0.6674 (p0) REVERT: DU 73 ARG cc_start: 0.7748 (OUTLIER) cc_final: 0.7064 (pmt-80) REVERT: DU 161 ILE cc_start: 0.8992 (OUTLIER) cc_final: 0.8691 (mm) REVERT: DU 165 ASP cc_start: 0.8311 (OUTLIER) cc_final: 0.7850 (p0) REVERT: DU 224 MET cc_start: 0.8897 (mtm) cc_final: 0.8687 (mtp) REVERT: DZ 16 GLU cc_start: 0.7600 (pp20) cc_final: 0.7291 (pp20) REVERT: DZ 17 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8521 (tt) REVERT: DZ 63 LEU cc_start: 0.8608 (OUTLIER) cc_final: 0.8040 (mt) REVERT: Da 63 MET cc_start: 0.9079 (mtp) cc_final: 0.8674 (mtp) REVERT: CE 16 TYR cc_start: 0.9235 (OUTLIER) cc_final: 0.8110 (t80) REVERT: CE 60 TYR cc_start: 0.8662 (m-80) cc_final: 0.8424 (m-80) REVERT: CE 84 ASP cc_start: 0.7741 (OUTLIER) cc_final: 0.7511 (p0) REVERT: CE 141 GLN cc_start: 0.8429 (tt0) cc_final: 0.8203 (tt0) REVERT: CE 143 ASN cc_start: 0.8698 (m-40) cc_final: 0.8372 (m110) REVERT: CE 243 CYS cc_start: 0.8923 (m) cc_final: 0.8605 (m) REVERT: CE 248 GLN cc_start: 0.8783 (mt0) cc_final: 0.8545 (mt0) REVERT: CE 378 GLU cc_start: 0.7703 (pt0) cc_final: 0.7431 (pp20) REVERT: CF 4 TYR cc_start: 0.8444 (m-80) cc_final: 0.8158 (m-10) REVERT: CF 32 ASN cc_start: 0.8717 (m-40) cc_final: 0.8435 (m110) REVERT: CF 56 ASN cc_start: 0.7958 (m-40) cc_final: 0.7495 (m-40) REVERT: CF 80 ASP cc_start: 0.8497 (m-30) cc_final: 0.8084 (m-30) REVERT: CH 67 MET cc_start: 0.9072 (tpp) cc_final: 0.8571 (tpt) REVERT: CH 145 GLU cc_start: 0.8538 (mp0) cc_final: 0.8304 (mp0) REVERT: CH 154 ASP cc_start: 0.7743 (OUTLIER) cc_final: 0.7370 (p0) REVERT: CH 167 LYS cc_start: 0.9194 (mmtm) cc_final: 0.8935 (mptt) REVERT: CH 254 ILE cc_start: 0.9182 (OUTLIER) cc_final: 0.8976 (mp) REVERT: CH 259 ASP cc_start: 0.7558 (t0) cc_final: 0.7219 (t0) REVERT: CI 214 GLU cc_start: 0.8518 (tm-30) cc_final: 0.7966 (tm-30) REVERT: CI 215 TRP cc_start: 0.9038 (t60) cc_final: 0.8748 (t60) REVERT: CI 262 ASP cc_start: 0.8619 (m-30) cc_final: 0.8375 (m-30) REVERT: CK 70 ILE cc_start: 0.7440 (mm) cc_final: 0.7119 (pt) REVERT: CK 94 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7657 (mp0) REVERT: CK 200 ARG cc_start: 0.9224 (OUTLIER) cc_final: 0.8923 (mtt-85) REVERT: CK 280 ARG cc_start: 0.8955 (OUTLIER) cc_final: 0.8676 (mtt180) REVERT: CL 91 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9145 (pp) REVERT: CL 133 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8484 (mttt) REVERT: CO 120 TYR cc_start: 0.8000 (OUTLIER) cc_final: 0.7117 (p90) REVERT: CO 282 ASP cc_start: 0.8152 (t0) cc_final: 0.7690 (t0) REVERT: CO 311 ILE cc_start: 0.8862 (OUTLIER) cc_final: 0.8631 (mm) REVERT: CO 319 MET cc_start: 0.8572 (tpp) cc_final: 0.8287 (tpp) REVERT: CP 61 LEU cc_start: 0.9626 (OUTLIER) cc_final: 0.9369 (mt) REVERT: CP 97 ASP cc_start: 0.9098 (m-30) cc_final: 0.8829 (m-30) REVERT: CQ 170 GLU cc_start: 0.8512 (tp30) cc_final: 0.8100 (tp30) REVERT: CR 34 ASP cc_start: 0.8533 (t0) cc_final: 0.8257 (t0) REVERT: CR 53 GLN cc_start: 0.9123 (mm-40) cc_final: 0.8830 (mm-40) REVERT: CR 84 ARG cc_start: 0.9315 (OUTLIER) cc_final: 0.8920 (mtp-110) REVERT: CR 235 SER cc_start: 0.2858 (OUTLIER) cc_final: 0.1846 (p) REVERT: CR 298 ASN cc_start: 0.7261 (t0) cc_final: 0.6871 (t0) REVERT: CU 23 MET cc_start: 0.7769 (mmm) cc_final: 0.7418 (mmm) REVERT: CU 44 MET cc_start: 0.8723 (mtt) cc_final: 0.8393 (mtt) REVERT: CU 47 GLU cc_start: 0.6924 (tp30) cc_final: 0.6689 (tp30) REVERT: CU 58 ASP cc_start: 0.8567 (t70) cc_final: 0.8358 (t70) REVERT: CZ 215 ARG cc_start: 0.8792 (mtp180) cc_final: 0.8586 (ttp-170) REVERT: CZ 262 GLN cc_start: 0.8302 (mp10) cc_final: 0.7869 (mp10) REVERT: CZ 277 PHE cc_start: 0.7171 (OUTLIER) cc_final: 0.6806 (p90) REVERT: CZ 321 MET cc_start: 0.7575 (tpp) cc_final: 0.7232 (tpp) REVERT: CZ 323 ASP cc_start: 0.7705 (t0) cc_final: 0.7382 (t0) REVERT: Ca 191 MET cc_start: 0.8646 (tpt) cc_final: 0.8413 (tpp) REVERT: Ca 232 GLN cc_start: 0.8592 (OUTLIER) cc_final: 0.7965 (mp10) REVERT: Ca 287 LEU cc_start: 0.8835 (mt) cc_final: 0.8584 (mt) REVERT: Ca 290 MET cc_start: 0.8349 (OUTLIER) cc_final: 0.6791 (mpp) REVERT: Ca 507 MET cc_start: 0.8590 (mmm) cc_final: 0.8188 (mmt) REVERT: Cb 293 GLN cc_start: 0.8106 (mp10) cc_final: 0.7828 (pm20) REVERT: Cd 13 ARG cc_start: 0.8155 (OUTLIER) cc_final: 0.7472 (ptm-80) REVERT: Cd 39 MET cc_start: 0.8791 (ttt) cc_final: 0.8491 (ptm) REVERT: Cd 84 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8776 (tttt) REVERT: Cd 95 MET cc_start: 0.8663 (ttp) cc_final: 0.8404 (mtp) REVERT: Cd 183 MET cc_start: 0.8824 (tpp) cc_final: 0.8509 (tpt) REVERT: Cd 219 HIS cc_start: 0.8487 (OUTLIER) cc_final: 0.7742 (p-80) REVERT: Cj 57 LYS cc_start: 0.7880 (mmtt) cc_final: 0.7586 (mmtp) REVERT: Cj 64 GLN cc_start: 0.7088 (tm-30) cc_final: 0.6818 (tm-30) REVERT: Cj 77 LEU cc_start: 0.7840 (OUTLIER) cc_final: 0.7252 (mp) REVERT: Cm 79 PHE cc_start: 0.8658 (p90) cc_final: 0.8309 (p90) REVERT: Cm 128 ARG cc_start: 0.8379 (OUTLIER) cc_final: 0.8071 (mtt180) REVERT: Cm 131 HIS cc_start: 0.8305 (m90) cc_final: 0.8079 (m-70) REVERT: Cm 145 ASP cc_start: 0.8458 (m-30) cc_final: 0.8106 (m-30) REVERT: Cm 164 HIS cc_start: 0.8620 (OUTLIER) cc_final: 0.7300 (p-80) REVERT: Cn 245 LYS cc_start: 0.8292 (mttt) cc_final: 0.8045 (mtpt) REVERT: Cp 166 ARG cc_start: 0.7213 (OUTLIER) cc_final: 0.6033 (ptp90) REVERT: Cq 26 MET cc_start: 0.7632 (mtm) cc_final: 0.7121 (mmm) REVERT: Cq 75 ASP cc_start: 0.8472 (m-30) cc_final: 0.8142 (m-30) REVERT: Cq 86 ARG cc_start: 0.8458 (OUTLIER) cc_final: 0.7933 (ttp80) REVERT: Cq 252 GLU cc_start: 0.8548 (tm-30) cc_final: 0.8327 (tt0) REVERT: Cr 53 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.7624 (mp0) REVERT: Cr 56 MET cc_start: 0.7593 (ppp) cc_final: 0.7204 (ppp) REVERT: Cr 97 ASP cc_start: 0.6852 (p0) cc_final: 0.6588 (p0) REVERT: Cr 119 ARG cc_start: 0.8717 (OUTLIER) cc_final: 0.8101 (mtm110) REVERT: Cr 168 MET cc_start: 0.8696 (mmm) cc_final: 0.8412 (mmm) REVERT: Cv 107 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.7951 (pp) REVERT: Cv 277 GLU cc_start: 0.8085 (tm-30) cc_final: 0.7810 (tm-30) REVERT: Cv 504 GLU cc_start: 0.8188 (pp20) cc_final: 0.7950 (pp20) REVERT: Cv 521 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8157 (tt) REVERT: Cv 553 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.8127 (tt0) REVERT: Cv 638 VAL cc_start: 0.8651 (OUTLIER) cc_final: 0.8406 (m) outliers start: 412 outliers final: 288 residues processed: 1634 average time/residue: 0.9417 time to fit residues: 2636.4540 Evaluate side-chains 1574 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1235 time to evaluate : 8.397 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 158 LEU Chi-restraints excluded: chain DA residue 227 ILE Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 257 THR Chi-restraints excluded: chain DA residue 266 VAL Chi-restraints excluded: chain DA residue 301 THR Chi-restraints excluded: chain DA residue 400 VAL Chi-restraints excluded: chain DA residue 412 THR Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 579 ASP Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 648 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 683 MET Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 711 ILE Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 757 VAL Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 934 GLU Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 971 GLU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 997 ASP Chi-restraints excluded: chain DA residue 999 SER Chi-restraints excluded: chain DA residue 1019 ARG Chi-restraints excluded: chain DA residue 1036 HIS Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1051 ASN Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1113 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1152 HIS Chi-restraints excluded: chain DA residue 1411 THR Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1441 THR Chi-restraints excluded: chain DA residue 1569 GLU Chi-restraints excluded: chain DA residue 1605 ARG Chi-restraints excluded: chain DD residue 12 SER Chi-restraints excluded: chain DD residue 22 ASP Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 200 MET Chi-restraints excluded: chain DD residue 242 LEU Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 372 VAL Chi-restraints excluded: chain DD residue 394 LYS Chi-restraints excluded: chain DD residue 426 ASP Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 453 ASN Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 752 PHE Chi-restraints excluded: chain DD residue 773 MET Chi-restraints excluded: chain DD residue 812 TYR Chi-restraints excluded: chain DI residue 29 SER Chi-restraints excluded: chain DI residue 141 LYS Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 169 ILE Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 210 ILE Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 237 ARG Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 349 THR Chi-restraints excluded: chain DI residue 393 THR Chi-restraints excluded: chain DI residue 397 LYS Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 140 LEU Chi-restraints excluded: chain DL residue 158 THR Chi-restraints excluded: chain DL residue 216 GLU Chi-restraints excluded: chain DL residue 240 GLU Chi-restraints excluded: chain DL residue 243 LEU Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 122 LYS Chi-restraints excluded: chain DM residue 145 ILE Chi-restraints excluded: chain DM residue 164 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DM residue 253 LYS Chi-restraints excluded: chain DM residue 263 VAL Chi-restraints excluded: chain DN residue 16 ASP Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 65 THR Chi-restraints excluded: chain DN residue 207 VAL Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 83 ARG Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 147 ARG Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 47 GLU Chi-restraints excluded: chain DQ residue 92 MET Chi-restraints excluded: chain DQ residue 229 LEU Chi-restraints excluded: chain DR residue 39 GLN Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 107 LEU Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DS residue 31 MET Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 109 VAL Chi-restraints excluded: chain DS residue 115 TYR Chi-restraints excluded: chain DS residue 131 ARG Chi-restraints excluded: chain DS residue 175 CYS Chi-restraints excluded: chain DS residue 199 THR Chi-restraints excluded: chain DU residue 73 ARG Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 122 ASN Chi-restraints excluded: chain DU residue 146 THR Chi-restraints excluded: chain DU residue 161 ILE Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 48 ASN Chi-restraints excluded: chain CE residue 83 MET Chi-restraints excluded: chain CE residue 84 ASP Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 90 TYR Chi-restraints excluded: chain CE residue 96 VAL Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 137 LEU Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 259 THR Chi-restraints excluded: chain CE residue 345 ASP Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 104 ILE Chi-restraints excluded: chain CF residue 155 SER Chi-restraints excluded: chain CH residue 78 SER Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 152 ILE Chi-restraints excluded: chain CH residue 154 ASP Chi-restraints excluded: chain CH residue 177 GLU Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 254 ILE Chi-restraints excluded: chain CI residue 105 THR Chi-restraints excluded: chain CI residue 184 VAL Chi-restraints excluded: chain CI residue 218 ARG Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 240 ASN Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CK residue 94 GLU Chi-restraints excluded: chain CK residue 109 VAL Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 200 ARG Chi-restraints excluded: chain CK residue 240 THR Chi-restraints excluded: chain CK residue 276 GLU Chi-restraints excluded: chain CK residue 280 ARG Chi-restraints excluded: chain CK residue 310 ILE Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 91 LEU Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 132 VAL Chi-restraints excluded: chain CL residue 133 LYS Chi-restraints excluded: chain CL residue 139 VAL Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 120 TYR Chi-restraints excluded: chain CO residue 127 THR Chi-restraints excluded: chain CO residue 162 THR Chi-restraints excluded: chain CO residue 209 GLU Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 311 ILE Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 61 LEU Chi-restraints excluded: chain CP residue 96 ILE Chi-restraints excluded: chain CP residue 110 LEU Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 67 LEU Chi-restraints excluded: chain CQ residue 74 MET Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 127 THR Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 30 LEU Chi-restraints excluded: chain CR residue 84 ARG Chi-restraints excluded: chain CR residue 92 ILE Chi-restraints excluded: chain CR residue 96 GLN Chi-restraints excluded: chain CR residue 109 ASP Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 235 SER Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 261 ILE Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CU residue 144 ASN Chi-restraints excluded: chain CU residue 155 SER Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 169 ASN Chi-restraints excluded: chain CU residue 178 MET Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 269 GLN Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 281 VAL Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 50 VAL Chi-restraints excluded: chain Ca residue 149 ARG Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 232 GLN Chi-restraints excluded: chain Ca residue 234 LYS Chi-restraints excluded: chain Ca residue 290 MET Chi-restraints excluded: chain Ca residue 297 LEU Chi-restraints excluded: chain Ca residue 376 VAL Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 497 TRP Chi-restraints excluded: chain Ca residue 514 THR Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 543 VAL Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 578 ASP Chi-restraints excluded: chain Cb residue 22 ASP Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 71 LEU Chi-restraints excluded: chain Cb residue 104 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 146 VAL Chi-restraints excluded: chain Cb residue 220 ILE Chi-restraints excluded: chain Cb residue 278 THR Chi-restraints excluded: chain Cd residue 13 ARG Chi-restraints excluded: chain Cd residue 44 GLU Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 116 LYS Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 200 LEU Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 212 THR Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 222 SER Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 77 LEU Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cj residue 193 ILE Chi-restraints excluded: chain Cm residue 28 GLN Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 94 THR Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 96 CYS Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 114 THR Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 128 ARG Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cn residue 199 ILE Chi-restraints excluded: chain Cn residue 200 ARG Chi-restraints excluded: chain Cn residue 212 THR Chi-restraints excluded: chain Cn residue 235 GLU Chi-restraints excluded: chain Cp residue 100 MET Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cp residue 168 ILE Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 86 ARG Chi-restraints excluded: chain Cq residue 121 VAL Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 201 GLU Chi-restraints excluded: chain Cq residue 212 ASP Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cq residue 250 LEU Chi-restraints excluded: chain Cr residue 53 GLU Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 119 ARG Chi-restraints excluded: chain Cr residue 156 GLN Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 107 LEU Chi-restraints excluded: chain Cv residue 160 VAL Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 211 ASN Chi-restraints excluded: chain Cv residue 266 CYS Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 284 LYS Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 411 ASN Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 437 ILE Chi-restraints excluded: chain Cv residue 457 ARG Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 553 GLU Chi-restraints excluded: chain Cv residue 596 SER Chi-restraints excluded: chain Cv residue 627 LEU Chi-restraints excluded: chain Cv residue 630 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 678 HIS Chi-restraints excluded: chain Cv residue 795 GLU Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 859 VAL Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 960 GLN Chi-restraints excluded: chain Cv residue 969 ASP Chi-restraints excluded: chain Cv residue 988 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 1068 optimal weight: 4.9990 chunk 124 optimal weight: 0.0870 chunk 631 optimal weight: 4.9990 chunk 809 optimal weight: 0.8980 chunk 626 optimal weight: 7.9990 chunk 932 optimal weight: 8.9990 chunk 618 optimal weight: 2.9990 chunk 1103 optimal weight: 10.0000 chunk 690 optimal weight: 0.6980 chunk 672 optimal weight: 0.0000 chunk 509 optimal weight: 2.9990 overall best weight: 0.9364 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** DA1506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DI 30 GLN ** DM 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DP 105 GLN ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DU 122 ASN CH 57 ASN ** CH 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CI 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CR 24 ASN ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 248 GLN ** CZ 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ca 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cb 25 ASN Cj 15 ASN ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 182 ASN ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 211 ASN ** Cv 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN Cv 960 GLN ** Cv1003 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8472 moved from start: 0.3320 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 104260 Z= 0.174 Angle : 0.544 14.920 143272 Z= 0.280 Chirality : 0.040 0.386 15425 Planarity : 0.004 0.091 16923 Dihedral : 16.136 179.786 19923 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 10.83 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.05 % Favored : 95.85 % Rotamer: Outliers : 4.41 % Allowed : 17.68 % Favored : 77.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.08), residues: 10893 helix: 1.09 (0.08), residues: 4642 sheet: -0.62 (0.19), residues: 691 loop : -0.70 (0.08), residues: 5560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRPCb 24 HIS 0.017 0.001 HISCv 678 PHE 0.019 0.001 PHECq 77 TYR 0.023 0.001 TYRDN 21 ARG 0.010 0.000 ARGCv 738 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1716 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 1296 time to evaluate : 8.467 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 79 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8693 (pp) REVERT: DA 254 PHE cc_start: 0.8011 (OUTLIER) cc_final: 0.7509 (p90) REVERT: DA 962 SER cc_start: 0.8756 (m) cc_final: 0.8356 (p) REVERT: DA 1456 GLN cc_start: 0.7009 (OUTLIER) cc_final: 0.6661 (mm110) REVERT: DA 1466 TYR cc_start: 0.6447 (m-10) cc_final: 0.6135 (m-10) REVERT: DA 1650 MET cc_start: 0.7263 (mmm) cc_final: 0.6816 (tpp) REVERT: DD 12 SER cc_start: 0.8902 (OUTLIER) cc_final: 0.8613 (p) REVERT: DD 28 MET cc_start: 0.8974 (mmp) cc_final: 0.8727 (mmt) REVERT: DD 42 MET cc_start: 0.8763 (mmm) cc_final: 0.8365 (mmm) REVERT: DD 90 MET cc_start: 0.9213 (ttt) cc_final: 0.8994 (ttt) REVERT: DD 92 MET cc_start: 0.9119 (mtp) cc_final: 0.8831 (mtm) REVERT: DD 112 LYS cc_start: 0.9178 (mttt) cc_final: 0.8772 (mtpt) REVERT: DD 146 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.7968 (mpt-90) REVERT: DD 562 MET cc_start: 0.8631 (mtp) cc_final: 0.8208 (mtm) REVERT: DD 649 GLN cc_start: 0.8736 (mt0) cc_final: 0.8144 (mt0) REVERT: DD 739 GLU cc_start: 0.8325 (mp0) cc_final: 0.7848 (mp0) REVERT: DI 79 ILE cc_start: 0.9326 (OUTLIER) cc_final: 0.9060 (mt) REVERT: DI 88 GLN cc_start: 0.8619 (tm-30) cc_final: 0.8369 (tt0) REVERT: DI 233 ARG cc_start: 0.8869 (OUTLIER) cc_final: 0.5491 (tmt90) REVERT: DI 237 ARG cc_start: 0.8744 (OUTLIER) cc_final: 0.8478 (ttt90) REVERT: DI 285 GLN cc_start: 0.8113 (tt0) cc_final: 0.7665 (tt0) REVERT: DM 84 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8216 (tp) REVERT: DM 237 ASP cc_start: 0.7278 (t70) cc_final: 0.6693 (t0) REVERT: DN 250 TYR cc_start: 0.9146 (m-80) cc_final: 0.8783 (m-80) REVERT: DN 258 ASP cc_start: 0.8827 (t70) cc_final: 0.8049 (t0) REVERT: DO 147 ARG cc_start: 0.8262 (OUTLIER) cc_final: 0.7896 (ttp-170) REVERT: DO 186 MET cc_start: 0.8838 (mmm) cc_final: 0.8601 (mmm) REVERT: DO 239 LYS cc_start: 0.9284 (ptpt) cc_final: 0.9077 (ptpp) REVERT: DO 255 ARG cc_start: 0.8483 (OUTLIER) cc_final: 0.7336 (ppp80) REVERT: DO 260 ARG cc_start: 0.7630 (mpt180) cc_final: 0.7286 (mpt180) REVERT: DQ 233 TYR cc_start: 0.9090 (m-80) cc_final: 0.8420 (m-80) REVERT: DR 66 SER cc_start: 0.7594 (t) cc_final: 0.7242 (p) REVERT: DR 101 VAL cc_start: 0.9003 (OUTLIER) cc_final: 0.8760 (t) REVERT: DR 188 LYS cc_start: 0.8573 (OUTLIER) cc_final: 0.8244 (tttt) REVERT: DS 85 ASP cc_start: 0.7497 (t0) cc_final: 0.7286 (t0) REVERT: DS 234 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8067 (mp) REVERT: DU 59 ASP cc_start: 0.7710 (p0) cc_final: 0.6717 (p0) REVERT: DU 73 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.7032 (pmt-80) REVERT: DU 161 ILE cc_start: 0.8981 (OUTLIER) cc_final: 0.8702 (mm) REVERT: DU 165 ASP cc_start: 0.8246 (OUTLIER) cc_final: 0.7793 (p0) REVERT: DU 176 ARG cc_start: 0.7152 (OUTLIER) cc_final: 0.6827 (ptt-90) REVERT: DU 207 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8100 (ptt90) REVERT: DZ 16 GLU cc_start: 0.7613 (pp20) cc_final: 0.7298 (pp20) REVERT: DZ 17 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8500 (tt) REVERT: DZ 63 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.8051 (mt) REVERT: Da 63 MET cc_start: 0.9094 (mtp) cc_final: 0.8675 (mtp) REVERT: CE 16 TYR cc_start: 0.9230 (OUTLIER) cc_final: 0.8184 (t80) REVERT: CE 60 TYR cc_start: 0.8650 (m-80) cc_final: 0.8419 (m-80) REVERT: CE 84 ASP cc_start: 0.7823 (OUTLIER) cc_final: 0.7531 (p0) REVERT: CE 141 GLN cc_start: 0.8505 (tt0) cc_final: 0.8290 (tt0) REVERT: CE 143 ASN cc_start: 0.8695 (m-40) cc_final: 0.8211 (m-40) REVERT: CE 243 CYS cc_start: 0.8907 (m) cc_final: 0.8562 (m) REVERT: CE 248 GLN cc_start: 0.8766 (mt0) cc_final: 0.8557 (mt0) REVERT: CE 364 ARG cc_start: 0.8670 (OUTLIER) cc_final: 0.7603 (ptm-80) REVERT: CE 378 GLU cc_start: 0.7686 (pt0) cc_final: 0.7413 (pp20) REVERT: CF 4 TYR cc_start: 0.8434 (m-80) cc_final: 0.8169 (m-10) REVERT: CF 32 ASN cc_start: 0.8706 (m-40) cc_final: 0.8439 (m110) REVERT: CF 56 ASN cc_start: 0.7945 (m-40) cc_final: 0.7491 (m-40) REVERT: CF 80 ASP cc_start: 0.8497 (m-30) cc_final: 0.8120 (m-30) REVERT: CH 67 MET cc_start: 0.9053 (tpp) cc_final: 0.8542 (tpt) REVERT: CH 145 GLU cc_start: 0.8529 (mp0) cc_final: 0.8276 (mp0) REVERT: CH 154 ASP cc_start: 0.7732 (OUTLIER) cc_final: 0.7375 (p0) REVERT: CH 167 LYS cc_start: 0.9197 (mmtm) cc_final: 0.8928 (mptt) REVERT: CH 259 ASP cc_start: 0.7556 (t0) cc_final: 0.7250 (t0) REVERT: CI 214 GLU cc_start: 0.8508 (tm-30) cc_final: 0.8031 (tm-30) REVERT: CI 215 TRP cc_start: 0.9037 (t60) cc_final: 0.8736 (t60) REVERT: CI 262 ASP cc_start: 0.8760 (m-30) cc_final: 0.8491 (m-30) REVERT: CK 70 ILE cc_start: 0.7301 (mm) cc_final: 0.7020 (pt) REVERT: CK 94 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7670 (mp0) REVERT: CK 200 ARG cc_start: 0.9180 (OUTLIER) cc_final: 0.8878 (mtt-85) REVERT: CK 280 ARG cc_start: 0.8948 (OUTLIER) cc_final: 0.8703 (mtt180) REVERT: CL 91 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.9142 (pp) REVERT: CL 103 MET cc_start: 0.8591 (mmt) cc_final: 0.8200 (mmt) REVERT: CL 133 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8490 (mttt) REVERT: CO 120 TYR cc_start: 0.7993 (OUTLIER) cc_final: 0.7209 (p90) REVERT: CO 282 ASP cc_start: 0.8160 (t0) cc_final: 0.7735 (t0) REVERT: CO 311 ILE cc_start: 0.8838 (OUTLIER) cc_final: 0.8603 (mm) REVERT: CO 319 MET cc_start: 0.8589 (tpp) cc_final: 0.8223 (tpp) REVERT: CP 61 LEU cc_start: 0.9619 (OUTLIER) cc_final: 0.9353 (mt) REVERT: CP 97 ASP cc_start: 0.9061 (m-30) cc_final: 0.8803 (m-30) REVERT: CQ 170 GLU cc_start: 0.8506 (tp30) cc_final: 0.8083 (tp30) REVERT: CR 34 ASP cc_start: 0.8578 (t0) cc_final: 0.8336 (t0) REVERT: CR 84 ARG cc_start: 0.9311 (OUTLIER) cc_final: 0.9012 (mtp-110) REVERT: CR 122 MET cc_start: 0.8817 (mmm) cc_final: 0.8406 (mmt) REVERT: CR 235 SER cc_start: 0.2701 (OUTLIER) cc_final: 0.1882 (p) REVERT: CR 298 ASN cc_start: 0.7481 (t0) cc_final: 0.7066 (t0) REVERT: CU 23 MET cc_start: 0.7853 (mmm) cc_final: 0.7476 (mmm) REVERT: CU 44 MET cc_start: 0.8606 (mtt) cc_final: 0.8319 (mtt) REVERT: CU 47 GLU cc_start: 0.6903 (tp30) cc_final: 0.6669 (tp30) REVERT: CU 58 ASP cc_start: 0.8552 (t70) cc_final: 0.8333 (t70) REVERT: CZ 215 ARG cc_start: 0.8771 (mtp180) cc_final: 0.8551 (ttp-170) REVERT: CZ 262 GLN cc_start: 0.8112 (mp10) cc_final: 0.7710 (mp10) REVERT: CZ 277 PHE cc_start: 0.7042 (OUTLIER) cc_final: 0.6761 (p90) REVERT: CZ 321 MET cc_start: 0.7488 (tpp) cc_final: 0.7208 (tpp) REVERT: CZ 323 ASP cc_start: 0.7532 (t0) cc_final: 0.7205 (t0) REVERT: Ca 287 LEU cc_start: 0.8808 (mt) cc_final: 0.8564 (mt) REVERT: Ca 290 MET cc_start: 0.8374 (OUTLIER) cc_final: 0.6844 (mpp) REVERT: Ca 507 MET cc_start: 0.8595 (mmm) cc_final: 0.8144 (mmt) REVERT: Cb 72 ASN cc_start: 0.8183 (t0) cc_final: 0.7981 (t0) REVERT: Cb 293 GLN cc_start: 0.8146 (mp10) cc_final: 0.7903 (pm20) REVERT: Cd 13 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7425 (ptm-80) REVERT: Cd 55 GLU cc_start: 0.8504 (pp20) cc_final: 0.8264 (tt0) REVERT: Cd 84 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8763 (tttt) REVERT: Cd 95 MET cc_start: 0.8632 (ttp) cc_final: 0.8409 (mtp) REVERT: Cd 183 MET cc_start: 0.8832 (tpp) cc_final: 0.8519 (tpt) REVERT: Cd 219 HIS cc_start: 0.8467 (OUTLIER) cc_final: 0.7635 (p-80) REVERT: Cj 77 LEU cc_start: 0.7704 (OUTLIER) cc_final: 0.7053 (mp) REVERT: Cm 56 ASN cc_start: 0.8066 (t0) cc_final: 0.7686 (t0) REVERT: Cm 79 PHE cc_start: 0.8567 (p90) cc_final: 0.8233 (p90) REVERT: Cm 107 MET cc_start: 0.7198 (mmm) cc_final: 0.6874 (mtp) REVERT: Cm 128 ARG cc_start: 0.8352 (mtt-85) cc_final: 0.8086 (mtt180) REVERT: Cm 131 HIS cc_start: 0.8338 (m90) cc_final: 0.8088 (m-70) REVERT: Cm 145 ASP cc_start: 0.8442 (m-30) cc_final: 0.8088 (m-30) REVERT: Cm 164 HIS cc_start: 0.8628 (OUTLIER) cc_final: 0.7252 (p-80) REVERT: Cn 245 LYS cc_start: 0.8280 (mttt) cc_final: 0.8035 (mtpt) REVERT: Cp 166 ARG cc_start: 0.7266 (OUTLIER) cc_final: 0.6078 (ptp90) REVERT: Cq 26 MET cc_start: 0.7615 (mtm) cc_final: 0.7086 (mmm) REVERT: Cq 75 ASP cc_start: 0.8447 (m-30) cc_final: 0.8153 (m-30) REVERT: Cq 86 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.7894 (ttp80) REVERT: Cq 252 GLU cc_start: 0.8537 (tm-30) cc_final: 0.8320 (tt0) REVERT: Cr 53 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7614 (mp0) REVERT: Cr 56 MET cc_start: 0.7644 (ppp) cc_final: 0.7221 (ppp) REVERT: Cr 97 ASP cc_start: 0.6914 (p0) cc_final: 0.6630 (p0) REVERT: Cr 119 ARG cc_start: 0.8711 (OUTLIER) cc_final: 0.8108 (mtm110) REVERT: Cr 168 MET cc_start: 0.8701 (mmm) cc_final: 0.8389 (mmm) REVERT: Cv 107 LEU cc_start: 0.8374 (OUTLIER) cc_final: 0.7854 (pp) REVERT: Cv 208 LYS cc_start: 0.8709 (OUTLIER) cc_final: 0.8375 (mttp) REVERT: Cv 210 ASP cc_start: 0.8525 (OUTLIER) cc_final: 0.8295 (t70) REVERT: Cv 277 GLU cc_start: 0.8074 (tm-30) cc_final: 0.7811 (tm-30) REVERT: Cv 409 LEU cc_start: 0.8875 (OUTLIER) cc_final: 0.8671 (mt) REVERT: Cv 504 GLU cc_start: 0.8169 (pp20) cc_final: 0.7964 (pp20) REVERT: Cv 521 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8155 (tt) REVERT: Cv 553 GLU cc_start: 0.8408 (OUTLIER) cc_final: 0.8117 (tt0) REVERT: Cv 638 VAL cc_start: 0.8616 (OUTLIER) cc_final: 0.8380 (m) outliers start: 420 outliers final: 305 residues processed: 1607 average time/residue: 0.9844 time to fit residues: 2716.8714 Evaluate side-chains 1584 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1226 time to evaluate : 8.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 158 LEU Chi-restraints excluded: chain DA residue 192 ASP Chi-restraints excluded: chain DA residue 217 ILE Chi-restraints excluded: chain DA residue 227 ILE Chi-restraints excluded: chain DA residue 253 ASP Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 266 VAL Chi-restraints excluded: chain DA residue 301 THR Chi-restraints excluded: chain DA residue 400 VAL Chi-restraints excluded: chain DA residue 412 THR Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 503 SER Chi-restraints excluded: chain DA residue 579 ASP Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 633 ASP Chi-restraints excluded: chain DA residue 648 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 683 MET Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 711 ILE Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 745 SER Chi-restraints excluded: chain DA residue 757 VAL Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 971 GLU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 997 ASP Chi-restraints excluded: chain DA residue 999 SER Chi-restraints excluded: chain DA residue 1019 ARG Chi-restraints excluded: chain DA residue 1036 HIS Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1051 ASN Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1113 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1152 HIS Chi-restraints excluded: chain DA residue 1411 THR Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1456 GLN Chi-restraints excluded: chain DA residue 1569 GLU Chi-restraints excluded: chain DD residue 12 SER Chi-restraints excluded: chain DD residue 22 ASP Chi-restraints excluded: chain DD residue 24 SER Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 200 MET Chi-restraints excluded: chain DD residue 237 THR Chi-restraints excluded: chain DD residue 242 LEU Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 372 VAL Chi-restraints excluded: chain DD residue 386 ASP Chi-restraints excluded: chain DD residue 394 LYS Chi-restraints excluded: chain DD residue 426 ASP Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 453 ASN Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 752 PHE Chi-restraints excluded: chain DD residue 773 MET Chi-restraints excluded: chain DD residue 812 TYR Chi-restraints excluded: chain DI residue 29 SER Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 141 LYS Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 169 ILE Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 210 ILE Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 237 ARG Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 349 THR Chi-restraints excluded: chain DI residue 393 THR Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 140 LEU Chi-restraints excluded: chain DL residue 158 THR Chi-restraints excluded: chain DL residue 240 GLU Chi-restraints excluded: chain DL residue 243 LEU Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 121 LEU Chi-restraints excluded: chain DM residue 122 LYS Chi-restraints excluded: chain DM residue 145 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 65 THR Chi-restraints excluded: chain DN residue 207 VAL Chi-restraints excluded: chain DN residue 240 THR Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DN residue 286 VAL Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 124 CYS Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 147 ARG Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 35 ILE Chi-restraints excluded: chain DP residue 37 GLN Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 92 MET Chi-restraints excluded: chain DQ residue 138 MET Chi-restraints excluded: chain DQ residue 265 VAL Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 39 GLN Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 107 LEU Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DS residue 31 MET Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 131 ARG Chi-restraints excluded: chain DS residue 158 ASP Chi-restraints excluded: chain DS residue 175 CYS Chi-restraints excluded: chain DS residue 199 THR Chi-restraints excluded: chain DS residue 234 LEU Chi-restraints excluded: chain DU residue 73 ARG Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 122 ASN Chi-restraints excluded: chain DU residue 146 THR Chi-restraints excluded: chain DU residue 161 ILE Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 176 ARG Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DU residue 207 ARG Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 27 MET Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain DZ residue 74 MET Chi-restraints excluded: chain Da residue 15 CYS Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 48 ASN Chi-restraints excluded: chain CE residue 84 ASP Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 90 TYR Chi-restraints excluded: chain CE residue 96 VAL Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 137 LEU Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 204 VAL Chi-restraints excluded: chain CE residue 259 THR Chi-restraints excluded: chain CE residue 307 ILE Chi-restraints excluded: chain CE residue 345 ASP Chi-restraints excluded: chain CE residue 364 ARG Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 104 ILE Chi-restraints excluded: chain CH residue 78 SER Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 128 VAL Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 152 ILE Chi-restraints excluded: chain CH residue 154 ASP Chi-restraints excluded: chain CH residue 177 GLU Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 273 ILE Chi-restraints excluded: chain CI residue 105 THR Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 222 THR Chi-restraints excluded: chain CI residue 240 ASN Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CI residue 280 LYS Chi-restraints excluded: chain CK residue 94 GLU Chi-restraints excluded: chain CK residue 109 VAL Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 200 ARG Chi-restraints excluded: chain CK residue 240 THR Chi-restraints excluded: chain CK residue 276 GLU Chi-restraints excluded: chain CK residue 280 ARG Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 91 LEU Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 132 VAL Chi-restraints excluded: chain CL residue 133 LYS Chi-restraints excluded: chain CL residue 136 THR Chi-restraints excluded: chain CL residue 139 VAL Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 120 TYR Chi-restraints excluded: chain CO residue 162 THR Chi-restraints excluded: chain CO residue 183 ASP Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 244 HIS Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 311 ILE Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 61 LEU Chi-restraints excluded: chain CP residue 96 ILE Chi-restraints excluded: chain CP residue 110 LEU Chi-restraints excluded: chain CP residue 170 SER Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 74 MET Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 127 THR Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 30 LEU Chi-restraints excluded: chain CR residue 76 LEU Chi-restraints excluded: chain CR residue 84 ARG Chi-restraints excluded: chain CR residue 92 ILE Chi-restraints excluded: chain CR residue 96 GLN Chi-restraints excluded: chain CR residue 109 ASP Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 235 SER Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 261 ILE Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CU residue 144 ASN Chi-restraints excluded: chain CU residue 155 SER Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 169 ASN Chi-restraints excluded: chain CU residue 178 MET Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 269 GLN Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 281 VAL Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 50 VAL Chi-restraints excluded: chain Ca residue 149 ARG Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 234 LYS Chi-restraints excluded: chain Ca residue 290 MET Chi-restraints excluded: chain Ca residue 293 LEU Chi-restraints excluded: chain Ca residue 346 MET Chi-restraints excluded: chain Ca residue 376 VAL Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 472 VAL Chi-restraints excluded: chain Ca residue 497 TRP Chi-restraints excluded: chain Ca residue 514 THR Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 543 VAL Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 578 ASP Chi-restraints excluded: chain Cb residue 22 ASP Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 104 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 146 VAL Chi-restraints excluded: chain Cb residue 220 ILE Chi-restraints excluded: chain Cb residue 278 THR Chi-restraints excluded: chain Cd residue 13 ARG Chi-restraints excluded: chain Cd residue 44 GLU Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 116 LYS Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 151 VAL Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 212 THR Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 222 SER Chi-restraints excluded: chain Cd residue 287 GLU Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 77 LEU Chi-restraints excluded: chain Cj residue 94 ILE Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cj residue 193 ILE Chi-restraints excluded: chain Cm residue 28 GLN Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 94 THR Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 96 CYS Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 114 THR Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cm residue 202 THR Chi-restraints excluded: chain Cn residue 199 ILE Chi-restraints excluded: chain Cn residue 200 ARG Chi-restraints excluded: chain Cn residue 212 THR Chi-restraints excluded: chain Cn residue 235 GLU Chi-restraints excluded: chain Cp residue 100 MET Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cp residue 168 ILE Chi-restraints excluded: chain Cp residue 171 MET Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 86 ARG Chi-restraints excluded: chain Cq residue 121 VAL Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 201 GLU Chi-restraints excluded: chain Cq residue 212 ASP Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cq residue 250 LEU Chi-restraints excluded: chain Cr residue 53 GLU Chi-restraints excluded: chain Cr residue 79 LYS Chi-restraints excluded: chain Cr residue 102 PHE Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 119 ARG Chi-restraints excluded: chain Cr residue 156 GLN Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 107 LEU Chi-restraints excluded: chain Cv residue 160 VAL Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 208 LYS Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 210 ASP Chi-restraints excluded: chain Cv residue 211 ASN Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 284 LYS Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 409 LEU Chi-restraints excluded: chain Cv residue 411 ASN Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 438 PHE Chi-restraints excluded: chain Cv residue 457 ARG Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 553 GLU Chi-restraints excluded: chain Cv residue 596 SER Chi-restraints excluded: chain Cv residue 627 LEU Chi-restraints excluded: chain Cv residue 630 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 859 VAL Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 960 GLN Chi-restraints excluded: chain Cv residue 969 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 682 optimal weight: 7.9990 chunk 440 optimal weight: 0.0170 chunk 659 optimal weight: 0.7980 chunk 332 optimal weight: 0.4980 chunk 216 optimal weight: 0.8980 chunk 213 optimal weight: 6.9990 chunk 701 optimal weight: 1.9990 chunk 751 optimal weight: 3.9990 chunk 545 optimal weight: 1.9990 chunk 102 optimal weight: 2.9990 chunk 867 optimal weight: 3.9990 overall best weight: 0.8420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 416 HIS ** DA1506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 348 HIS ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DM 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 57 ASN ** CH 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 74 ASN ** CH 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CI 211 ASN ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CR 53 GLN ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 248 GLN ** CZ 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ca 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cj 15 ASN ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 160 GLN ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 211 ASN ** Cv 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN ** Cv 960 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8460 moved from start: 0.3432 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 104260 Z= 0.167 Angle : 0.537 14.161 143272 Z= 0.277 Chirality : 0.039 0.386 15425 Planarity : 0.004 0.090 16923 Dihedral : 16.016 179.597 19897 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 10.73 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.09 % Favored : 95.80 % Rotamer: Outliers : 4.25 % Allowed : 18.02 % Favored : 77.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.08), residues: 10893 helix: 1.18 (0.08), residues: 4640 sheet: -0.62 (0.19), residues: 702 loop : -0.67 (0.08), residues: 5551 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRPCb 24 HIS 0.010 0.001 HISCZ 276 PHE 0.023 0.001 PHECq 77 TYR 0.023 0.001 TYRDN 21 ARG 0.009 0.000 ARGCv 111 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1710 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 1306 time to evaluate : 8.607 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 79 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8694 (pp) REVERT: DA 114 GLU cc_start: 0.8706 (mp0) cc_final: 0.8506 (mp0) REVERT: DA 254 PHE cc_start: 0.7934 (OUTLIER) cc_final: 0.7470 (p90) REVERT: DA 962 SER cc_start: 0.8744 (m) cc_final: 0.8336 (p) REVERT: DA 1456 GLN cc_start: 0.7011 (OUTLIER) cc_final: 0.6662 (mm110) REVERT: DA 1466 TYR cc_start: 0.6421 (m-10) cc_final: 0.6090 (m-10) REVERT: DA 1607 MET cc_start: 0.8868 (OUTLIER) cc_final: 0.8385 (mmt) REVERT: DA 1650 MET cc_start: 0.7301 (mmm) cc_final: 0.6899 (tpp) REVERT: DD 28 MET cc_start: 0.8954 (mmp) cc_final: 0.8680 (mmt) REVERT: DD 42 MET cc_start: 0.8753 (mmm) cc_final: 0.8326 (mmm) REVERT: DD 90 MET cc_start: 0.9233 (ttt) cc_final: 0.9000 (ttt) REVERT: DD 92 MET cc_start: 0.9140 (mtp) cc_final: 0.8772 (mtm) REVERT: DD 112 LYS cc_start: 0.9200 (mttt) cc_final: 0.8768 (mtpt) REVERT: DD 146 ARG cc_start: 0.8592 (OUTLIER) cc_final: 0.7981 (mpt-90) REVERT: DD 562 MET cc_start: 0.8592 (mtp) cc_final: 0.8147 (mtm) REVERT: DD 649 GLN cc_start: 0.8696 (mt0) cc_final: 0.8126 (mt0) REVERT: DD 739 GLU cc_start: 0.8306 (mp0) cc_final: 0.7830 (mp0) REVERT: DI 79 ILE cc_start: 0.9327 (OUTLIER) cc_final: 0.9057 (mt) REVERT: DI 88 GLN cc_start: 0.8624 (tm-30) cc_final: 0.8377 (tt0) REVERT: DI 233 ARG cc_start: 0.8830 (OUTLIER) cc_final: 0.5637 (tmt90) REVERT: DI 237 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8471 (ttt90) REVERT: DI 285 GLN cc_start: 0.8133 (tt0) cc_final: 0.7700 (tt0) REVERT: DM 84 LEU cc_start: 0.8579 (OUTLIER) cc_final: 0.8173 (tp) REVERT: DM 237 ASP cc_start: 0.7327 (t70) cc_final: 0.6875 (t0) REVERT: DN 250 TYR cc_start: 0.9136 (m-80) cc_final: 0.8789 (m-80) REVERT: DN 256 TRP cc_start: 0.8566 (t-100) cc_final: 0.7955 (t60) REVERT: DO 147 ARG cc_start: 0.8239 (OUTLIER) cc_final: 0.7858 (ttp-170) REVERT: DO 186 MET cc_start: 0.8810 (mmm) cc_final: 0.8563 (mmm) REVERT: DO 239 LYS cc_start: 0.9306 (ptpt) cc_final: 0.9082 (ptpp) REVERT: DO 255 ARG cc_start: 0.8472 (OUTLIER) cc_final: 0.7275 (ppp80) REVERT: DQ 47 GLU cc_start: 0.8445 (OUTLIER) cc_final: 0.8157 (mt-10) REVERT: DQ 233 TYR cc_start: 0.9086 (m-80) cc_final: 0.8442 (m-80) REVERT: DR 66 SER cc_start: 0.7585 (t) cc_final: 0.7223 (p) REVERT: DR 101 VAL cc_start: 0.8987 (OUTLIER) cc_final: 0.8748 (t) REVERT: DR 146 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8800 (mp) REVERT: DR 188 LYS cc_start: 0.8535 (OUTLIER) cc_final: 0.8160 (tttt) REVERT: DS 85 ASP cc_start: 0.7509 (t0) cc_final: 0.7300 (t0) REVERT: DS 234 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8157 (mp) REVERT: DU 59 ASP cc_start: 0.7677 (p0) cc_final: 0.6665 (p0) REVERT: DU 73 ARG cc_start: 0.7730 (OUTLIER) cc_final: 0.7015 (pmt-80) REVERT: DU 161 ILE cc_start: 0.8968 (OUTLIER) cc_final: 0.8708 (mm) REVERT: DU 165 ASP cc_start: 0.8213 (OUTLIER) cc_final: 0.7770 (p0) REVERT: DU 176 ARG cc_start: 0.7212 (OUTLIER) cc_final: 0.6877 (ptt-90) REVERT: DU 207 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.8125 (ptt90) REVERT: DZ 16 GLU cc_start: 0.7622 (pp20) cc_final: 0.7313 (pp20) REVERT: DZ 17 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8510 (tt) REVERT: DZ 63 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8056 (mt) REVERT: Da 63 MET cc_start: 0.9082 (mtp) cc_final: 0.8620 (mtp) REVERT: CE 16 TYR cc_start: 0.9210 (OUTLIER) cc_final: 0.8153 (t80) REVERT: CE 60 TYR cc_start: 0.8648 (m-80) cc_final: 0.8412 (m-80) REVERT: CE 65 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7698 (mtp-110) REVERT: CE 141 GLN cc_start: 0.8498 (tt0) cc_final: 0.8289 (tt0) REVERT: CE 143 ASN cc_start: 0.8656 (m-40) cc_final: 0.8253 (m-40) REVERT: CE 243 CYS cc_start: 0.8914 (m) cc_final: 0.8558 (m) REVERT: CE 364 ARG cc_start: 0.8652 (OUTLIER) cc_final: 0.7601 (ptm-80) REVERT: CF 4 TYR cc_start: 0.8376 (m-80) cc_final: 0.8070 (m-10) REVERT: CF 32 ASN cc_start: 0.8675 (m-40) cc_final: 0.8406 (m110) REVERT: CF 56 ASN cc_start: 0.7926 (m-40) cc_final: 0.7468 (m-40) REVERT: CF 76 MET cc_start: 0.8168 (ttm) cc_final: 0.7853 (ttt) REVERT: CF 80 ASP cc_start: 0.8493 (m-30) cc_final: 0.8125 (m-30) REVERT: CH 67 MET cc_start: 0.9005 (tpp) cc_final: 0.8517 (tpt) REVERT: CH 88 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8472 (mp) REVERT: CH 145 GLU cc_start: 0.8499 (mp0) cc_final: 0.8277 (mp0) REVERT: CH 154 ASP cc_start: 0.7682 (OUTLIER) cc_final: 0.7387 (p0) REVERT: CH 167 LYS cc_start: 0.9174 (mmtm) cc_final: 0.8898 (mptt) REVERT: CH 259 ASP cc_start: 0.7529 (t0) cc_final: 0.7228 (t0) REVERT: CI 214 GLU cc_start: 0.8429 (tm-30) cc_final: 0.8027 (tm-30) REVERT: CI 215 TRP cc_start: 0.9043 (t60) cc_final: 0.8732 (t60) REVERT: CI 262 ASP cc_start: 0.8759 (m-30) cc_final: 0.8482 (m-30) REVERT: CK 70 ILE cc_start: 0.7259 (mm) cc_final: 0.6992 (pt) REVERT: CK 200 ARG cc_start: 0.9139 (OUTLIER) cc_final: 0.8851 (mtt-85) REVERT: CK 280 ARG cc_start: 0.8929 (OUTLIER) cc_final: 0.8651 (mtt180) REVERT: CL 103 MET cc_start: 0.8589 (mmt) cc_final: 0.8298 (mmt) REVERT: CL 133 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8423 (mttt) REVERT: CO 120 TYR cc_start: 0.7991 (OUTLIER) cc_final: 0.7258 (p90) REVERT: CO 282 ASP cc_start: 0.8190 (t0) cc_final: 0.7660 (t0) REVERT: CO 311 ILE cc_start: 0.8855 (OUTLIER) cc_final: 0.8655 (mm) REVERT: CO 319 MET cc_start: 0.8628 (tpp) cc_final: 0.8201 (tpp) REVERT: CP 61 LEU cc_start: 0.9611 (OUTLIER) cc_final: 0.9339 (mt) REVERT: CP 97 ASP cc_start: 0.9040 (m-30) cc_final: 0.8791 (m-30) REVERT: CQ 170 GLU cc_start: 0.8486 (tp30) cc_final: 0.8073 (tp30) REVERT: CR 34 ASP cc_start: 0.8583 (t0) cc_final: 0.8354 (t0) REVERT: CR 84 ARG cc_start: 0.9308 (OUTLIER) cc_final: 0.9029 (mtp-110) REVERT: CR 122 MET cc_start: 0.8809 (mmm) cc_final: 0.8402 (mmt) REVERT: CR 298 ASN cc_start: 0.7418 (t0) cc_final: 0.7000 (t0) REVERT: CU 23 MET cc_start: 0.7819 (mmm) cc_final: 0.7512 (mmm) REVERT: CU 44 MET cc_start: 0.8747 (mtt) cc_final: 0.8499 (mtt) REVERT: CU 47 GLU cc_start: 0.6935 (tp30) cc_final: 0.6691 (tp30) REVERT: CU 58 ASP cc_start: 0.8549 (t70) cc_final: 0.8318 (t70) REVERT: CZ 215 ARG cc_start: 0.8758 (mtp180) cc_final: 0.8480 (ttp-170) REVERT: CZ 262 GLN cc_start: 0.8177 (mp10) cc_final: 0.7765 (mp10) REVERT: CZ 277 PHE cc_start: 0.7088 (OUTLIER) cc_final: 0.6780 (p90) REVERT: CZ 321 MET cc_start: 0.7545 (tpp) cc_final: 0.7181 (tpp) REVERT: CZ 323 ASP cc_start: 0.7792 (t0) cc_final: 0.7494 (t0) REVERT: Ca 287 LEU cc_start: 0.8775 (mt) cc_final: 0.8518 (mt) REVERT: Ca 290 MET cc_start: 0.8387 (OUTLIER) cc_final: 0.7268 (mpp) REVERT: Cb 72 ASN cc_start: 0.8088 (t0) cc_final: 0.7856 (t0) REVERT: Cb 293 GLN cc_start: 0.8171 (mp10) cc_final: 0.7936 (pm20) REVERT: Cd 13 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7396 (ptm-80) REVERT: Cd 55 GLU cc_start: 0.8481 (pp20) cc_final: 0.8273 (tt0) REVERT: Cd 84 LYS cc_start: 0.8974 (OUTLIER) cc_final: 0.8762 (tttt) REVERT: Cd 183 MET cc_start: 0.8851 (tpp) cc_final: 0.8536 (tpt) REVERT: Cd 219 HIS cc_start: 0.8434 (OUTLIER) cc_final: 0.7657 (p-80) REVERT: Cm 27 ASN cc_start: 0.8911 (p0) cc_final: 0.8703 (p0) REVERT: Cm 56 ASN cc_start: 0.8056 (t0) cc_final: 0.7697 (t0) REVERT: Cm 79 PHE cc_start: 0.8504 (p90) cc_final: 0.8267 (p90) REVERT: Cm 95 MET cc_start: 0.7834 (OUTLIER) cc_final: 0.6595 (mmm) REVERT: Cm 107 MET cc_start: 0.7193 (mmm) cc_final: 0.6887 (mtp) REVERT: Cm 128 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.8094 (mtt180) REVERT: Cm 131 HIS cc_start: 0.8335 (m90) cc_final: 0.8076 (m-70) REVERT: Cm 145 ASP cc_start: 0.8428 (m-30) cc_final: 0.8084 (m-30) REVERT: Cm 164 HIS cc_start: 0.8609 (OUTLIER) cc_final: 0.7195 (p-80) REVERT: Cn 245 LYS cc_start: 0.8361 (mttt) cc_final: 0.8068 (mtpt) REVERT: Cp 166 ARG cc_start: 0.7239 (OUTLIER) cc_final: 0.6050 (ptp90) REVERT: Cq 26 MET cc_start: 0.7601 (mtm) cc_final: 0.7075 (mmm) REVERT: Cq 75 ASP cc_start: 0.8436 (m-30) cc_final: 0.8162 (m-30) REVERT: Cq 86 ARG cc_start: 0.8394 (OUTLIER) cc_final: 0.8027 (ttp80) REVERT: Cq 252 GLU cc_start: 0.8519 (tm-30) cc_final: 0.8297 (tt0) REVERT: Cr 53 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7610 (mp0) REVERT: Cr 56 MET cc_start: 0.7626 (ppp) cc_final: 0.7177 (ppp) REVERT: Cr 97 ASP cc_start: 0.6922 (p0) cc_final: 0.6653 (p0) REVERT: Cr 119 ARG cc_start: 0.8723 (OUTLIER) cc_final: 0.8126 (mtm110) REVERT: Cr 168 MET cc_start: 0.8695 (mmm) cc_final: 0.8368 (mmm) REVERT: Cv 107 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7803 (pp) REVERT: Cv 208 LYS cc_start: 0.8617 (OUTLIER) cc_final: 0.8023 (mtmm) REVERT: Cv 210 ASP cc_start: 0.8578 (p0) cc_final: 0.8182 (t70) REVERT: Cv 245 ASN cc_start: 0.9115 (t0) cc_final: 0.8910 (t0) REVERT: Cv 277 GLU cc_start: 0.8064 (tm-30) cc_final: 0.7806 (tm-30) REVERT: Cv 521 LEU cc_start: 0.8853 (OUTLIER) cc_final: 0.8157 (tt) REVERT: Cv 553 GLU cc_start: 0.8400 (OUTLIER) cc_final: 0.8077 (tt0) REVERT: Cv 638 VAL cc_start: 0.8590 (OUTLIER) cc_final: 0.8344 (m) outliers start: 404 outliers final: 299 residues processed: 1600 average time/residue: 0.9434 time to fit residues: 2584.9416 Evaluate side-chains 1593 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 351 poor density : 1242 time to evaluate : 8.375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 158 LEU Chi-restraints excluded: chain DA residue 192 ASP Chi-restraints excluded: chain DA residue 217 ILE Chi-restraints excluded: chain DA residue 227 ILE Chi-restraints excluded: chain DA residue 253 ASP Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 266 VAL Chi-restraints excluded: chain DA residue 301 THR Chi-restraints excluded: chain DA residue 388 VAL Chi-restraints excluded: chain DA residue 400 VAL Chi-restraints excluded: chain DA residue 412 THR Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 579 ASP Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 633 ASP Chi-restraints excluded: chain DA residue 638 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 683 MET Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 711 ILE Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 745 SER Chi-restraints excluded: chain DA residue 757 VAL Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 971 GLU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 997 ASP Chi-restraints excluded: chain DA residue 999 SER Chi-restraints excluded: chain DA residue 1019 ARG Chi-restraints excluded: chain DA residue 1036 HIS Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1051 ASN Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1113 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1152 HIS Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1456 GLN Chi-restraints excluded: chain DA residue 1569 GLU Chi-restraints excluded: chain DA residue 1607 MET Chi-restraints excluded: chain DD residue 22 ASP Chi-restraints excluded: chain DD residue 24 SER Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 200 MET Chi-restraints excluded: chain DD residue 237 THR Chi-restraints excluded: chain DD residue 242 LEU Chi-restraints excluded: chain DD residue 269 LYS Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 386 ASP Chi-restraints excluded: chain DD residue 394 LYS Chi-restraints excluded: chain DD residue 426 ASP Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 453 ASN Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 752 PHE Chi-restraints excluded: chain DD residue 773 MET Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 141 LYS Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 169 ILE Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 210 ILE Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 237 ARG Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 349 THR Chi-restraints excluded: chain DI residue 393 THR Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 140 LEU Chi-restraints excluded: chain DL residue 216 GLU Chi-restraints excluded: chain DL residue 240 GLU Chi-restraints excluded: chain DL residue 243 LEU Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 49 MET Chi-restraints excluded: chain DM residue 75 VAL Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 121 LEU Chi-restraints excluded: chain DM residue 122 LYS Chi-restraints excluded: chain DM residue 145 ILE Chi-restraints excluded: chain DM residue 164 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 118 LEU Chi-restraints excluded: chain DN residue 207 VAL Chi-restraints excluded: chain DN residue 240 THR Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DN residue 286 VAL Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 93 LEU Chi-restraints excluded: chain DO residue 124 CYS Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 147 ARG Chi-restraints excluded: chain DO residue 230 ILE Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 35 ILE Chi-restraints excluded: chain DP residue 37 GLN Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 47 GLU Chi-restraints excluded: chain DQ residue 61 ILE Chi-restraints excluded: chain DQ residue 92 MET Chi-restraints excluded: chain DQ residue 138 MET Chi-restraints excluded: chain DQ residue 265 VAL Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 39 GLN Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 107 LEU Chi-restraints excluded: chain DR residue 146 LEU Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DS residue 31 MET Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 109 VAL Chi-restraints excluded: chain DS residue 131 ARG Chi-restraints excluded: chain DS residue 158 ASP Chi-restraints excluded: chain DS residue 175 CYS Chi-restraints excluded: chain DS residue 199 THR Chi-restraints excluded: chain DS residue 234 LEU Chi-restraints excluded: chain DU residue 73 ARG Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 146 THR Chi-restraints excluded: chain DU residue 161 ILE Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 176 ARG Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DU residue 207 ARG Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 27 MET Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 48 ASN Chi-restraints excluded: chain CE residue 65 ARG Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 90 TYR Chi-restraints excluded: chain CE residue 96 VAL Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 137 LEU Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 204 VAL Chi-restraints excluded: chain CE residue 222 VAL Chi-restraints excluded: chain CE residue 259 THR Chi-restraints excluded: chain CE residue 307 ILE Chi-restraints excluded: chain CE residue 345 ASP Chi-restraints excluded: chain CE residue 364 ARG Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 104 ILE Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 128 VAL Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 134 VAL Chi-restraints excluded: chain CH residue 152 ILE Chi-restraints excluded: chain CH residue 154 ASP Chi-restraints excluded: chain CH residue 177 GLU Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 273 ILE Chi-restraints excluded: chain CI residue 105 THR Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 222 THR Chi-restraints excluded: chain CI residue 240 ASN Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CI residue 280 LYS Chi-restraints excluded: chain CK residue 94 GLU Chi-restraints excluded: chain CK residue 109 VAL Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 200 ARG Chi-restraints excluded: chain CK residue 240 THR Chi-restraints excluded: chain CK residue 276 GLU Chi-restraints excluded: chain CK residue 280 ARG Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 94 VAL Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 132 VAL Chi-restraints excluded: chain CL residue 133 LYS Chi-restraints excluded: chain CL residue 136 THR Chi-restraints excluded: chain CL residue 139 VAL Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 120 TYR Chi-restraints excluded: chain CO residue 127 THR Chi-restraints excluded: chain CO residue 162 THR Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 311 ILE Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 61 LEU Chi-restraints excluded: chain CP residue 96 ILE Chi-restraints excluded: chain CP residue 110 LEU Chi-restraints excluded: chain CP residue 170 SER Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 67 LEU Chi-restraints excluded: chain CQ residue 74 MET Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 125 SER Chi-restraints excluded: chain CQ residue 127 THR Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 76 LEU Chi-restraints excluded: chain CR residue 84 ARG Chi-restraints excluded: chain CR residue 96 GLN Chi-restraints excluded: chain CR residue 109 ASP Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 261 ILE Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CU residue 144 ASN Chi-restraints excluded: chain CU residue 155 SER Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 169 ASN Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 281 VAL Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 50 VAL Chi-restraints excluded: chain Ca residue 149 ARG Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 234 LYS Chi-restraints excluded: chain Ca residue 290 MET Chi-restraints excluded: chain Ca residue 346 MET Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 472 VAL Chi-restraints excluded: chain Ca residue 497 TRP Chi-restraints excluded: chain Ca residue 514 THR Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 543 VAL Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 578 ASP Chi-restraints excluded: chain Cb residue 22 ASP Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 104 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 146 VAL Chi-restraints excluded: chain Cb residue 220 ILE Chi-restraints excluded: chain Cb residue 278 THR Chi-restraints excluded: chain Cd residue 13 ARG Chi-restraints excluded: chain Cd residue 44 GLU Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 116 LYS Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 151 VAL Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 212 THR Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 222 SER Chi-restraints excluded: chain Cd residue 271 ARG Chi-restraints excluded: chain Cd residue 272 GLU Chi-restraints excluded: chain Cd residue 287 GLU Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cj residue 193 ILE Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 94 THR Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 96 CYS Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 114 THR Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 128 ARG Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cm residue 202 THR Chi-restraints excluded: chain Cn residue 199 ILE Chi-restraints excluded: chain Cn residue 200 ARG Chi-restraints excluded: chain Cn residue 212 THR Chi-restraints excluded: chain Cn residue 235 GLU Chi-restraints excluded: chain Cp residue 100 MET Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cp residue 168 ILE Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 86 ARG Chi-restraints excluded: chain Cq residue 121 VAL Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 201 GLU Chi-restraints excluded: chain Cq residue 212 ASP Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cq residue 250 LEU Chi-restraints excluded: chain Cr residue 53 GLU Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 119 ARG Chi-restraints excluded: chain Cr residue 156 GLN Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 107 LEU Chi-restraints excluded: chain Cv residue 160 VAL Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 208 LYS Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 211 ASN Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 284 LYS Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 411 ASN Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 438 PHE Chi-restraints excluded: chain Cv residue 457 ARG Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 553 GLU Chi-restraints excluded: chain Cv residue 596 SER Chi-restraints excluded: chain Cv residue 618 ILE Chi-restraints excluded: chain Cv residue 627 LEU Chi-restraints excluded: chain Cv residue 630 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 859 VAL Chi-restraints excluded: chain Cv residue 861 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 1003 optimal weight: 9.9990 chunk 1057 optimal weight: 3.9990 chunk 964 optimal weight: 2.9990 chunk 1028 optimal weight: 7.9990 chunk 1056 optimal weight: 0.0670 chunk 618 optimal weight: 3.9990 chunk 448 optimal weight: 2.9990 chunk 807 optimal weight: 4.9990 chunk 315 optimal weight: 3.9990 chunk 929 optimal weight: 4.9990 chunk 972 optimal weight: 0.9990 overall best weight: 2.2126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 907 GLN ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DM 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DM 159 HIS ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DP 105 GLN ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CE 248 GLN CH 57 ASN ** CH 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 74 ASN ** CH 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 282 HIS ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CR 53 GLN ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 248 GLN ** CZ 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ca 226 HIS ** Ca 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ca 585 GLN Cb 25 ASN ** Cb 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 81 GLN Cm 144 ASN ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 211 ASN ** Cv 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN ** Cv 807 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 960 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8506 moved from start: 0.3408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 104260 Z= 0.287 Angle : 0.592 15.204 143272 Z= 0.305 Chirality : 0.042 0.381 15425 Planarity : 0.005 0.093 16923 Dihedral : 16.022 179.054 19885 Min Nonbonded Distance : 1.906 Molprobity Statistics. All-atom Clashscore : 11.27 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.59 % Favored : 95.31 % Rotamer: Outliers : 4.26 % Allowed : 18.07 % Favored : 77.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.08), residues: 10893 helix: 1.09 (0.08), residues: 4642 sheet: -0.54 (0.19), residues: 695 loop : -0.72 (0.08), residues: 5556 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRPCb 24 HIS 0.010 0.001 HISCZ 276 PHE 0.020 0.002 PHEDA 254 TYR 0.027 0.002 TYRDN 21 ARG 0.010 0.000 ARGCv 111 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1642 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 1237 time to evaluate : 8.563 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 79 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8696 (pp) REVERT: DA 114 GLU cc_start: 0.8714 (mp0) cc_final: 0.8490 (mp0) REVERT: DA 254 PHE cc_start: 0.8158 (OUTLIER) cc_final: 0.7626 (p90) REVERT: DA 962 SER cc_start: 0.8775 (m) cc_final: 0.8356 (p) REVERT: DA 1456 GLN cc_start: 0.7090 (OUTLIER) cc_final: 0.6701 (mm110) REVERT: DA 1607 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8449 (mmt) REVERT: DA 1650 MET cc_start: 0.7334 (mmm) cc_final: 0.7000 (tpp) REVERT: DD 42 MET cc_start: 0.8744 (mmm) cc_final: 0.8289 (mmm) REVERT: DD 90 MET cc_start: 0.9230 (ttt) cc_final: 0.8981 (ttt) REVERT: DD 92 MET cc_start: 0.9147 (mtp) cc_final: 0.8767 (mtm) REVERT: DD 112 LYS cc_start: 0.9228 (mttt) cc_final: 0.8801 (mtpt) REVERT: DD 146 ARG cc_start: 0.8635 (OUTLIER) cc_final: 0.7978 (mpt-90) REVERT: DD 562 MET cc_start: 0.8686 (mtp) cc_final: 0.8138 (mtm) REVERT: DD 649 GLN cc_start: 0.8727 (mt0) cc_final: 0.8132 (mt0) REVERT: DD 739 GLU cc_start: 0.8318 (mp0) cc_final: 0.7840 (mp0) REVERT: DD 791 LYS cc_start: 0.9297 (mtpp) cc_final: 0.8987 (mttm) REVERT: DI 79 ILE cc_start: 0.9352 (OUTLIER) cc_final: 0.9086 (mt) REVERT: DI 88 GLN cc_start: 0.8697 (tm-30) cc_final: 0.8447 (tt0) REVERT: DI 233 ARG cc_start: 0.8842 (OUTLIER) cc_final: 0.5617 (tmt90) REVERT: DI 237 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.8482 (ttt90) REVERT: DM 84 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8255 (tp) REVERT: DM 237 ASP cc_start: 0.7566 (t70) cc_final: 0.7049 (t0) REVERT: DN 250 TYR cc_start: 0.9172 (m-80) cc_final: 0.8771 (m-80) REVERT: DN 256 TRP cc_start: 0.8616 (t-100) cc_final: 0.8013 (t60) REVERT: DO 147 ARG cc_start: 0.8365 (OUTLIER) cc_final: 0.8017 (ttp-170) REVERT: DO 186 MET cc_start: 0.8821 (mmm) cc_final: 0.8552 (mmm) REVERT: DO 239 LYS cc_start: 0.9308 (ptpt) cc_final: 0.9047 (ptpp) REVERT: DO 255 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.7421 (ppp80) REVERT: DQ 233 TYR cc_start: 0.9103 (m-80) cc_final: 0.8450 (m-80) REVERT: DR 66 SER cc_start: 0.7680 (t) cc_final: 0.7296 (p) REVERT: DR 101 VAL cc_start: 0.8872 (OUTLIER) cc_final: 0.8642 (t) REVERT: DR 146 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8821 (mp) REVERT: DR 188 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.8179 (tttt) REVERT: DS 85 ASP cc_start: 0.7680 (t0) cc_final: 0.7452 (t0) REVERT: DU 59 ASP cc_start: 0.7685 (p0) cc_final: 0.6715 (p0) REVERT: DU 73 ARG cc_start: 0.7825 (OUTLIER) cc_final: 0.7100 (pmt-80) REVERT: DU 165 ASP cc_start: 0.8335 (OUTLIER) cc_final: 0.7938 (p0) REVERT: DU 176 ARG cc_start: 0.7178 (OUTLIER) cc_final: 0.6844 (ptt-90) REVERT: DU 207 ARG cc_start: 0.8803 (OUTLIER) cc_final: 0.8160 (ptt90) REVERT: DZ 17 LEU cc_start: 0.8966 (OUTLIER) cc_final: 0.8507 (tt) REVERT: DZ 59 ASN cc_start: 0.9180 (m-40) cc_final: 0.8836 (t0) REVERT: DZ 63 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8568 (mp) REVERT: Da 20 ARG cc_start: 0.8953 (OUTLIER) cc_final: 0.8464 (ptp90) REVERT: Da 63 MET cc_start: 0.9101 (mtp) cc_final: 0.8660 (mtp) REVERT: CE 16 TYR cc_start: 0.9270 (OUTLIER) cc_final: 0.8155 (t80) REVERT: CE 46 MET cc_start: 0.8975 (mtt) cc_final: 0.8727 (mtt) REVERT: CE 60 TYR cc_start: 0.8708 (m-80) cc_final: 0.8490 (m-80) REVERT: CE 65 ARG cc_start: 0.8262 (OUTLIER) cc_final: 0.7613 (mtp-110) REVERT: CE 141 GLN cc_start: 0.8538 (tt0) cc_final: 0.8315 (tt0) REVERT: CE 143 ASN cc_start: 0.8606 (m-40) cc_final: 0.8172 (m-40) REVERT: CE 243 CYS cc_start: 0.8943 (m) cc_final: 0.8562 (m) REVERT: CE 364 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.7385 (ptm-80) REVERT: CF 32 ASN cc_start: 0.8722 (m-40) cc_final: 0.8419 (m110) REVERT: CF 56 ASN cc_start: 0.7948 (m-40) cc_final: 0.7492 (m-40) REVERT: CF 80 ASP cc_start: 0.8538 (m-30) cc_final: 0.8160 (m-30) REVERT: CH 67 MET cc_start: 0.9142 (tpp) cc_final: 0.8613 (tpt) REVERT: CH 144 ARG cc_start: 0.8038 (ttm-80) cc_final: 0.7697 (ttt-90) REVERT: CH 145 GLU cc_start: 0.8550 (mp0) cc_final: 0.8243 (mp0) REVERT: CH 154 ASP cc_start: 0.7664 (OUTLIER) cc_final: 0.7278 (p0) REVERT: CH 167 LYS cc_start: 0.9225 (mmtm) cc_final: 0.8999 (mptt) REVERT: CH 259 ASP cc_start: 0.7529 (t0) cc_final: 0.7328 (t0) REVERT: CI 214 GLU cc_start: 0.8456 (tm-30) cc_final: 0.8050 (tm-30) REVERT: CK 70 ILE cc_start: 0.7322 (mm) cc_final: 0.7001 (pt) REVERT: CK 94 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7636 (mp0) REVERT: CK 200 ARG cc_start: 0.9215 (OUTLIER) cc_final: 0.8940 (mtt-85) REVERT: CK 280 ARG cc_start: 0.8976 (OUTLIER) cc_final: 0.8676 (mtt180) REVERT: CL 103 MET cc_start: 0.8642 (mmt) cc_final: 0.8338 (mmt) REVERT: CL 133 LYS cc_start: 0.8916 (OUTLIER) cc_final: 0.8593 (mttm) REVERT: CO 70 HIS cc_start: 0.7699 (m-70) cc_final: 0.7424 (m170) REVERT: CO 120 TYR cc_start: 0.8011 (OUTLIER) cc_final: 0.7279 (p90) REVERT: CO 282 ASP cc_start: 0.8325 (t0) cc_final: 0.7749 (t0) REVERT: CO 295 TYR cc_start: 0.8868 (t80) cc_final: 0.8636 (t80) REVERT: CO 304 ASP cc_start: 0.8659 (OUTLIER) cc_final: 0.8239 (p0) REVERT: CO 311 ILE cc_start: 0.8922 (OUTLIER) cc_final: 0.8693 (mm) REVERT: CP 61 LEU cc_start: 0.9634 (OUTLIER) cc_final: 0.9364 (mt) REVERT: CP 97 ASP cc_start: 0.9047 (m-30) cc_final: 0.8656 (m-30) REVERT: CQ 32 LYS cc_start: 0.8680 (tttm) cc_final: 0.8323 (ttpt) REVERT: CR 34 ASP cc_start: 0.8623 (t0) cc_final: 0.8365 (t0) REVERT: CR 84 ARG cc_start: 0.9336 (OUTLIER) cc_final: 0.8970 (mtp-110) REVERT: CR 122 MET cc_start: 0.8802 (mmm) cc_final: 0.8427 (mmt) REVERT: CR 168 ILE cc_start: 0.8659 (OUTLIER) cc_final: 0.8434 (tp) REVERT: CR 298 ASN cc_start: 0.7316 (t0) cc_final: 0.6893 (t0) REVERT: CU 47 GLU cc_start: 0.6986 (tp30) cc_final: 0.6781 (tp30) REVERT: CU 58 ASP cc_start: 0.8615 (t70) cc_final: 0.8376 (t70) REVERT: CZ 215 ARG cc_start: 0.8763 (mtp180) cc_final: 0.8527 (ttp-170) REVERT: CZ 262 GLN cc_start: 0.8182 (mp10) cc_final: 0.7829 (mp10) REVERT: CZ 277 PHE cc_start: 0.7058 (OUTLIER) cc_final: 0.6700 (p90) REVERT: CZ 321 MET cc_start: 0.7525 (tpp) cc_final: 0.7278 (tpp) REVERT: CZ 323 ASP cc_start: 0.7626 (t0) cc_final: 0.7351 (t0) REVERT: Ca 287 LEU cc_start: 0.8935 (mt) cc_final: 0.8643 (mt) REVERT: Ca 290 MET cc_start: 0.8516 (OUTLIER) cc_final: 0.7528 (mpp) REVERT: Cb 72 ASN cc_start: 0.8217 (t0) cc_final: 0.7888 (t0) REVERT: Cb 81 GLN cc_start: 0.9039 (mm-40) cc_final: 0.8768 (mm-40) REVERT: Cb 293 GLN cc_start: 0.8286 (mp10) cc_final: 0.8022 (pm20) REVERT: Cd 55 GLU cc_start: 0.8533 (pp20) cc_final: 0.8302 (tt0) REVERT: Cd 84 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8804 (pttt) REVERT: Cd 183 MET cc_start: 0.8921 (tpp) cc_final: 0.8599 (tpt) REVERT: Cd 219 HIS cc_start: 0.8555 (OUTLIER) cc_final: 0.7615 (p-80) REVERT: Cm 56 ASN cc_start: 0.8101 (t0) cc_final: 0.7712 (t0) REVERT: Cm 79 PHE cc_start: 0.8618 (p90) cc_final: 0.8376 (p90) REVERT: Cm 95 MET cc_start: 0.7884 (OUTLIER) cc_final: 0.6624 (mmm) REVERT: Cm 128 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.7899 (mtt180) REVERT: Cm 131 HIS cc_start: 0.8368 (m90) cc_final: 0.8115 (m-70) REVERT: Cm 145 ASP cc_start: 0.8478 (m-30) cc_final: 0.8116 (m-30) REVERT: Cm 164 HIS cc_start: 0.8732 (OUTLIER) cc_final: 0.7309 (p-80) REVERT: Cn 206 GLU cc_start: 0.7793 (mp0) cc_final: 0.7573 (mp0) REVERT: Cn 245 LYS cc_start: 0.8290 (mttt) cc_final: 0.8019 (mtpt) REVERT: Cp 166 ARG cc_start: 0.7332 (OUTLIER) cc_final: 0.6144 (ptp90) REVERT: Cq 26 MET cc_start: 0.7355 (mtm) cc_final: 0.6855 (mmm) REVERT: Cq 75 ASP cc_start: 0.8482 (m-30) cc_final: 0.8175 (m-30) REVERT: Cq 79 MET cc_start: 0.8181 (ttp) cc_final: 0.7824 (ttp) REVERT: Cq 86 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.8000 (ttp80) REVERT: Cq 252 GLU cc_start: 0.8584 (tm-30) cc_final: 0.8346 (tt0) REVERT: Cr 53 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7719 (mp0) REVERT: Cr 56 MET cc_start: 0.7280 (ppp) cc_final: 0.6939 (ppp) REVERT: Cr 97 ASP cc_start: 0.7022 (p0) cc_final: 0.6688 (p0) REVERT: Cr 119 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.8248 (mtm110) REVERT: Cv 208 LYS cc_start: 0.8790 (OUTLIER) cc_final: 0.8467 (mttp) REVERT: Cv 210 ASP cc_start: 0.8513 (p0) cc_final: 0.8239 (t70) REVERT: Cv 277 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7840 (tm-30) REVERT: Cv 521 LEU cc_start: 0.8916 (OUTLIER) cc_final: 0.8216 (tt) REVERT: Cv 553 GLU cc_start: 0.8438 (OUTLIER) cc_final: 0.8139 (tt0) REVERT: Cv 638 VAL cc_start: 0.8646 (OUTLIER) cc_final: 0.8391 (m) outliers start: 405 outliers final: 308 residues processed: 1534 average time/residue: 0.9662 time to fit residues: 2530.5025 Evaluate side-chains 1560 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1202 time to evaluate : 8.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 158 LEU Chi-restraints excluded: chain DA residue 192 ASP Chi-restraints excluded: chain DA residue 217 ILE Chi-restraints excluded: chain DA residue 227 ILE Chi-restraints excluded: chain DA residue 253 ASP Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 266 VAL Chi-restraints excluded: chain DA residue 301 THR Chi-restraints excluded: chain DA residue 388 VAL Chi-restraints excluded: chain DA residue 400 VAL Chi-restraints excluded: chain DA residue 412 THR Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 503 SER Chi-restraints excluded: chain DA residue 579 ASP Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 633 ASP Chi-restraints excluded: chain DA residue 638 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 711 ILE Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 745 SER Chi-restraints excluded: chain DA residue 757 VAL Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 971 GLU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 997 ASP Chi-restraints excluded: chain DA residue 999 SER Chi-restraints excluded: chain DA residue 1019 ARG Chi-restraints excluded: chain DA residue 1036 HIS Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1051 ASN Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1113 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1152 HIS Chi-restraints excluded: chain DA residue 1411 THR Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1456 GLN Chi-restraints excluded: chain DA residue 1569 GLU Chi-restraints excluded: chain DA residue 1607 MET Chi-restraints excluded: chain DD residue 22 ASP Chi-restraints excluded: chain DD residue 24 SER Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 147 MET Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 200 MET Chi-restraints excluded: chain DD residue 237 THR Chi-restraints excluded: chain DD residue 269 LYS Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 372 VAL Chi-restraints excluded: chain DD residue 394 LYS Chi-restraints excluded: chain DD residue 426 ASP Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 453 ASN Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 752 PHE Chi-restraints excluded: chain DD residue 773 MET Chi-restraints excluded: chain DI residue 30 GLN Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 141 LYS Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 169 ILE Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 191 VAL Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 210 ILE Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 237 ARG Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 349 THR Chi-restraints excluded: chain DI residue 393 THR Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 140 LEU Chi-restraints excluded: chain DL residue 216 GLU Chi-restraints excluded: chain DL residue 243 LEU Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 75 VAL Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 121 LEU Chi-restraints excluded: chain DM residue 122 LYS Chi-restraints excluded: chain DM residue 145 ILE Chi-restraints excluded: chain DM residue 164 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DM residue 263 VAL Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 207 VAL Chi-restraints excluded: chain DN residue 240 THR Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DN residue 286 VAL Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 93 LEU Chi-restraints excluded: chain DO residue 124 CYS Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 135 THR Chi-restraints excluded: chain DO residue 147 ARG Chi-restraints excluded: chain DO residue 230 ILE Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 35 ILE Chi-restraints excluded: chain DP residue 37 GLN Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 50 THR Chi-restraints excluded: chain DQ residue 61 ILE Chi-restraints excluded: chain DQ residue 138 MET Chi-restraints excluded: chain DQ residue 265 VAL Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 39 GLN Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 99 ASN Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 107 LEU Chi-restraints excluded: chain DR residue 146 LEU Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DS residue 31 MET Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 109 VAL Chi-restraints excluded: chain DS residue 158 ASP Chi-restraints excluded: chain DS residue 175 CYS Chi-restraints excluded: chain DS residue 199 THR Chi-restraints excluded: chain DU residue 73 ARG Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 107 LYS Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 176 ARG Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DU residue 207 ARG Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 27 MET Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain Da residue 15 CYS Chi-restraints excluded: chain Da residue 20 ARG Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 48 ASN Chi-restraints excluded: chain CE residue 65 ARG Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 96 VAL Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 137 LEU Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 204 VAL Chi-restraints excluded: chain CE residue 259 THR Chi-restraints excluded: chain CE residue 307 ILE Chi-restraints excluded: chain CE residue 345 ASP Chi-restraints excluded: chain CE residue 364 ARG Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 59 LEU Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 104 ILE Chi-restraints excluded: chain CF residue 135 SER Chi-restraints excluded: chain CF residue 155 SER Chi-restraints excluded: chain CH residue 78 SER Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 134 VAL Chi-restraints excluded: chain CH residue 152 ILE Chi-restraints excluded: chain CH residue 154 ASP Chi-restraints excluded: chain CH residue 172 VAL Chi-restraints excluded: chain CH residue 177 GLU Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 254 ILE Chi-restraints excluded: chain CH residue 273 ILE Chi-restraints excluded: chain CI residue 105 THR Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 222 THR Chi-restraints excluded: chain CI residue 240 ASN Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CI residue 280 LYS Chi-restraints excluded: chain CK residue 94 GLU Chi-restraints excluded: chain CK residue 109 VAL Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 200 ARG Chi-restraints excluded: chain CK residue 240 THR Chi-restraints excluded: chain CK residue 276 GLU Chi-restraints excluded: chain CK residue 280 ARG Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 94 VAL Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 133 LYS Chi-restraints excluded: chain CL residue 136 THR Chi-restraints excluded: chain CL residue 139 VAL Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 120 TYR Chi-restraints excluded: chain CO residue 127 THR Chi-restraints excluded: chain CO residue 162 THR Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 304 ASP Chi-restraints excluded: chain CO residue 311 ILE Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 50 THR Chi-restraints excluded: chain CP residue 61 LEU Chi-restraints excluded: chain CP residue 95 ASP Chi-restraints excluded: chain CP residue 96 ILE Chi-restraints excluded: chain CP residue 110 LEU Chi-restraints excluded: chain CP residue 170 SER Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 74 MET Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 125 SER Chi-restraints excluded: chain CQ residue 127 THR Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 76 LEU Chi-restraints excluded: chain CR residue 84 ARG Chi-restraints excluded: chain CR residue 92 ILE Chi-restraints excluded: chain CR residue 96 GLN Chi-restraints excluded: chain CR residue 168 ILE Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 261 ILE Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CU residue 144 ASN Chi-restraints excluded: chain CU residue 155 SER Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 169 ASN Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 281 VAL Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 181 GLU Chi-restraints excluded: chain Ca residue 212 VAL Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 234 LYS Chi-restraints excluded: chain Ca residue 290 MET Chi-restraints excluded: chain Ca residue 346 MET Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 472 VAL Chi-restraints excluded: chain Ca residue 497 TRP Chi-restraints excluded: chain Ca residue 514 THR Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 543 VAL Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 578 ASP Chi-restraints excluded: chain Cb residue 22 ASP Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 104 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 146 VAL Chi-restraints excluded: chain Cb residue 220 ILE Chi-restraints excluded: chain Cb residue 278 THR Chi-restraints excluded: chain Cd residue 44 GLU Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 116 LYS Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 151 VAL Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 212 THR Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 222 SER Chi-restraints excluded: chain Cd residue 272 GLU Chi-restraints excluded: chain Cd residue 287 GLU Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 94 ILE Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cj residue 193 ILE Chi-restraints excluded: chain Cm residue 28 GLN Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 94 THR Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 96 CYS Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 114 THR Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 128 ARG Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cm residue 202 THR Chi-restraints excluded: chain Cn residue 199 ILE Chi-restraints excluded: chain Cn residue 200 ARG Chi-restraints excluded: chain Cn residue 212 THR Chi-restraints excluded: chain Cn residue 235 GLU Chi-restraints excluded: chain Cp residue 30 LEU Chi-restraints excluded: chain Cp residue 100 MET Chi-restraints excluded: chain Cp residue 166 ARG Chi-restraints excluded: chain Cp residue 168 ILE Chi-restraints excluded: chain Cp residue 171 MET Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 86 ARG Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 201 GLU Chi-restraints excluded: chain Cq residue 212 ASP Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cq residue 250 LEU Chi-restraints excluded: chain Cr residue 53 GLU Chi-restraints excluded: chain Cr residue 102 PHE Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 119 ARG Chi-restraints excluded: chain Cr residue 156 GLN Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 160 VAL Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 208 LYS Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 211 ASN Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 284 LYS Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 438 PHE Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 553 GLU Chi-restraints excluded: chain Cv residue 596 SER Chi-restraints excluded: chain Cv residue 618 ILE Chi-restraints excluded: chain Cv residue 627 LEU Chi-restraints excluded: chain Cv residue 630 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 859 VAL Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 960 GLN Chi-restraints excluded: chain Cv residue 969 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 1024 optimal weight: 2.9990 chunk 675 optimal weight: 4.9990 chunk 1087 optimal weight: 8.9990 chunk 663 optimal weight: 3.9990 chunk 515 optimal weight: 0.6980 chunk 755 optimal weight: 2.9990 chunk 1140 optimal weight: 9.9990 chunk 1049 optimal weight: 0.8980 chunk 908 optimal weight: 0.8980 chunk 94 optimal weight: 4.9990 chunk 701 optimal weight: 4.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 907 GLN ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DM 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CE 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 57 ASN ** CH 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 74 ASN ** CH 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** CH 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CO 429 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CR 53 GLN ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 248 GLN ** CZ 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ca 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cm 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 81 GLN Cm 144 ASN ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 160 GLN Cr 11 ASN ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 211 ASN ** Cv 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN ** Cv 807 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 960 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8493 moved from start: 0.3475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 104260 Z= 0.238 Angle : 0.576 14.976 143272 Z= 0.296 Chirality : 0.041 0.374 15425 Planarity : 0.004 0.092 16923 Dihedral : 16.009 179.136 19885 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 11.30 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.47 % Favored : 95.43 % Rotamer: Outliers : 3.93 % Allowed : 18.59 % Favored : 77.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.08), residues: 10893 helix: 1.13 (0.08), residues: 4633 sheet: -0.53 (0.19), residues: 696 loop : -0.72 (0.08), residues: 5564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRPCb 24 HIS 0.010 0.001 HISCZ 276 PHE 0.018 0.001 PHECv1025 TYR 0.024 0.001 TYRDN 21 ARG 0.017 0.000 ARGCr 10 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21786 Ramachandran restraints generated. 10893 Oldfield, 0 Emsley, 10893 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1616 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 1242 time to evaluate : 8.605 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 TARDY: cannot create tardy model for: "GLNCZ 248 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: DA 79 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8689 (pp) REVERT: DA 114 GLU cc_start: 0.8733 (mp0) cc_final: 0.8472 (mp0) REVERT: DA 254 PHE cc_start: 0.8104 (OUTLIER) cc_final: 0.7593 (p90) REVERT: DA 962 SER cc_start: 0.8821 (m) cc_final: 0.8280 (p) REVERT: DA 1456 GLN cc_start: 0.7093 (OUTLIER) cc_final: 0.6687 (mm110) REVERT: DA 1607 MET cc_start: 0.8935 (OUTLIER) cc_final: 0.8367 (mmt) REVERT: DA 1650 MET cc_start: 0.7323 (mmm) cc_final: 0.6997 (tpp) REVERT: DD 90 MET cc_start: 0.9231 (ttt) cc_final: 0.9013 (ttt) REVERT: DD 92 MET cc_start: 0.9097 (mtp) cc_final: 0.8716 (mtm) REVERT: DD 112 LYS cc_start: 0.9224 (mttt) cc_final: 0.8795 (mtpt) REVERT: DD 146 ARG cc_start: 0.8617 (OUTLIER) cc_final: 0.7998 (mpt-90) REVERT: DD 562 MET cc_start: 0.8673 (mtp) cc_final: 0.8126 (mtm) REVERT: DD 649 GLN cc_start: 0.8699 (mt0) cc_final: 0.8132 (mt0) REVERT: DD 739 GLU cc_start: 0.8317 (mp0) cc_final: 0.7834 (mp0) REVERT: DD 791 LYS cc_start: 0.9304 (mtpp) cc_final: 0.8998 (mttm) REVERT: DI 79 ILE cc_start: 0.9348 (OUTLIER) cc_final: 0.9088 (mt) REVERT: DI 88 GLN cc_start: 0.8690 (tm-30) cc_final: 0.8440 (tt0) REVERT: DI 233 ARG cc_start: 0.8832 (OUTLIER) cc_final: 0.5667 (tmt90) REVERT: DI 237 ARG cc_start: 0.8739 (OUTLIER) cc_final: 0.8478 (ttt90) REVERT: DM 84 LEU cc_start: 0.8658 (OUTLIER) cc_final: 0.8234 (tp) REVERT: DM 237 ASP cc_start: 0.7492 (t70) cc_final: 0.6955 (t0) REVERT: DN 256 TRP cc_start: 0.8608 (t-100) cc_final: 0.8023 (t60) REVERT: DO 83 ARG cc_start: 0.6925 (ttm170) cc_final: 0.6675 (ttm-80) REVERT: DO 97 TYR cc_start: 0.8353 (m-80) cc_final: 0.7833 (m-80) REVERT: DO 147 ARG cc_start: 0.8326 (OUTLIER) cc_final: 0.7966 (ttp-170) REVERT: DO 186 MET cc_start: 0.8802 (mmm) cc_final: 0.8530 (mmm) REVERT: DO 239 LYS cc_start: 0.9317 (ptpt) cc_final: 0.9045 (ptpp) REVERT: DO 255 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.7293 (ppp80) REVERT: DQ 233 TYR cc_start: 0.9084 (m-80) cc_final: 0.8452 (m-80) REVERT: DR 66 SER cc_start: 0.7674 (t) cc_final: 0.7297 (p) REVERT: DR 101 VAL cc_start: 0.8820 (OUTLIER) cc_final: 0.8561 (t) REVERT: DR 146 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8805 (mp) REVERT: DR 188 LYS cc_start: 0.8565 (OUTLIER) cc_final: 0.8189 (tttt) REVERT: DS 85 ASP cc_start: 0.7675 (t0) cc_final: 0.7452 (t0) REVERT: DU 165 ASP cc_start: 0.8287 (OUTLIER) cc_final: 0.7977 (p0) REVERT: DU 176 ARG cc_start: 0.7182 (OUTLIER) cc_final: 0.6854 (ptt-90) REVERT: DU 207 ARG cc_start: 0.8829 (OUTLIER) cc_final: 0.8294 (ptt90) REVERT: DZ 17 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8496 (tt) REVERT: DZ 59 ASN cc_start: 0.9181 (m-40) cc_final: 0.8846 (t0) REVERT: DZ 63 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8359 (mp) REVERT: Da 20 ARG cc_start: 0.8949 (OUTLIER) cc_final: 0.8505 (ptp90) REVERT: Da 63 MET cc_start: 0.9090 (mtp) cc_final: 0.8628 (mtp) REVERT: CE 16 TYR cc_start: 0.9231 (OUTLIER) cc_final: 0.8162 (t80) REVERT: CE 46 MET cc_start: 0.8970 (mtt) cc_final: 0.8712 (mtt) REVERT: CE 60 TYR cc_start: 0.8684 (m-80) cc_final: 0.8469 (m-80) REVERT: CE 65 ARG cc_start: 0.8278 (OUTLIER) cc_final: 0.7651 (mtp-110) REVERT: CE 141 GLN cc_start: 0.8520 (tt0) cc_final: 0.8303 (tt0) REVERT: CE 143 ASN cc_start: 0.8616 (m-40) cc_final: 0.8182 (m-40) REVERT: CE 243 CYS cc_start: 0.8940 (m) cc_final: 0.8567 (m) REVERT: CE 364 ARG cc_start: 0.8655 (OUTLIER) cc_final: 0.7392 (ptm-80) REVERT: CF 4 TYR cc_start: 0.8403 (m-80) cc_final: 0.8112 (m-10) REVERT: CF 32 ASN cc_start: 0.8682 (m-40) cc_final: 0.8407 (m110) REVERT: CF 56 ASN cc_start: 0.7946 (m-40) cc_final: 0.7494 (m-40) REVERT: CF 80 ASP cc_start: 0.8507 (m-30) cc_final: 0.8092 (m-30) REVERT: CH 67 MET cc_start: 0.9106 (tpp) cc_final: 0.8581 (tpt) REVERT: CH 145 GLU cc_start: 0.8506 (mp0) cc_final: 0.8206 (mp0) REVERT: CH 154 ASP cc_start: 0.7806 (OUTLIER) cc_final: 0.7377 (p0) REVERT: CH 167 LYS cc_start: 0.9218 (mmtm) cc_final: 0.8975 (mptt) REVERT: CH 242 ASN cc_start: 0.9032 (t0) cc_final: 0.8799 (t0) REVERT: CI 214 GLU cc_start: 0.8433 (tm-30) cc_final: 0.8026 (tm-30) REVERT: CI 262 ASP cc_start: 0.8630 (m-30) cc_final: 0.8420 (m-30) REVERT: CK 70 ILE cc_start: 0.7297 (mm) cc_final: 0.7002 (pt) REVERT: CK 94 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7617 (mp0) REVERT: CK 200 ARG cc_start: 0.9199 (OUTLIER) cc_final: 0.8873 (mtt-85) REVERT: CK 280 ARG cc_start: 0.8968 (OUTLIER) cc_final: 0.8635 (mtt180) REVERT: CL 103 MET cc_start: 0.8588 (mmt) cc_final: 0.8309 (mmt) REVERT: CL 133 LYS cc_start: 0.8890 (OUTLIER) cc_final: 0.8551 (mttm) REVERT: CO 70 HIS cc_start: 0.7687 (m-70) cc_final: 0.7419 (m170) REVERT: CO 120 TYR cc_start: 0.8008 (OUTLIER) cc_final: 0.7273 (p90) REVERT: CO 282 ASP cc_start: 0.8327 (t0) cc_final: 0.7765 (t0) REVERT: CO 304 ASP cc_start: 0.8651 (OUTLIER) cc_final: 0.8232 (p0) REVERT: CO 311 ILE cc_start: 0.8920 (OUTLIER) cc_final: 0.8688 (mm) REVERT: CP 61 LEU cc_start: 0.9619 (OUTLIER) cc_final: 0.9363 (mt) REVERT: CP 97 ASP cc_start: 0.9072 (m-30) cc_final: 0.8844 (m-30) REVERT: CQ 32 LYS cc_start: 0.8654 (tttm) cc_final: 0.8307 (ttpt) REVERT: CQ 170 GLU cc_start: 0.8475 (tp30) cc_final: 0.8063 (tp30) REVERT: CR 34 ASP cc_start: 0.8617 (t0) cc_final: 0.8373 (t0) REVERT: CR 84 ARG cc_start: 0.9334 (OUTLIER) cc_final: 0.9072 (mtp-110) REVERT: CR 168 ILE cc_start: 0.8626 (OUTLIER) cc_final: 0.8410 (tp) REVERT: CR 298 ASN cc_start: 0.7276 (t0) cc_final: 0.6891 (t0) REVERT: CU 44 MET cc_start: 0.8613 (mtt) cc_final: 0.8388 (mtt) REVERT: CU 47 GLU cc_start: 0.6911 (tp30) cc_final: 0.6631 (tp30) REVERT: CZ 215 ARG cc_start: 0.8752 (mtp180) cc_final: 0.8518 (ttp-170) REVERT: CZ 262 GLN cc_start: 0.8143 (mp10) cc_final: 0.7813 (mp10) REVERT: CZ 277 PHE cc_start: 0.7007 (OUTLIER) cc_final: 0.6694 (p90) REVERT: CZ 321 MET cc_start: 0.7566 (tpp) cc_final: 0.7286 (tpp) REVERT: CZ 323 ASP cc_start: 0.7701 (t0) cc_final: 0.7397 (t0) REVERT: Ca 287 LEU cc_start: 0.8904 (mt) cc_final: 0.8642 (mt) REVERT: Ca 290 MET cc_start: 0.8489 (OUTLIER) cc_final: 0.7330 (mpp) REVERT: Cb 72 ASN cc_start: 0.8183 (t0) cc_final: 0.7879 (t0) REVERT: Cb 293 GLN cc_start: 0.8278 (mp10) cc_final: 0.8028 (pm20) REVERT: Cd 55 GLU cc_start: 0.8508 (pp20) cc_final: 0.8288 (tt0) REVERT: Cd 84 LYS cc_start: 0.9040 (OUTLIER) cc_final: 0.8757 (pttt) REVERT: Cd 183 MET cc_start: 0.8907 (tpp) cc_final: 0.8579 (tpt) REVERT: Cm 56 ASN cc_start: 0.8128 (t0) cc_final: 0.7749 (t0) REVERT: Cm 79 PHE cc_start: 0.8631 (p90) cc_final: 0.8373 (p90) REVERT: Cm 95 MET cc_start: 0.7841 (OUTLIER) cc_final: 0.6595 (mmm) REVERT: Cm 128 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7882 (mtt180) REVERT: Cm 131 HIS cc_start: 0.8354 (m90) cc_final: 0.8099 (m-70) REVERT: Cm 145 ASP cc_start: 0.8445 (m-30) cc_final: 0.8084 (m-30) REVERT: Cm 164 HIS cc_start: 0.8681 (OUTLIER) cc_final: 0.7282 (p-80) REVERT: Cn 206 GLU cc_start: 0.7783 (mp0) cc_final: 0.7572 (mp0) REVERT: Cn 245 LYS cc_start: 0.8302 (mttt) cc_final: 0.8039 (mtpt) REVERT: Cq 26 MET cc_start: 0.7448 (mtm) cc_final: 0.6997 (mmm) REVERT: Cq 75 ASP cc_start: 0.8467 (m-30) cc_final: 0.8152 (m-30) REVERT: Cq 79 MET cc_start: 0.8150 (ttp) cc_final: 0.7840 (ttp) REVERT: Cq 86 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.8059 (ttp80) REVERT: Cq 252 GLU cc_start: 0.8563 (tm-30) cc_final: 0.8324 (tt0) REVERT: Cr 53 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7712 (mp0) REVERT: Cr 97 ASP cc_start: 0.7038 (p0) cc_final: 0.6650 (p0) REVERT: Cr 119 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.8255 (mtm110) REVERT: Cv 208 LYS cc_start: 0.8694 (OUTLIER) cc_final: 0.8083 (mtmm) REVERT: Cv 210 ASP cc_start: 0.8649 (p0) cc_final: 0.8228 (t70) REVERT: Cv 277 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7822 (tm-30) REVERT: Cv 521 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8210 (tt) REVERT: Cv 553 GLU cc_start: 0.8421 (OUTLIER) cc_final: 0.8108 (tt0) REVERT: Cv 638 VAL cc_start: 0.8611 (OUTLIER) cc_final: 0.8369 (m) outliers start: 374 outliers final: 310 residues processed: 1517 average time/residue: 0.9769 time to fit residues: 2548.7589 Evaluate side-chains 1572 residues out of total 9591 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1215 time to evaluate : 8.411 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain DA residue 41 PHE Chi-restraints excluded: chain DA residue 79 LEU Chi-restraints excluded: chain DA residue 87 THR Chi-restraints excluded: chain DA residue 158 LEU Chi-restraints excluded: chain DA residue 192 ASP Chi-restraints excluded: chain DA residue 217 ILE Chi-restraints excluded: chain DA residue 227 ILE Chi-restraints excluded: chain DA residue 253 ASP Chi-restraints excluded: chain DA residue 254 PHE Chi-restraints excluded: chain DA residue 266 VAL Chi-restraints excluded: chain DA residue 301 THR Chi-restraints excluded: chain DA residue 388 VAL Chi-restraints excluded: chain DA residue 400 VAL Chi-restraints excluded: chain DA residue 412 THR Chi-restraints excluded: chain DA residue 493 TRP Chi-restraints excluded: chain DA residue 503 SER Chi-restraints excluded: chain DA residue 579 ASP Chi-restraints excluded: chain DA residue 583 VAL Chi-restraints excluded: chain DA residue 602 LEU Chi-restraints excluded: chain DA residue 633 ASP Chi-restraints excluded: chain DA residue 638 LEU Chi-restraints excluded: chain DA residue 650 LEU Chi-restraints excluded: chain DA residue 703 THR Chi-restraints excluded: chain DA residue 711 ILE Chi-restraints excluded: chain DA residue 712 VAL Chi-restraints excluded: chain DA residue 745 SER Chi-restraints excluded: chain DA residue 757 VAL Chi-restraints excluded: chain DA residue 849 THR Chi-restraints excluded: chain DA residue 935 MET Chi-restraints excluded: chain DA residue 942 LEU Chi-restraints excluded: chain DA residue 971 GLU Chi-restraints excluded: chain DA residue 973 LEU Chi-restraints excluded: chain DA residue 997 ASP Chi-restraints excluded: chain DA residue 999 SER Chi-restraints excluded: chain DA residue 1019 ARG Chi-restraints excluded: chain DA residue 1036 HIS Chi-restraints excluded: chain DA residue 1041 THR Chi-restraints excluded: chain DA residue 1051 ASN Chi-restraints excluded: chain DA residue 1062 TYR Chi-restraints excluded: chain DA residue 1077 ARG Chi-restraints excluded: chain DA residue 1113 LEU Chi-restraints excluded: chain DA residue 1145 THR Chi-restraints excluded: chain DA residue 1152 HIS Chi-restraints excluded: chain DA residue 1411 THR Chi-restraints excluded: chain DA residue 1431 TYR Chi-restraints excluded: chain DA residue 1456 GLN Chi-restraints excluded: chain DA residue 1569 GLU Chi-restraints excluded: chain DA residue 1607 MET Chi-restraints excluded: chain DD residue 22 ASP Chi-restraints excluded: chain DD residue 24 SER Chi-restraints excluded: chain DD residue 54 ASP Chi-restraints excluded: chain DD residue 146 ARG Chi-restraints excluded: chain DD residue 147 MET Chi-restraints excluded: chain DD residue 149 SER Chi-restraints excluded: chain DD residue 200 MET Chi-restraints excluded: chain DD residue 237 THR Chi-restraints excluded: chain DD residue 269 LYS Chi-restraints excluded: chain DD residue 282 VAL Chi-restraints excluded: chain DD residue 372 VAL Chi-restraints excluded: chain DD residue 394 LYS Chi-restraints excluded: chain DD residue 426 ASP Chi-restraints excluded: chain DD residue 452 LEU Chi-restraints excluded: chain DD residue 453 ASN Chi-restraints excluded: chain DD residue 454 THR Chi-restraints excluded: chain DD residue 504 ASN Chi-restraints excluded: chain DD residue 624 THR Chi-restraints excluded: chain DD residue 752 PHE Chi-restraints excluded: chain DD residue 773 MET Chi-restraints excluded: chain DI residue 30 GLN Chi-restraints excluded: chain DI residue 79 ILE Chi-restraints excluded: chain DI residue 141 LYS Chi-restraints excluded: chain DI residue 164 GLU Chi-restraints excluded: chain DI residue 169 ILE Chi-restraints excluded: chain DI residue 172 LEU Chi-restraints excluded: chain DI residue 191 VAL Chi-restraints excluded: chain DI residue 192 THR Chi-restraints excluded: chain DI residue 210 ILE Chi-restraints excluded: chain DI residue 232 TYR Chi-restraints excluded: chain DI residue 233 ARG Chi-restraints excluded: chain DI residue 237 ARG Chi-restraints excluded: chain DI residue 338 GLU Chi-restraints excluded: chain DI residue 349 THR Chi-restraints excluded: chain DI residue 393 THR Chi-restraints excluded: chain DI residue 397 LYS Chi-restraints excluded: chain DI residue 406 THR Chi-restraints excluded: chain DL residue 140 LEU Chi-restraints excluded: chain DL residue 240 GLU Chi-restraints excluded: chain DL residue 243 LEU Chi-restraints excluded: chain DM residue 15 LEU Chi-restraints excluded: chain DM residue 46 PHE Chi-restraints excluded: chain DM residue 75 VAL Chi-restraints excluded: chain DM residue 84 LEU Chi-restraints excluded: chain DM residue 121 LEU Chi-restraints excluded: chain DM residue 122 LYS Chi-restraints excluded: chain DM residue 145 ILE Chi-restraints excluded: chain DM residue 164 ILE Chi-restraints excluded: chain DM residue 199 LEU Chi-restraints excluded: chain DM residue 225 LEU Chi-restraints excluded: chain DM residue 263 VAL Chi-restraints excluded: chain DN residue 23 VAL Chi-restraints excluded: chain DN residue 207 VAL Chi-restraints excluded: chain DN residue 240 THR Chi-restraints excluded: chain DN residue 246 GLN Chi-restraints excluded: chain DN residue 286 VAL Chi-restraints excluded: chain DO residue 62 LEU Chi-restraints excluded: chain DO residue 73 LEU Chi-restraints excluded: chain DO residue 93 LEU Chi-restraints excluded: chain DO residue 124 CYS Chi-restraints excluded: chain DO residue 125 LEU Chi-restraints excluded: chain DO residue 135 THR Chi-restraints excluded: chain DO residue 147 ARG Chi-restraints excluded: chain DO residue 230 ILE Chi-restraints excluded: chain DO residue 255 ARG Chi-restraints excluded: chain DP residue 21 MET Chi-restraints excluded: chain DP residue 23 LEU Chi-restraints excluded: chain DP residue 35 ILE Chi-restraints excluded: chain DP residue 37 GLN Chi-restraints excluded: chain DQ residue 16 LEU Chi-restraints excluded: chain DQ residue 50 THR Chi-restraints excluded: chain DQ residue 61 ILE Chi-restraints excluded: chain DQ residue 138 MET Chi-restraints excluded: chain DQ residue 265 VAL Chi-restraints excluded: chain DR residue 32 VAL Chi-restraints excluded: chain DR residue 39 GLN Chi-restraints excluded: chain DR residue 60 VAL Chi-restraints excluded: chain DR residue 91 THR Chi-restraints excluded: chain DR residue 101 VAL Chi-restraints excluded: chain DR residue 107 LEU Chi-restraints excluded: chain DR residue 146 LEU Chi-restraints excluded: chain DR residue 188 LYS Chi-restraints excluded: chain DS residue 31 MET Chi-restraints excluded: chain DS residue 56 LEU Chi-restraints excluded: chain DS residue 109 VAL Chi-restraints excluded: chain DS residue 158 ASP Chi-restraints excluded: chain DS residue 175 CYS Chi-restraints excluded: chain DS residue 199 THR Chi-restraints excluded: chain DS residue 241 GLU Chi-restraints excluded: chain DU residue 73 ARG Chi-restraints excluded: chain DU residue 90 VAL Chi-restraints excluded: chain DU residue 107 LYS Chi-restraints excluded: chain DU residue 165 ASP Chi-restraints excluded: chain DU residue 176 ARG Chi-restraints excluded: chain DU residue 186 GLU Chi-restraints excluded: chain DU residue 207 ARG Chi-restraints excluded: chain DZ residue 17 LEU Chi-restraints excluded: chain DZ residue 27 MET Chi-restraints excluded: chain DZ residue 63 LEU Chi-restraints excluded: chain DZ residue 74 MET Chi-restraints excluded: chain Da residue 15 CYS Chi-restraints excluded: chain Da residue 20 ARG Chi-restraints excluded: chain CE residue 16 TYR Chi-restraints excluded: chain CE residue 48 ASN Chi-restraints excluded: chain CE residue 65 ARG Chi-restraints excluded: chain CE residue 87 ILE Chi-restraints excluded: chain CE residue 96 VAL Chi-restraints excluded: chain CE residue 124 THR Chi-restraints excluded: chain CE residue 137 LEU Chi-restraints excluded: chain CE residue 163 ILE Chi-restraints excluded: chain CE residue 201 ILE Chi-restraints excluded: chain CE residue 204 VAL Chi-restraints excluded: chain CE residue 222 VAL Chi-restraints excluded: chain CE residue 259 THR Chi-restraints excluded: chain CE residue 300 ILE Chi-restraints excluded: chain CE residue 345 ASP Chi-restraints excluded: chain CE residue 364 ARG Chi-restraints excluded: chain CE residue 370 ASP Chi-restraints excluded: chain CE residue 391 THR Chi-restraints excluded: chain CE residue 395 THR Chi-restraints excluded: chain CF residue 2 VAL Chi-restraints excluded: chain CF residue 59 LEU Chi-restraints excluded: chain CF residue 73 GLU Chi-restraints excluded: chain CF residue 104 ILE Chi-restraints excluded: chain CH residue 78 SER Chi-restraints excluded: chain CH residue 88 LEU Chi-restraints excluded: chain CH residue 132 ASP Chi-restraints excluded: chain CH residue 134 VAL Chi-restraints excluded: chain CH residue 152 ILE Chi-restraints excluded: chain CH residue 154 ASP Chi-restraints excluded: chain CH residue 170 VAL Chi-restraints excluded: chain CH residue 177 GLU Chi-restraints excluded: chain CH residue 191 VAL Chi-restraints excluded: chain CH residue 273 ILE Chi-restraints excluded: chain CI residue 105 THR Chi-restraints excluded: chain CI residue 219 LEU Chi-restraints excluded: chain CI residue 222 THR Chi-restraints excluded: chain CI residue 240 ASN Chi-restraints excluded: chain CI residue 260 LEU Chi-restraints excluded: chain CI residue 280 LYS Chi-restraints excluded: chain CK residue 94 GLU Chi-restraints excluded: chain CK residue 122 HIS Chi-restraints excluded: chain CK residue 149 VAL Chi-restraints excluded: chain CK residue 174 VAL Chi-restraints excluded: chain CK residue 200 ARG Chi-restraints excluded: chain CK residue 240 THR Chi-restraints excluded: chain CK residue 276 GLU Chi-restraints excluded: chain CK residue 280 ARG Chi-restraints excluded: chain CK residue 315 LEU Chi-restraints excluded: chain CL residue 75 CYS Chi-restraints excluded: chain CL residue 94 VAL Chi-restraints excluded: chain CL residue 115 VAL Chi-restraints excluded: chain CL residue 121 ILE Chi-restraints excluded: chain CL residue 133 LYS Chi-restraints excluded: chain CL residue 136 THR Chi-restraints excluded: chain CL residue 139 VAL Chi-restraints excluded: chain CO residue 75 LEU Chi-restraints excluded: chain CO residue 108 THR Chi-restraints excluded: chain CO residue 120 TYR Chi-restraints excluded: chain CO residue 127 THR Chi-restraints excluded: chain CO residue 162 THR Chi-restraints excluded: chain CO residue 242 ASN Chi-restraints excluded: chain CO residue 245 ASN Chi-restraints excluded: chain CO residue 304 ASP Chi-restraints excluded: chain CO residue 311 ILE Chi-restraints excluded: chain CO residue 353 GLU Chi-restraints excluded: chain CO residue 362 VAL Chi-restraints excluded: chain CO residue 395 VAL Chi-restraints excluded: chain CO residue 419 VAL Chi-restraints excluded: chain CP residue 28 ILE Chi-restraints excluded: chain CP residue 40 PHE Chi-restraints excluded: chain CP residue 50 THR Chi-restraints excluded: chain CP residue 61 LEU Chi-restraints excluded: chain CP residue 96 ILE Chi-restraints excluded: chain CP residue 110 LEU Chi-restraints excluded: chain CP residue 170 SER Chi-restraints excluded: chain CQ residue 21 ARG Chi-restraints excluded: chain CQ residue 34 THR Chi-restraints excluded: chain CQ residue 66 VAL Chi-restraints excluded: chain CQ residue 74 MET Chi-restraints excluded: chain CQ residue 84 ILE Chi-restraints excluded: chain CQ residue 125 SER Chi-restraints excluded: chain CQ residue 127 THR Chi-restraints excluded: chain CQ residue 158 HIS Chi-restraints excluded: chain CQ residue 199 ASN Chi-restraints excluded: chain CR residue 76 LEU Chi-restraints excluded: chain CR residue 84 ARG Chi-restraints excluded: chain CR residue 92 ILE Chi-restraints excluded: chain CR residue 96 GLN Chi-restraints excluded: chain CR residue 109 ASP Chi-restraints excluded: chain CR residue 168 ILE Chi-restraints excluded: chain CR residue 228 VAL Chi-restraints excluded: chain CR residue 244 THR Chi-restraints excluded: chain CR residue 261 ILE Chi-restraints excluded: chain CR residue 278 VAL Chi-restraints excluded: chain CR residue 303 THR Chi-restraints excluded: chain CU residue 144 ASN Chi-restraints excluded: chain CU residue 155 SER Chi-restraints excluded: chain CU residue 168 VAL Chi-restraints excluded: chain CU residue 169 ASN Chi-restraints excluded: chain CZ residue 242 LEU Chi-restraints excluded: chain CZ residue 277 PHE Chi-restraints excluded: chain CZ residue 281 VAL Chi-restraints excluded: chain CZ residue 349 SER Chi-restraints excluded: chain CZ residue 360 ASP Chi-restraints excluded: chain Ca residue 181 GLU Chi-restraints excluded: chain Ca residue 212 VAL Chi-restraints excluded: chain Ca residue 221 THR Chi-restraints excluded: chain Ca residue 234 LYS Chi-restraints excluded: chain Ca residue 290 MET Chi-restraints excluded: chain Ca residue 346 MET Chi-restraints excluded: chain Ca residue 398 ASP Chi-restraints excluded: chain Ca residue 451 VAL Chi-restraints excluded: chain Ca residue 472 VAL Chi-restraints excluded: chain Ca residue 514 THR Chi-restraints excluded: chain Ca residue 520 TYR Chi-restraints excluded: chain Ca residue 543 VAL Chi-restraints excluded: chain Ca residue 552 THR Chi-restraints excluded: chain Ca residue 578 ASP Chi-restraints excluded: chain Cb residue 22 ASP Chi-restraints excluded: chain Cb residue 57 MET Chi-restraints excluded: chain Cb residue 104 LEU Chi-restraints excluded: chain Cb residue 108 GLU Chi-restraints excluded: chain Cb residue 110 MET Chi-restraints excluded: chain Cb residue 146 VAL Chi-restraints excluded: chain Cb residue 220 ILE Chi-restraints excluded: chain Cb residue 278 THR Chi-restraints excluded: chain Cd residue 44 GLU Chi-restraints excluded: chain Cd residue 74 ASP Chi-restraints excluded: chain Cd residue 84 LYS Chi-restraints excluded: chain Cd residue 116 LYS Chi-restraints excluded: chain Cd residue 125 GLU Chi-restraints excluded: chain Cd residue 151 VAL Chi-restraints excluded: chain Cd residue 168 VAL Chi-restraints excluded: chain Cd residue 208 HIS Chi-restraints excluded: chain Cd residue 212 THR Chi-restraints excluded: chain Cd residue 216 HIS Chi-restraints excluded: chain Cd residue 219 HIS Chi-restraints excluded: chain Cd residue 222 SER Chi-restraints excluded: chain Cd residue 272 GLU Chi-restraints excluded: chain Cd residue 287 GLU Chi-restraints excluded: chain Cj residue 10 ARG Chi-restraints excluded: chain Cj residue 71 ILE Chi-restraints excluded: chain Cj residue 135 ILE Chi-restraints excluded: chain Cj residue 161 VAL Chi-restraints excluded: chain Cj residue 173 MET Chi-restraints excluded: chain Cj residue 193 ILE Chi-restraints excluded: chain Cm residue 28 GLN Chi-restraints excluded: chain Cm residue 85 ILE Chi-restraints excluded: chain Cm residue 93 LEU Chi-restraints excluded: chain Cm residue 94 THR Chi-restraints excluded: chain Cm residue 95 MET Chi-restraints excluded: chain Cm residue 96 CYS Chi-restraints excluded: chain Cm residue 100 THR Chi-restraints excluded: chain Cm residue 106 CYS Chi-restraints excluded: chain Cm residue 114 THR Chi-restraints excluded: chain Cm residue 115 CYS Chi-restraints excluded: chain Cm residue 128 ARG Chi-restraints excluded: chain Cm residue 164 HIS Chi-restraints excluded: chain Cm residue 202 THR Chi-restraints excluded: chain Cn residue 199 ILE Chi-restraints excluded: chain Cn residue 200 ARG Chi-restraints excluded: chain Cn residue 212 THR Chi-restraints excluded: chain Cp residue 168 ILE Chi-restraints excluded: chain Cp residue 171 MET Chi-restraints excluded: chain Cq residue 30 ILE Chi-restraints excluded: chain Cq residue 86 ARG Chi-restraints excluded: chain Cq residue 144 THR Chi-restraints excluded: chain Cq residue 201 GLU Chi-restraints excluded: chain Cq residue 212 ASP Chi-restraints excluded: chain Cq residue 227 ILE Chi-restraints excluded: chain Cq residue 229 ASP Chi-restraints excluded: chain Cq residue 250 LEU Chi-restraints excluded: chain Cr residue 53 GLU Chi-restraints excluded: chain Cr residue 79 LYS Chi-restraints excluded: chain Cr residue 102 PHE Chi-restraints excluded: chain Cr residue 110 THR Chi-restraints excluded: chain Cr residue 119 ARG Chi-restraints excluded: chain Cr residue 156 GLN Chi-restraints excluded: chain Cr residue 167 ASN Chi-restraints excluded: chain Cr residue 176 LEU Chi-restraints excluded: chain Cv residue 32 ARG Chi-restraints excluded: chain Cv residue 41 ILE Chi-restraints excluded: chain Cv residue 107 LEU Chi-restraints excluded: chain Cv residue 160 VAL Chi-restraints excluded: chain Cv residue 201 THR Chi-restraints excluded: chain Cv residue 208 LYS Chi-restraints excluded: chain Cv residue 209 VAL Chi-restraints excluded: chain Cv residue 211 ASN Chi-restraints excluded: chain Cv residue 278 LEU Chi-restraints excluded: chain Cv residue 284 LYS Chi-restraints excluded: chain Cv residue 305 ASP Chi-restraints excluded: chain Cv residue 417 THR Chi-restraints excluded: chain Cv residue 438 PHE Chi-restraints excluded: chain Cv residue 457 ARG Chi-restraints excluded: chain Cv residue 521 LEU Chi-restraints excluded: chain Cv residue 553 GLU Chi-restraints excluded: chain Cv residue 596 SER Chi-restraints excluded: chain Cv residue 618 ILE Chi-restraints excluded: chain Cv residue 627 LEU Chi-restraints excluded: chain Cv residue 630 THR Chi-restraints excluded: chain Cv residue 638 VAL Chi-restraints excluded: chain Cv residue 647 VAL Chi-restraints excluded: chain Cv residue 673 LEU Chi-restraints excluded: chain Cv residue 818 LEU Chi-restraints excluded: chain Cv residue 859 VAL Chi-restraints excluded: chain Cv residue 861 THR Chi-restraints excluded: chain Cv residue 960 GLN Chi-restraints excluded: chain Cv residue 969 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1145 random chunks: chunk 556 optimal weight: 0.0170 chunk 721 optimal weight: 4.9990 chunk 967 optimal weight: 0.9980 chunk 278 optimal weight: 2.9990 chunk 837 optimal weight: 5.9990 chunk 134 optimal weight: 4.9990 chunk 252 optimal weight: 0.7980 chunk 909 optimal weight: 7.9990 chunk 380 optimal weight: 4.9990 chunk 934 optimal weight: 8.9990 chunk 115 optimal weight: 3.9990 overall best weight: 1.7622 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** DD 687 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DI 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DM 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DM 159 HIS ** DN 235 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DN 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DP 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** DS 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CE 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 57 ASN ** CH 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CH 74 ASN ** CH 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CK 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CU 182 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CZ 248 GLN CZ 276 HIS ** CZ 305 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ca 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Cm 81 GLN Cm 144 ASN ** Cm 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cr 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 211 ASN ** Cv 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Cv 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 602 GLN ** Cv 807 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Cv 960 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.102255 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3039 r_free = 0.3039 target = 0.088065 restraints weight = 206021.993| |-----------------------------------------------------------------------------| r_work (start): 0.3037 rms_B_bonded: 1.54 r_work: 0.2953 rms_B_bonded: 2.23 restraints_weight: 0.5000 r_work: 0.2848 rms_B_bonded: 3.82 restraints_weight: 0.2500 r_work (final): 0.2848 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8569 moved from start: 0.3508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 104260 Z= 0.245 Angle : 0.578 14.844 143272 Z= 0.297 Chirality : 0.041 0.370 15425 Planarity : 0.004 0.091 16923 Dihedral : 15.987 179.188 19881 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 11.37 Ramachandran Plot: Outliers : 0.11 % Allowed : 4.63 % Favored : 95.26 % Rotamer: Outliers : 4.16 % Allowed : 18.38 % Favored : 77.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.61 % Cis-general : 0.00 % Twisted Proline : 0.16 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.08), residues: 10893 helix: 1.13 (0.08), residues: 4636 sheet: -0.54 (0.19), residues: 698 loop : -0.72 (0.08), residues: 5559 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRPCb 24 HIS 0.010 0.001 HISCZ 276 PHE 0.018 0.001 PHECa 295 TYR 0.024 0.001 TYRDN 21 ARG 0.015 0.000 ARGCn 237 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 37671.70 seconds wall clock time: 655 minutes 36.13 seconds (39336.13 seconds total)