Starting phenix.real_space_refine on Mon Mar 18 05:39:40 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j81_2763/03_2024/3j81_2763.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j81_2763/03_2024/3j81_2763.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j81_2763/03_2024/3j81_2763.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j81_2763/03_2024/3j81_2763.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j81_2763/03_2024/3j81_2763.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j81_2763/03_2024/3j81_2763.pdb" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.023 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 3 6.06 5 P 1876 5.49 5 Mg 81 5.21 5 S 97 5.16 5 C 45426 2.51 5 N 15207 2.21 5 O 21070 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 12": "OE1" <-> "OE2" Residue "A ARG 21": "NH1" <-> "NH2" Residue "A GLU 34": "OE1" <-> "OE2" Residue "A GLU 71": "OE1" <-> "OE2" Residue "A GLU 117": "OE1" <-> "OE2" Residue "A GLU 154": "OE1" <-> "OE2" Residue "A ARG 205": "NH1" <-> "NH2" Residue "B GLU 28": "OE1" <-> "OE2" Residue "B GLU 67": "OE1" <-> "OE2" Residue "B GLU 77": "OE1" <-> "OE2" Residue "B GLU 90": "OE1" <-> "OE2" Residue "C GLU 59": "OE1" <-> "OE2" Residue "C GLU 84": "OE1" <-> "OE2" Residue "C GLU 125": "OE1" <-> "OE2" Residue "C GLU 213": "OE1" <-> "OE2" Residue "C GLU 236": "OE1" <-> "OE2" Residue "D GLU 128": "OE1" <-> "OE2" Residue "D GLU 135": "OE1" <-> "OE2" Residue "D GLU 210": "OE1" <-> "OE2" Residue "D GLU 213": "OE1" <-> "OE2" Residue "D GLU 215": "OE1" <-> "OE2" Residue "E GLU 93": "OE1" <-> "OE2" Residue "E GLU 118": "OE1" <-> "OE2" Residue "E GLU 250": "OE1" <-> "OE2" Residue "F GLU 41": "OE1" <-> "OE2" Residue "F GLU 198": "OE1" <-> "OE2" Residue "F ARG 227": "NH1" <-> "NH2" Residue "G GLU 44": "OE1" <-> "OE2" Residue "G GLU 91": "OE1" <-> "OE2" Residue "G GLU 161": "OE1" <-> "OE2" Residue "G GLU 203": "OE1" <-> "OE2" Residue "G GLU 218": "OE1" <-> "OE2" Residue "G GLU 225": "OE1" <-> "OE2" Residue "H GLU 33": "OE1" <-> "OE2" Residue "H GLU 50": "OE1" <-> "OE2" Residue "H GLU 80": "OE1" <-> "OE2" Residue "H GLU 95": "OE1" <-> "OE2" Residue "H GLU 134": "OE1" <-> "OE2" Residue "I GLU 141": "OE1" <-> "OE2" Residue "I GLU 154": "OE1" <-> "OE2" Residue "I GLU 189": "OE1" <-> "OE2" Residue "J GLU 72": "OE1" <-> "OE2" Residue "J GLU 88": "OE1" <-> "OE2" Residue "J GLU 153": "OE1" <-> "OE2" Residue "K GLU 78": "OE1" <-> "OE2" Residue "L GLU 50": "OE1" <-> "OE2" Residue "L GLU 101": "OE1" <-> "OE2" Residue "M GLU 40": "OE1" <-> "OE2" Residue "M GLU 61": "OE1" <-> "OE2" Residue "M GLU 74": "OE1" <-> "OE2" Residue "N GLU 86": "OE1" <-> "OE2" Residue "N GLU 119": "OE1" <-> "OE2" Residue "O GLU 37": "OE1" <-> "OE2" Residue "P GLU 23": "OE1" <-> "OE2" Residue "P GLU 71": "OE1" <-> "OE2" Residue "P GLU 118": "OE1" <-> "OE2" Residue "P ARG 130": "NH1" <-> "NH2" Residue "Q GLU 125": "OE1" <-> "OE2" Residue "S GLU 65": "OE1" <-> "OE2" Residue "S GLU 67": "OE1" <-> "OE2" Residue "S GLU 114": "OE1" <-> "OE2" Residue "T GLU 143": "OE1" <-> "OE2" Residue "U GLU 16": "OE1" <-> "OE2" Residue "U GLU 35": "OE1" <-> "OE2" Residue "U GLU 74": "OE1" <-> "OE2" Residue "U GLU 115": "OE1" <-> "OE2" Residue "V GLU 64": "OE1" <-> "OE2" Residue "W GLU 18": "OE1" <-> "OE2" Residue "W GLU 114": "OE1" <-> "OE2" Residue "X GLU 101": "OE1" <-> "OE2" Residue "Y GLU 42": "OE1" <-> "OE2" Residue "Y GLU 86": "OE1" <-> "OE2" Residue "Z GLU 86": "OE1" <-> "OE2" Residue "a ARG 42": "NH1" <-> "NH2" Residue "a TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 15": "OE1" <-> "OE2" Residue "c GLU 31": "OE1" <-> "OE2" Residue "c PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 58": "OE1" <-> "OE2" Residue "c GLU 62": "OE1" <-> "OE2" Residue "c ARG 64": "NH1" <-> "NH2" Residue "g GLU 52": "OE1" <-> "OE2" Residue "g GLU 101": "OE1" <-> "OE2" Residue "g GLU 246": "OE1" <-> "OE2" Residue "e GLU 22": "OE1" <-> "OE2" Residue "i ARG 13": "NH1" <-> "NH2" Residue "i ARG 14": "NH1" <-> "NH2" Residue "i GLU 30": "OE1" <-> "OE2" Residue "i GLU 31": "OE1" <-> "OE2" Residue "i GLU 34": "OE1" <-> "OE2" Residue "i GLU 99": "OE1" <-> "OE2" Residue "j GLU 10": "OE1" <-> "OE2" Residue "j GLU 29": "OE1" <-> "OE2" Residue "j GLU 43": "OE1" <-> "OE2" Residue "j ARG 53": "NH1" <-> "NH2" Residue "j ARG 54": "NH1" <-> "NH2" Residue "j ARG 64": "NH1" <-> "NH2" Residue "j GLU 79": "OE1" <-> "OE2" Residue "j ARG 88": "NH1" <-> "NH2" Residue "j GLU 100": "OE1" <-> "OE2" Residue "j GLU 125": "OE1" <-> "OE2" Residue "j GLU 143": "OE1" <-> "OE2" Residue "j GLU 152": "OE1" <-> "OE2" Residue "j GLU 159": "OE1" <-> "OE2" Residue "m ARG 29": "NH1" <-> "NH2" Residue "m GLU 73": "OE1" <-> "OE2" Time to flip residues: 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 83760 Number of models: 1 Model: "" Number of chains: 48 Chain: "2" Number of atoms: 37797 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1780, 37797 Classifications: {'RNA': 1780} Modifications used: {'rna2p_pur': 161, 'rna2p_pyr': 164, 'rna3p_pur': 776, 'rna3p_pyr': 679} Link IDs: {'rna2p': 325, 'rna3p': 1454} Chain breaks: 1 Unresolved non-hydrogen bonds: 158 Unresolved non-hydrogen angles: 251 Unresolved non-hydrogen dihedrals: 158 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {' G%rna3p_pur:plan2': 5, ' C%rna3p_pyr:plan': 4, ' A%rna3p_pur:plan2': 4, ' U%rna3p_pyr:plan': 1, ' C%rna3p_pyr:plan2': 4, ' G%rna3p_pur:plan': 5, ' A%rna3p_pur:plan': 4} Unresolved non-hydrogen planarities: 161 Chain: "A" Number of atoms: 1625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1625 Classifications: {'peptide': 207} Link IDs: {'PTRANS': 16, 'TRANS': 190} Chain: "B" Number of atoms: 1727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1727 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 209} 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: "C" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1629 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 12, 'TRANS': 204} Chain: "D" Number of atoms: 1744 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1744 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 8, 'TRANS': 214} Chain: "E" Number of atoms: 2078 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2078 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 13, 'TRANS': 246} Chain: "F" Number of atoms: 1609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1609 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "G" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1812 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 9, 'TRANS': 216} Chain: "H" Number of atoms: 1483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1483 Classifications: {'peptide': 184} Link IDs: {'PTRANS': 9, 'TRANS': 174} Chain: "I" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1493 Classifications: {'peptide': 188} Link IDs: {'PTRANS': 4, 'TRANS': 183} Chain breaks: 1 Chain: "J" Number of atoms: 1471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1471 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 7, 'TRANS': 174} Chain: "K" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 809 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "L" Number of atoms: 1248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1248 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Chain: "M" Number of atoms: 885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 885 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 1, 'TRANS': 115} Chain breaks: 1 Chain: "N" Number of atoms: 1187 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1187 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 7, 'TRANS': 142} Chain: "O" Number of atoms: 942 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 942 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "P" Number of atoms: 943 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 943 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 8, 'TRANS': 110} Chain: "Q" Number of atoms: 1105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1105 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 6, 'TRANS': 134} Chain: "R" Number of atoms: 959 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 959 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain breaks: 1 Chain: "S" Number of atoms: 1193 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1193 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 2, 'TRANS': 142} Chain: "T" Number of atoms: 1110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1110 Classifications: {'peptide': 143} Link IDs: {'PTRANS': 6, 'TRANS': 136} Chain: "U" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 845 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 5, 'TRANS': 100} Chain: "V" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 687 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 2, 'TRANS': 84} Chain: "W" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1021 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 3, 'TRANS': 125} Chain: "X" Number of atoms: 1119 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1119 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Chain: "Y" Number of atoms: 1061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1061 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 3, 'TRANS': 130} Chain: "Z" Number of atoms: 558 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 558 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Chain: "a" Number of atoms: 770 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 770 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 5, 'TRANS': 91} Chain: "b" Number of atoms: 609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 609 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "c" Number of atoms: 487 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 487 Classifications: {'peptide': 62} Link IDs: {'PTRANS': 1, 'TRANS': 60} Chain: "f" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 546 Classifications: {'peptide': 69} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 65} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 7 Chain: "g" Number of atoms: 2466 Number of conformers: 1 Conformer: "" Number of residues, atoms: 318, 2466 Classifications: {'peptide': 318} Link IDs: {'PTRANS': 8, 'TRANS': 309} Chain breaks: 2 Chain: "d" Number of atoms: 446 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 446 Classifications: {'peptide': 53} Link IDs: {'PTRANS': 1, 'TRANS': 51} Chain: "e" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 433 Classifications: {'peptide': 54} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 48} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "h" Number of atoms: 233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 233 Classifications: {'peptide': 25} Link IDs: {'TRANS': 24} Chain: "1" Number of atoms: 1584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1584 Classifications: {'RNA': 74} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 6, 'rna3p_pur': 30, 'rna3p_pyr': 28} Link IDs: {'rna2p': 15, 'rna3p': 58} Chain: "3" Number of atoms: 447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 447 Classifications: {'RNA': 22} Modifications used: {'rna2p_pyr': 9, 'rna3p_pur': 3, 'rna3p_pyr': 10} Link IDs: {'rna2p': 9, 'rna3p': 12} Chain: "i" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 884 Classifications: {'peptide': 111} Link IDs: {'PTRANS': 2, 'TRANS': 108} Chain: "j" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 2025 Classifications: {'peptide': 252} Link IDs: {'PTRANS': 6, 'TRANS': 245} Chain breaks: 2 Chain: "m" Number of atoms: 716 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 716 Classifications: {'peptide': 90} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 87} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "k" Number of atoms: 1798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 365, 1798 Classifications: {'peptide': 365} Incomplete info: {'truncation_to_alanine': 308} Link IDs: {'PCIS': 1, 'PTRANS': 17, 'TRANS': 346} Chain breaks: 6 Unresolved chain link angles: 18 Unresolved non-hydrogen bonds: 1064 Unresolved non-hydrogen angles: 1351 Unresolved non-hydrogen dihedrals: 865 Unresolved non-hydrogen chiralities: 121 Planarities with less than four sites: {'GLN:plan1': 14, 'ASP:plan': 12, 'TYR:plan': 6, 'ASN:plan1': 15, 'TRP:plan': 2, 'HIS:plan': 9, 'PHE:plan': 10, 'GLU:plan': 19, 'ARG:plan': 22} Unresolved non-hydrogen planarities: 488 Chain: "l" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 17, 84 Classifications: {'peptide': 17} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 1, 'TRANS': 15} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 81 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1, 'PHE:plan': 2} Unresolved non-hydrogen planarities: 36 Chain: "2" Number of atoms: 80 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 80 Unusual residues: {' MG': 80} Classifications: {'undetermined': 80} Link IDs: {None: 79} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "k" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Classifications: {'peptide': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 70312 SG CYS a 23 105.295 95.007 147.129 1.00127.07 S ATOM 70333 SG CYS a 26 107.018 95.191 143.903 1.00102.94 S ATOM 70715 SG CYS a 74 104.552 97.839 144.512 1.00 83.30 S ATOM 72360 SG CYS f 124 74.383 75.521 32.592 1.00260.25 S Time building chain proxies: 32.24, per 1000 atoms: 0.38 Number of scatterers: 83760 At special positions: 0 Unit cell: (211.72, 263.98, 217.08, 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 3 29.99 S 97 16.00 P 1876 15.00 Mg 81 11.99 O 21070 8.00 N 15207 7.00 C 45426 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 34.19 Conformation dependent library (CDL) restraints added in 6.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN a 500 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 23 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 74 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 26 " pdb=" ZN f 501 " pdb="ZN ZN f 501 " - pdb=" SG CYS f 124 " 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10578 Finding SS restraints... Secondary structure from input PDB file: 152 helices and 64 sheets defined 31.8% alpha, 16.7% beta 427 base pairs and 939 stacking pairs defined. Time for finding SS restraints: 26.17 Creating SS restraints... Processing helix chain 'A' and resid 10 through 21 Processing helix chain 'A' and resid 49 through 65 Processing helix chain 'A' and resid 82 through 92 Processing helix chain 'A' and resid 129 through 139 Processing helix chain 'A' and resid 169 through 184 Processing helix chain 'A' and resid 198 through 203 removed outlier: 3.698A pdb=" N PHE A 203 " --> pdb=" O ASP A 200 " (cutoff:3.500A) Processing helix chain 'B' and resid 70 through 74 Processing helix chain 'B' and resid 76 through 80 removed outlier: 3.630A pdb=" N HIS B 79 " --> pdb=" O SER B 76 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N SER B 80 " --> pdb=" O GLU B 77 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 76 through 80' Processing helix chain 'B' and resid 106 through 114 Processing helix chain 'B' and resid 158 through 176 Processing helix chain 'B' and resid 181 through 189 Processing helix chain 'B' and resid 192 through 202 Processing helix chain 'B' and resid 225 through 231 removed outlier: 3.607A pdb=" N LEU B 231 " --> pdb=" O SER B 227 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 53 Processing helix chain 'C' and resid 57 through 65 removed outlier: 3.926A pdb=" N ILE C 61 " --> pdb=" O SER C 57 " (cutoff:3.500A) Processing helix chain 'C' and resid 71 through 78 Processing helix chain 'C' and resid 125 through 141 Processing helix chain 'C' and resid 186 through 197 Processing helix chain 'C' and resid 211 through 228 removed outlier: 4.076A pdb=" N TYR C 227 " --> pdb=" O ILE C 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 243 through 248 Processing helix chain 'C' and resid 248 through 253 Processing helix chain 'D' and resid 6 through 29 Processing helix chain 'D' and resid 54 through 60 Processing helix chain 'D' and resid 63 through 77 removed outlier: 3.872A pdb=" N ASN D 67 " --> pdb=" O GLY D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 112 removed outlier: 3.579A pdb=" N GLY D 112 " --> pdb=" O LYS D 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 114 through 130 Processing helix chain 'D' and resid 191 through 196 removed outlier: 3.737A pdb=" N THR D 196 " --> pdb=" O PRO D 192 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 51 removed outlier: 3.515A pdb=" N ASN E 50 " --> pdb=" O VAL E 46 " (cutoff:3.500A) Processing helix chain 'E' and resid 57 through 67 Processing helix chain 'E' and resid 247 through 258 Processing helix chain 'F' and resid 32 through 37 Processing helix chain 'F' and resid 84 through 89 Processing helix chain 'F' and resid 90 through 100 Processing helix chain 'F' and resid 102 through 106 Processing helix chain 'F' and resid 108 through 126 removed outlier: 3.603A pdb=" N ALA F 112 " --> pdb=" O LYS F 108 " (cutoff:3.500A) Processing helix chain 'F' and resid 130 through 143 removed outlier: 3.523A pdb=" N VAL F 134 " --> pdb=" O ASN F 130 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLY F 143 " --> pdb=" O ILE F 139 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 186 Processing helix chain 'F' and resid 191 through 205 Processing helix chain 'F' and resid 210 through 225 Processing helix chain 'G' and resid 20 through 25 removed outlier: 3.802A pdb=" N VAL G 24 " --> pdb=" O ASP G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 137 through 146 Processing helix chain 'G' and resid 180 through 224 removed outlier: 3.657A pdb=" N ALA G 198 " --> pdb=" O LYS G 194 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU G 218 " --> pdb=" O LYS G 214 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU G 222 " --> pdb=" O GLU G 218 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS G 223 " --> pdb=" O ARG G 219 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ALA G 224 " --> pdb=" O LYS G 220 " (cutoff:3.500A) Processing helix chain 'H' and resid 14 through 29 Processing helix chain 'H' and resid 67 through 73 Processing helix chain 'H' and resid 75 through 85 Processing helix chain 'H' and resid 113 through 117 removed outlier: 3.920A pdb=" N THR H 117 " --> pdb=" O ARG H 114 " (cutoff:3.500A) Processing helix chain 'H' and resid 118 through 130 Processing helix chain 'H' and resid 165 through 177 Processing helix chain 'I' and resid 25 through 27 No H-bonds generated for 'chain 'I' and resid 25 through 27' Processing helix chain 'I' and resid 88 through 93 removed outlier: 4.248A pdb=" N ARG I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N THR I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 88 through 93' Processing helix chain 'I' and resid 106 through 114 Processing helix chain 'I' and resid 137 through 148 removed outlier: 3.821A pdb=" N GLU I 141 " --> pdb=" O SER I 137 " (cutoff:3.500A) Processing helix chain 'I' and resid 154 through 164 Processing helix chain 'I' and resid 186 through 201 removed outlier: 3.720A pdb=" N ALA I 191 " --> pdb=" O GLY I 187 " (cutoff:3.500A) Processing helix chain 'J' and resid 20 through 35 Processing helix chain 'J' and resid 38 through 62 removed outlier: 4.047A pdb=" N ILE J 42 " --> pdb=" O ASN J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 66 through 84 removed outlier: 3.988A pdb=" N ASN J 74 " --> pdb=" O LEU J 70 " (cutoff:3.500A) Processing helix chain 'J' and resid 93 through 99 Processing helix chain 'J' and resid 108 through 117 removed outlier: 4.262A pdb=" N TYR J 114 " --> pdb=" O GLN J 110 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LEU J 116 " --> pdb=" O GLN J 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 121 through 131 Processing helix chain 'J' and resid 170 through 182 Processing helix chain 'K' and resid 4 through 19 Processing helix chain 'K' and resid 38 through 51 removed outlier: 3.617A pdb=" N VAL K 42 " --> pdb=" O LYS K 38 " (cutoff:3.500A) Processing helix chain 'K' and resid 69 through 80 Processing helix chain 'L' and resid 46 through 51 Processing helix chain 'M' and resid 21 through 32 Processing helix chain 'M' and resid 38 through 47 removed outlier: 4.194A pdb=" N ARG M 47 " --> pdb=" O LYS M 43 " (cutoff:3.500A) Processing helix chain 'M' and resid 62 through 74 Processing helix chain 'M' and resid 84 through 93 removed outlier: 3.507A pdb=" N LEU M 88 " --> pdb=" O ASP M 84 " (cutoff:3.500A) Processing helix chain 'M' and resid 123 through 132 removed outlier: 4.119A pdb=" N LEU M 128 " --> pdb=" O ARG M 124 " (cutoff:3.500A) Processing helix chain 'N' and resid 29 through 44 Processing helix chain 'N' and resid 46 through 58 Processing helix chain 'N' and resid 62 through 67 Processing helix chain 'N' and resid 70 through 78 Processing helix chain 'N' and resid 86 through 105 Processing helix chain 'N' and resid 108 through 132 Processing helix chain 'N' and resid 145 through 150 Processing helix chain 'O' and resid 56 through 73 removed outlier: 3.550A pdb=" N ALA O 60 " --> pdb=" O SER O 56 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU O 73 " --> pdb=" O ALA O 69 " (cutoff:3.500A) Processing helix chain 'O' and resid 97 through 109 removed outlier: 3.849A pdb=" N GLY O 109 " --> pdb=" O LEU O 105 " (cutoff:3.500A) Processing helix chain 'P' and resid 21 through 26 removed outlier: 3.990A pdb=" N LEU P 25 " --> pdb=" O ASP P 21 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU P 26 " --> pdb=" O LEU P 22 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 21 through 26' Processing helix chain 'P' and resid 29 through 36 removed outlier: 3.737A pdb=" N PHE P 33 " --> pdb=" O PRO P 29 " (cutoff:3.500A) Processing helix chain 'P' and resid 38 through 47 Processing helix chain 'P' and resid 55 through 67 Processing helix chain 'P' and resid 115 through 119 Processing helix chain 'Q' and resid 44 through 56 removed outlier: 3.813A pdb=" N VAL Q 48 " --> pdb=" O LEU Q 44 " (cutoff:3.500A) Proline residue: Q 51 - end of helix Processing helix chain 'Q' and resid 57 through 61 Processing helix chain 'Q' and resid 74 through 97 Processing helix chain 'Q' and resid 98 through 110 Processing helix chain 'R' and resid 6 through 20 removed outlier: 3.521A pdb=" N LYS R 10 " --> pdb=" O THR R 6 " (cutoff:3.500A) Processing helix chain 'R' and resid 27 through 39 Processing helix chain 'R' and resid 43 through 62 Processing helix chain 'R' and resid 71 through 81 removed outlier: 3.785A pdb=" N GLU R 76 " --> pdb=" O LYS R 72 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLU R 77 " --> pdb=" O LEU R 73 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLU R 79 " --> pdb=" O GLU R 75 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LYS R 81 " --> pdb=" O GLU R 77 " (cutoff:3.500A) Processing helix chain 'R' and resid 103 through 114 Processing helix chain 'S' and resid 28 through 33 Processing helix chain 'S' and resid 39 through 51 Processing helix chain 'S' and resid 62 through 75 Processing helix chain 'S' and resid 76 through 80 removed outlier: 3.823A pdb=" N LYS S 80 " --> pdb=" O THR S 77 " (cutoff:3.500A) Processing helix chain 'S' and resid 104 through 119 Processing helix chain 'S' and resid 121 through 130 Processing helix chain 'T' and resid 10 through 25 Processing helix chain 'T' and resid 53 through 68 Processing helix chain 'T' and resid 72 through 80 Processing helix chain 'T' and resid 97 through 112 removed outlier: 3.781A pdb=" N ASN T 101 " --> pdb=" O SER T 97 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARG T 102 " --> pdb=" O GLY T 98 " (cutoff:3.500A) Processing helix chain 'T' and resid 125 through 144 Processing helix chain 'U' and resid 30 through 49 removed outlier: 3.536A pdb=" N LEU U 34 " --> pdb=" O LYS U 30 " (cutoff:3.500A) Processing helix chain 'U' and resid 97 through 104 Processing helix chain 'V' and resid 56 through 63 Processing helix chain 'V' and resid 64 through 76 removed outlier: 4.075A pdb=" N GLN V 74 " --> pdb=" O ASN V 70 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLN V 75 " --> pdb=" O ARG V 71 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASP V 76 " --> pdb=" O LEU V 72 " (cutoff:3.500A) Processing helix chain 'W' and resid 5 through 21 Processing helix chain 'W' and resid 32 through 45 Processing helix chain 'W' and resid 85 through 94 Processing helix chain 'W' and resid 112 through 120 Processing helix chain 'X' and resid 12 through 24 Processing helix chain 'X' and resid 26 through 35 removed outlier: 3.785A pdb=" N GLY X 35 " --> pdb=" O LYS X 31 " (cutoff:3.500A) Processing helix chain 'X' and resid 92 through 97 removed outlier: 3.680A pdb=" N ASP X 97 " --> pdb=" O LEU X 93 " (cutoff:3.500A) Processing helix chain 'X' and resid 131 through 137 Processing helix chain 'Y' and resid 36 through 44 Processing helix chain 'Y' and resid 78 through 86 Processing helix chain 'Y' and resid 87 through 95 Processing helix chain 'Y' and resid 104 through 118 Processing helix chain 'Y' and resid 122 through 135 Processing helix chain 'Z' and resid 43 through 54 Processing helix chain 'Z' and resid 61 through 68 Processing helix chain 'Z' and resid 73 through 84 removed outlier: 4.056A pdb=" N ARG Z 77 " --> pdb=" O GLY Z 73 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL Z 78 " --> pdb=" O SER Z 74 " (cutoff:3.500A) Processing helix chain 'a' and resid 50 through 56 Processing helix chain 'a' and resid 74 through 79 removed outlier: 3.723A pdb=" N ILE a 79 " --> pdb=" O SER a 76 " (cutoff:3.500A) Processing helix chain 'b' and resid 11 through 18 removed outlier: 3.754A pdb=" N ALA b 16 " --> pdb=" O ALA b 12 " (cutoff:3.500A) Processing helix chain 'g' and resid 289 through 293 removed outlier: 3.780A pdb=" N ASP g 293 " --> pdb=" O LYS g 290 " (cutoff:3.500A) Processing helix chain 'd' and resid 32 through 36 removed outlier: 3.582A pdb=" N LEU d 36 " --> pdb=" O LYS d 33 " (cutoff:3.500A) Processing helix chain 'd' and resid 40 through 45 Processing helix chain 'd' and resid 46 through 51 Processing helix chain 'e' and resid 31 through 45 removed outlier: 3.756A pdb=" N VAL e 45 " --> pdb=" O THR e 41 " (cutoff:3.500A) Processing helix chain 'h' and resid 2 through 25 removed outlier: 3.783A pdb=" N ARG h 6 " --> pdb=" O ARG h 2 " (cutoff:3.500A) Processing helix chain 'i' and resid 63 through 67 removed outlier: 4.323A pdb=" N LYS i 67 " --> pdb=" O LYS i 64 " (cutoff:3.500A) Processing helix chain 'i' and resid 96 through 107 Processing helix chain 'j' and resid 94 through 119 removed outlier: 3.668A pdb=" N ARG j 113 " --> pdb=" O HIS j 109 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N TYR j 114 " --> pdb=" O SER j 110 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N CYS j 115 " --> pdb=" O ILE j 111 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N ALA j 116 " --> pdb=" O LEU j 112 " (cutoff:3.500A) Processing helix chain 'j' and resid 122 through 131 Processing helix chain 'j' and resid 131 through 138 Processing helix chain 'j' and resid 140 through 151 Processing helix chain 'j' and resid 153 through 158 removed outlier: 3.611A pdb=" N GLY j 157 " --> pdb=" O THR j 153 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ILE j 158 " --> pdb=" O VAL j 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 153 through 158' Processing helix chain 'j' and resid 162 through 174 removed outlier: 3.818A pdb=" N LEU j 166 " --> pdb=" O SER j 162 " (cutoff:3.500A) Processing helix chain 'j' and resid 196 through 210 removed outlier: 3.967A pdb=" N ASP j 210 " --> pdb=" O LYS j 206 " (cutoff:3.500A) Processing helix chain 'j' and resid 238 through 254 removed outlier: 4.120A pdb=" N GLU j 242 " --> pdb=" O GLN j 238 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLN j 243 " --> pdb=" O LYS j 239 " (cutoff:3.500A) Processing helix chain 'm' and resid 50 through 62 Processing helix chain 'm' and resid 85 through 95 Processing helix chain 'k' and resid 113 through 121 Processing helix chain 'k' and resid 200 through 209 removed outlier: 3.573A pdb=" N SER k 206 " --> pdb=" O SER k 202 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALA k 209 " --> pdb=" O LEU k 205 " (cutoff:3.500A) Processing helix chain 'k' and resid 226 through 240 Processing helix chain 'k' and resid 250 through 254 removed outlier: 3.670A pdb=" N MET k 254 " --> pdb=" O VAL k 251 " (cutoff:3.500A) Processing helix chain 'k' and resid 257 through 270 Processing helix chain 'k' and resid 290 through 301 removed outlier: 3.517A pdb=" N VAL k 294 " --> pdb=" O ASN k 290 " (cutoff:3.500A) Processing helix chain 'l' and resid 128 through 140 Processing sheet with id= A, first strand: chain 'A' and resid 24 through 25 removed outlier: 7.288A pdb=" N VAL A 47 " --> pdb=" O TYR A 38 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 97 through 99 removed outlier: 6.949A pdb=" N ALA A 75 " --> pdb=" O ILE A 98 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N VAL A 74 " --> pdb=" O ILE A 122 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N VAL A 121 " --> pdb=" O ILE A 144 " (cutoff:3.500A) No H-bonds generated for sheet with id= B Processing sheet with id= C, first strand: chain 'B' and resid 42 through 47 removed outlier: 6.774A pdb=" N ILE B 32 " --> pdb=" O VAL B 43 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N LYS B 45 " --> pdb=" O TYR B 30 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N TYR B 30 " --> pdb=" O LYS B 45 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N LEU B 96 " --> pdb=" O TRP B 29 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N ASP B 31 " --> pdb=" O LEU B 96 " (cutoff:3.500A) removed outlier: 7.557A pdb=" N THR B 98 " --> pdb=" O ASP B 31 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N LYS B 33 " --> pdb=" O THR B 98 " (cutoff:3.500A) removed outlier: 8.157A pdb=" N PHE B 100 " --> pdb=" O LYS B 33 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N ASN B 95 " --> pdb=" O VAL B 91 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N VAL B 91 " --> pdb=" O ASN B 95 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N LEU B 97 " --> pdb=" O ASP B 89 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N LYS B 85 " --> pdb=" O HIS B 101 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N MET B 103 " --> pdb=" O LYS B 83 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N LYS B 83 " --> pdb=" O MET B 103 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 120 through 128 removed outlier: 7.020A pdb=" N PHE B 142 " --> pdb=" O ASN B 209 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N ASN B 209 " --> pdb=" O PHE B 142 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 120 through 128 removed outlier: 6.591A pdb=" N VAL B 134 " --> pdb=" O LEU B 218 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'C' and resid 84 through 91 removed outlier: 5.044A pdb=" N VAL C 85 " --> pdb=" O VAL C 108 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N VAL C 108 " --> pdb=" O VAL C 85 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ASN C 87 " --> pdb=" O VAL C 106 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'C' and resid 146 through 147 Processing sheet with id= H, first strand: chain 'C' and resid 163 through 166 removed outlier: 3.724A pdb=" N GLY C 165 " --> pdb=" O VAL C 172 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL C 172 " --> pdb=" O GLY C 165 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER C 204 " --> pdb=" O ARG C 173 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'D' and resid 34 through 41 removed outlier: 3.770A pdb=" N GLY D 36 " --> pdb=" O ARG D 51 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N THR D 46 " --> pdb=" O ALA D 85 " (cutoff:3.500A) removed outlier: 7.687A pdb=" N TYR D 87 " --> pdb=" O THR D 46 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N ILE D 48 " --> pdb=" O TYR D 87 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLU D 89 " --> pdb=" O ILE D 48 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N ILE D 50 " --> pdb=" O GLU D 89 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'D' and resid 148 through 154 Processing sheet with id= K, first strand: chain 'E' and resid 42 through 43 Processing sheet with id= L, first strand: chain 'E' and resid 70 through 71 removed outlier: 3.700A pdb=" N ASN E 98 " --> pdb=" O ILE E 114 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'E' and resid 102 through 103 removed outlier: 4.879A pdb=" N VAL E 102 " --> pdb=" O ALA E 110 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'E' and resid 146 through 148 removed outlier: 4.108A pdb=" N LYS E 128 " --> pdb=" O VAL E 140 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N ASP E 171 " --> pdb=" O LYS E 161 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'E' and resid 192 through 193 Processing sheet with id= P, first strand: chain 'E' and resid 207 through 211 Processing sheet with id= Q, first strand: chain 'F' and resid 146 through 149 removed outlier: 3.827A pdb=" N THR F 149 " --> pdb=" O GLN F 160 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLN F 160 " --> pdb=" O THR F 149 " (cutoff:3.500A) removed outlier: 8.215A pdb=" N ALA F 161 " --> pdb=" O ASN c 43 " (cutoff:3.500A) removed outlier: 7.959A pdb=" N LYS c 45 " --> pdb=" O ALA F 161 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N ASP F 163 " --> pdb=" O LYS c 45 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N GLN c 27 " --> pdb=" O VAL c 15 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N VAL c 15 " --> pdb=" O GLN c 27 " (cutoff:3.500A) removed outlier: 7.170A pdb=" N ARG c 29 " --> pdb=" O ILE c 13 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N THR c 8 " --> pdb=" O LEU c 56 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'G' and resid 13 through 17 removed outlier: 3.583A pdb=" N LEU G 109 " --> pdb=" O LYS G 2 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ILE G 113 " --> pdb=" O SER G 6 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLY G 54 " --> pdb=" O ALA G 110 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N ILE G 112 " --> pdb=" O ILE G 52 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N ILE G 52 " --> pdb=" O ILE G 112 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N THR G 114 " --> pdb=" O PHE G 50 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N PHE G 50 " --> pdb=" O THR G 114 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'G' and resid 72 through 78 Processing sheet with id= T, first strand: chain 'G' and resid 160 through 163 removed outlier: 3.852A pdb=" N TYR G 169 " --> pdb=" O VAL G 162 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'H' and resid 46 through 50 Processing sheet with id= V, first strand: chain 'H' and resid 180 through 184 removed outlier: 3.759A pdb=" N GLN H 180 " --> pdb=" O LYS H 148 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N PHE W 50 " --> pdb=" O TYR H 142 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'I' and resid 3 through 4 Processing sheet with id= X, first strand: chain 'I' and resid 42 through 48 removed outlier: 6.526A pdb=" N ARG I 42 " --> pdb=" O LEU I 58 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N THR I 48 " --> pdb=" O ASN I 52 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N ASN I 52 " --> pdb=" O THR I 48 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N THR I 36 " --> pdb=" O LEU I 96 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'I' and resid 167 through 169 removed outlier: 6.382A pdb=" N GLN I 103 " --> pdb=" O VAL I 81 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N VAL I 81 " --> pdb=" O GLN I 103 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ARG I 74 " --> pdb=" O PHE I 65 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE I 65 " --> pdb=" O ARG I 74 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLY I 182 " --> pdb=" O ASN I 64 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'L' and resid 70 through 77 removed outlier: 6.510A pdb=" N VAL L 85 " --> pdb=" O VAL L 76 " (cutoff:3.500A) removed outlier: 9.904A pdb=" N PHE L 137 " --> pdb=" O ASN L 106 " (cutoff:3.500A) removed outlier: 8.410A pdb=" N VAL L 139 " --> pdb=" O PRO L 108 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N HIS L 110 " --> pdb=" O VAL L 139 " (cutoff:3.500A) removed outlier: 8.793A pdb=" N LYS L 141 " --> pdb=" O HIS L 110 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N THR L 124 " --> pdb=" O LEU L 140 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N VAL L 142 " --> pdb=" O ILE L 122 " (cutoff:3.500A) removed outlier: 7.873A pdb=" N ILE L 122 " --> pdb=" O VAL L 142 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'M' and resid 79 through 80 removed outlier: 6.225A pdb=" N ALA M 53 " --> pdb=" O ILE M 80 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'O' and resid 14 through 16 removed outlier: 6.075A pdb=" N GLY O 15 " --> pdb=" O HIS O 80 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N LYS O 82 " --> pdb=" O GLY O 15 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL O 79 " --> pdb=" O GLY O 113 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N ILE O 115 " --> pdb=" O VAL O 79 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N ILE O 81 " --> pdb=" O ILE O 115 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N ASP O 117 " --> pdb=" O ILE O 81 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N ILE O 83 " --> pdb=" O ASP O 117 " (cutoff:3.500A) No H-bonds generated for sheet with id= AB Processing sheet with id= AC, first strand: chain 'O' and resid 30 through 31 removed outlier: 7.118A pdb=" N VAL O 30 " --> pdb=" O ILE O 39 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'P' and resid 76 through 78 Processing sheet with id= AE, first strand: chain 'Q' and resid 7 through 13 removed outlier: 5.855A pdb=" N LEU Q 28 " --> pdb=" O ILE Q 65 " (cutoff:3.500A) removed outlier: 8.273A pdb=" N VAL Q 67 " --> pdb=" O LEU Q 28 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N LYS Q 30 " --> pdb=" O VAL Q 67 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N VAL Q 69 " --> pdb=" O LYS Q 30 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'R' and resid 101 through 102 removed outlier: 4.003A pdb=" N VAL R 102 " --> pdb=" O SER R 120 " (cutoff:3.500A) No H-bonds generated for sheet with id= AF Processing sheet with id= AG, first strand: chain 'S' and resid 15 through 16 Processing sheet with id= AH, first strand: chain 'T' and resid 82 through 83 Processing sheet with id= AI, first strand: chain 'T' and resid 114 through 116 Processing sheet with id= AJ, first strand: chain 'U' and resid 51 through 56 removed outlier: 5.375A pdb=" N LYS U 52 " --> pdb=" O GLU U 94 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N GLU U 94 " --> pdb=" O LYS U 52 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N GLY U 54 " --> pdb=" O ASP U 92 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N ASP U 92 " --> pdb=" O GLY U 54 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'U' and resid 61 through 68 Processing sheet with id= AL, first strand: chain 'V' and resid 32 through 41 removed outlier: 3.836A pdb=" N GLN V 38 " --> pdb=" O GLU V 49 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N GLU V 49 " --> pdb=" O GLN V 38 " (cutoff:3.500A) removed outlier: 10.448A pdb=" N ASP V 40 " --> pdb=" O PRO V 47 " (cutoff:3.500A) Processing sheet with id= AM, first strand: chain 'W' and resid 72 through 73 removed outlier: 3.613A pdb=" N PHE W 128 " --> pdb=" O GLY W 73 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE W 103 " --> pdb=" O LEU W 126 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N PHE W 128 " --> pdb=" O TYR W 101 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N TYR W 101 " --> pdb=" O PHE W 128 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'X' and resid 50 through 53 removed outlier: 10.347A pdb=" N PHE X 122 " --> pdb=" O LYS X 82 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N THR X 84 " --> pdb=" O PHE X 122 " (cutoff:3.500A) removed outlier: 7.971A pdb=" N VAL X 124 " --> pdb=" O THR X 84 " (cutoff:3.500A) removed outlier: 7.173A pdb=" N PHE X 86 " --> pdb=" O VAL X 124 " (cutoff:3.500A) removed outlier: 8.767A pdb=" N LYS X 126 " --> pdb=" O PHE X 86 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N LEU X 103 " --> pdb=" O VAL X 125 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL X 127 " --> pdb=" O GLU X 101 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N GLU X 101 " --> pdb=" O VAL X 127 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'Y' and resid 6 through 13 removed outlier: 5.790A pdb=" N ILE Y 7 " --> pdb=" O LEU Y 28 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N LEU Y 28 " --> pdb=" O ILE Y 7 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N THR Y 9 " --> pdb=" O ASP Y 26 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N ASP Y 26 " --> pdb=" O THR Y 9 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N LYS Y 11 " --> pdb=" O VAL Y 24 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL Y 24 " --> pdb=" O LYS Y 11 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL Y 25 " --> pdb=" O GLY Y 71 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLY Y 67 " --> pdb=" O HIS Y 29 " (cutoff:3.500A) removed outlier: 7.912A pdb=" N LYS Y 68 " --> pdb=" O THR Y 62 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N THR Y 62 " --> pdb=" O LYS Y 68 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N THR Y 70 " --> pdb=" O PHE Y 60 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE Y 60 " --> pdb=" O THR Y 70 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'Z' and resid 59 through 60 removed outlier: 3.744A pdb=" N TYR Z 101 " --> pdb=" O VAL Z 60 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'a' and resid 20 through 22 Processing sheet with id= AR, first strand: chain 'a' and resid 40 through 43 Processing sheet with id= AS, first strand: chain 'b' and resid 44 through 46 removed outlier: 3.517A pdb=" N THR b 44 " --> pdb=" O VAL b 35 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP b 34 " --> pdb=" O ARG b 80 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG b 80 " --> pdb=" O ASP b 34 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N SER b 78 " --> pdb=" O LYS b 36 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'b' and resid 64 through 66 Processing sheet with id= AU, first strand: chain 'f' and resid 131 through 132 Processing sheet with id= AV, first strand: chain 'g' and resid 6 through 14 removed outlier: 4.697A pdb=" N LEU g 8 " --> pdb=" O MET g 323 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N MET g 323 " --> pdb=" O LEU g 8 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N LEU g 10 " --> pdb=" O GLN g 321 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N GLN g 321 " --> pdb=" O LEU g 10 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N GLY g 12 " --> pdb=" O VAL g 319 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL g 319 " --> pdb=" O GLY g 12 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N PHE g 309 " --> pdb=" O LEU g 299 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N LEU g 299 " --> pdb=" O PHE g 309 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N GLY g 311 " --> pdb=" O VAL g 297 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'g' and resid 23 through 24 removed outlier: 6.201A pdb=" N LEU g 43 " --> pdb=" O SER g 61 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N SER g 61 " --> pdb=" O LEU g 43 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N SER g 45 " --> pdb=" O VAL g 59 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'g' and resid 69 through 74 removed outlier: 3.750A pdb=" N ASP g 71 " --> pdb=" O ALA g 84 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ARG g 91 " --> pdb=" O SER g 83 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER g 85 " --> pdb=" O THR g 89 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N THR g 89 " --> pdb=" O SER g 85 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ALA g 102 " --> pdb=" O LEU g 92 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ASN g 94 " --> pdb=" O SER g 100 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N SER g 100 " --> pdb=" O ASN g 94 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'g' and resid 111 through 116 removed outlier: 6.889A pdb=" N ALA g 126 " --> pdb=" O LEU g 112 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N VAL g 114 " --> pdb=" O ILE g 124 " (cutoff:3.500A) removed outlier: 7.063A pdb=" N ILE g 124 " --> pdb=" O VAL g 114 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TYR g 143 " --> pdb=" O VAL g 134 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'g' and resid 154 through 158 removed outlier: 4.519A pdb=" N THR g 173 " --> pdb=" O ALA g 158 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ALA g 197 " --> pdb=" O SER g 185 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'g' and resid 208 through 211 removed outlier: 7.132A pdb=" N ILE g 227 " --> pdb=" O ASN g 240 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N ASN g 240 " --> pdb=" O ILE g 227 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N VAL g 229 " --> pdb=" O PHE g 238 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'g' and resid 249 through 252 removed outlier: 3.812A pdb=" N ALA g 249 " --> pdb=" O ALA g 262 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ASP g 271 " --> pdb=" O LEU g 277 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LEU g 277 " --> pdb=" O ASP g 271 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'd' and resid 30 through 31 removed outlier: 3.817A pdb=" N ILE d 38 " --> pdb=" O ILE d 31 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'i' and resid 33 through 40 removed outlier: 4.883A pdb=" N ILE i 38 " --> pdb=" O SER i 50 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N SER i 50 " --> pdb=" O ILE i 38 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N MET i 58 " --> pdb=" O CYS i 89 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N VAL i 91 " --> pdb=" O MET i 58 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N HIS i 60 " --> pdb=" O VAL i 91 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N HIS i 93 " --> pdb=" O HIS i 60 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N VAL i 91 " --> pdb=" O SER i 80 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N SER i 80 " --> pdb=" O VAL i 91 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain 'j' and resid 19 through 23 removed outlier: 3.528A pdb=" N GLY j 44 " --> pdb=" O VAL j 34 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N GLU j 43 " --> pdb=" O ILE j 83 " (cutoff:3.500A) removed outlier: 8.533A pdb=" N LEU j 85 " --> pdb=" O GLU j 43 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N MET j 45 " --> pdb=" O LEU j 85 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ASP j 84 " --> pdb=" O LEU j 74 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'j' and resid 219 through 222 Processing sheet with id= BG, first strand: chain 'm' and resid 66 through 70 removed outlier: 3.670A pdb=" N THR m 41 " --> pdb=" O ARG m 29 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'k' and resid 141 through 149 removed outlier: 4.502A pdb=" N ALA k 143 " --> pdb=" O PHE k 191 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N LYS k 149 " --> pdb=" O LEU k 185 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU k 185 " --> pdb=" O LYS k 149 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR k 105 " --> pdb=" O VAL k 192 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ALA k 214 " --> pdb=" O ILE k 245 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N LEU k 247 " --> pdb=" O ALA k 214 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N LEU k 216 " --> pdb=" O LEU k 247 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'k' and resid 340 through 344 removed outlier: 5.266A pdb=" N ILE k 342 " --> pdb=" O ILE k 316 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N ILE k 316 " --> pdb=" O ILE k 342 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN k 344 " --> pdb=" O ARG k 314 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LYS k 371 " --> pdb=" O PRO k 357 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'k' and resid 347 through 348 Processing sheet with id= BK, first strand: chain 'k' and resid 381 through 382 Processing sheet with id= BL, first strand: chain 'k' and resid 425 through 436 removed outlier: 9.770A pdb=" N ILE k 426 " --> pdb=" O SER k 489 " (cutoff:3.500A) removed outlier: 9.765A pdb=" N SER k 489 " --> pdb=" O ILE k 426 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N THR k 428 " --> pdb=" O LEU k 487 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N GLY k 472 " --> pdb=" O THR k 488 " (cutoff:3.500A) removed outlier: 8.825A pdb=" N VAL k 461 " --> pdb=" O ARG k 504 " (cutoff:3.500A) removed outlier: 5.128A pdb=" N ARG k 504 " --> pdb=" O VAL k 461 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE k 499 " --> pdb=" O ALA k 515 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA k 515 " --> pdb=" O ILE k 499 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ARG k 503 " --> pdb=" O LEU k 511 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU k 511 " --> pdb=" O ARG k 503 " (cutoff:3.500A) 1616 hydrogen bonds defined for protein. 4623 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1051 hydrogen bonds 1796 hydrogen bond angles 0 basepair planarities 427 basepair parallelities 939 stacking parallelities Total time for adding SS restraints: 60.37 Time building geometry restraints manager: 36.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 11273 1.33 - 1.45: 33467 1.45 - 1.57: 40422 1.57 - 1.70: 3752 1.70 - 1.82: 152 Bond restraints: 89066 Sorted by residual: bond pdb=" CA ASN k 496 " pdb=" C ASN k 496 " ideal model delta sigma weight residual 1.525 1.647 -0.122 1.25e-02 6.40e+03 9.46e+01 bond pdb=" N GLU k 497 " pdb=" CA GLU k 497 " ideal model delta sigma weight residual 1.457 1.567 -0.110 1.29e-02 6.01e+03 7.28e+01 bond pdb=" CA GLU k 497 " pdb=" C GLU k 497 " ideal model delta sigma weight residual 1.523 1.631 -0.108 1.34e-02 5.57e+03 6.48e+01 bond pdb=" CA ALA U 97 " pdb=" C ALA U 97 " ideal model delta sigma weight residual 1.519 1.542 -0.024 5.30e-03 3.56e+04 2.02e+01 bond pdb=" CA PRO a 97 " pdb=" C PRO a 97 " ideal model delta sigma weight residual 1.517 1.555 -0.038 9.30e-03 1.16e+04 1.68e+01 ... (remaining 89061 not shown) Histogram of bond angle deviations from ideal: 99.34 - 106.33: 11153 106.33 - 113.31: 48239 113.31 - 120.30: 34809 120.30 - 127.28: 30926 127.28 - 134.27: 4230 Bond angle restraints: 129357 Sorted by residual: angle pdb=" N GLU k 497 " pdb=" CA GLU k 497 " pdb=" C GLU k 497 " ideal model delta sigma weight residual 110.80 133.61 -22.81 2.13e+00 2.20e-01 1.15e+02 angle pdb=" N VAL k 210 " pdb=" CA VAL k 210 " pdb=" C VAL k 210 " ideal model delta sigma weight residual 113.71 105.62 8.09 9.50e-01 1.11e+00 7.25e+01 angle pdb=" N TYR k 434 " pdb=" CA TYR k 434 " pdb=" C TYR k 434 " ideal model delta sigma weight residual 108.79 121.18 -12.39 1.53e+00 4.27e-01 6.55e+01 angle pdb=" O3' C 2 114 " pdb=" C3' C 2 114 " pdb=" C2' C 2 114 " ideal model delta sigma weight residual 109.50 121.37 -11.87 1.50e+00 4.44e-01 6.26e+01 angle pdb=" O3' G 2 538 " pdb=" C3' G 2 538 " pdb=" C2' G 2 538 " ideal model delta sigma weight residual 109.50 121.30 -11.80 1.50e+00 4.44e-01 6.19e+01 ... (remaining 129352 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.95: 49335 35.95 - 71.91: 6159 71.91 - 107.86: 690 107.86 - 143.81: 40 143.81 - 179.77: 79 Dihedral angle restraints: 56303 sinusoidal: 39928 harmonic: 16375 Sorted by residual: dihedral pdb=" C5' U 3 19 " pdb=" C4' U 3 19 " pdb=" C3' U 3 19 " pdb=" O3' U 3 19 " ideal model delta sinusoidal sigma weight residual 147.00 72.48 74.52 1 8.00e+00 1.56e-02 1.10e+02 dihedral pdb=" C5' A 2 810 " pdb=" C4' A 2 810 " pdb=" C3' A 2 810 " pdb=" O3' A 2 810 " ideal model delta sinusoidal sigma weight residual 147.00 76.15 70.85 1 8.00e+00 1.56e-02 1.01e+02 dihedral pdb=" C5' C 2 130 " pdb=" C4' C 2 130 " pdb=" C3' C 2 130 " pdb=" O3' C 2 130 " ideal model delta sinusoidal sigma weight residual 147.00 77.18 69.82 1 8.00e+00 1.56e-02 9.83e+01 ... (remaining 56300 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.147: 13327 0.147 - 0.294: 2706 0.294 - 0.441: 96 0.441 - 0.589: 28 0.589 - 0.736: 10 Chirality restraints: 16167 Sorted by residual: chirality pdb=" CA TYR S 42 " pdb=" N TYR S 42 " pdb=" C TYR S 42 " pdb=" CB TYR S 42 " both_signs ideal model delta sigma weight residual False 2.51 1.77 0.74 2.00e-01 2.50e+01 1.35e+01 chirality pdb=" C3' C 2 139 " pdb=" C4' C 2 139 " pdb=" O3' C 2 139 " pdb=" C2' C 2 139 " both_signs ideal model delta sigma weight residual False -2.74 -2.06 -0.68 2.00e-01 2.50e+01 1.17e+01 chirality pdb=" C3' G 2 538 " pdb=" C4' G 2 538 " pdb=" O3' G 2 538 " pdb=" C2' G 2 538 " both_signs ideal model delta sigma weight residual False -2.74 -2.10 -0.64 2.00e-01 2.50e+01 1.03e+01 ... (remaining 16164 not shown) Planarity restraints: 9565 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ILE k 495 " -0.058 2.00e-02 2.50e+03 1.16e-01 1.34e+02 pdb=" C ILE k 495 " 0.200 2.00e-02 2.50e+03 pdb=" O ILE k 495 " -0.079 2.00e-02 2.50e+03 pdb=" N ASN k 496 " -0.063 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLN X 63 " 0.083 5.00e-02 4.00e+02 1.25e-01 2.52e+01 pdb=" N PRO X 64 " -0.217 5.00e-02 4.00e+02 pdb=" CA PRO X 64 " 0.071 5.00e-02 4.00e+02 pdb=" CD PRO X 64 " 0.062 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA N 22 " 0.070 5.00e-02 4.00e+02 1.06e-01 1.78e+01 pdb=" N PRO N 23 " -0.183 5.00e-02 4.00e+02 pdb=" CA PRO N 23 " 0.058 5.00e-02 4.00e+02 pdb=" CD PRO N 23 " 0.055 5.00e-02 4.00e+02 ... (remaining 9562 not shown) Histogram of nonbonded interaction distances: 1.08 - 1.84: 11 1.84 - 2.61: 1043 2.61 - 3.37: 98175 3.37 - 4.14: 251884 4.14 - 4.90: 368749 Nonbonded interactions: 719862 Sorted by model distance: nonbonded pdb=" CG GLU j 196 " pdb=" CB VAL k 378 " model vdw 1.076 3.870 nonbonded pdb=" O3' A 1 76 " pdb=" C MET k 601 " model vdw 1.176 3.270 nonbonded pdb=" N3 A 1 76 " pdb=" O GLU k 383 " model vdw 1.330 3.120 nonbonded pdb=" N6 A 1 76 " pdb=" O GLN k 384 " model vdw 1.330 2.520 nonbonded pdb=" C6 A 1 76 " pdb=" O GLN k 384 " model vdw 1.521 3.260 ... (remaining 719857 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.360 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 9.390 Check model and map are aligned: 0.920 Set scattering table: 0.570 Process input model: 230.660 Find NCS groups from input model: 1.850 Set up NCS constraints: 0.210 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:2.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 247.330 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.122 89066 Z= 0.441 Angle : 1.297 22.812 129357 Z= 0.861 Chirality : 0.104 0.736 16167 Planarity : 0.005 0.125 9565 Dihedral : 25.854 179.767 45725 Min Nonbonded Distance : 1.076 Molprobity Statistics. All-atom Clashscore : 7.72 Ramachandran Plot: Outliers : 4.95 % Allowed : 11.56 % Favored : 83.50 % Rotamer: Outliers : 12.47 % Allowed : 15.76 % Favored : 71.77 % Cbeta Deviations : 1.21 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 1.38 % 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: -2.31 (0.10), residues: 5581 helix: 1.08 (0.11), residues: 1668 sheet: -1.89 (0.15), residues: 949 loop : -3.13 (0.10), residues: 2964 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP g 20 HIS 0.010 0.001 HIS T 91 PHE 0.023 0.002 PHE W 37 TYR 0.037 0.002 TYR S 42 ARG 0.024 0.001 ARG A 101 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2170 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 562 poor density : 1608 time to evaluate : 4.850 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 GLN cc_start: 0.9358 (mt0) cc_final: 0.8982 (mt0) REVERT: A 34 GLU cc_start: 0.9512 (tt0) cc_final: 0.9233 (mt-10) REVERT: A 39 LYS cc_start: 0.8984 (mttt) cc_final: 0.8752 (mmtm) REVERT: A 71 GLU cc_start: 0.9318 (tt0) cc_final: 0.9047 (mp0) REVERT: A 89 TYR cc_start: 0.9145 (t80) cc_final: 0.8938 (t80) REVERT: A 102 PHE cc_start: 0.7886 (p90) cc_final: 0.7438 (p90) REVERT: A 108 THR cc_start: 0.9176 (p) cc_final: 0.8887 (p) REVERT: A 117 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8762 (tm-30) REVERT: A 138 TYR cc_start: 0.8513 (m-80) cc_final: 0.8270 (m-80) REVERT: A 155 TYR cc_start: 0.9526 (m-80) cc_final: 0.9197 (m-10) REVERT: A 165 ARG cc_start: 0.8867 (mtp-110) cc_final: 0.8570 (tpt90) REVERT: A 168 HIS cc_start: 0.9072 (m-70) cc_final: 0.8480 (p90) REVERT: A 174 TRP cc_start: 0.8796 (m100) cc_final: 0.7795 (m100) REVERT: B 39 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8240 (tp30) REVERT: B 67 GLU cc_start: 0.9181 (OUTLIER) cc_final: 0.8905 (pp20) REVERT: B 77 GLU cc_start: 0.7753 (mt-10) cc_final: 0.7336 (tt0) REVERT: B 79 HIS cc_start: 0.8581 (m-70) cc_final: 0.8096 (m-70) REVERT: B 82 ARG cc_start: 0.9261 (OUTLIER) cc_final: 0.8187 (ptp90) REVERT: B 103 MET cc_start: 0.9453 (tmt) cc_final: 0.8713 (tmm) REVERT: B 118 GLN cc_start: 0.9008 (pm20) cc_final: 0.8453 (pm20) REVERT: B 119 THR cc_start: 0.9449 (m) cc_final: 0.9153 (p) REVERT: B 122 GLU cc_start: 0.9038 (mt-10) cc_final: 0.8643 (pm20) REVERT: B 142 PHE cc_start: 0.8345 (m-80) cc_final: 0.8121 (m-10) REVERT: B 171 ILE cc_start: 0.8892 (OUTLIER) cc_final: 0.8506 (tt) REVERT: B 175 GLU cc_start: 0.7884 (OUTLIER) cc_final: 0.7490 (mm-30) REVERT: B 191 GLU cc_start: 0.8727 (pt0) cc_final: 0.8403 (pp20) REVERT: B 198 GLU cc_start: 0.9150 (OUTLIER) cc_final: 0.8852 (tp30) REVERT: C 48 ARG cc_start: 0.8712 (OUTLIER) cc_final: 0.8105 (mtm180) REVERT: C 71 PHE cc_start: 0.9027 (p90) cc_final: 0.8777 (p90) REVERT: C 73 ILE cc_start: 0.9398 (mt) cc_final: 0.8981 (mm) REVERT: C 87 ASN cc_start: 0.8972 (t0) cc_final: 0.8661 (t0) REVERT: C 88 ILE cc_start: 0.9290 (mp) cc_final: 0.9082 (pt) REVERT: C 92 GLN cc_start: 0.9343 (mp10) cc_final: 0.9121 (mp10) REVERT: C 93 LYS cc_start: 0.9286 (OUTLIER) cc_final: 0.8725 (pttt) REVERT: C 99 GLN cc_start: 0.8259 (mm-40) cc_final: 0.7469 (mm-40) REVERT: C 106 VAL cc_start: 0.9692 (t) cc_final: 0.9465 (p) REVERT: C 134 ILE cc_start: 0.8940 (OUTLIER) cc_final: 0.8715 (mp) REVERT: C 145 ARG cc_start: 0.9459 (ttt90) cc_final: 0.8824 (ttm-80) REVERT: C 167 CYS cc_start: 0.8439 (t) cc_final: 0.7737 (t) REVERT: C 181 SER cc_start: 0.9679 (m) cc_final: 0.9225 (t) REVERT: C 189 VAL cc_start: 0.9571 (t) cc_final: 0.9072 (t) REVERT: C 193 MET cc_start: 0.9235 (mmm) cc_final: 0.8788 (mmm) REVERT: C 200 ASP cc_start: 0.8185 (m-30) cc_final: 0.7721 (m-30) REVERT: C 202 TYR cc_start: 0.9152 (m-80) cc_final: 0.8929 (m-10) REVERT: C 217 LYS cc_start: 0.9334 (mmmt) cc_final: 0.8707 (mtmm) REVERT: C 227 TYR cc_start: 0.8851 (OUTLIER) cc_final: 0.7426 (t80) REVERT: D 24 PHE cc_start: 0.8300 (m-80) cc_final: 0.8076 (m-10) REVERT: D 31 GLU cc_start: 0.8525 (tt0) cc_final: 0.8205 (mp0) REVERT: D 32 GLU cc_start: 0.6347 (mt-10) cc_final: 0.5070 (mp0) REVERT: D 34 TYR cc_start: 0.9252 (t80) cc_final: 0.9044 (t80) REVERT: D 105 MET cc_start: 0.9291 (mmm) cc_final: 0.8791 (mmm) REVERT: D 107 PHE cc_start: 0.8604 (m-80) cc_final: 0.8171 (m-10) REVERT: D 122 VAL cc_start: 0.9668 (OUTLIER) cc_final: 0.9424 (p) REVERT: D 139 SER cc_start: 0.8684 (m) cc_final: 0.8335 (t) REVERT: D 146 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.8504 (tpt90) REVERT: D 154 ASP cc_start: 0.8847 (m-30) cc_final: 0.8251 (m-30) REVERT: D 157 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9049 (mt) REVERT: D 168 ILE cc_start: 0.9169 (OUTLIER) cc_final: 0.8838 (tt) REVERT: D 173 ARG cc_start: 0.8183 (OUTLIER) cc_final: 0.7875 (mmm-85) REVERT: D 174 HIS cc_start: 0.8668 (OUTLIER) cc_final: 0.8369 (p-80) REVERT: D 187 LYS cc_start: 0.8628 (mptt) cc_final: 0.8401 (mptt) REVERT: D 212 LYS cc_start: 0.7750 (OUTLIER) cc_final: 0.7144 (tptt) REVERT: E 17 HIS cc_start: 0.8704 (m-70) cc_final: 0.8282 (m-70) REVERT: E 21 ASP cc_start: 0.8850 (m-30) cc_final: 0.8648 (t0) REVERT: E 26 CYS cc_start: 0.9305 (p) cc_final: 0.8604 (t) REVERT: E 27 TYR cc_start: 0.9205 (m-80) cc_final: 0.8869 (m-10) REVERT: E 37 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8731 (tppt) REVERT: E 50 ASN cc_start: 0.9316 (m-40) cc_final: 0.9057 (m110) REVERT: E 57 ASN cc_start: 0.9475 (m-40) cc_final: 0.9249 (m110) REVERT: E 66 MET cc_start: 0.8815 (mmm) cc_final: 0.8391 (mmm) REVERT: E 71 LYS cc_start: 0.9174 (mttt) cc_final: 0.8769 (mptt) REVERT: E 82 PHE cc_start: 0.9231 (t80) cc_final: 0.8868 (t80) REVERT: E 86 PHE cc_start: 0.9284 (t80) cc_final: 0.9013 (t80) REVERT: E 87 MET cc_start: 0.9077 (mmp) cc_final: 0.8811 (mmm) REVERT: E 99 PHE cc_start: 0.8885 (m-80) cc_final: 0.8639 (m-10) REVERT: E 103 TYR cc_start: 0.8714 (m-80) cc_final: 0.8479 (m-80) REVERT: E 155 LYS cc_start: 0.9234 (OUTLIER) cc_final: 0.8827 (tttt) REVERT: E 175 PHE cc_start: 0.8758 (t80) cc_final: 0.8242 (t80) REVERT: E 180 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8921 (tp) REVERT: E 206 ASP cc_start: 0.9336 (OUTLIER) cc_final: 0.8762 (p0) REVERT: E 207 LEU cc_start: 0.9683 (mt) cc_final: 0.9470 (mt) REVERT: E 230 GLU cc_start: 0.8545 (mm-30) cc_final: 0.8249 (tp30) REVERT: E 247 THR cc_start: 0.9342 (OUTLIER) cc_final: 0.8507 (p) REVERT: F 30 THR cc_start: 0.8681 (p) cc_final: 0.8425 (p) REVERT: F 45 PHE cc_start: 0.9005 (t80) cc_final: 0.8754 (t80) REVERT: F 50 PHE cc_start: 0.8308 (OUTLIER) cc_final: 0.6999 (t80) REVERT: F 62 ASP cc_start: 0.8194 (m-30) cc_final: 0.7830 (m-30) REVERT: F 86 LYS cc_start: 0.8796 (OUTLIER) cc_final: 0.8370 (tttt) REVERT: F 96 THR cc_start: 0.9689 (p) cc_final: 0.9370 (p) REVERT: F 101 MET cc_start: 0.8349 (mmm) cc_final: 0.7897 (mmm) REVERT: F 108 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8677 (mtmm) REVERT: F 118 HIS cc_start: 0.8176 (m-70) cc_final: 0.7358 (m-70) REVERT: F 120 LEU cc_start: 0.9504 (OUTLIER) cc_final: 0.9146 (tp) REVERT: F 137 ASP cc_start: 0.9366 (t0) cc_final: 0.9143 (t70) REVERT: F 145 ARG cc_start: 0.7950 (OUTLIER) cc_final: 0.7510 (mmm160) REVERT: F 163 ASP cc_start: 0.8569 (t70) cc_final: 0.8216 (t0) REVERT: F 164 VAL cc_start: 0.9232 (OUTLIER) cc_final: 0.8925 (t) REVERT: F 186 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.7764 (t80) REVERT: F 188 ASN cc_start: 0.8613 (OUTLIER) cc_final: 0.8303 (t0) REVERT: F 191 THR cc_start: 0.9009 (t) cc_final: 0.8656 (t) REVERT: F 214 LYS cc_start: 0.8960 (mttt) cc_final: 0.8702 (mttm) REVERT: G 24 VAL cc_start: 0.9270 (OUTLIER) cc_final: 0.9059 (m) REVERT: G 27 PHE cc_start: 0.9539 (m-80) cc_final: 0.9008 (m-80) REVERT: G 28 TYR cc_start: 0.8893 (m-80) cc_final: 0.8125 (m-80) REVERT: G 45 PHE cc_start: 0.8863 (OUTLIER) cc_final: 0.8630 (p90) REVERT: G 52 ILE cc_start: 0.8973 (OUTLIER) cc_final: 0.8734 (tp) REVERT: G 89 ASN cc_start: 0.9205 (m110) cc_final: 0.8813 (m110) REVERT: G 98 ARG cc_start: 0.7626 (OUTLIER) cc_final: 0.7397 (mmt180) REVERT: G 149 LYS cc_start: 0.6785 (OUTLIER) cc_final: 0.6517 (tptt) REVERT: G 156 TYR cc_start: 0.8558 (m-80) cc_final: 0.8000 (m-80) REVERT: G 223 LYS cc_start: 0.8273 (OUTLIER) cc_final: 0.7103 (ptmt) REVERT: H 43 PHE cc_start: 0.8678 (m-80) cc_final: 0.8333 (m-80) REVERT: H 61 PHE cc_start: 0.9308 (m-80) cc_final: 0.9020 (m-80) REVERT: H 67 LEU cc_start: 0.8551 (mt) cc_final: 0.8127 (mt) REVERT: H 71 HIS cc_start: 0.8864 (m-70) cc_final: 0.8209 (m90) REVERT: H 77 LEU cc_start: 0.9633 (OUTLIER) cc_final: 0.9086 (pp) REVERT: H 87 ASP cc_start: 0.9069 (m-30) cc_final: 0.8842 (m-30) REVERT: H 95 GLU cc_start: 0.8471 (OUTLIER) cc_final: 0.8201 (tm-30) REVERT: H 108 GLN cc_start: 0.7725 (mt0) cc_final: 0.7499 (pp30) REVERT: H 119 THR cc_start: 0.8363 (p) cc_final: 0.8139 (p) REVERT: H 135 ILE cc_start: 0.9263 (mt) cc_final: 0.9042 (tt) REVERT: H 138 LYS cc_start: 0.9464 (mttp) cc_final: 0.9229 (mtpt) REVERT: H 180 GLN cc_start: 0.9020 (mt0) cc_final: 0.8783 (tp-100) REVERT: I 41 LYS cc_start: 0.8754 (OUTLIER) cc_final: 0.8432 (tttt) REVERT: I 44 HIS cc_start: 0.7973 (m-70) cc_final: 0.7699 (m-70) REVERT: I 53 GLN cc_start: 0.9037 (pp30) cc_final: 0.8619 (pp30) REVERT: I 78 ILE cc_start: 0.8664 (mt) cc_final: 0.8199 (mt) REVERT: I 87 ASN cc_start: 0.8721 (t0) cc_final: 0.8412 (t0) REVERT: I 96 LEU cc_start: 0.9586 (mt) cc_final: 0.9300 (mt) REVERT: I 138 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8103 (mmmt) REVERT: I 139 ASN cc_start: 0.7613 (OUTLIER) cc_final: 0.6947 (m110) REVERT: I 170 ILE cc_start: 0.9105 (OUTLIER) cc_final: 0.8885 (pp) REVERT: I 184 ILE cc_start: 0.9319 (OUTLIER) cc_final: 0.8908 (mp) REVERT: I 185 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8788 (mt) REVERT: I 186 GLU cc_start: 0.8904 (mt-10) cc_final: 0.8291 (pm20) REVERT: I 190 LEU cc_start: 0.9632 (OUTLIER) cc_final: 0.9409 (tt) REVERT: J 14 THR cc_start: 0.9271 (p) cc_final: 0.9070 (t) REVERT: J 19 TYR cc_start: 0.9187 (m-80) cc_final: 0.8179 (m-80) REVERT: J 23 ARG cc_start: 0.8748 (tpm170) cc_final: 0.8184 (tmm-80) REVERT: J 25 ASP cc_start: 0.9202 (m-30) cc_final: 0.8898 (t0) REVERT: J 27 GLU cc_start: 0.9196 (OUTLIER) cc_final: 0.8691 (mp0) REVERT: J 34 TYR cc_start: 0.8872 (m-80) cc_final: 0.8494 (m-10) REVERT: J 48 GLN cc_start: 0.9378 (OUTLIER) cc_final: 0.9101 (tm-30) REVERT: J 61 THR cc_start: 0.9285 (m) cc_final: 0.9060 (p) REVERT: J 66 ASP cc_start: 0.7861 (m-30) cc_final: 0.7645 (m-30) REVERT: J 83 ILE cc_start: 0.9300 (mt) cc_final: 0.8761 (mt) REVERT: J 100 LYS cc_start: 0.9401 (mttt) cc_final: 0.9075 (mmmt) REVERT: J 101 VAL cc_start: 0.9469 (t) cc_final: 0.9217 (p) REVERT: J 102 GLU cc_start: 0.8663 (tt0) cc_final: 0.8096 (tt0) REVERT: J 106 GLU cc_start: 0.9019 (mt-10) cc_final: 0.8016 (mt-10) REVERT: J 147 MET cc_start: 0.9105 (mtt) cc_final: 0.8894 (tmm) REVERT: J 149 ARG cc_start: 0.7638 (OUTLIER) cc_final: 0.7336 (ptt180) REVERT: J 156 ILE cc_start: 0.9701 (OUTLIER) cc_final: 0.9469 (mp) REVERT: J 157 ASP cc_start: 0.9272 (t70) cc_final: 0.8847 (m-30) REVERT: K 6 GLU cc_start: 0.8975 (OUTLIER) cc_final: 0.8668 (pm20) REVERT: K 7 ASP cc_start: 0.9363 (m-30) cc_final: 0.8939 (m-30) REVERT: K 9 LYS cc_start: 0.9459 (OUTLIER) cc_final: 0.9202 (tptp) REVERT: K 10 LYS cc_start: 0.9447 (ttmt) cc_final: 0.9143 (tttt) REVERT: K 13 GLN cc_start: 0.9534 (tt0) cc_final: 0.9236 (tm-30) REVERT: K 14 HIS cc_start: 0.9454 (m90) cc_final: 0.9246 (m170) REVERT: K 21 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8531 (mm) REVERT: K 31 LYS cc_start: 0.9257 (OUTLIER) cc_final: 0.9054 (mmtm) REVERT: K 33 GLU cc_start: 0.9041 (mt-10) cc_final: 0.8545 (pp20) REVERT: K 38 LYS cc_start: 0.9569 (mptt) cc_final: 0.9252 (mppt) REVERT: K 49 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8698 (mt) REVERT: K 73 VAL cc_start: 0.9420 (t) cc_final: 0.8849 (t) REVERT: K 80 LEU cc_start: 0.7604 (mp) cc_final: 0.7272 (mt) REVERT: K 85 HIS cc_start: 0.7324 (m-70) cc_final: 0.6658 (p90) REVERT: K 86 ILE cc_start: 0.6865 (OUTLIER) cc_final: 0.6576 (mt) REVERT: L 8 GLN cc_start: 0.9408 (OUTLIER) cc_final: 0.8534 (tp40) REVERT: L 14 GLN cc_start: 0.8243 (mm-40) cc_final: 0.7795 (mp10) REVERT: L 18 HIS cc_start: 0.8459 (t-90) cc_final: 0.8037 (t-90) REVERT: L 46 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8376 (ttmm) REVERT: L 55 ASP cc_start: 0.8635 (t0) cc_final: 0.8306 (t0) REVERT: L 61 THR cc_start: 0.9234 (p) cc_final: 0.8786 (t) REVERT: L 66 ILE cc_start: 0.9678 (mt) cc_final: 0.9468 (mm) REVERT: L 82 ARG cc_start: 0.8902 (mtt90) cc_final: 0.8559 (mmt90) REVERT: L 106 ASN cc_start: 0.8777 (m-40) cc_final: 0.8567 (m110) REVERT: L 123 VAL cc_start: 0.9510 (OUTLIER) cc_final: 0.9279 (m) REVERT: L 125 VAL cc_start: 0.9667 (OUTLIER) cc_final: 0.9466 (p) REVERT: L 133 LYS cc_start: 0.9107 (tptt) cc_final: 0.8862 (tppt) REVERT: M 43 LYS cc_start: 0.8835 (mmtt) cc_final: 0.8337 (mmtp) REVERT: M 49 GLU cc_start: 0.6341 (mt-10) cc_final: 0.5400 (mt-10) REVERT: M 59 VAL cc_start: 0.3840 (OUTLIER) cc_final: 0.3523 (m) REVERT: M 61 GLU cc_start: 0.8063 (tt0) cc_final: 0.7706 (tt0) REVERT: M 84 ASP cc_start: 0.7188 (m-30) cc_final: 0.6665 (p0) REVERT: N 20 ARG cc_start: 0.7913 (OUTLIER) cc_final: 0.6563 (ptp90) REVERT: N 31 ASP cc_start: 0.9456 (t70) cc_final: 0.9135 (p0) REVERT: N 36 GLN cc_start: 0.9203 (mt0) cc_final: 0.8899 (mt0) REVERT: N 49 GLN cc_start: 0.9109 (mt0) cc_final: 0.8532 (mt0) REVERT: N 64 LYS cc_start: 0.9219 (pttt) cc_final: 0.8973 (tptm) REVERT: N 69 ASN cc_start: 0.8477 (m-40) cc_final: 0.8025 (m-40) REVERT: N 83 GLU cc_start: 0.8623 (tm-30) cc_final: 0.8417 (tm-30) REVERT: N 84 ILE cc_start: 0.9340 (OUTLIER) cc_final: 0.8854 (mt) REVERT: N 88 LEU cc_start: 0.9590 (OUTLIER) cc_final: 0.9188 (tt) REVERT: N 106 ARG cc_start: 0.9068 (OUTLIER) cc_final: 0.8533 (ttp80) REVERT: N 107 LYS cc_start: 0.8814 (OUTLIER) cc_final: 0.8538 (ptpt) REVERT: N 116 ILE cc_start: 0.9342 (OUTLIER) cc_final: 0.9124 (mm) REVERT: N 140 LYS cc_start: 0.9296 (OUTLIER) cc_final: 0.8776 (ttpp) REVERT: O 19 ILE cc_start: 0.9353 (mt) cc_final: 0.8948 (tt) REVERT: O 33 LEU cc_start: 0.9301 (mt) cc_final: 0.9073 (mt) REVERT: O 43 THR cc_start: 0.7985 (p) cc_final: 0.7635 (p) REVERT: O 47 LYS cc_start: 0.9270 (OUTLIER) cc_final: 0.8720 (mmtm) REVERT: O 58 TYR cc_start: 0.8742 (t80) cc_final: 0.8537 (t80) REVERT: O 61 MET cc_start: 0.8792 (ttp) cc_final: 0.8173 (tpp) REVERT: O 83 ILE cc_start: 0.9370 (mt) cc_final: 0.8945 (mp) REVERT: O 110 LEU cc_start: 0.7055 (mt) cc_final: 0.6802 (mt) REVERT: O 115 ILE cc_start: 0.8814 (pt) cc_final: 0.8300 (tp) REVERT: O 124 ASP cc_start: 0.9037 (m-30) cc_final: 0.8555 (m-30) REVERT: P 25 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.7896 (mm) REVERT: P 28 MET cc_start: 0.7799 (tmm) cc_final: 0.7404 (ppp) REVERT: P 31 GLU cc_start: 0.9041 (mm-30) cc_final: 0.8766 (pm20) REVERT: P 32 ASP cc_start: 0.9299 (m-30) cc_final: 0.8972 (p0) REVERT: P 57 MET cc_start: 0.9382 (pmm) cc_final: 0.8812 (pmm) REVERT: P 72 LYS cc_start: 0.8839 (pmtt) cc_final: 0.8555 (mmtt) REVERT: P 81 ARG cc_start: 0.7931 (mtm180) cc_final: 0.7322 (mtp180) REVERT: P 83 MET cc_start: 0.9043 (mmm) cc_final: 0.8600 (tpp) REVERT: P 84 ILE cc_start: 0.9044 (OUTLIER) cc_final: 0.8816 (pp) REVERT: P 88 GLU cc_start: 0.8962 (mt-10) cc_final: 0.8085 (tt0) REVERT: P 89 MET cc_start: 0.8606 (mmt) cc_final: 0.8395 (mmt) REVERT: P 101 VAL cc_start: 0.9069 (OUTLIER) cc_final: 0.8856 (p) REVERT: P 104 GLN cc_start: 0.9316 (mm-40) cc_final: 0.8832 (tm-30) REVERT: P 111 MET cc_start: 0.9136 (mpm) cc_final: 0.8422 (mpp) REVERT: P 115 TYR cc_start: 0.9160 (m-80) cc_final: 0.8652 (m-10) REVERT: P 127 ARG cc_start: 0.9235 (OUTLIER) cc_final: 0.8669 (tpm170) REVERT: Q 36 ILE cc_start: 0.9139 (mt) cc_final: 0.8583 (pt) REVERT: Q 42 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8676 (mm-30) REVERT: Q 45 ARG cc_start: 0.9304 (mtm180) cc_final: 0.8639 (mtm180) REVERT: Q 62 ASN cc_start: 0.9263 (p0) cc_final: 0.9034 (p0) REVERT: Q 69 VAL cc_start: 0.8982 (OUTLIER) cc_final: 0.8668 (p) REVERT: Q 83 GLN cc_start: 0.9013 (OUTLIER) cc_final: 0.8783 (tm-30) REVERT: Q 92 TYR cc_start: 0.9217 (t80) cc_final: 0.8939 (t80) REVERT: Q 103 ASN cc_start: 0.9204 (m-40) cc_final: 0.8936 (m110) REVERT: Q 125 GLU cc_start: 0.9021 (tt0) cc_final: 0.8812 (tt0) REVERT: Q 129 PHE cc_start: 0.9137 (p90) cc_final: 0.8738 (p90) REVERT: Q 135 ARG cc_start: 0.8908 (mmt90) cc_final: 0.8142 (mtt180) REVERT: Q 139 GLN cc_start: 0.9382 (tp40) cc_final: 0.8541 (tp-100) REVERT: R 18 GLU cc_start: 0.9374 (tt0) cc_final: 0.9144 (tt0) REVERT: R 19 LYS cc_start: 0.9387 (mttt) cc_final: 0.8724 (mmmm) REVERT: R 22 PRO cc_start: 0.9342 (Cg_exo) cc_final: 0.8909 (Cg_endo) REVERT: R 27 ASP cc_start: 0.9183 (t70) cc_final: 0.8426 (t70) REVERT: R 30 THR cc_start: 0.9576 (p) cc_final: 0.9315 (p) REVERT: R 34 LEU cc_start: 0.9590 (mt) cc_final: 0.9342 (tp) REVERT: R 47 ARG cc_start: 0.9481 (OUTLIER) cc_final: 0.9246 (tmm-80) REVERT: R 76 GLU cc_start: 0.9071 (tt0) cc_final: 0.8848 (pm20) REVERT: R 79 GLU cc_start: 0.9361 (mt-10) cc_final: 0.9119 (mt-10) REVERT: R 95 HIS cc_start: 0.8357 (m90) cc_final: 0.8040 (m170) REVERT: R 120 SER cc_start: 0.7536 (t) cc_final: 0.7120 (p) REVERT: S 21 ASN cc_start: 0.8370 (t0) cc_final: 0.7952 (t0) REVERT: S 63 GLN cc_start: 0.7826 (mm-40) cc_final: 0.7571 (tp40) REVERT: S 65 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8266 (mp0) REVERT: S 79 TYR cc_start: 0.8690 (m-80) cc_final: 0.8326 (m-80) REVERT: S 94 ASP cc_start: 0.8197 (t70) cc_final: 0.7200 (t0) REVERT: S 98 TYR cc_start: 0.7493 (m-80) cc_final: 0.7099 (m-80) REVERT: S 111 ASP cc_start: 0.9129 (t70) cc_final: 0.8903 (m-30) REVERT: S 114 GLU cc_start: 0.8933 (OUTLIER) cc_final: 0.8460 (mm-30) REVERT: S 126 ARG cc_start: 0.9173 (OUTLIER) cc_final: 0.8911 (tpp-160) REVERT: S 138 THR cc_start: 0.8947 (p) cc_final: 0.8745 (p) REVERT: S 139 LYS cc_start: 0.8100 (tttt) cc_final: 0.7743 (mmpt) REVERT: T 33 TYR cc_start: 0.8517 (p90) cc_final: 0.7917 (p90) REVERT: T 54 PHE cc_start: 0.7864 (m-80) cc_final: 0.7601 (m-80) REVERT: T 77 ASN cc_start: 0.9435 (t0) cc_final: 0.9003 (t0) REVERT: T 78 LYS cc_start: 0.9663 (ttmp) cc_final: 0.9139 (ttpt) REVERT: T 91 HIS cc_start: 0.8937 (OUTLIER) cc_final: 0.7393 (p-80) REVERT: T 95 ASP cc_start: 0.9057 (m-30) cc_final: 0.8448 (m-30) REVERT: T 106 GLN cc_start: 0.9072 (mm-40) cc_final: 0.8827 (mm-40) REVERT: T 109 GLU cc_start: 0.9288 (tp30) cc_final: 0.8765 (mm-30) REVERT: T 116 ILE cc_start: 0.9005 (pt) cc_final: 0.8256 (mt) REVERT: T 124 ILE cc_start: 0.9237 (OUTLIER) cc_final: 0.8606 (tt) REVERT: U 26 LEU cc_start: 0.8827 (mt) cc_final: 0.8404 (mt) REVERT: U 27 THR cc_start: 0.9086 (p) cc_final: 0.7463 (p) REVERT: U 43 LYS cc_start: 0.9010 (tptt) cc_final: 0.8774 (mttt) REVERT: U 64 LYS cc_start: 0.9260 (mttt) cc_final: 0.8969 (mttt) REVERT: U 86 ILE cc_start: 0.9346 (OUTLIER) cc_final: 0.8990 (tp) REVERT: U 94 GLU cc_start: 0.8956 (mp0) cc_final: 0.8506 (mm-30) REVERT: U 109 GLU cc_start: 0.8028 (mp0) cc_final: 0.7768 (mt-10) REVERT: U 113 ASP cc_start: 0.9219 (t70) cc_final: 0.8265 (p0) REVERT: U 115 GLU cc_start: 0.8863 (tt0) cc_final: 0.8620 (tm-30) REVERT: U 116 VAL cc_start: 0.8587 (t) cc_final: 0.7963 (m) REVERT: V 1 MET cc_start: 0.8855 (tpp) cc_final: 0.8128 (tpp) REVERT: V 5 LYS cc_start: 0.8470 (tttt) cc_final: 0.7714 (mptt) REVERT: V 7 GLN cc_start: 0.8415 (tm130) cc_final: 0.7768 (tm-30) REVERT: V 15 ARG cc_start: 0.8790 (mtp-110) cc_final: 0.8447 (mtp180) REVERT: V 34 ILE cc_start: 0.9635 (OUTLIER) cc_final: 0.9282 (pt) REVERT: V 53 TYR cc_start: 0.8995 (m-80) cc_final: 0.8182 (m-10) REVERT: V 55 LEU cc_start: 0.9382 (mt) cc_final: 0.9108 (mm) REVERT: V 62 ARG cc_start: 0.8642 (mtt-85) cc_final: 0.8301 (mtt90) REVERT: V 64 GLU cc_start: 0.8690 (pp20) cc_final: 0.8391 (pp20) REVERT: V 76 ASP cc_start: 0.9302 (m-30) cc_final: 0.8815 (m-30) REVERT: V 78 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8858 (mt) REVERT: W 15 ASN cc_start: 0.9023 (m-40) cc_final: 0.7893 (m110) REVERT: W 24 GLN cc_start: 0.9457 (pm20) cc_final: 0.9198 (pm20) REVERT: W 66 ASN cc_start: 0.9237 (m-40) cc_final: 0.8987 (t0) REVERT: W 68 ARG cc_start: 0.8244 (ptp-170) cc_final: 0.7983 (ptp-110) REVERT: W 72 CYS cc_start: 0.8971 (p) cc_final: 0.8129 (p) REVERT: W 80 ASN cc_start: 0.9306 (m-40) cc_final: 0.8871 (m-40) REVERT: W 97 ARG cc_start: 0.7064 (OUTLIER) cc_final: 0.5609 (ttt180) REVERT: W 101 TYR cc_start: 0.8548 (m-80) cc_final: 0.8339 (m-10) REVERT: W 103 ILE cc_start: 0.9768 (mm) cc_final: 0.9541 (mm) REVERT: W 104 LEU cc_start: 0.9632 (mt) cc_final: 0.9322 (mp) REVERT: W 105 THR cc_start: 0.9419 (m) cc_final: 0.9044 (t) REVERT: W 126 LEU cc_start: 0.9645 (tp) cc_final: 0.9150 (tp) REVERT: W 128 PHE cc_start: 0.9329 (p90) cc_final: 0.8585 (p90) REVERT: X 22 ASN cc_start: 0.9184 (m-40) cc_final: 0.8604 (t0) REVERT: X 38 PHE cc_start: 0.9143 (m-80) cc_final: 0.8862 (m-10) REVERT: X 40 SER cc_start: 0.8927 (p) cc_final: 0.8600 (p) REVERT: X 55 GLU cc_start: 0.8941 (mt-10) cc_final: 0.8640 (mp0) REVERT: X 59 ILE cc_start: 0.8949 (mt) cc_final: 0.8613 (mt) REVERT: X 78 LYS cc_start: 0.9335 (OUTLIER) cc_final: 0.9107 (ptpt) REVERT: X 79 ASN cc_start: 0.8762 (m-40) cc_final: 0.8519 (m-40) REVERT: X 92 CYS cc_start: 0.9157 (m) cc_final: 0.8591 (m) REVERT: X 98 GLU cc_start: 0.8996 (OUTLIER) cc_final: 0.8733 (mm-30) REVERT: Y 24 VAL cc_start: 0.9169 (t) cc_final: 0.8909 (t) REVERT: Y 26 ASP cc_start: 0.8464 (m-30) cc_final: 0.7845 (m-30) REVERT: Y 58 PHE cc_start: 0.9163 (p90) cc_final: 0.8524 (p90) REVERT: Y 63 GLN cc_start: 0.9081 (tt0) cc_final: 0.8867 (tt0) REVERT: Y 74 LEU cc_start: 0.9491 (mt) cc_final: 0.9231 (mt) REVERT: Y 89 TYR cc_start: 0.8378 (p90) cc_final: 0.7961 (p90) REVERT: Y 93 ARG cc_start: 0.8576 (OUTLIER) cc_final: 0.8040 (mtt180) REVERT: Y 106 GLN cc_start: 0.8853 (tt0) cc_final: 0.8364 (tt0) REVERT: Y 131 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7632 (mmp80) REVERT: Y 132 ARG cc_start: 0.8525 (mtt180) cc_final: 0.8044 (mmp80) REVERT: Z 51 MET cc_start: 0.8141 (mmm) cc_final: 0.7914 (mmm) REVERT: Z 89 ILE cc_start: 0.8565 (mt) cc_final: 0.8122 (mt) REVERT: a 29 SER cc_start: 0.9659 (t) cc_final: 0.9131 (p) REVERT: a 36 ILE cc_start: 0.9227 (mt) cc_final: 0.8970 (mp) REVERT: a 42 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.8215 (ptm160) REVERT: a 59 TYR cc_start: 0.8980 (m-80) cc_final: 0.8268 (m-10) REVERT: a 61 GLU cc_start: 0.8723 (mm-30) cc_final: 0.8335 (pp20) REVERT: a 68 TYR cc_start: 0.8714 (m-80) cc_final: 0.8342 (m-10) REVERT: a 77 CYS cc_start: 0.9063 (m) cc_final: 0.8698 (m) REVERT: a 83 ILE cc_start: 0.9045 (OUTLIER) cc_final: 0.8594 (tp) REVERT: a 87 ARG cc_start: 0.7234 (OUTLIER) cc_final: 0.6757 (mtp-110) REVERT: a 91 ASP cc_start: 0.9413 (m-30) cc_final: 0.9043 (m-30) REVERT: b 5 GLN cc_start: 0.8871 (mp10) cc_final: 0.8424 (mp10) REVERT: b 18 LYS cc_start: 0.8873 (mtmt) cc_final: 0.8573 (mtmm) REVERT: b 34 ASP cc_start: 0.8620 (p0) cc_final: 0.7685 (p0) REVERT: b 55 THR cc_start: 0.8946 (p) cc_final: 0.8602 (t) REVERT: c 14 LYS cc_start: 0.9331 (OUTLIER) cc_final: 0.9076 (mmtp) REVERT: c 31 GLU cc_start: 0.8901 (pt0) cc_final: 0.8287 (pm20) REVERT: c 35 ASP cc_start: 0.9248 (m-30) cc_final: 0.8763 (t0) REVERT: c 41 VAL cc_start: 0.9191 (t) cc_final: 0.8651 (t) REVERT: c 42 ARG cc_start: 0.8179 (tpp-160) cc_final: 0.7782 (tpp-160) REVERT: f 120 GLU cc_start: 0.9313 (pm20) cc_final: 0.8692 (mp0) REVERT: g 6 ILE cc_start: 0.7140 (OUTLIER) cc_final: 0.6778 (mp) REVERT: g 7 MET cc_start: 0.8488 (mmt) cc_final: 0.8214 (ttm) REVERT: g 50 GLU cc_start: 0.6400 (OUTLIER) cc_final: 0.6078 (tm-30) REVERT: g 119 ASN cc_start: 0.7082 (OUTLIER) cc_final: 0.6404 (p0) REVERT: g 154 LYS cc_start: 0.9468 (mtmt) cc_final: 0.9161 (mtpp) REVERT: g 205 TYR cc_start: 0.8487 (m-80) cc_final: 0.8158 (m-80) REVERT: g 206 ILE cc_start: 0.9497 (OUTLIER) cc_final: 0.8791 (tp) REVERT: g 234 HIS cc_start: 0.8989 (t-90) cc_final: 0.8622 (t-90) REVERT: g 246 GLU cc_start: 0.9035 (tm-30) cc_final: 0.8418 (tm-30) REVERT: g 258 TRP cc_start: 0.8392 (m100) cc_final: 0.8073 (m100) REVERT: g 281 LEU cc_start: 0.7020 (OUTLIER) cc_final: 0.6637 (tp) REVERT: g 295 HIS cc_start: 0.8384 (p-80) cc_final: 0.7705 (p-80) REVERT: g 315 ASN cc_start: 0.9181 (m-40) cc_final: 0.8924 (m110) REVERT: g 323 MET cc_start: 0.8798 (mmt) cc_final: 0.8405 (mmm) REVERT: d 16 LYS cc_start: 0.9214 (OUTLIER) cc_final: 0.8956 (mmmt) REVERT: d 20 GLN cc_start: 0.8722 (OUTLIER) cc_final: 0.8448 (tp-100) REVERT: d 22 ARG cc_start: 0.8867 (ttm-80) cc_final: 0.8375 (ttp-170) REVERT: d 36 LEU cc_start: 0.9572 (mt) cc_final: 0.9188 (mt) REVERT: d 45 GLU cc_start: 0.9148 (mt-10) cc_final: 0.8873 (mt-10) REVERT: d 46 LYS cc_start: 0.9195 (mttt) cc_final: 0.8888 (mmtt) REVERT: e 22 GLU cc_start: 0.8550 (mp0) cc_final: 0.8178 (mp0) REVERT: e 23 LYS cc_start: 0.8798 (mmtt) cc_final: 0.8530 (mmtm) REVERT: e 24 GLN cc_start: 0.8824 (mt0) cc_final: 0.8242 (tt0) REVERT: e 25 GLU cc_start: 0.8704 (tt0) cc_final: 0.8447 (tm-30) REVERT: e 29 GLN cc_start: 0.9226 (tt0) cc_final: 0.8979 (tt0) REVERT: e 31 LYS cc_start: 0.9000 (OUTLIER) cc_final: 0.8774 (mmmm) REVERT: e 37 ARG cc_start: 0.9034 (OUTLIER) cc_final: 0.8784 (tmm-80) REVERT: e 48 THR cc_start: 0.3822 (OUTLIER) cc_final: 0.3472 (p) REVERT: e 56 MET cc_start: 0.8456 (tmm) cc_final: 0.8255 (tmm) REVERT: h 1 MET cc_start: 0.8102 (ttt) cc_final: 0.7552 (ttp) REVERT: h 6 ARG cc_start: 0.7654 (mtp180) cc_final: 0.7419 (tpt170) REVERT: h 8 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.8199 (tttp) REVERT: i 11 LYS cc_start: 0.8559 (ttmt) cc_final: 0.8314 (ttpt) REVERT: i 24 ARG cc_start: 0.8032 (ppt-90) cc_final: 0.7799 (ptt-90) REVERT: i 26 LEU cc_start: 0.7197 (pp) cc_final: 0.6945 (pp) REVERT: i 28 TYR cc_start: 0.8595 (m-80) cc_final: 0.8154 (m-80) REVERT: i 39 THR cc_start: 0.8775 (m) cc_final: 0.8512 (p) REVERT: i 61 ILE cc_start: 0.9079 (OUTLIER) cc_final: 0.8580 (tp) REVERT: i 62 ARG cc_start: 0.9223 (OUTLIER) cc_final: 0.8682 (ttp80) REVERT: i 64 LYS cc_start: 0.9065 (tttt) cc_final: 0.8309 (mttt) REVERT: i 68 LYS cc_start: 0.8519 (tttt) cc_final: 0.7851 (mttp) REVERT: i 75 ASP cc_start: 0.9480 (t70) cc_final: 0.8971 (t0) REVERT: i 76 ILE cc_start: 0.9239 (mm) cc_final: 0.8840 (mt) REVERT: i 85 GLN cc_start: 0.8404 (tt0) cc_final: 0.8030 (tt0) REVERT: i 86 ASP cc_start: 0.9057 (t70) cc_final: 0.8591 (m-30) REVERT: i 93 HIS cc_start: 0.8072 (t70) cc_final: 0.7514 (t70) REVERT: i 96 ASN cc_start: 0.8547 (m110) cc_final: 0.8154 (m110) REVERT: i 101 ARG cc_start: 0.9180 (ptm160) cc_final: 0.8635 (tpm170) REVERT: i 109 LEU cc_start: 0.8674 (pp) cc_final: 0.8430 (pp) REVERT: j 19 ILE cc_start: 0.2559 (OUTLIER) cc_final: 0.2347 (mm) REVERT: j 30 MET cc_start: 0.2985 (mtt) cc_final: 0.2327 (mtt) REVERT: j 43 GLU cc_start: 0.4534 (OUTLIER) cc_final: 0.4219 (tp30) REVERT: j 45 MET cc_start: 0.4182 (OUTLIER) cc_final: 0.3193 (mmm) REVERT: j 46 ILE cc_start: 0.6284 (OUTLIER) cc_final: 0.5464 (tp) REVERT: j 47 LEU cc_start: 0.4315 (OUTLIER) cc_final: 0.4053 (pp) REVERT: j 102 TYR cc_start: 0.3404 (t80) cc_final: 0.2558 (t80) REVERT: j 111 ILE cc_start: 0.3535 (OUTLIER) cc_final: 0.3330 (mt) REVERT: j 172 TYR cc_start: -0.1907 (t80) cc_final: -0.3720 (m-10) REVERT: j 230 LEU cc_start: 0.5242 (pt) cc_final: 0.4985 (tp) REVERT: j 238 GLN cc_start: 0.3814 (OUTLIER) cc_final: 0.2929 (pt0) REVERT: m 98 LEU cc_start: 0.4097 (OUTLIER) cc_final: 0.3793 (mp) outliers start: 562 outliers final: 95 residues processed: 1942 average time/residue: 0.8548 time to fit residues: 2732.7448 Evaluate side-chains 1305 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 1099 time to evaluate : 4.732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 ARG Chi-restraints excluded: chain A residue 98 ILE Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 67 GLU Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 171 ILE Chi-restraints excluded: chain B residue 175 GLU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 84 ILE Chi-restraints excluded: chain D residue 122 VAL Chi-restraints excluded: chain D residue 134 CYS Chi-restraints excluded: chain D residue 146 ARG Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 168 ILE Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 117 GLU Chi-restraints excluded: chain E residue 155 LYS Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 206 ASP Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 86 LYS Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 108 LYS Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 132 LEU Chi-restraints excluded: chain F residue 145 ARG Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 174 ILE Chi-restraints excluded: chain F residue 176 LEU Chi-restraints excluded: chain F residue 186 PHE Chi-restraints excluded: chain F residue 187 ARG Chi-restraints excluded: chain F residue 188 ASN Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 24 VAL Chi-restraints excluded: chain G residue 45 PHE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 81 HIS Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 149 LYS Chi-restraints excluded: chain G residue 216 LEU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain G residue 223 LYS Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 95 GLU Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain I residue 9 HIS Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 101 ILE Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 139 ASN Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 170 ILE Chi-restraints excluded: chain I residue 184 ILE Chi-restraints excluded: chain I residue 185 LEU Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 48 GLN Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 133 HIS Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain K residue 6 GLU Chi-restraints excluded: chain K residue 9 LYS Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 31 LYS Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain L residue 8 GLN Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 46 LYS Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain M residue 59 VAL Chi-restraints excluded: chain M residue 82 VAL Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 84 ILE Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 106 ARG Chi-restraints excluded: chain N residue 107 LYS Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain N residue 116 ILE Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 25 LEU Chi-restraints excluded: chain P residue 56 LEU Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 101 VAL Chi-restraints excluded: chain P residue 127 ARG Chi-restraints excluded: chain Q residue 37 THR Chi-restraints excluded: chain Q residue 69 VAL Chi-restraints excluded: chain Q residue 83 GLN Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 138 PHE Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 25 THR Chi-restraints excluded: chain R residue 47 ARG Chi-restraints excluded: chain S residue 88 ARG Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 126 ARG Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain V residue 34 ILE Chi-restraints excluded: chain V residue 50 TYR Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain W residue 75 ILE Chi-restraints excluded: chain W residue 97 ARG Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 20 ARG Chi-restraints excluded: chain X residue 24 TRP Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 74 VAL Chi-restraints excluded: chain X residue 78 LYS Chi-restraints excluded: chain X residue 98 GLU Chi-restraints excluded: chain X residue 120 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 93 ARG Chi-restraints excluded: chain Y residue 131 ARG Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain a residue 21 VAL Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 8 LEU Chi-restraints excluded: chain b residue 15 GLU Chi-restraints excluded: chain b residue 21 LEU Chi-restraints excluded: chain c residue 14 LYS Chi-restraints excluded: chain c residue 54 LEU Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 97 LYS Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 8 LEU Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 100 SER Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain g residue 281 LEU Chi-restraints excluded: chain d residue 6 VAL Chi-restraints excluded: chain d residue 16 LYS Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 30 LEU Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain e residue 31 LYS Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 48 THR Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain i residue 61 ILE Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 91 VAL Chi-restraints excluded: chain j residue 19 ILE Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 43 GLU Chi-restraints excluded: chain j residue 45 MET Chi-restraints excluded: chain j residue 46 ILE Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 111 ILE Chi-restraints excluded: chain j residue 134 LEU Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 238 GLN Chi-restraints excluded: chain m residue 98 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 623 optimal weight: 9.9990 chunk 559 optimal weight: 9.9990 chunk 310 optimal weight: 10.0000 chunk 191 optimal weight: 4.9990 chunk 377 optimal weight: 9.9990 chunk 298 optimal weight: 5.9990 chunk 578 optimal weight: 9.9990 chunk 223 optimal weight: 20.0000 chunk 351 optimal weight: 9.9990 chunk 430 optimal weight: 3.9990 chunk 670 optimal weight: 9.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 30 GLN A 46 ASN A 49 ASN A 83 GLN ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 193 GLN B 42 ASN B 99 ASN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 211 HIS C 64 HIS ** C 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 233 ASN C 238 GLN D 56 GLN D 162 GLN D 165 ASN E 36 HIS E 50 ASN ** E 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 GLN ** E 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 142 HIS ** E 197 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 209 HIS E 224 ASN E 259 HIS F 37 GLN F 39 GLN F 81 ASN F 88 GLN F 102 ASN ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 188 ASN ** G 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 44 HIS ** I 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 48 GLN J 74 ASN ** J 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 155 HIS L 8 GLN L 22 ASN ** L 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 12 GLN O 29 HIS O 99 GLN P 82 ASN ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 GLN ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 74 HIS ** Q 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 100 GLN R 95 HIS R 105 GLN R 111 ASN ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 78 HIS S 87 ASN S 136 GLN T 127 ASN ** U 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 7 GLN ** V 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 56 HIS ** W 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 113 HIS ** X 89 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 34 ASN Z 85 ASN ** Z 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 11 ASN ** b 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 9 HIS ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 43 ASN f 133 HIS ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 240 ASN g 292 GLN g 326 ASN d 5 ASN e 17 GLN e 57 ASN i 44 ASN i 85 GLN j 5 HIS j 25 GLN j 103 GLN j 109 HIS j 238 GLN ** m 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 102 ASN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8383 moved from start: 0.2788 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.091 89066 Z= 0.375 Angle : 0.879 15.373 129357 Z= 0.450 Chirality : 0.048 0.426 16167 Planarity : 0.006 0.144 9565 Dihedral : 26.102 179.853 35695 Min Nonbonded Distance : 1.775 Molprobity Statistics. All-atom Clashscore : 23.72 Ramachandran Plot: Outliers : 2.33 % Allowed : 10.37 % Favored : 87.30 % Rotamer: Outliers : 9.41 % Allowed : 22.19 % Favored : 68.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 2.29 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.11), residues: 5581 helix: 1.59 (0.13), residues: 1697 sheet: -1.55 (0.16), residues: 919 loop : -2.82 (0.10), residues: 2965 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.003 TRP K 61 HIS 0.013 0.002 HIS E 197 PHE 0.034 0.003 PHE C 220 TYR 0.040 0.003 TYR S 42 ARG 0.012 0.001 ARG I 42 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1536 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 1112 time to evaluate : 4.787 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 GLN cc_start: 0.9212 (mt0) cc_final: 0.8841 (mt0) REVERT: A 39 LYS cc_start: 0.9129 (mttt) cc_final: 0.8922 (mmmt) REVERT: A 71 GLU cc_start: 0.9369 (tt0) cc_final: 0.8941 (mp0) REVERT: A 72 ASP cc_start: 0.9260 (m-30) cc_final: 0.8957 (m-30) REVERT: A 117 GLU cc_start: 0.8977 (tm-30) cc_final: 0.8302 (tm-30) REVERT: A 168 HIS cc_start: 0.9032 (m-70) cc_final: 0.8546 (p-80) REVERT: A 174 TRP cc_start: 0.8767 (m100) cc_final: 0.7818 (m100) REVERT: B 39 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8332 (tp30) REVERT: B 67 GLU cc_start: 0.9192 (OUTLIER) cc_final: 0.8200 (tp30) REVERT: B 79 HIS cc_start: 0.8708 (m-70) cc_final: 0.8371 (m-70) REVERT: B 82 ARG cc_start: 0.9344 (OUTLIER) cc_final: 0.7643 (ptp90) REVERT: B 103 MET cc_start: 0.9370 (OUTLIER) cc_final: 0.8558 (tmm) REVERT: B 118 GLN cc_start: 0.8515 (pm20) cc_final: 0.7952 (pm20) REVERT: B 119 THR cc_start: 0.9406 (OUTLIER) cc_final: 0.9070 (p) REVERT: B 122 GLU cc_start: 0.9010 (mt-10) cc_final: 0.8693 (pm20) REVERT: B 142 PHE cc_start: 0.8555 (m-80) cc_final: 0.8209 (m-80) REVERT: B 171 ILE cc_start: 0.8951 (OUTLIER) cc_final: 0.8690 (tt) REVERT: B 191 GLU cc_start: 0.9005 (pt0) cc_final: 0.8542 (pp20) REVERT: B 198 GLU cc_start: 0.9147 (OUTLIER) cc_final: 0.8763 (tp30) REVERT: C 84 GLU cc_start: 0.9281 (OUTLIER) cc_final: 0.9068 (tp30) REVERT: C 86 MET cc_start: 0.8311 (OUTLIER) cc_final: 0.7937 (mmp) REVERT: C 87 ASN cc_start: 0.9064 (t0) cc_final: 0.8743 (t0) REVERT: C 92 GLN cc_start: 0.9407 (mp10) cc_final: 0.8539 (mp-120) REVERT: C 93 LYS cc_start: 0.9131 (OUTLIER) cc_final: 0.8787 (ptmt) REVERT: C 94 GLN cc_start: 0.8338 (tt0) cc_final: 0.7350 (tt0) REVERT: C 99 GLN cc_start: 0.8425 (mm-40) cc_final: 0.7492 (mm-40) REVERT: C 145 ARG cc_start: 0.9498 (ttt90) cc_final: 0.8973 (ttm-80) REVERT: C 189 VAL cc_start: 0.9627 (t) cc_final: 0.9260 (t) REVERT: C 193 MET cc_start: 0.9340 (mmm) cc_final: 0.8942 (mmm) REVERT: C 227 TYR cc_start: 0.8910 (OUTLIER) cc_final: 0.8008 (t80) REVERT: D 107 PHE cc_start: 0.8513 (m-80) cc_final: 0.8171 (m-10) REVERT: D 139 SER cc_start: 0.8829 (m) cc_final: 0.8503 (p) REVERT: D 143 ARG cc_start: 0.8156 (mtm110) cc_final: 0.7321 (ttt-90) REVERT: D 146 ARG cc_start: 0.8705 (OUTLIER) cc_final: 0.8419 (tpt-90) REVERT: D 154 ASP cc_start: 0.8997 (m-30) cc_final: 0.8647 (m-30) REVERT: D 156 PHE cc_start: 0.8610 (p90) cc_final: 0.8264 (p90) REVERT: D 173 ARG cc_start: 0.8172 (OUTLIER) cc_final: 0.7818 (mmm-85) REVERT: D 174 HIS cc_start: 0.8778 (OUTLIER) cc_final: 0.8511 (p-80) REVERT: D 187 LYS cc_start: 0.8826 (mptt) cc_final: 0.8521 (mmtm) REVERT: D 212 LYS cc_start: 0.7566 (OUTLIER) cc_final: 0.6811 (tptt) REVERT: D 214 GLU cc_start: 0.6893 (OUTLIER) cc_final: 0.6682 (pm20) REVERT: E 26 CYS cc_start: 0.9209 (p) cc_final: 0.8561 (t) REVERT: E 27 TYR cc_start: 0.9289 (m-80) cc_final: 0.9007 (m-10) REVERT: E 57 ASN cc_start: 0.9499 (m-40) cc_final: 0.9202 (m-40) REVERT: E 71 LYS cc_start: 0.9193 (mttt) cc_final: 0.8745 (mptt) REVERT: E 86 PHE cc_start: 0.9092 (t80) cc_final: 0.8818 (t80) REVERT: E 87 MET cc_start: 0.9187 (mmp) cc_final: 0.8532 (mmm) REVERT: E 157 ASN cc_start: 0.9004 (m110) cc_final: 0.8795 (m110) REVERT: E 175 PHE cc_start: 0.8815 (t80) cc_final: 0.8316 (t80) REVERT: E 206 ASP cc_start: 0.9360 (OUTLIER) cc_final: 0.9105 (p0) REVERT: E 207 LEU cc_start: 0.9471 (mt) cc_final: 0.9229 (mm) REVERT: E 240 LYS cc_start: 0.8862 (mttt) cc_final: 0.8041 (ptmm) REVERT: F 36 GLN cc_start: 0.8129 (mt0) cc_final: 0.7827 (mm-40) REVERT: F 37 GLN cc_start: 0.7504 (pt0) cc_final: 0.6985 (pt0) REVERT: F 45 PHE cc_start: 0.8992 (t80) cc_final: 0.8747 (t80) REVERT: F 50 PHE cc_start: 0.8444 (OUTLIER) cc_final: 0.7448 (t80) REVERT: F 62 ASP cc_start: 0.8301 (m-30) cc_final: 0.7916 (m-30) REVERT: F 101 MET cc_start: 0.8522 (mmm) cc_final: 0.8109 (mmm) REVERT: F 108 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8300 (mttt) REVERT: F 137 ASP cc_start: 0.9453 (t0) cc_final: 0.9236 (t70) REVERT: F 186 PHE cc_start: 0.8928 (OUTLIER) cc_final: 0.6836 (t80) REVERT: F 187 ARG cc_start: 0.7186 (OUTLIER) cc_final: 0.6370 (mpt180) REVERT: G 27 PHE cc_start: 0.9550 (m-80) cc_final: 0.8985 (m-80) REVERT: G 28 TYR cc_start: 0.8942 (m-80) cc_final: 0.8441 (m-80) REVERT: G 50 PHE cc_start: 0.9441 (m-10) cc_final: 0.9199 (m-10) REVERT: G 52 ILE cc_start: 0.9069 (OUTLIER) cc_final: 0.8849 (tp) REVERT: G 61 PHE cc_start: 0.9443 (m-80) cc_final: 0.9095 (m-80) REVERT: G 89 ASN cc_start: 0.9225 (m110) cc_final: 0.8932 (m-40) REVERT: G 98 ARG cc_start: 0.7335 (OUTLIER) cc_final: 0.7054 (mmt180) REVERT: G 156 TYR cc_start: 0.8299 (m-80) cc_final: 0.8064 (m-80) REVERT: G 218 GLU cc_start: 0.8931 (OUTLIER) cc_final: 0.8715 (mp0) REVERT: H 43 PHE cc_start: 0.8713 (m-80) cc_final: 0.8295 (m-10) REVERT: H 67 LEU cc_start: 0.8352 (mt) cc_final: 0.7933 (mt) REVERT: H 77 LEU cc_start: 0.9646 (OUTLIER) cc_final: 0.9277 (pp) REVERT: H 95 GLU cc_start: 0.8522 (mt-10) cc_final: 0.8218 (tm-30) REVERT: H 116 ARG cc_start: 0.8642 (OUTLIER) cc_final: 0.8204 (mpt-90) REVERT: H 135 ILE cc_start: 0.9324 (mt) cc_final: 0.8772 (tt) REVERT: H 169 PHE cc_start: 0.8685 (m-10) cc_final: 0.8316 (m-10) REVERT: H 183 PHE cc_start: 0.8910 (m-80) cc_final: 0.8340 (m-80) REVERT: I 44 HIS cc_start: 0.7907 (m90) cc_final: 0.7451 (m170) REVERT: I 53 GLN cc_start: 0.9036 (OUTLIER) cc_final: 0.8678 (pp30) REVERT: I 83 TYR cc_start: 0.8866 (t80) cc_final: 0.8509 (t80) REVERT: I 138 LYS cc_start: 0.8450 (OUTLIER) cc_final: 0.7930 (mmmt) REVERT: I 173 ARG cc_start: 0.9167 (OUTLIER) cc_final: 0.8413 (mtt180) REVERT: I 184 ILE cc_start: 0.9242 (mp) cc_final: 0.8916 (mp) REVERT: I 186 GLU cc_start: 0.9067 (mt-10) cc_final: 0.8446 (pm20) REVERT: I 192 PHE cc_start: 0.9072 (OUTLIER) cc_final: 0.8729 (t80) REVERT: J 19 TYR cc_start: 0.9175 (m-80) cc_final: 0.8393 (m-80) REVERT: J 20 GLU cc_start: 0.9116 (tt0) cc_final: 0.8549 (mt-10) REVERT: J 25 ASP cc_start: 0.9255 (m-30) cc_final: 0.8923 (t0) REVERT: J 41 GLU cc_start: 0.9289 (OUTLIER) cc_final: 0.8909 (mm-30) REVERT: J 47 PHE cc_start: 0.9236 (t80) cc_final: 0.9027 (t80) REVERT: J 48 GLN cc_start: 0.9297 (tm-30) cc_final: 0.8981 (tm-30) REVERT: J 71 PHE cc_start: 0.9159 (m-80) cc_final: 0.8872 (m-80) REVERT: J 100 LYS cc_start: 0.9473 (mttt) cc_final: 0.9034 (mmmt) REVERT: J 102 GLU cc_start: 0.8789 (tt0) cc_final: 0.8363 (tt0) REVERT: J 106 GLU cc_start: 0.9078 (mt-10) cc_final: 0.8240 (mt-10) REVERT: J 122 VAL cc_start: 0.9039 (OUTLIER) cc_final: 0.8793 (t) REVERT: J 147 MET cc_start: 0.9233 (mtt) cc_final: 0.8771 (tmm) REVERT: J 149 ARG cc_start: 0.7578 (OUTLIER) cc_final: 0.6139 (ptt180) REVERT: J 156 ILE cc_start: 0.9676 (mt) cc_final: 0.9309 (mm) REVERT: J 157 ASP cc_start: 0.9226 (t70) cc_final: 0.8791 (m-30) REVERT: K 6 GLU cc_start: 0.9056 (OUTLIER) cc_final: 0.8725 (pm20) REVERT: K 7 ASP cc_start: 0.9414 (m-30) cc_final: 0.8845 (m-30) REVERT: K 9 LYS cc_start: 0.9484 (OUTLIER) cc_final: 0.9208 (tptt) REVERT: K 10 LYS cc_start: 0.9501 (ttmt) cc_final: 0.9223 (tttp) REVERT: K 13 GLN cc_start: 0.9539 (tt0) cc_final: 0.9224 (tm-30) REVERT: K 33 GLU cc_start: 0.9170 (mt-10) cc_final: 0.8791 (pm20) REVERT: K 49 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8785 (mt) REVERT: K 75 TYR cc_start: 0.9350 (OUTLIER) cc_final: 0.9144 (t80) REVERT: K 85 HIS cc_start: 0.7223 (m-70) cc_final: 0.6736 (p-80) REVERT: L 8 GLN cc_start: 0.9490 (OUTLIER) cc_final: 0.9219 (tp40) REVERT: L 14 GLN cc_start: 0.8708 (mm-40) cc_final: 0.8216 (mp10) REVERT: L 42 PHE cc_start: 0.9337 (m-80) cc_final: 0.9056 (m-80) REVERT: L 46 LYS cc_start: 0.8729 (OUTLIER) cc_final: 0.8474 (ttmm) REVERT: L 55 ASP cc_start: 0.8109 (t0) cc_final: 0.7677 (t0) REVERT: L 61 THR cc_start: 0.9299 (p) cc_final: 0.8828 (t) REVERT: L 71 LEU cc_start: 0.9408 (OUTLIER) cc_final: 0.8594 (pt) REVERT: L 77 SER cc_start: 0.8973 (m) cc_final: 0.8563 (t) REVERT: L 79 ARG cc_start: 0.8626 (tpp80) cc_final: 0.8144 (tpm170) REVERT: L 106 ASN cc_start: 0.8888 (m-40) cc_final: 0.8659 (m110) REVERT: L 125 VAL cc_start: 0.9730 (OUTLIER) cc_final: 0.9455 (p) REVERT: M 43 LYS cc_start: 0.8805 (mmtt) cc_final: 0.8475 (mttt) REVERT: M 76 ASN cc_start: 0.7440 (m110) cc_final: 0.7074 (t0) REVERT: N 20 ARG cc_start: 0.8362 (OUTLIER) cc_final: 0.7496 (ptp90) REVERT: N 31 ASP cc_start: 0.9404 (t70) cc_final: 0.9117 (p0) REVERT: N 49 GLN cc_start: 0.9012 (mt0) cc_final: 0.8431 (mt0) REVERT: N 52 VAL cc_start: 0.9076 (t) cc_final: 0.8735 (p) REVERT: N 64 LYS cc_start: 0.9260 (pttt) cc_final: 0.9044 (tptm) REVERT: N 140 LYS cc_start: 0.9322 (OUTLIER) cc_final: 0.8755 (ttpp) REVERT: O 33 LEU cc_start: 0.9344 (mt) cc_final: 0.9011 (mt) REVERT: O 43 THR cc_start: 0.8030 (p) cc_final: 0.7640 (t) REVERT: O 47 LYS cc_start: 0.9230 (OUTLIER) cc_final: 0.8753 (mmtm) REVERT: O 61 MET cc_start: 0.8942 (ttp) cc_final: 0.8185 (tpp) REVERT: O 82 LYS cc_start: 0.8671 (mmmt) cc_final: 0.8322 (mmmt) REVERT: O 116 GLU cc_start: 0.8331 (tm-30) cc_final: 0.8119 (tm-30) REVERT: O 118 VAL cc_start: 0.8658 (t) cc_final: 0.8301 (t) REVERT: O 124 ASP cc_start: 0.8914 (m-30) cc_final: 0.8657 (m-30) REVERT: P 25 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8459 (mt) REVERT: P 31 GLU cc_start: 0.9068 (mm-30) cc_final: 0.8740 (pm20) REVERT: P 32 ASP cc_start: 0.9244 (m-30) cc_final: 0.8951 (p0) REVERT: P 57 MET cc_start: 0.9426 (pmm) cc_final: 0.9181 (pmm) REVERT: P 60 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8455 (mm) REVERT: P 81 ARG cc_start: 0.8698 (mtm180) cc_final: 0.8272 (mtp180) REVERT: P 83 MET cc_start: 0.8956 (mmm) cc_final: 0.8685 (tpp) REVERT: P 85 ILE cc_start: 0.8018 (OUTLIER) cc_final: 0.7660 (pt) REVERT: P 88 GLU cc_start: 0.9169 (mt-10) cc_final: 0.8720 (mp0) REVERT: P 89 MET cc_start: 0.9029 (mmt) cc_final: 0.8721 (mmt) REVERT: P 101 VAL cc_start: 0.9065 (OUTLIER) cc_final: 0.8846 (p) REVERT: P 115 TYR cc_start: 0.9204 (m-80) cc_final: 0.8935 (m-80) REVERT: P 127 ARG cc_start: 0.9128 (mmp-170) cc_final: 0.8824 (tpt90) REVERT: Q 45 ARG cc_start: 0.9184 (mtm180) cc_final: 0.8770 (mtm180) REVERT: Q 92 TYR cc_start: 0.9259 (t80) cc_final: 0.8947 (t80) REVERT: Q 98 ASP cc_start: 0.8680 (t70) cc_final: 0.8034 (t70) REVERT: Q 125 GLU cc_start: 0.9102 (tt0) cc_final: 0.8891 (tt0) REVERT: Q 135 ARG cc_start: 0.9152 (mmt90) cc_final: 0.8650 (mmm-85) REVERT: R 47 ARG cc_start: 0.9481 (OUTLIER) cc_final: 0.9244 (tmm-80) REVERT: R 73 LEU cc_start: 0.9406 (mt) cc_final: 0.9138 (tt) REVERT: R 80 ARG cc_start: 0.9339 (tpm170) cc_final: 0.9057 (mmm-85) REVERT: R 120 SER cc_start: 0.7370 (t) cc_final: 0.7169 (t) REVERT: S 21 ASN cc_start: 0.8359 (t0) cc_final: 0.8137 (t0) REVERT: S 25 ASN cc_start: 0.6514 (t0) cc_final: 0.5889 (m-40) REVERT: S 30 TYR cc_start: 0.9506 (m-80) cc_final: 0.9231 (m-10) REVERT: S 53 ASP cc_start: 0.8189 (t70) cc_final: 0.7865 (t0) REVERT: S 60 GLU cc_start: 0.9109 (OUTLIER) cc_final: 0.8897 (pp20) REVERT: S 65 GLU cc_start: 0.8803 (mm-30) cc_final: 0.8572 (mp0) REVERT: S 80 LYS cc_start: 0.8933 (tttt) cc_final: 0.8685 (mmtm) REVERT: S 92 VAL cc_start: 0.9185 (OUTLIER) cc_final: 0.8823 (m) REVERT: S 93 ASN cc_start: 0.9365 (m-40) cc_final: 0.8754 (t0) REVERT: S 98 TYR cc_start: 0.8150 (m-80) cc_final: 0.7499 (m-80) REVERT: S 111 ASP cc_start: 0.9116 (t70) cc_final: 0.8873 (m-30) REVERT: S 138 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8812 (p) REVERT: S 139 LYS cc_start: 0.8332 (tttt) cc_final: 0.7895 (mmpt) REVERT: T 53 TRP cc_start: 0.8755 (m100) cc_final: 0.8074 (m100) REVERT: T 78 LYS cc_start: 0.9643 (ttmp) cc_final: 0.9240 (ttpp) REVERT: T 80 TYR cc_start: 0.9014 (m-80) cc_final: 0.8577 (m-80) REVERT: T 91 HIS cc_start: 0.8855 (OUTLIER) cc_final: 0.7384 (p-80) REVERT: T 95 ASP cc_start: 0.8880 (m-30) cc_final: 0.8183 (m-30) REVERT: T 105 LEU cc_start: 0.9642 (mp) cc_final: 0.9399 (mp) REVERT: T 106 GLN cc_start: 0.9000 (mm-40) cc_final: 0.8388 (mm-40) REVERT: T 109 GLU cc_start: 0.9340 (tp30) cc_final: 0.8439 (mt-10) REVERT: T 115 GLU cc_start: 0.8812 (pt0) cc_final: 0.8196 (pt0) REVERT: T 116 ILE cc_start: 0.8921 (pt) cc_final: 0.8556 (mt) REVERT: U 52 LYS cc_start: 0.8151 (OUTLIER) cc_final: 0.7950 (ptpt) REVERT: U 64 LYS cc_start: 0.9242 (mttt) cc_final: 0.8909 (mttt) REVERT: U 80 ASP cc_start: 0.8208 (t0) cc_final: 0.7793 (t0) REVERT: U 113 ASP cc_start: 0.9248 (t70) cc_final: 0.8943 (t0) REVERT: V 5 LYS cc_start: 0.8515 (tttt) cc_final: 0.8042 (mmtm) REVERT: V 7 GLN cc_start: 0.8148 (tm-30) cc_final: 0.7663 (tm-30) REVERT: V 25 LYS cc_start: 0.8818 (mtpm) cc_final: 0.8523 (mmmt) REVERT: V 67 ASP cc_start: 0.9574 (t0) cc_final: 0.9336 (t0) REVERT: W 37 PHE cc_start: 0.9516 (t80) cc_final: 0.8981 (t80) REVERT: W 41 MET cc_start: 0.9411 (mtp) cc_final: 0.9017 (mtm) REVERT: W 51 GLU cc_start: 0.9168 (OUTLIER) cc_final: 0.8385 (pm20) REVERT: W 64 GLN cc_start: 0.8278 (mp10) cc_final: 0.6588 (mp10) REVERT: W 80 ASN cc_start: 0.9272 (m-40) cc_final: 0.8834 (m-40) REVERT: W 81 VAL cc_start: 0.9539 (t) cc_final: 0.9209 (p) REVERT: W 104 LEU cc_start: 0.9594 (mt) cc_final: 0.9300 (mp) REVERT: W 111 MET cc_start: 0.9298 (pmm) cc_final: 0.8819 (pmm) REVERT: W 114 GLU cc_start: 0.8997 (pm20) cc_final: 0.8685 (pm20) REVERT: X 22 ASN cc_start: 0.9201 (m-40) cc_final: 0.8497 (t0) REVERT: X 26 GLU cc_start: 0.9003 (OUTLIER) cc_final: 0.8651 (mp0) REVERT: X 38 PHE cc_start: 0.9103 (m-80) cc_final: 0.8838 (m-10) REVERT: X 78 LYS cc_start: 0.9355 (OUTLIER) cc_final: 0.9036 (ptmt) REVERT: X 79 ASN cc_start: 0.9011 (m-40) cc_final: 0.8275 (m110) REVERT: X 94 ASN cc_start: 0.9191 (m-40) cc_final: 0.8859 (m-40) REVERT: X 107 PHE cc_start: 0.8259 (OUTLIER) cc_final: 0.8011 (m-80) REVERT: X 110 LYS cc_start: 0.9198 (mttt) cc_final: 0.8641 (mmmm) REVERT: Y 24 VAL cc_start: 0.9160 (t) cc_final: 0.8896 (t) REVERT: Y 26 ASP cc_start: 0.8412 (m-30) cc_final: 0.7822 (m-30) REVERT: Y 58 PHE cc_start: 0.9208 (p90) cc_final: 0.8747 (p90) REVERT: Y 63 GLN cc_start: 0.9186 (tt0) cc_final: 0.8890 (tt0) REVERT: Y 89 TYR cc_start: 0.8285 (p90) cc_final: 0.7546 (p90) REVERT: Y 94 TYR cc_start: 0.8684 (m-10) cc_final: 0.8362 (m-80) REVERT: Y 132 ARG cc_start: 0.8700 (mtt180) cc_final: 0.8359 (tpp-160) REVERT: Z 40 VAL cc_start: 0.5295 (t) cc_final: 0.4841 (m) REVERT: Z 75 LEU cc_start: 0.8530 (tp) cc_final: 0.8038 (tp) REVERT: a 4 LYS cc_start: 0.9317 (mttp) cc_final: 0.9079 (mttt) REVERT: a 8 ASN cc_start: 0.9282 (p0) cc_final: 0.9070 (p0) REVERT: a 13 LYS cc_start: 0.8842 (mtpp) cc_final: 0.8528 (mtpp) REVERT: a 42 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7946 (ptm160) REVERT: a 59 TYR cc_start: 0.9095 (m-80) cc_final: 0.8460 (m-10) REVERT: a 68 TYR cc_start: 0.8614 (m-80) cc_final: 0.8184 (m-80) REVERT: a 74 CYS cc_start: 0.8233 (OUTLIER) cc_final: 0.7336 (p) REVERT: a 77 CYS cc_start: 0.8599 (m) cc_final: 0.8015 (m) REVERT: a 91 ASP cc_start: 0.9350 (m-30) cc_final: 0.8956 (m-30) REVERT: b 51 GLN cc_start: 0.9445 (mt0) cc_final: 0.9223 (tt0) REVERT: b 55 THR cc_start: 0.9001 (p) cc_final: 0.8634 (t) REVERT: c 11 LYS cc_start: 0.8592 (ttmt) cc_final: 0.8099 (ttpp) REVERT: c 12 VAL cc_start: 0.9178 (m) cc_final: 0.8905 (p) REVERT: c 14 LYS cc_start: 0.9280 (mptm) cc_final: 0.9021 (mmtp) REVERT: c 22 ARG cc_start: 0.7971 (mmm-85) cc_final: 0.7634 (mmm-85) REVERT: c 31 GLU cc_start: 0.8829 (pt0) cc_final: 0.8140 (pm20) REVERT: c 35 ASP cc_start: 0.9141 (m-30) cc_final: 0.8564 (t0) REVERT: c 66 LEU cc_start: 0.8249 (mt) cc_final: 0.8013 (mm) REVERT: f 120 GLU cc_start: 0.9398 (pm20) cc_final: 0.8878 (mp0) REVERT: g 50 GLU cc_start: 0.6363 (OUTLIER) cc_final: 0.5650 (tm-30) REVERT: g 77 ASP cc_start: 0.8612 (m-30) cc_final: 0.8152 (p0) REVERT: g 112 LEU cc_start: 0.9300 (mp) cc_final: 0.8846 (mp) REVERT: g 116 ILE cc_start: 0.8294 (OUTLIER) cc_final: 0.8063 (mm) REVERT: g 205 TYR cc_start: 0.8637 (m-80) cc_final: 0.8160 (m-80) REVERT: g 206 ILE cc_start: 0.9558 (OUTLIER) cc_final: 0.8982 (tp) REVERT: g 234 HIS cc_start: 0.8860 (t-90) cc_final: 0.8510 (t-90) REVERT: g 246 GLU cc_start: 0.9005 (tm-30) cc_final: 0.8555 (tm-30) REVERT: g 295 HIS cc_start: 0.8493 (p-80) cc_final: 0.7758 (p-80) REVERT: d 54 LYS cc_start: 0.9314 (mmtt) cc_final: 0.9020 (mmmm) REVERT: e 23 LYS cc_start: 0.8481 (mmtt) cc_final: 0.8143 (mmtm) REVERT: e 25 GLU cc_start: 0.8697 (tt0) cc_final: 0.8473 (tm-30) REVERT: e 31 LYS cc_start: 0.8523 (OUTLIER) cc_final: 0.8269 (mmmm) REVERT: e 35 TYR cc_start: 0.8901 (t80) cc_final: 0.8690 (t80) REVERT: h 1 MET cc_start: 0.8321 (ttt) cc_final: 0.7786 (ttp) REVERT: h 6 ARG cc_start: 0.7599 (mtp180) cc_final: 0.7264 (tpt170) REVERT: h 8 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.8037 (tttt) REVERT: i 24 ARG cc_start: 0.8142 (ppt-90) cc_final: 0.7853 (ptt-90) REVERT: i 28 TYR cc_start: 0.8317 (m-80) cc_final: 0.8006 (m-80) REVERT: i 30 GLU cc_start: 0.7604 (mm-30) cc_final: 0.7291 (mm-30) REVERT: i 34 GLU cc_start: 0.8938 (pt0) cc_final: 0.8483 (pp20) REVERT: i 39 THR cc_start: 0.8953 (m) cc_final: 0.8708 (p) REVERT: i 64 LYS cc_start: 0.9346 (tttt) cc_final: 0.8778 (ptpt) REVERT: i 68 LYS cc_start: 0.8602 (tttt) cc_final: 0.7985 (mttp) REVERT: i 75 ASP cc_start: 0.9374 (t70) cc_final: 0.8999 (t70) REVERT: i 85 GLN cc_start: 0.8282 (tt0) cc_final: 0.8042 (tt0) REVERT: i 87 ASP cc_start: 0.9183 (m-30) cc_final: 0.8547 (t70) REVERT: i 93 HIS cc_start: 0.8198 (t70) cc_final: 0.7330 (t70) REVERT: i 96 ASN cc_start: 0.8461 (m110) cc_final: 0.8170 (m110) REVERT: i 103 LEU cc_start: 0.9198 (tp) cc_final: 0.8946 (pp) REVERT: j 30 MET cc_start: 0.3814 (mtt) cc_final: 0.2208 (mtm) REVERT: j 45 MET cc_start: 0.4656 (pmt) cc_final: 0.3022 (mmm) REVERT: j 47 LEU cc_start: 0.4009 (pp) cc_final: 0.3684 (pp) REVERT: j 62 LEU cc_start: 0.7092 (mm) cc_final: 0.6890 (mm) REVERT: j 230 LEU cc_start: 0.4612 (pt) cc_final: 0.4407 (tp) REVERT: m 65 ASN cc_start: 0.7804 (OUTLIER) cc_final: 0.7519 (m-40) REVERT: m 102 ASN cc_start: 0.3710 (OUTLIER) cc_final: 0.3079 (m-40) outliers start: 424 outliers final: 200 residues processed: 1408 average time/residue: 0.8631 time to fit residues: 2054.2574 Evaluate side-chains 1213 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 947 time to evaluate : 4.778 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 15 GLN Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 84 ARG Chi-restraints excluded: chain A residue 98 ILE Chi-restraints excluded: chain A residue 131 GLN Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 25 THR Chi-restraints excluded: chain B residue 67 GLU Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 103 MET Chi-restraints excluded: chain B residue 119 THR Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 171 ILE Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 84 GLU Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 16 VAL Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 109 LEU Chi-restraints excluded: chain D residue 134 CYS Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 146 ARG Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain D residue 214 GLU Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 88 ASP Chi-restraints excluded: chain E residue 117 GLU Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 206 ASP Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 108 LYS Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 126 LEU Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 178 THR Chi-restraints excluded: chain F residue 186 PHE Chi-restraints excluded: chain F residue 187 ARG Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 81 HIS Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 216 LEU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain I residue 10 LYS Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 101 ILE Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 166 LEU Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 192 PHE Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 41 GLU Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 133 HIS Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain K residue 6 GLU Chi-restraints excluded: chain K residue 9 LYS Chi-restraints excluded: chain K residue 28 ASN Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 54 PHE Chi-restraints excluded: chain K residue 57 THR Chi-restraints excluded: chain K residue 60 SER Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 75 TYR Chi-restraints excluded: chain L residue 8 GLN Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 46 LYS Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 86 ILE Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 129 GLU Chi-restraints excluded: chain N residue 7 LYS Chi-restraints excluded: chain N residue 11 MET Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 56 ASP Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 52 ARG Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 25 LEU Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 56 LEU Chi-restraints excluded: chain P residue 60 LEU Chi-restraints excluded: chain P residue 76 VAL Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 85 ILE Chi-restraints excluded: chain P residue 101 VAL Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 37 THR Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 110 THR Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 136 SER Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 47 ARG Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain S residue 47 CYS Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 60 GLU Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 67 GLU Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 88 ARG Chi-restraints excluded: chain S residue 92 VAL Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 141 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 40 SER Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 41 ILE Chi-restraints excluded: chain U residue 46 GLU Chi-restraints excluded: chain U residue 47 THR Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 83 GLU Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 50 TYR Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain W residue 2 THR Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 51 GLU Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 24 TRP Chi-restraints excluded: chain X residue 26 GLU Chi-restraints excluded: chain X residue 27 THR Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 78 LYS Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 93 ARG Chi-restraints excluded: chain Z residue 62 VAL Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 78 VAL Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 54 SER Chi-restraints excluded: chain a residue 74 CYS Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 86 VAL Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 21 LEU Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 32 PHE Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 43 ASN Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 54 LEU Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 67 HIS Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain d residue 6 VAL Chi-restraints excluded: chain d residue 21 CYS Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain e residue 31 LYS Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 46 ILE Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 256 THR Chi-restraints excluded: chain m residue 65 ASN Chi-restraints excluded: chain m residue 68 ILE Chi-restraints excluded: chain m residue 102 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 372 optimal weight: 6.9990 chunk 207 optimal weight: 7.9990 chunk 557 optimal weight: 3.9990 chunk 456 optimal weight: 10.0000 chunk 184 optimal weight: 7.9990 chunk 671 optimal weight: 30.0000 chunk 725 optimal weight: 30.0000 chunk 597 optimal weight: 30.0000 chunk 665 optimal weight: 9.9990 chunk 228 optimal weight: 5.9990 chunk 538 optimal weight: 7.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 178 ASN ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 64 HIS ** C 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 99 GLN C 233 ASN ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 174 HIS ** E 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 197 HIS E 223 ASN G 65 GLN G 201 GLN H 11 GLN H 22 GLN ** H 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 147 ASN H 150 GLN I 32 GLN I 111 GLN J 74 ASN ** J 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 82 ASN ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 114 HIS ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 21 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 100 GLN ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 8 GLN S 137 HIS ** U 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 89 ASN ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 38 HIS ** b 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 53 GLN g 70 GLN g 119 ASN g 321 GLN d 20 GLN d 27 HIS j 26 GLN j 140 HIS m 43 GLN ** m 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 moved from start: 0.3682 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 89066 Z= 0.328 Angle : 0.801 13.394 129357 Z= 0.408 Chirality : 0.044 0.420 16167 Planarity : 0.006 0.150 9565 Dihedral : 26.095 179.466 35475 Min Nonbonded Distance : 1.769 Molprobity Statistics. All-atom Clashscore : 23.28 Ramachandran Plot: Outliers : 2.06 % Allowed : 11.45 % Favored : 86.49 % Rotamer: Outliers : 8.81 % Allowed : 24.79 % Favored : 66.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 0.92 % 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: -1.90 (0.11), residues: 5581 helix: 1.16 (0.13), residues: 1714 sheet: -1.59 (0.16), residues: 927 loop : -2.79 (0.10), residues: 2940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP C 235 HIS 0.013 0.002 HIS Q 93 PHE 0.052 0.002 PHE C 220 TYR 0.035 0.002 TYR S 42 ARG 0.010 0.001 ARG C 145 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1419 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 397 poor density : 1022 time to evaluate : 4.920 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 GLN cc_start: 0.9108 (mt0) cc_final: 0.8749 (mt0) REVERT: A 117 GLU cc_start: 0.9005 (tm-30) cc_final: 0.8572 (tm-30) REVERT: A 168 HIS cc_start: 0.9081 (m-70) cc_final: 0.8593 (p-80) REVERT: A 174 TRP cc_start: 0.8716 (m100) cc_final: 0.7951 (m100) REVERT: B 67 GLU cc_start: 0.9174 (OUTLIER) cc_final: 0.8189 (tp30) REVERT: B 103 MET cc_start: 0.9328 (tmt) cc_final: 0.8638 (tmm) REVERT: B 113 MET cc_start: 0.9182 (mmt) cc_final: 0.8810 (tpp) REVERT: B 118 GLN cc_start: 0.8645 (pm20) cc_final: 0.8028 (pm20) REVERT: B 119 THR cc_start: 0.9357 (m) cc_final: 0.9033 (p) REVERT: B 120 LEU cc_start: 0.9578 (OUTLIER) cc_final: 0.9336 (tp) REVERT: B 142 PHE cc_start: 0.8664 (m-80) cc_final: 0.7872 (m-80) REVERT: B 191 GLU cc_start: 0.9054 (pt0) cc_final: 0.8515 (pp20) REVERT: B 198 GLU cc_start: 0.9130 (OUTLIER) cc_final: 0.8630 (tp30) REVERT: B 231 LEU cc_start: 0.9347 (mm) cc_final: 0.9119 (pp) REVERT: C 84 GLU cc_start: 0.9072 (OUTLIER) cc_final: 0.8735 (tp30) REVERT: C 86 MET cc_start: 0.7947 (OUTLIER) cc_final: 0.7368 (mmp) REVERT: C 87 ASN cc_start: 0.9043 (t0) cc_final: 0.8753 (t0) REVERT: C 93 LYS cc_start: 0.9073 (OUTLIER) cc_final: 0.8655 (ptmt) REVERT: C 94 GLN cc_start: 0.8325 (tt0) cc_final: 0.7329 (tt0) REVERT: C 99 GLN cc_start: 0.8581 (mm110) cc_final: 0.7863 (mm-40) REVERT: C 173 ARG cc_start: 0.8898 (tpp80) cc_final: 0.8576 (tpp80) REVERT: C 189 VAL cc_start: 0.9640 (t) cc_final: 0.9211 (t) REVERT: C 193 MET cc_start: 0.9401 (mmm) cc_final: 0.8906 (mmm) REVERT: C 214 ASN cc_start: 0.9266 (m-40) cc_final: 0.8980 (m-40) REVERT: C 227 TYR cc_start: 0.8551 (OUTLIER) cc_final: 0.7064 (t80) REVERT: D 107 PHE cc_start: 0.8398 (m-80) cc_final: 0.8135 (m-10) REVERT: D 113 LEU cc_start: 0.8523 (OUTLIER) cc_final: 0.8059 (mt) REVERT: D 143 ARG cc_start: 0.8073 (mtm110) cc_final: 0.7282 (ttt-90) REVERT: D 154 ASP cc_start: 0.9076 (m-30) cc_final: 0.8727 (m-30) REVERT: D 173 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.8033 (mmm-85) REVERT: D 174 HIS cc_start: 0.8850 (OUTLIER) cc_final: 0.8449 (p90) REVERT: D 187 LYS cc_start: 0.8853 (mptt) cc_final: 0.8593 (mmtm) REVERT: D 212 LYS cc_start: 0.7517 (OUTLIER) cc_final: 0.6829 (tptt) REVERT: D 214 GLU cc_start: 0.6729 (OUTLIER) cc_final: 0.6466 (pm20) REVERT: D 221 SER cc_start: 0.8103 (m) cc_final: 0.7847 (p) REVERT: E 19 MET cc_start: 0.9040 (mpp) cc_final: 0.8280 (mtm) REVERT: E 26 CYS cc_start: 0.9151 (p) cc_final: 0.8590 (t) REVERT: E 27 TYR cc_start: 0.9338 (m-80) cc_final: 0.9060 (m-10) REVERT: E 57 ASN cc_start: 0.9498 (m-40) cc_final: 0.9209 (m-40) REVERT: E 71 LYS cc_start: 0.9104 (mttt) cc_final: 0.8674 (mptt) REVERT: E 86 PHE cc_start: 0.9113 (t80) cc_final: 0.8632 (t80) REVERT: E 87 MET cc_start: 0.9184 (mmp) cc_final: 0.8637 (mmm) REVERT: E 104 ASP cc_start: 0.9221 (t0) cc_final: 0.8966 (t0) REVERT: E 175 PHE cc_start: 0.8873 (t80) cc_final: 0.8462 (t80) REVERT: E 207 LEU cc_start: 0.9450 (mt) cc_final: 0.9205 (mm) REVERT: E 240 LYS cc_start: 0.9108 (mttt) cc_final: 0.8522 (ptmt) REVERT: F 36 GLN cc_start: 0.8139 (mt0) cc_final: 0.7676 (mm110) REVERT: F 37 GLN cc_start: 0.7591 (pt0) cc_final: 0.7124 (pt0) REVERT: F 50 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.7649 (t80) REVERT: F 62 ASP cc_start: 0.8206 (m-30) cc_final: 0.7858 (m-30) REVERT: F 108 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8588 (mtmm) REVERT: F 183 GLU cc_start: 0.9422 (tt0) cc_final: 0.8978 (pt0) REVERT: F 186 PHE cc_start: 0.9013 (OUTLIER) cc_final: 0.8194 (t80) REVERT: G 27 PHE cc_start: 0.9550 (m-80) cc_final: 0.8917 (m-80) REVERT: G 28 TYR cc_start: 0.8930 (m-80) cc_final: 0.8328 (m-80) REVERT: G 89 ASN cc_start: 0.9287 (m110) cc_final: 0.9007 (m-40) REVERT: G 101 ILE cc_start: 0.8851 (mt) cc_final: 0.8616 (tp) REVERT: H 43 PHE cc_start: 0.8776 (m-80) cc_final: 0.8306 (m-10) REVERT: H 67 LEU cc_start: 0.8256 (mt) cc_final: 0.7694 (mt) REVERT: H 75 ILE cc_start: 0.8826 (OUTLIER) cc_final: 0.8528 (tp) REVERT: H 77 LEU cc_start: 0.9706 (OUTLIER) cc_final: 0.9303 (pp) REVERT: H 95 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8161 (tm-30) REVERT: H 116 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.8018 (mpt-90) REVERT: H 138 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.9122 (mtmm) REVERT: H 169 PHE cc_start: 0.8705 (m-10) cc_final: 0.8473 (m-80) REVERT: H 183 PHE cc_start: 0.8860 (m-80) cc_final: 0.8283 (m-80) REVERT: I 21 PHE cc_start: 0.8870 (t80) cc_final: 0.8665 (t80) REVERT: I 53 GLN cc_start: 0.9073 (OUTLIER) cc_final: 0.8671 (pp30) REVERT: I 138 LYS cc_start: 0.8324 (OUTLIER) cc_final: 0.7911 (mmmt) REVERT: I 173 ARG cc_start: 0.9095 (OUTLIER) cc_final: 0.8602 (mtt180) REVERT: I 192 PHE cc_start: 0.8989 (OUTLIER) cc_final: 0.8647 (t80) REVERT: I 193 TYR cc_start: 0.9244 (m-80) cc_final: 0.9043 (m-80) REVERT: J 19 TYR cc_start: 0.9158 (m-80) cc_final: 0.8505 (m-80) REVERT: J 25 ASP cc_start: 0.9227 (m-30) cc_final: 0.8878 (t0) REVERT: J 41 GLU cc_start: 0.9285 (OUTLIER) cc_final: 0.8620 (mm-30) REVERT: J 48 GLN cc_start: 0.9321 (tm-30) cc_final: 0.8980 (tm-30) REVERT: J 52 ILE cc_start: 0.9293 (mt) cc_final: 0.9023 (mm) REVERT: J 100 LYS cc_start: 0.9518 (mttt) cc_final: 0.9077 (mmmt) REVERT: J 147 MET cc_start: 0.9258 (mtt) cc_final: 0.9041 (mmt) REVERT: J 149 ARG cc_start: 0.7091 (OUTLIER) cc_final: 0.5748 (ptt180) REVERT: J 157 ASP cc_start: 0.9164 (t70) cc_final: 0.8908 (t70) REVERT: K 6 GLU cc_start: 0.9099 (OUTLIER) cc_final: 0.8672 (pm20) REVERT: K 7 ASP cc_start: 0.9370 (m-30) cc_final: 0.8870 (m-30) REVERT: K 9 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.9266 (tptt) REVERT: K 10 LYS cc_start: 0.9466 (ttmt) cc_final: 0.9260 (ptmt) REVERT: K 13 GLN cc_start: 0.9558 (tt0) cc_final: 0.9274 (tm-30) REVERT: K 21 LEU cc_start: 0.8729 (OUTLIER) cc_final: 0.8517 (mm) REVERT: K 33 GLU cc_start: 0.9196 (mt-10) cc_final: 0.8734 (pm20) REVERT: K 49 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8765 (mt) REVERT: K 62 GLN cc_start: 0.9365 (OUTLIER) cc_final: 0.9005 (pm20) REVERT: K 85 HIS cc_start: 0.7412 (m-70) cc_final: 0.6840 (p-80) REVERT: L 8 GLN cc_start: 0.9526 (OUTLIER) cc_final: 0.8511 (tp-100) REVERT: L 14 GLN cc_start: 0.8725 (mm-40) cc_final: 0.8478 (mm-40) REVERT: L 42 PHE cc_start: 0.9327 (m-80) cc_final: 0.9113 (m-80) REVERT: L 55 ASP cc_start: 0.8122 (t0) cc_final: 0.7698 (t0) REVERT: L 60 PHE cc_start: 0.9112 (m-80) cc_final: 0.8881 (m-80) REVERT: L 61 THR cc_start: 0.9262 (p) cc_final: 0.8843 (t) REVERT: L 77 SER cc_start: 0.9008 (m) cc_final: 0.8589 (t) REVERT: L 79 ARG cc_start: 0.8545 (tpp80) cc_final: 0.8038 (tpm170) REVERT: L 91 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8936 (mt) REVERT: L 101 GLU cc_start: 0.8286 (tp30) cc_final: 0.8006 (tp30) REVERT: L 106 ASN cc_start: 0.8808 (m-40) cc_final: 0.8551 (m110) REVERT: L 137 PHE cc_start: 0.9386 (m-80) cc_final: 0.9134 (m-10) REVERT: M 43 LYS cc_start: 0.8816 (OUTLIER) cc_final: 0.8448 (mttt) REVERT: M 76 ASN cc_start: 0.7320 (m110) cc_final: 0.6973 (t0) REVERT: N 20 ARG cc_start: 0.8184 (OUTLIER) cc_final: 0.7936 (ptt-90) REVERT: N 25 TRP cc_start: 0.8817 (p90) cc_final: 0.8252 (p90) REVERT: N 49 GLN cc_start: 0.9001 (mt0) cc_final: 0.8438 (mt0) REVERT: N 64 LYS cc_start: 0.9300 (pttt) cc_final: 0.9082 (tptm) REVERT: N 119 GLU cc_start: 0.9432 (mt-10) cc_final: 0.8824 (mp0) REVERT: N 140 LYS cc_start: 0.9179 (OUTLIER) cc_final: 0.8837 (ttpp) REVERT: O 47 LYS cc_start: 0.9324 (OUTLIER) cc_final: 0.8774 (mmtm) REVERT: O 61 MET cc_start: 0.8955 (ttp) cc_final: 0.7717 (mmt) REVERT: O 82 LYS cc_start: 0.8788 (mmmt) cc_final: 0.8535 (mmmt) REVERT: O 118 VAL cc_start: 0.8754 (t) cc_final: 0.8458 (t) REVERT: P 60 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8688 (mm) REVERT: P 81 ARG cc_start: 0.8587 (mtm180) cc_final: 0.8363 (mtp180) REVERT: P 85 ILE cc_start: 0.8030 (OUTLIER) cc_final: 0.7705 (pt) REVERT: P 88 GLU cc_start: 0.9300 (mt-10) cc_final: 0.8797 (mp0) REVERT: P 89 MET cc_start: 0.9095 (mmt) cc_final: 0.8810 (mmt) REVERT: P 127 ARG cc_start: 0.9090 (mmp-170) cc_final: 0.8812 (tpt90) REVERT: Q 13 LYS cc_start: 0.9154 (OUTLIER) cc_final: 0.8940 (ttmm) REVERT: Q 92 TYR cc_start: 0.9161 (t80) cc_final: 0.8719 (t80) REVERT: Q 103 ASN cc_start: 0.9433 (m110) cc_final: 0.8939 (p0) REVERT: Q 125 GLU cc_start: 0.9231 (tt0) cc_final: 0.9014 (tt0) REVERT: Q 135 ARG cc_start: 0.9168 (mmt90) cc_final: 0.8677 (mmm-85) REVERT: R 62 GLN cc_start: 0.9141 (mt0) cc_final: 0.8631 (pt0) REVERT: R 80 ARG cc_start: 0.9374 (tpm170) cc_final: 0.9117 (mmm-85) REVERT: S 60 GLU cc_start: 0.9196 (OUTLIER) cc_final: 0.8466 (pp20) REVERT: S 80 LYS cc_start: 0.8998 (tttt) cc_final: 0.8702 (mmtm) REVERT: S 98 TYR cc_start: 0.8067 (m-80) cc_final: 0.7648 (m-80) REVERT: S 109 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9034 (mm) REVERT: S 139 LYS cc_start: 0.8373 (tttt) cc_final: 0.8025 (mtpt) REVERT: T 53 TRP cc_start: 0.8559 (m100) cc_final: 0.8345 (m100) REVERT: T 66 TYR cc_start: 0.9361 (t80) cc_final: 0.9153 (t80) REVERT: T 70 GLN cc_start: 0.8590 (mm-40) cc_final: 0.8044 (mm-40) REVERT: T 78 LYS cc_start: 0.9587 (ttmp) cc_final: 0.9122 (ttpp) REVERT: T 91 HIS cc_start: 0.8870 (OUTLIER) cc_final: 0.7255 (p-80) REVERT: T 95 ASP cc_start: 0.8967 (m-30) cc_final: 0.8325 (m-30) REVERT: T 106 GLN cc_start: 0.9044 (mm-40) cc_final: 0.8424 (mm-40) REVERT: T 109 GLU cc_start: 0.9397 (tp30) cc_final: 0.8482 (mt-10) REVERT: T 116 ILE cc_start: 0.9013 (pt) cc_final: 0.8708 (mt) REVERT: U 26 LEU cc_start: 0.8649 (mm) cc_final: 0.8438 (mm) REVERT: U 28 SER cc_start: 0.8479 (OUTLIER) cc_final: 0.7949 (m) REVERT: U 64 LYS cc_start: 0.9221 (mttt) cc_final: 0.8871 (mttt) REVERT: U 113 ASP cc_start: 0.9320 (t70) cc_final: 0.8442 (p0) REVERT: V 1 MET cc_start: 0.8844 (tpp) cc_final: 0.8441 (tpp) REVERT: V 5 LYS cc_start: 0.8369 (tttt) cc_final: 0.7878 (mmtm) REVERT: V 7 GLN cc_start: 0.8187 (tm-30) cc_final: 0.7863 (tm-30) REVERT: V 25 LYS cc_start: 0.8857 (mtpm) cc_final: 0.8542 (mmmt) REVERT: V 58 TYR cc_start: 0.8140 (m-10) cc_final: 0.7940 (m-10) REVERT: V 85 TYR cc_start: 0.9312 (t80) cc_final: 0.9026 (t80) REVERT: W 37 PHE cc_start: 0.9582 (t80) cc_final: 0.8906 (t80) REVERT: W 41 MET cc_start: 0.9445 (mtp) cc_final: 0.9242 (mtp) REVERT: W 64 GLN cc_start: 0.8451 (mp10) cc_final: 0.6839 (mp10) REVERT: W 72 CYS cc_start: 0.9172 (p) cc_final: 0.8688 (p) REVERT: W 80 ASN cc_start: 0.9318 (m-40) cc_final: 0.8901 (m110) REVERT: W 104 LEU cc_start: 0.9484 (mt) cc_final: 0.8955 (mp) REVERT: W 111 MET cc_start: 0.9098 (pmm) cc_final: 0.8336 (pmm) REVERT: W 114 GLU cc_start: 0.9068 (OUTLIER) cc_final: 0.8597 (pm20) REVERT: X 22 ASN cc_start: 0.9267 (m-40) cc_final: 0.8563 (t0) REVERT: X 26 GLU cc_start: 0.9001 (mt-10) cc_final: 0.8652 (mp0) REVERT: X 38 PHE cc_start: 0.9059 (m-80) cc_final: 0.8809 (m-10) REVERT: X 52 ILE cc_start: 0.9403 (pt) cc_final: 0.9103 (mm) REVERT: X 60 GLU cc_start: 0.8722 (mt-10) cc_final: 0.7581 (mt-10) REVERT: X 69 ARG cc_start: 0.8895 (OUTLIER) cc_final: 0.7570 (tpt-90) REVERT: X 78 LYS cc_start: 0.9323 (OUTLIER) cc_final: 0.8853 (tptt) REVERT: X 79 ASN cc_start: 0.9133 (m-40) cc_final: 0.8493 (m110) REVERT: X 98 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8417 (mm-30) REVERT: X 110 LYS cc_start: 0.9246 (mttt) cc_final: 0.8728 (mmmm) REVERT: Y 24 VAL cc_start: 0.9070 (t) cc_final: 0.8782 (t) REVERT: Y 26 ASP cc_start: 0.8519 (m-30) cc_final: 0.7902 (m-30) REVERT: Y 39 GLU cc_start: 0.8959 (tt0) cc_final: 0.8509 (tt0) REVERT: Y 42 GLU cc_start: 0.9390 (tp30) cc_final: 0.8783 (mt-10) REVERT: Y 58 PHE cc_start: 0.9295 (p90) cc_final: 0.8732 (p90) REVERT: Y 63 GLN cc_start: 0.9106 (tt0) cc_final: 0.8752 (tt0) REVERT: Y 89 TYR cc_start: 0.8234 (p90) cc_final: 0.7566 (p90) REVERT: Z 47 PHE cc_start: 0.6045 (t80) cc_final: 0.5844 (t80) REVERT: Z 51 MET cc_start: 0.8255 (mmm) cc_final: 0.7964 (mmm) REVERT: Z 75 LEU cc_start: 0.8524 (tp) cc_final: 0.8010 (tp) REVERT: Z 97 LYS cc_start: 0.7927 (mtpt) cc_final: 0.7180 (tttt) REVERT: a 4 LYS cc_start: 0.9251 (mttp) cc_final: 0.8999 (mttt) REVERT: a 13 LYS cc_start: 0.8909 (mtpp) cc_final: 0.8536 (mtpp) REVERT: a 42 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.8127 (ptm160) REVERT: a 59 TYR cc_start: 0.9184 (m-80) cc_final: 0.8531 (m-10) REVERT: a 61 GLU cc_start: 0.8785 (OUTLIER) cc_final: 0.8577 (pp20) REVERT: a 68 TYR cc_start: 0.8583 (m-80) cc_final: 0.8095 (m-80) REVERT: a 74 CYS cc_start: 0.7166 (OUTLIER) cc_final: 0.6539 (p) REVERT: a 77 CYS cc_start: 0.8204 (m) cc_final: 0.7742 (m) REVERT: a 91 ASP cc_start: 0.9345 (m-30) cc_final: 0.8903 (m-30) REVERT: b 51 GLN cc_start: 0.9470 (mt0) cc_final: 0.9246 (tt0) REVERT: b 55 THR cc_start: 0.8891 (p) cc_final: 0.8546 (t) REVERT: c 14 LYS cc_start: 0.9271 (mptm) cc_final: 0.8985 (mmtp) REVERT: c 22 ARG cc_start: 0.7859 (mmm-85) cc_final: 0.7459 (mmm-85) REVERT: c 30 VAL cc_start: 0.9115 (m) cc_final: 0.8762 (p) REVERT: c 31 GLU cc_start: 0.8818 (pt0) cc_final: 0.8079 (pm20) REVERT: c 35 ASP cc_start: 0.8998 (m-30) cc_final: 0.8445 (t0) REVERT: c 37 THR cc_start: 0.8556 (m) cc_final: 0.8318 (m) REVERT: g 7 MET cc_start: 0.8960 (mmm) cc_final: 0.8413 (ttm) REVERT: g 77 ASP cc_start: 0.8613 (m-30) cc_final: 0.8157 (p0) REVERT: g 116 ILE cc_start: 0.8257 (OUTLIER) cc_final: 0.8014 (mm) REVERT: g 205 TYR cc_start: 0.8805 (m-80) cc_final: 0.8303 (m-80) REVERT: g 234 HIS cc_start: 0.8823 (t-90) cc_final: 0.8524 (t-90) REVERT: g 246 GLU cc_start: 0.8831 (tm-30) cc_final: 0.8252 (tm-30) REVERT: g 295 HIS cc_start: 0.8377 (p-80) cc_final: 0.7840 (p-80) REVERT: d 16 LYS cc_start: 0.9358 (mmtm) cc_final: 0.9154 (mmmt) REVERT: d 20 GLN cc_start: 0.8713 (OUTLIER) cc_final: 0.8490 (tp-100) REVERT: d 22 ARG cc_start: 0.8860 (OUTLIER) cc_final: 0.8559 (ttp-170) REVERT: d 54 LYS cc_start: 0.9430 (mmtt) cc_final: 0.8909 (mmmm) REVERT: e 23 LYS cc_start: 0.8208 (mmtt) cc_final: 0.7969 (mmtm) REVERT: e 25 GLU cc_start: 0.8656 (tt0) cc_final: 0.8387 (tm-30) REVERT: e 31 LYS cc_start: 0.8417 (OUTLIER) cc_final: 0.8170 (mmmm) REVERT: h 1 MET cc_start: 0.8278 (ttt) cc_final: 0.7737 (ttp) REVERT: h 6 ARG cc_start: 0.7503 (mtp180) cc_final: 0.7233 (tpt170) REVERT: h 8 LYS cc_start: 0.8552 (OUTLIER) cc_final: 0.8165 (tttt) REVERT: i 24 ARG cc_start: 0.8100 (ppt-90) cc_final: 0.7744 (ptt-90) REVERT: i 28 TYR cc_start: 0.8286 (m-80) cc_final: 0.8029 (m-80) REVERT: i 30 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7487 (mm-30) REVERT: i 34 GLU cc_start: 0.8732 (pt0) cc_final: 0.8417 (pp20) REVERT: i 60 HIS cc_start: 0.8353 (t-90) cc_final: 0.7559 (t-90) REVERT: i 64 LYS cc_start: 0.9355 (tttt) cc_final: 0.8782 (ptpt) REVERT: i 68 LYS cc_start: 0.8624 (tttt) cc_final: 0.8003 (mttp) REVERT: i 75 ASP cc_start: 0.9402 (t70) cc_final: 0.9177 (t70) REVERT: i 78 LEU cc_start: 0.8661 (OUTLIER) cc_final: 0.8399 (tp) REVERT: i 87 ASP cc_start: 0.9217 (m-30) cc_final: 0.8653 (t70) REVERT: i 93 HIS cc_start: 0.8429 (t70) cc_final: 0.7706 (t70) REVERT: i 101 ARG cc_start: 0.9184 (ptm160) cc_final: 0.8327 (tpm170) REVERT: j 30 MET cc_start: 0.4263 (mtt) cc_final: 0.2750 (mtt) REVERT: j 45 MET cc_start: 0.4965 (pmt) cc_final: 0.3105 (mmm) REVERT: j 47 LEU cc_start: 0.3886 (pp) cc_final: 0.3593 (pp) REVERT: j 102 TYR cc_start: 0.4092 (t80) cc_final: 0.2774 (t80) REVERT: j 111 ILE cc_start: 0.3540 (mt) cc_final: 0.2999 (mp) outliers start: 397 outliers final: 219 residues processed: 1288 average time/residue: 0.8140 time to fit residues: 1774.5732 Evaluate side-chains 1164 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 890 time to evaluate : 4.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 15 GLN Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 98 ILE Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 25 THR Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 67 GLU Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 120 LEU Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 84 GLU Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 118 LEU Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 41 VAL Chi-restraints excluded: chain D residue 84 ILE Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain D residue 214 GLU Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 88 ASP Chi-restraints excluded: chain E residue 117 GLU Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 217 THR Chi-restraints excluded: chain E residue 220 THR Chi-restraints excluded: chain F residue 29 THR Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 108 LYS Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 149 THR Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 164 VAL Chi-restraints excluded: chain F residue 186 PHE Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 216 LEU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 75 ILE Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 138 LYS Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 24 LYS Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 192 PHE Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 41 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 133 HIS Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 6 GLU Chi-restraints excluded: chain K residue 9 LYS Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 28 ASN Chi-restraints excluded: chain K residue 49 LEU Chi-restraints excluded: chain K residue 62 GLN Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 8 GLN Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 89 ASP Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 139 VAL Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 74 GLU Chi-restraints excluded: chain N residue 7 LYS Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 56 ASP Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 69 ASN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 52 ARG Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain P residue 56 LEU Chi-restraints excluded: chain P residue 60 LEU Chi-restraints excluded: chain P residue 76 VAL Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 85 ILE Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 100 GLN Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 123 ARG Chi-restraints excluded: chain Q residue 136 SER Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 18 GLU Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain S residue 47 CYS Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 60 GLU Chi-restraints excluded: chain S residue 67 GLU Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 131 LEU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 13 ASP Chi-restraints excluded: chain T residue 40 SER Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 28 SER Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 47 THR Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 72 ASN Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 83 GLU Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 50 TYR Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 83 TRP Chi-restraints excluded: chain W residue 2 THR Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 27 THR Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 78 LYS Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 93 ARG Chi-restraints excluded: chain Z residue 64 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 21 VAL Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 54 SER Chi-restraints excluded: chain a residue 61 GLU Chi-restraints excluded: chain a residue 74 CYS Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 8 LEU Chi-restraints excluded: chain b residue 19 HIS Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 65 THR Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 54 LEU Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 92 LEU Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 123 ILE Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain d residue 6 VAL Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 21 CYS Chi-restraints excluded: chain d residue 22 ARG Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain e residue 31 LYS Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain h residue 8 LYS Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 90 ASP Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain j residue 26 GLN Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 46 ILE Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 142 TYR Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 256 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 663 optimal weight: 20.0000 chunk 504 optimal weight: 8.9990 chunk 348 optimal weight: 1.9990 chunk 74 optimal weight: 10.0000 chunk 320 optimal weight: 0.9990 chunk 450 optimal weight: 0.0970 chunk 673 optimal weight: 30.0000 chunk 713 optimal weight: 7.9990 chunk 352 optimal weight: 9.9990 chunk 638 optimal weight: 2.9990 chunk 192 optimal weight: 3.9990 overall best weight: 2.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 146 GLN ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 64 HIS ** C 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 179 GLN ** E 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 110 GLN H 150 GLN ** I 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 32 GLN J 110 GLN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 62 GLN ** L 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 82 ASN ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 25 ASN S 55 HIS ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 ASN Z 38 HIS ** b 5 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 10 HIS d 20 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 moved from start: 0.3914 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 89066 Z= 0.187 Angle : 0.719 13.378 129357 Z= 0.362 Chirality : 0.041 0.444 16167 Planarity : 0.005 0.151 9565 Dihedral : 25.894 179.631 35429 Min Nonbonded Distance : 1.910 Molprobity Statistics. All-atom Clashscore : 19.25 Ramachandran Plot: Outliers : 1.88 % Allowed : 9.87 % Favored : 88.25 % Rotamer: Outliers : 6.88 % Allowed : 27.45 % Favored : 65.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 1.83 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.11), residues: 5581 helix: 1.30 (0.13), residues: 1705 sheet: -1.42 (0.16), residues: 929 loop : -2.63 (0.11), residues: 2947 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP C 235 HIS 0.025 0.001 HIS P 128 PHE 0.047 0.002 PHE C 220 TYR 0.029 0.002 TYR W 101 ARG 0.016 0.001 ARG D 94 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1335 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1025 time to evaluate : 4.961 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 39 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8652 (mmtm) REVERT: A 117 GLU cc_start: 0.9125 (tm-30) cc_final: 0.8380 (tm-30) REVERT: A 123 VAL cc_start: 0.9408 (t) cc_final: 0.9139 (p) REVERT: A 146 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8573 (mt) REVERT: A 168 HIS cc_start: 0.9058 (m-70) cc_final: 0.8539 (p-80) REVERT: A 174 TRP cc_start: 0.8666 (m100) cc_final: 0.7584 (m100) REVERT: A 184 LEU cc_start: 0.9149 (OUTLIER) cc_final: 0.8843 (tt) REVERT: B 67 GLU cc_start: 0.9164 (OUTLIER) cc_final: 0.8165 (tp30) REVERT: B 103 MET cc_start: 0.9359 (tmt) cc_final: 0.8604 (tmm) REVERT: B 113 MET cc_start: 0.9020 (mmt) cc_final: 0.8495 (tpp) REVERT: B 118 GLN cc_start: 0.8642 (pm20) cc_final: 0.7919 (pp30) REVERT: B 119 THR cc_start: 0.9366 (m) cc_final: 0.9067 (p) REVERT: B 142 PHE cc_start: 0.8454 (m-80) cc_final: 0.8027 (m-80) REVERT: B 183 GLN cc_start: 0.9443 (mm-40) cc_final: 0.9130 (mp10) REVERT: B 191 GLU cc_start: 0.8994 (pt0) cc_final: 0.8499 (pp20) REVERT: B 198 GLU cc_start: 0.9118 (OUTLIER) cc_final: 0.8630 (tp30) REVERT: B 231 LEU cc_start: 0.9310 (mm) cc_final: 0.9089 (pp) REVERT: C 48 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.8178 (mtp85) REVERT: C 84 GLU cc_start: 0.8997 (OUTLIER) cc_final: 0.8483 (tp30) REVERT: C 87 ASN cc_start: 0.8934 (t0) cc_final: 0.8632 (t0) REVERT: C 93 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8593 (ptmt) REVERT: C 173 ARG cc_start: 0.8817 (tpp80) cc_final: 0.8406 (tpp80) REVERT: C 189 VAL cc_start: 0.9601 (t) cc_final: 0.8973 (t) REVERT: C 193 MET cc_start: 0.9345 (mmm) cc_final: 0.8737 (mmm) REVERT: C 236 GLU cc_start: 0.8886 (tt0) cc_final: 0.8493 (pp20) REVERT: D 107 PHE cc_start: 0.8352 (m-80) cc_final: 0.8140 (m-10) REVERT: D 143 ARG cc_start: 0.7807 (mtm110) cc_final: 0.6949 (ttt-90) REVERT: D 150 MET cc_start: 0.8619 (mmm) cc_final: 0.8393 (mmm) REVERT: D 154 ASP cc_start: 0.8868 (m-30) cc_final: 0.8524 (m-30) REVERT: D 162 GLN cc_start: 0.9420 (mm-40) cc_final: 0.9045 (mt0) REVERT: D 169 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8494 (mm-30) REVERT: D 173 ARG cc_start: 0.8295 (OUTLIER) cc_final: 0.7917 (mmm-85) REVERT: D 174 HIS cc_start: 0.8790 (OUTLIER) cc_final: 0.8409 (p90) REVERT: D 212 LYS cc_start: 0.7509 (OUTLIER) cc_final: 0.6815 (tptt) REVERT: D 214 GLU cc_start: 0.5991 (OUTLIER) cc_final: 0.5781 (pm20) REVERT: E 19 MET cc_start: 0.9022 (mpp) cc_final: 0.8202 (mtm) REVERT: E 26 CYS cc_start: 0.8918 (p) cc_final: 0.8226 (t) REVERT: E 27 TYR cc_start: 0.9269 (m-80) cc_final: 0.8980 (m-10) REVERT: E 57 ASN cc_start: 0.9516 (m-40) cc_final: 0.9217 (m-40) REVERT: E 86 PHE cc_start: 0.9119 (t80) cc_final: 0.8587 (t80) REVERT: E 87 MET cc_start: 0.9166 (mmp) cc_final: 0.8380 (mmm) REVERT: E 104 ASP cc_start: 0.9200 (t0) cc_final: 0.8939 (t0) REVERT: E 175 PHE cc_start: 0.8726 (t80) cc_final: 0.8371 (t80) REVERT: E 206 ASP cc_start: 0.8964 (p0) cc_final: 0.8681 (p0) REVERT: E 207 LEU cc_start: 0.9316 (mt) cc_final: 0.9062 (mm) REVERT: E 240 LYS cc_start: 0.8945 (mttt) cc_final: 0.8166 (ptmm) REVERT: F 36 GLN cc_start: 0.8188 (mt0) cc_final: 0.7842 (mm-40) REVERT: F 45 PHE cc_start: 0.9070 (t80) cc_final: 0.8793 (t80) REVERT: F 50 PHE cc_start: 0.8472 (OUTLIER) cc_final: 0.7566 (t80) REVERT: F 62 ASP cc_start: 0.8112 (m-30) cc_final: 0.7762 (m-30) REVERT: F 101 MET cc_start: 0.8484 (mmm) cc_final: 0.8279 (mmm) REVERT: F 183 GLU cc_start: 0.9396 (tt0) cc_final: 0.9129 (pp20) REVERT: F 186 PHE cc_start: 0.8990 (OUTLIER) cc_final: 0.8163 (t80) REVERT: G 27 PHE cc_start: 0.9515 (m-80) cc_final: 0.8943 (m-80) REVERT: G 28 TYR cc_start: 0.8929 (m-80) cc_final: 0.8292 (m-80) REVERT: G 89 ASN cc_start: 0.9270 (m110) cc_final: 0.8992 (m-40) REVERT: G 101 ILE cc_start: 0.8828 (mt) cc_final: 0.8611 (tp) REVERT: G 156 TYR cc_start: 0.8256 (m-80) cc_final: 0.8055 (m-80) REVERT: G 207 GLU cc_start: 0.9368 (mm-30) cc_final: 0.9053 (mm-30) REVERT: H 43 PHE cc_start: 0.8792 (m-80) cc_final: 0.8375 (m-80) REVERT: H 67 LEU cc_start: 0.8126 (mt) cc_final: 0.7624 (mt) REVERT: H 75 ILE cc_start: 0.8846 (OUTLIER) cc_final: 0.8488 (tp) REVERT: H 77 LEU cc_start: 0.9710 (OUTLIER) cc_final: 0.9286 (pp) REVERT: H 169 PHE cc_start: 0.8695 (m-10) cc_final: 0.8280 (m-10) REVERT: H 183 PHE cc_start: 0.8884 (m-80) cc_final: 0.8236 (m-80) REVERT: I 44 HIS cc_start: 0.7595 (m-70) cc_final: 0.7336 (m-70) REVERT: I 53 GLN cc_start: 0.9032 (OUTLIER) cc_final: 0.8683 (pp30) REVERT: I 138 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.7916 (mmmt) REVERT: I 170 ILE cc_start: 0.9030 (OUTLIER) cc_final: 0.8706 (pp) REVERT: I 173 ARG cc_start: 0.9121 (OUTLIER) cc_final: 0.8554 (mtt180) REVERT: I 192 PHE cc_start: 0.9055 (m-80) cc_final: 0.8761 (t80) REVERT: J 25 ASP cc_start: 0.9166 (m-30) cc_final: 0.8857 (t0) REVERT: J 34 TYR cc_start: 0.8682 (m-80) cc_final: 0.7967 (m-10) REVERT: J 41 GLU cc_start: 0.9241 (OUTLIER) cc_final: 0.8479 (mm-30) REVERT: J 48 GLN cc_start: 0.9331 (tm-30) cc_final: 0.8971 (tm-30) REVERT: J 52 ILE cc_start: 0.9380 (mt) cc_final: 0.9092 (mm) REVERT: J 100 LYS cc_start: 0.9472 (mttt) cc_final: 0.9044 (mmmt) REVERT: J 102 GLU cc_start: 0.8984 (tt0) cc_final: 0.8004 (tm-30) REVERT: J 149 ARG cc_start: 0.6762 (OUTLIER) cc_final: 0.5722 (ptt180) REVERT: J 156 ILE cc_start: 0.9557 (mm) cc_final: 0.9225 (mp) REVERT: J 157 ASP cc_start: 0.9123 (t70) cc_final: 0.8683 (m-30) REVERT: K 6 GLU cc_start: 0.9041 (OUTLIER) cc_final: 0.8668 (pm20) REVERT: K 7 ASP cc_start: 0.9377 (m-30) cc_final: 0.8724 (m-30) REVERT: K 13 GLN cc_start: 0.9541 (tt0) cc_final: 0.9240 (tm-30) REVERT: K 33 GLU cc_start: 0.9146 (mt-10) cc_final: 0.8668 (pm20) REVERT: K 62 GLN cc_start: 0.9151 (OUTLIER) cc_final: 0.8859 (pm20) REVERT: K 85 HIS cc_start: 0.7420 (m-70) cc_final: 0.6784 (p-80) REVERT: L 8 GLN cc_start: 0.9492 (OUTLIER) cc_final: 0.8743 (tp-100) REVERT: L 14 GLN cc_start: 0.8620 (mm-40) cc_final: 0.8289 (mp10) REVERT: L 18 HIS cc_start: 0.8441 (t-90) cc_final: 0.7821 (t-90) REVERT: L 34 TRP cc_start: 0.8505 (t60) cc_final: 0.7631 (t60) REVERT: L 55 ASP cc_start: 0.8019 (t0) cc_final: 0.7605 (t0) REVERT: L 61 THR cc_start: 0.9210 (p) cc_final: 0.8725 (t) REVERT: L 77 SER cc_start: 0.8805 (m) cc_final: 0.8318 (t) REVERT: L 79 ARG cc_start: 0.8713 (tpp80) cc_final: 0.8444 (tpm170) REVERT: L 91 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8805 (mt) REVERT: L 101 GLU cc_start: 0.8102 (tp30) cc_final: 0.7802 (tp30) REVERT: L 106 ASN cc_start: 0.8706 (m-40) cc_final: 0.8405 (m110) REVERT: L 129 ARG cc_start: 0.9189 (OUTLIER) cc_final: 0.8929 (mtp-110) REVERT: M 43 LYS cc_start: 0.8901 (OUTLIER) cc_final: 0.8527 (mttt) REVERT: M 76 ASN cc_start: 0.7205 (m110) cc_final: 0.6933 (t0) REVERT: N 20 ARG cc_start: 0.8233 (OUTLIER) cc_final: 0.7623 (ptt-90) REVERT: N 31 ASP cc_start: 0.9378 (t0) cc_final: 0.9033 (p0) REVERT: N 49 GLN cc_start: 0.9028 (mt0) cc_final: 0.8734 (mt0) REVERT: N 119 GLU cc_start: 0.9474 (mt-10) cc_final: 0.8769 (mp0) REVERT: N 140 LYS cc_start: 0.9078 (OUTLIER) cc_final: 0.8720 (ttpp) REVERT: O 43 THR cc_start: 0.7663 (p) cc_final: 0.7370 (t) REVERT: O 47 LYS cc_start: 0.9232 (OUTLIER) cc_final: 0.8753 (mmtm) REVERT: O 58 TYR cc_start: 0.8924 (t80) cc_final: 0.8658 (t80) REVERT: O 61 MET cc_start: 0.8929 (ttp) cc_final: 0.7757 (mmt) REVERT: O 82 LYS cc_start: 0.8465 (mmmt) cc_final: 0.7918 (mmmt) REVERT: O 116 GLU cc_start: 0.7882 (tm-30) cc_final: 0.7146 (tm-30) REVERT: O 118 VAL cc_start: 0.8499 (t) cc_final: 0.8027 (t) REVERT: P 18 LYS cc_start: 0.8783 (OUTLIER) cc_final: 0.8469 (mmmm) REVERT: P 60 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8606 (mm) REVERT: P 81 ARG cc_start: 0.8377 (mtm180) cc_final: 0.8000 (mtp85) REVERT: P 82 ASN cc_start: 0.9128 (OUTLIER) cc_final: 0.8776 (t160) REVERT: P 83 MET cc_start: 0.8968 (tpp) cc_final: 0.8710 (tpp) REVERT: P 84 ILE cc_start: 0.8933 (OUTLIER) cc_final: 0.8565 (pp) REVERT: P 88 GLU cc_start: 0.9259 (mt-10) cc_final: 0.8698 (mp0) REVERT: P 115 TYR cc_start: 0.8957 (m-80) cc_final: 0.8576 (m-80) REVERT: P 127 ARG cc_start: 0.9107 (mmp-170) cc_final: 0.8642 (tpm170) REVERT: Q 10 PHE cc_start: 0.8578 (p90) cc_final: 0.8304 (p90) REVERT: Q 13 LYS cc_start: 0.9169 (OUTLIER) cc_final: 0.8911 (ttmm) REVERT: Q 92 TYR cc_start: 0.9130 (t80) cc_final: 0.8692 (t80) REVERT: Q 100 GLN cc_start: 0.9089 (pp30) cc_final: 0.8531 (pp30) REVERT: Q 103 ASN cc_start: 0.9354 (m110) cc_final: 0.8787 (p0) REVERT: Q 104 GLU cc_start: 0.8900 (mt-10) cc_final: 0.8609 (mt-10) REVERT: Q 123 ARG cc_start: 0.9188 (OUTLIER) cc_final: 0.8642 (ttm-80) REVERT: Q 135 ARG cc_start: 0.9101 (mmt90) cc_final: 0.8771 (mmm-85) REVERT: R 49 LYS cc_start: 0.9447 (mtmt) cc_final: 0.9064 (mmmm) REVERT: R 62 GLN cc_start: 0.9136 (mt0) cc_final: 0.8696 (pt0) REVERT: R 80 ARG cc_start: 0.9297 (tpm170) cc_final: 0.9069 (mmm-85) REVERT: S 30 TYR cc_start: 0.9422 (m-80) cc_final: 0.9189 (m-10) REVERT: S 80 LYS cc_start: 0.8930 (tttt) cc_final: 0.8623 (mmtm) REVERT: S 84 TRP cc_start: 0.7126 (m100) cc_final: 0.6356 (m100) REVERT: S 98 TYR cc_start: 0.7900 (m-80) cc_final: 0.7505 (m-80) REVERT: S 109 LEU cc_start: 0.9298 (OUTLIER) cc_final: 0.9038 (mm) REVERT: S 111 ASP cc_start: 0.9061 (t70) cc_final: 0.8761 (m-30) REVERT: S 139 LYS cc_start: 0.8179 (tttt) cc_final: 0.7720 (mtpt) REVERT: T 23 GLN cc_start: 0.9374 (mt0) cc_final: 0.9146 (mm110) REVERT: T 70 GLN cc_start: 0.8457 (mm-40) cc_final: 0.7967 (mm-40) REVERT: T 76 LEU cc_start: 0.9660 (mt) cc_final: 0.9395 (mt) REVERT: T 78 LYS cc_start: 0.9499 (ttmp) cc_final: 0.8998 (ttpp) REVERT: T 80 TYR cc_start: 0.8467 (m-10) cc_final: 0.7821 (m-10) REVERT: T 91 HIS cc_start: 0.8834 (OUTLIER) cc_final: 0.7168 (p-80) REVERT: T 95 ASP cc_start: 0.8934 (m-30) cc_final: 0.8162 (m-30) REVERT: T 106 GLN cc_start: 0.8946 (mm-40) cc_final: 0.8422 (mm-40) REVERT: T 109 GLU cc_start: 0.9482 (tp30) cc_final: 0.8652 (mt-10) REVERT: T 115 GLU cc_start: 0.8777 (pt0) cc_final: 0.8167 (pt0) REVERT: T 116 ILE cc_start: 0.9057 (pt) cc_final: 0.8763 (mt) REVERT: U 64 LYS cc_start: 0.9189 (mttt) cc_final: 0.8973 (mttt) REVERT: U 80 ASP cc_start: 0.8422 (t0) cc_final: 0.8010 (p0) REVERT: U 82 TYR cc_start: 0.9278 (m-80) cc_final: 0.8940 (m-80) REVERT: U 113 ASP cc_start: 0.9269 (t70) cc_final: 0.8361 (p0) REVERT: V 1 MET cc_start: 0.8815 (tpp) cc_final: 0.8279 (tpp) REVERT: V 5 LYS cc_start: 0.8315 (tttt) cc_final: 0.7709 (mttp) REVERT: V 7 GLN cc_start: 0.8281 (tm-30) cc_final: 0.7965 (tm-30) REVERT: V 25 LYS cc_start: 0.8759 (mtpm) cc_final: 0.8473 (mmmt) REVERT: V 85 TYR cc_start: 0.9259 (t80) cc_final: 0.8861 (t80) REVERT: W 15 ASN cc_start: 0.9259 (m-40) cc_final: 0.8803 (m110) REVERT: W 37 PHE cc_start: 0.9579 (t80) cc_final: 0.8707 (t80) REVERT: W 72 CYS cc_start: 0.9144 (p) cc_final: 0.7727 (p) REVERT: W 80 ASN cc_start: 0.9322 (m-40) cc_final: 0.8848 (m110) REVERT: W 104 LEU cc_start: 0.9448 (mt) cc_final: 0.8857 (mp) REVERT: W 111 MET cc_start: 0.9277 (pmm) cc_final: 0.8442 (pmm) REVERT: W 114 GLU cc_start: 0.9109 (OUTLIER) cc_final: 0.8900 (pm20) REVERT: W 128 PHE cc_start: 0.9292 (p90) cc_final: 0.8490 (p90) REVERT: X 22 ASN cc_start: 0.9271 (m-40) cc_final: 0.8500 (t0) REVERT: X 26 GLU cc_start: 0.9030 (OUTLIER) cc_final: 0.8504 (mp0) REVERT: X 38 PHE cc_start: 0.9113 (m-80) cc_final: 0.8850 (m-10) REVERT: X 52 ILE cc_start: 0.9460 (pt) cc_final: 0.9172 (mm) REVERT: X 60 GLU cc_start: 0.8682 (mt-10) cc_final: 0.7436 (mt-10) REVERT: X 79 ASN cc_start: 0.8972 (m-40) cc_final: 0.8685 (m-40) REVERT: X 98 GLU cc_start: 0.8695 (mm-30) cc_final: 0.8482 (mm-30) REVERT: X 107 PHE cc_start: 0.8098 (OUTLIER) cc_final: 0.7889 (m-80) REVERT: X 110 LYS cc_start: 0.9276 (mttt) cc_final: 0.8749 (mmmm) REVERT: Y 24 VAL cc_start: 0.9056 (t) cc_final: 0.8799 (t) REVERT: Y 26 ASP cc_start: 0.8478 (m-30) cc_final: 0.7855 (m-30) REVERT: Y 39 GLU cc_start: 0.8975 (tt0) cc_final: 0.8578 (tt0) REVERT: Y 42 GLU cc_start: 0.9393 (tp30) cc_final: 0.8795 (mt-10) REVERT: Y 58 PHE cc_start: 0.9310 (p90) cc_final: 0.8861 (p90) REVERT: Y 63 GLN cc_start: 0.9135 (tt0) cc_final: 0.8805 (tt0) REVERT: Z 45 ASP cc_start: 0.7307 (t0) cc_final: 0.7027 (t0) REVERT: Z 51 MET cc_start: 0.8315 (mmm) cc_final: 0.8086 (mmm) REVERT: Z 75 LEU cc_start: 0.8448 (tp) cc_final: 0.7987 (tp) REVERT: a 4 LYS cc_start: 0.9228 (mttp) cc_final: 0.8959 (mttt) REVERT: a 12 LYS cc_start: 0.8393 (ptpt) cc_final: 0.8034 (ptpp) REVERT: a 13 LYS cc_start: 0.8836 (mtpp) cc_final: 0.8472 (mtpp) REVERT: a 42 ARG cc_start: 0.8547 (OUTLIER) cc_final: 0.8231 (ptm160) REVERT: a 59 TYR cc_start: 0.9158 (m-80) cc_final: 0.8491 (m-10) REVERT: a 68 TYR cc_start: 0.8533 (m-80) cc_final: 0.8134 (m-80) REVERT: a 77 CYS cc_start: 0.8051 (m) cc_final: 0.7739 (m) REVERT: a 91 ASP cc_start: 0.9298 (m-30) cc_final: 0.8945 (m-30) REVERT: b 51 GLN cc_start: 0.9463 (mt0) cc_final: 0.9224 (tt0) REVERT: b 55 THR cc_start: 0.8917 (p) cc_final: 0.8615 (t) REVERT: c 11 LYS cc_start: 0.8549 (ttmt) cc_final: 0.8077 (ttpp) REVERT: c 14 LYS cc_start: 0.9196 (mptm) cc_final: 0.8980 (mmtp) REVERT: c 22 ARG cc_start: 0.8063 (mmm-85) cc_final: 0.7486 (mmm-85) REVERT: c 30 VAL cc_start: 0.9064 (m) cc_final: 0.8715 (p) REVERT: c 31 GLU cc_start: 0.8747 (pt0) cc_final: 0.8032 (pm20) REVERT: c 35 ASP cc_start: 0.8993 (m-30) cc_final: 0.8440 (t0) REVERT: f 120 GLU cc_start: 0.9341 (pm20) cc_final: 0.8402 (mp0) REVERT: g 7 MET cc_start: 0.8990 (mmm) cc_final: 0.8416 (tmm) REVERT: g 77 ASP cc_start: 0.8491 (m-30) cc_final: 0.7999 (p0) REVERT: g 111 VAL cc_start: 0.9412 (OUTLIER) cc_final: 0.9199 (m) REVERT: g 116 ILE cc_start: 0.8179 (OUTLIER) cc_final: 0.7955 (mm) REVERT: g 205 TYR cc_start: 0.8729 (m-80) cc_final: 0.8244 (m-80) REVERT: g 234 HIS cc_start: 0.8812 (t-90) cc_final: 0.8508 (t-90) REVERT: g 295 HIS cc_start: 0.8349 (p-80) cc_final: 0.7774 (p-80) REVERT: g 309 PHE cc_start: 0.8711 (m-80) cc_final: 0.7741 (m-80) REVERT: g 323 MET cc_start: 0.8546 (mmm) cc_final: 0.8152 (mmm) REVERT: d 54 LYS cc_start: 0.9392 (mmtt) cc_final: 0.9060 (mmtm) REVERT: e 23 LYS cc_start: 0.8195 (mmtt) cc_final: 0.7950 (mmtm) REVERT: e 25 GLU cc_start: 0.8639 (tt0) cc_final: 0.8380 (tm-30) REVERT: h 1 MET cc_start: 0.8261 (ttt) cc_final: 0.7773 (ttp) REVERT: h 6 ARG cc_start: 0.7375 (mtp180) cc_final: 0.7143 (tpt170) REVERT: h 7 LYS cc_start: 0.7437 (ttmt) cc_final: 0.7107 (ttpt) REVERT: h 8 LYS cc_start: 0.8544 (ttmp) cc_final: 0.8152 (tttt) REVERT: i 24 ARG cc_start: 0.8120 (ppt-90) cc_final: 0.7834 (ptt-90) REVERT: i 28 TYR cc_start: 0.8371 (m-80) cc_final: 0.7932 (m-80) REVERT: i 33 GLN cc_start: 0.8100 (OUTLIER) cc_final: 0.7686 (tt0) REVERT: i 34 GLU cc_start: 0.8645 (pt0) cc_final: 0.7981 (pt0) REVERT: i 42 LEU cc_start: 0.8636 (mt) cc_final: 0.8340 (mp) REVERT: i 50 SER cc_start: 0.9090 (t) cc_final: 0.8808 (m) REVERT: i 60 HIS cc_start: 0.8337 (t-90) cc_final: 0.7519 (t-90) REVERT: i 64 LYS cc_start: 0.9204 (tttt) cc_final: 0.8557 (mtmt) REVERT: i 68 LYS cc_start: 0.8510 (tttt) cc_final: 0.7901 (mttp) REVERT: i 87 ASP cc_start: 0.9256 (m-30) cc_final: 0.8660 (t70) REVERT: i 93 HIS cc_start: 0.8612 (t70) cc_final: 0.7835 (t70) REVERT: i 101 ARG cc_start: 0.9242 (OUTLIER) cc_final: 0.8308 (tpm170) REVERT: j 21 MET cc_start: 0.1924 (mmt) cc_final: 0.1489 (mmt) REVERT: j 30 MET cc_start: 0.4116 (mtt) cc_final: 0.2914 (mtt) REVERT: j 45 MET cc_start: 0.5169 (pmt) cc_final: 0.2918 (mmm) REVERT: j 47 LEU cc_start: 0.3827 (OUTLIER) cc_final: 0.3554 (pp) REVERT: j 102 TYR cc_start: 0.3967 (t80) cc_final: 0.2776 (t80) REVERT: m 53 ARG cc_start: 0.7886 (mtm110) cc_final: 0.7418 (mtt180) REVERT: m 59 LYS cc_start: 0.7875 (OUTLIER) cc_final: 0.7523 (tttp) REVERT: m 65 ASN cc_start: 0.7401 (OUTLIER) cc_final: 0.6476 (m-40) outliers start: 310 outliers final: 182 residues processed: 1235 average time/residue: 0.8141 time to fit residues: 1697.6022 Evaluate side-chains 1152 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 920 time to evaluate : 4.749 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 39 LYS Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 25 THR Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 67 GLU Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 214 LYS Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 84 GLU Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 41 VAL Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 168 ILE Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain D residue 214 GLU Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 88 ASP Chi-restraints excluded: chain E residue 101 LEU Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 126 LEU Chi-restraints excluded: chain F residue 186 PHE Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 75 ILE Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 80 GLU Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 24 LYS Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 101 ILE Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 170 ILE Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 41 GLU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 6 GLU Chi-restraints excluded: chain K residue 62 GLN Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain L residue 8 GLN Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 89 ASP Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 129 ARG Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 46 THR Chi-restraints excluded: chain N residue 11 MET Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 56 ASP Chi-restraints excluded: chain N residue 69 ASN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 15 TYR Chi-restraints excluded: chain P residue 18 LYS Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain P residue 56 LEU Chi-restraints excluded: chain P residue 60 LEU Chi-restraints excluded: chain P residue 76 VAL Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 107 ILE Chi-restraints excluded: chain P residue 111 MET Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 105 LEU Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 123 ARG Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain S residue 47 CYS Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 71 GLN Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 40 SER Chi-restraints excluded: chain T residue 79 LEU Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain W residue 2 THR Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain W residue 92 ASN Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 26 GLU Chi-restraints excluded: chain X residue 34 LEU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 8 LEU Chi-restraints excluded: chain b residue 19 HIS Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 36 THR Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 54 LEU Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 67 HIS Chi-restraints excluded: chain g residue 70 GLN Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain d residue 6 VAL Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 33 GLN Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 101 ARG Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 46 ILE Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 65 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 594 optimal weight: 1.9990 chunk 404 optimal weight: 4.9990 chunk 10 optimal weight: 10.0000 chunk 531 optimal weight: 5.9990 chunk 294 optimal weight: 9.9990 chunk 608 optimal weight: 5.9990 chunk 493 optimal weight: 9.9990 chunk 0 optimal weight: 10.0000 chunk 364 optimal weight: 6.9990 chunk 640 optimal weight: 0.0060 chunk 180 optimal weight: 0.3980 overall best weight: 2.6802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 118 GLN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 220 GLN ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 94 GLN C 233 ASN D 67 ASN D 162 GLN E 130 GLN ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 GLN ** K 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 100 GLN ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 25 ASN S 75 ASN ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 26 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8332 moved from start: 0.4210 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 89066 Z= 0.197 Angle : 0.702 13.306 129357 Z= 0.354 Chirality : 0.040 0.420 16167 Planarity : 0.005 0.153 9565 Dihedral : 25.738 179.530 35382 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 19.80 Ramachandran Plot: Outliers : 1.81 % Allowed : 10.63 % Favored : 87.56 % Rotamer: Outliers : 7.37 % Allowed : 28.25 % Favored : 64.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 0.92 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.67 (0.11), residues: 5581 helix: 1.20 (0.13), residues: 1712 sheet: -1.25 (0.17), residues: 923 loop : -2.61 (0.11), residues: 2946 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP V 83 HIS 0.016 0.001 HIS P 128 PHE 0.059 0.002 PHE C 220 TYR 0.036 0.002 TYR W 101 ARG 0.007 0.000 ARG e 33 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1304 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 972 time to evaluate : 5.654 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 117 GLU cc_start: 0.9145 (tm-30) cc_final: 0.8344 (tm-30) REVERT: A 146 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8590 (mt) REVERT: A 168 HIS cc_start: 0.9062 (m-70) cc_final: 0.8559 (p-80) REVERT: A 174 TRP cc_start: 0.8665 (m100) cc_final: 0.7481 (m100) REVERT: A 184 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8806 (tt) REVERT: B 67 GLU cc_start: 0.9169 (OUTLIER) cc_final: 0.8188 (tp30) REVERT: B 103 MET cc_start: 0.9357 (tmt) cc_final: 0.8526 (tmm) REVERT: B 113 MET cc_start: 0.9063 (mmt) cc_final: 0.8720 (tpp) REVERT: B 118 GLN cc_start: 0.8744 (OUTLIER) cc_final: 0.7977 (pp30) REVERT: B 119 THR cc_start: 0.9392 (m) cc_final: 0.8995 (p) REVERT: B 142 PHE cc_start: 0.8443 (m-80) cc_final: 0.8103 (m-80) REVERT: B 183 GLN cc_start: 0.9439 (mm-40) cc_final: 0.9123 (mp10) REVERT: B 191 GLU cc_start: 0.9029 (pt0) cc_final: 0.8544 (pp20) REVERT: B 198 GLU cc_start: 0.9097 (OUTLIER) cc_final: 0.8649 (tp30) REVERT: C 87 ASN cc_start: 0.9049 (t0) cc_final: 0.8652 (t0) REVERT: C 93 LYS cc_start: 0.8915 (OUTLIER) cc_final: 0.8477 (ptmt) REVERT: C 94 GLN cc_start: 0.8578 (OUTLIER) cc_final: 0.8341 (tt0) REVERT: C 99 GLN cc_start: 0.9060 (mm-40) cc_final: 0.8761 (mm-40) REVERT: C 107 VAL cc_start: 0.9230 (t) cc_final: 0.8858 (p) REVERT: C 181 SER cc_start: 0.9578 (m) cc_final: 0.9329 (t) REVERT: C 189 VAL cc_start: 0.9580 (t) cc_final: 0.8878 (t) REVERT: C 193 MET cc_start: 0.9305 (mmm) cc_final: 0.8829 (mmm) REVERT: D 113 LEU cc_start: 0.8423 (OUTLIER) cc_final: 0.8008 (mt) REVERT: D 154 ASP cc_start: 0.8867 (m-30) cc_final: 0.8592 (m-30) REVERT: D 169 GLU cc_start: 0.8946 (mm-30) cc_final: 0.8440 (mm-30) REVERT: D 173 ARG cc_start: 0.8243 (OUTLIER) cc_final: 0.7922 (mmm-85) REVERT: D 174 HIS cc_start: 0.8773 (OUTLIER) cc_final: 0.8447 (p90) REVERT: D 187 LYS cc_start: 0.8982 (mptt) cc_final: 0.8726 (mmtt) REVERT: D 212 LYS cc_start: 0.7762 (OUTLIER) cc_final: 0.7082 (tptt) REVERT: D 214 GLU cc_start: 0.6128 (OUTLIER) cc_final: 0.5885 (pm20) REVERT: E 19 MET cc_start: 0.8971 (mpp) cc_final: 0.8724 (mpp) REVERT: E 26 CYS cc_start: 0.8905 (OUTLIER) cc_final: 0.8164 (t) REVERT: E 27 TYR cc_start: 0.9293 (m-80) cc_final: 0.8996 (m-10) REVERT: E 57 ASN cc_start: 0.9486 (m-40) cc_final: 0.9194 (m-40) REVERT: E 87 MET cc_start: 0.9195 (mmp) cc_final: 0.8431 (mmm) REVERT: E 104 ASP cc_start: 0.9205 (t0) cc_final: 0.8930 (t0) REVERT: E 109 PHE cc_start: 0.9167 (m-10) cc_final: 0.8806 (m-10) REVERT: E 175 PHE cc_start: 0.8634 (t80) cc_final: 0.8325 (t80) REVERT: E 206 ASP cc_start: 0.9070 (p0) cc_final: 0.8786 (p0) REVERT: E 207 LEU cc_start: 0.9362 (mt) cc_final: 0.9068 (mm) REVERT: E 240 LYS cc_start: 0.8948 (mttt) cc_final: 0.8210 (tttt) REVERT: F 36 GLN cc_start: 0.8299 (mt0) cc_final: 0.7958 (mm110) REVERT: F 39 GLN cc_start: 0.7726 (mt0) cc_final: 0.7512 (mm110) REVERT: F 45 PHE cc_start: 0.9065 (t80) cc_final: 0.8769 (t80) REVERT: F 50 PHE cc_start: 0.8469 (OUTLIER) cc_final: 0.7551 (t80) REVERT: F 62 ASP cc_start: 0.8315 (m-30) cc_final: 0.7993 (m-30) REVERT: F 183 GLU cc_start: 0.9405 (tt0) cc_final: 0.9140 (pp20) REVERT: G 27 PHE cc_start: 0.9511 (m-80) cc_final: 0.8967 (m-80) REVERT: G 28 TYR cc_start: 0.8885 (m-80) cc_final: 0.8342 (m-80) REVERT: G 89 ASN cc_start: 0.9277 (m110) cc_final: 0.9009 (m-40) REVERT: G 101 ILE cc_start: 0.8992 (mt) cc_final: 0.8753 (tp) REVERT: G 156 TYR cc_start: 0.8276 (m-80) cc_final: 0.8075 (m-80) REVERT: G 207 GLU cc_start: 0.9386 (mm-30) cc_final: 0.9178 (tp30) REVERT: H 43 PHE cc_start: 0.8807 (m-80) cc_final: 0.8406 (m-10) REVERT: H 75 ILE cc_start: 0.8863 (OUTLIER) cc_final: 0.8503 (tp) REVERT: H 77 LEU cc_start: 0.9710 (OUTLIER) cc_final: 0.9299 (pp) REVERT: H 101 LYS cc_start: 0.8921 (ttpt) cc_final: 0.8698 (ptmt) REVERT: H 169 PHE cc_start: 0.8693 (m-10) cc_final: 0.8288 (m-10) REVERT: I 44 HIS cc_start: 0.7554 (m-70) cc_final: 0.7281 (m-70) REVERT: I 53 GLN cc_start: 0.9031 (OUTLIER) cc_final: 0.8689 (pp30) REVERT: I 138 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.7938 (mmmt) REVERT: I 173 ARG cc_start: 0.9137 (OUTLIER) cc_final: 0.8821 (mtt-85) REVERT: I 192 PHE cc_start: 0.9032 (m-80) cc_final: 0.8726 (t80) REVERT: J 25 ASP cc_start: 0.9252 (m-30) cc_final: 0.8918 (t0) REVERT: J 34 TYR cc_start: 0.8542 (m-80) cc_final: 0.8137 (m-10) REVERT: J 48 GLN cc_start: 0.9365 (tm-30) cc_final: 0.8973 (tm-30) REVERT: J 52 ILE cc_start: 0.9431 (mt) cc_final: 0.9144 (mm) REVERT: J 100 LYS cc_start: 0.9469 (mttt) cc_final: 0.9030 (mmmt) REVERT: J 106 GLU cc_start: 0.9489 (mm-30) cc_final: 0.9210 (mm-30) REVERT: J 149 ARG cc_start: 0.6407 (OUTLIER) cc_final: 0.5216 (ptt180) REVERT: J 156 ILE cc_start: 0.9572 (mm) cc_final: 0.9239 (mm) REVERT: J 157 ASP cc_start: 0.9098 (t70) cc_final: 0.8672 (m-30) REVERT: K 6 GLU cc_start: 0.8972 (OUTLIER) cc_final: 0.8671 (pm20) REVERT: K 7 ASP cc_start: 0.9322 (m-30) cc_final: 0.8586 (m-30) REVERT: K 33 GLU cc_start: 0.9113 (mt-10) cc_final: 0.8664 (pm20) REVERT: K 62 GLN cc_start: 0.9145 (OUTLIER) cc_final: 0.8901 (mp10) REVERT: L 14 GLN cc_start: 0.8589 (mm-40) cc_final: 0.8344 (mp10) REVERT: L 18 HIS cc_start: 0.8587 (t-90) cc_final: 0.8021 (t-90) REVERT: L 34 TRP cc_start: 0.8481 (t60) cc_final: 0.7612 (t60) REVERT: L 55 ASP cc_start: 0.7900 (t0) cc_final: 0.7520 (t0) REVERT: L 61 THR cc_start: 0.9223 (p) cc_final: 0.8769 (t) REVERT: L 77 SER cc_start: 0.8824 (m) cc_final: 0.8455 (t) REVERT: L 79 ARG cc_start: 0.8538 (tpp80) cc_final: 0.8264 (tpm170) REVERT: L 80 MET cc_start: 0.7644 (mpp) cc_final: 0.6991 (mmm) REVERT: L 91 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8751 (mt) REVERT: L 101 GLU cc_start: 0.8002 (tp30) cc_final: 0.7748 (tp30) REVERT: L 106 ASN cc_start: 0.8771 (m-40) cc_final: 0.8502 (m110) REVERT: M 43 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8597 (mttt) REVERT: M 76 ASN cc_start: 0.7146 (m110) cc_final: 0.6921 (t0) REVERT: N 20 ARG cc_start: 0.8158 (OUTLIER) cc_final: 0.6785 (ptp-170) REVERT: N 49 GLN cc_start: 0.9043 (mt0) cc_final: 0.8783 (mt0) REVERT: N 116 ILE cc_start: 0.9622 (mm) cc_final: 0.9272 (mt) REVERT: N 119 GLU cc_start: 0.9475 (mt-10) cc_final: 0.8921 (mp0) REVERT: N 140 LYS cc_start: 0.9008 (OUTLIER) cc_final: 0.8711 (ttpp) REVERT: O 47 LYS cc_start: 0.9237 (OUTLIER) cc_final: 0.8738 (mmtm) REVERT: O 61 MET cc_start: 0.8923 (ttp) cc_final: 0.7752 (mmt) REVERT: O 82 LYS cc_start: 0.8359 (mmmt) cc_final: 0.8095 (mmmt) REVERT: O 116 GLU cc_start: 0.7988 (tm-30) cc_final: 0.7653 (tm-30) REVERT: O 118 VAL cc_start: 0.8592 (t) cc_final: 0.8320 (t) REVERT: O 129 LYS cc_start: 0.9153 (OUTLIER) cc_final: 0.8706 (pttm) REVERT: P 18 LYS cc_start: 0.8744 (OUTLIER) cc_final: 0.8412 (mmmm) REVERT: P 60 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8668 (mm) REVERT: P 83 MET cc_start: 0.8903 (tpp) cc_final: 0.8680 (tpp) REVERT: P 84 ILE cc_start: 0.8944 (OUTLIER) cc_final: 0.8658 (pp) REVERT: P 88 GLU cc_start: 0.9105 (mt-10) cc_final: 0.8607 (mp0) REVERT: P 115 TYR cc_start: 0.8926 (m-80) cc_final: 0.8694 (m-80) REVERT: P 127 ARG cc_start: 0.9105 (mmp-170) cc_final: 0.8651 (tpm170) REVERT: Q 10 PHE cc_start: 0.8571 (p90) cc_final: 0.8236 (p90) REVERT: Q 92 TYR cc_start: 0.9151 (t80) cc_final: 0.8754 (t80) REVERT: Q 98 ASP cc_start: 0.8576 (t70) cc_final: 0.8098 (t70) REVERT: Q 103 ASN cc_start: 0.9354 (m110) cc_final: 0.9140 (m110) REVERT: Q 120 ASP cc_start: 0.8031 (t0) cc_final: 0.7694 (t0) REVERT: Q 123 ARG cc_start: 0.9199 (OUTLIER) cc_final: 0.8649 (ttm-80) REVERT: Q 135 ARG cc_start: 0.9144 (mmt90) cc_final: 0.8723 (mmm-85) REVERT: R 49 LYS cc_start: 0.9470 (mtmt) cc_final: 0.9131 (mmmm) REVERT: R 62 GLN cc_start: 0.9137 (mt0) cc_final: 0.8645 (pt0) REVERT: R 80 ARG cc_start: 0.9309 (tpm170) cc_final: 0.9060 (mmm-85) REVERT: S 30 TYR cc_start: 0.9480 (m-80) cc_final: 0.9187 (m-80) REVERT: S 80 LYS cc_start: 0.8687 (tttt) cc_final: 0.8485 (mmtm) REVERT: S 84 TRP cc_start: 0.7198 (m100) cc_final: 0.6276 (m100) REVERT: S 98 TYR cc_start: 0.7985 (m-80) cc_final: 0.7563 (m-80) REVERT: S 109 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.8990 (mm) REVERT: S 111 ASP cc_start: 0.9051 (t70) cc_final: 0.8757 (m-30) REVERT: S 120 ARG cc_start: 0.8441 (OUTLIER) cc_final: 0.8179 (mmt180) REVERT: S 139 LYS cc_start: 0.8424 (tttt) cc_final: 0.8029 (mtpt) REVERT: T 16 ASN cc_start: 0.9117 (OUTLIER) cc_final: 0.8886 (p0) REVERT: T 70 GLN cc_start: 0.8449 (mm-40) cc_final: 0.7964 (mm-40) REVERT: T 76 LEU cc_start: 0.9648 (OUTLIER) cc_final: 0.9395 (mt) REVERT: T 78 LYS cc_start: 0.9474 (ttmp) cc_final: 0.8964 (ttpp) REVERT: T 91 HIS cc_start: 0.8812 (OUTLIER) cc_final: 0.7110 (p-80) REVERT: T 95 ASP cc_start: 0.9003 (m-30) cc_final: 0.8268 (m-30) REVERT: T 106 GLN cc_start: 0.8951 (mm-40) cc_final: 0.8368 (mm-40) REVERT: T 109 GLU cc_start: 0.9450 (tp30) cc_final: 0.8636 (mt-10) REVERT: T 115 GLU cc_start: 0.8854 (pt0) cc_final: 0.8300 (pt0) REVERT: T 116 ILE cc_start: 0.9009 (pt) cc_final: 0.8722 (mt) REVERT: U 64 LYS cc_start: 0.9233 (mttt) cc_final: 0.9015 (mttt) REVERT: U 80 ASP cc_start: 0.8442 (t0) cc_final: 0.8039 (p0) REVERT: U 109 GLU cc_start: 0.7168 (mt-10) cc_final: 0.6967 (mt-10) REVERT: U 113 ASP cc_start: 0.9251 (t70) cc_final: 0.8343 (p0) REVERT: V 1 MET cc_start: 0.8777 (tpp) cc_final: 0.8340 (tpp) REVERT: V 5 LYS cc_start: 0.8298 (tttt) cc_final: 0.7725 (mttp) REVERT: V 7 GLN cc_start: 0.8551 (tm-30) cc_final: 0.8138 (tm-30) REVERT: V 25 LYS cc_start: 0.8723 (mtpm) cc_final: 0.8498 (mmmt) REVERT: V 27 LYS cc_start: 0.8311 (tmtt) cc_final: 0.8098 (tmtt) REVERT: V 85 TYR cc_start: 0.9264 (OUTLIER) cc_final: 0.8937 (t80) REVERT: W 15 ASN cc_start: 0.9253 (m-40) cc_final: 0.8696 (m110) REVERT: W 34 ILE cc_start: 0.9565 (mp) cc_final: 0.9233 (tp) REVERT: W 37 PHE cc_start: 0.9557 (t80) cc_final: 0.8941 (t80) REVERT: W 72 CYS cc_start: 0.9093 (p) cc_final: 0.7535 (p) REVERT: W 104 LEU cc_start: 0.9444 (mt) cc_final: 0.8850 (mp) REVERT: W 111 MET cc_start: 0.9290 (pmm) cc_final: 0.8458 (pmm) REVERT: W 114 GLU cc_start: 0.9136 (OUTLIER) cc_final: 0.8603 (pm20) REVERT: W 128 PHE cc_start: 0.9285 (p90) cc_final: 0.8969 (p90) REVERT: X 22 ASN cc_start: 0.9198 (m-40) cc_final: 0.8470 (t0) REVERT: X 26 GLU cc_start: 0.9004 (OUTLIER) cc_final: 0.8504 (mp0) REVERT: X 38 PHE cc_start: 0.9107 (m-80) cc_final: 0.8858 (m-10) REVERT: X 52 ILE cc_start: 0.9429 (pt) cc_final: 0.9160 (mm) REVERT: X 60 GLU cc_start: 0.8618 (mt-10) cc_final: 0.7347 (mt-10) REVERT: X 69 ARG cc_start: 0.8842 (OUTLIER) cc_final: 0.6717 (mpt-90) REVERT: X 79 ASN cc_start: 0.8964 (m-40) cc_final: 0.8719 (m-40) REVERT: X 107 PHE cc_start: 0.8210 (OUTLIER) cc_final: 0.7948 (m-80) REVERT: X 110 LYS cc_start: 0.9282 (mttt) cc_final: 0.8750 (mmmm) REVERT: Y 24 VAL cc_start: 0.9043 (t) cc_final: 0.8792 (t) REVERT: Y 26 ASP cc_start: 0.8469 (m-30) cc_final: 0.7844 (m-30) REVERT: Y 42 GLU cc_start: 0.9395 (tp30) cc_final: 0.8789 (mt-10) REVERT: Y 58 PHE cc_start: 0.9317 (p90) cc_final: 0.8729 (p90) REVERT: Y 63 GLN cc_start: 0.9093 (tt0) cc_final: 0.8785 (tt0) REVERT: Z 51 MET cc_start: 0.8305 (mmm) cc_final: 0.8076 (mmm) REVERT: Z 75 LEU cc_start: 0.8410 (tp) cc_final: 0.7946 (tp) REVERT: Z 97 LYS cc_start: 0.7930 (mtpt) cc_final: 0.7203 (tttt) REVERT: a 4 LYS cc_start: 0.9181 (mttp) cc_final: 0.8808 (mttt) REVERT: a 12 LYS cc_start: 0.8299 (ptpt) cc_final: 0.8049 (mttp) REVERT: a 13 LYS cc_start: 0.8873 (mtpp) cc_final: 0.8471 (mtpp) REVERT: a 42 ARG cc_start: 0.8528 (OUTLIER) cc_final: 0.8261 (ptm160) REVERT: a 59 TYR cc_start: 0.9185 (m-80) cc_final: 0.8490 (m-10) REVERT: a 68 TYR cc_start: 0.8610 (m-80) cc_final: 0.8163 (m-80) REVERT: a 77 CYS cc_start: 0.7876 (m) cc_final: 0.7578 (m) REVERT: a 91 ASP cc_start: 0.9313 (m-30) cc_final: 0.8950 (m-30) REVERT: b 51 GLN cc_start: 0.9423 (mt0) cc_final: 0.9148 (tt0) REVERT: b 55 THR cc_start: 0.8903 (p) cc_final: 0.8603 (t) REVERT: c 11 LYS cc_start: 0.8545 (ttmt) cc_final: 0.8091 (ttpp) REVERT: c 14 LYS cc_start: 0.9176 (mptm) cc_final: 0.8947 (mmtp) REVERT: c 22 ARG cc_start: 0.8087 (mmm-85) cc_final: 0.7532 (mmm-85) REVERT: c 30 VAL cc_start: 0.9043 (m) cc_final: 0.8699 (p) REVERT: c 31 GLU cc_start: 0.8648 (pt0) cc_final: 0.8030 (pm20) REVERT: c 35 ASP cc_start: 0.8998 (m-30) cc_final: 0.8444 (t0) REVERT: g 7 MET cc_start: 0.8999 (mmm) cc_final: 0.8420 (tmm) REVERT: g 77 ASP cc_start: 0.8466 (m-30) cc_final: 0.7971 (p0) REVERT: g 116 ILE cc_start: 0.8179 (OUTLIER) cc_final: 0.7942 (mm) REVERT: g 205 TYR cc_start: 0.8750 (m-80) cc_final: 0.8291 (m-80) REVERT: g 234 HIS cc_start: 0.8781 (t-90) cc_final: 0.8485 (t-90) REVERT: g 295 HIS cc_start: 0.8347 (p-80) cc_final: 0.7672 (p-80) REVERT: g 309 PHE cc_start: 0.8691 (m-80) cc_final: 0.7723 (m-80) REVERT: d 16 LYS cc_start: 0.9037 (mmmt) cc_final: 0.8832 (mmmt) REVERT: d 20 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.8411 (tp-100) REVERT: d 53 TYR cc_start: 0.8945 (m-10) cc_final: 0.8589 (m-10) REVERT: d 54 LYS cc_start: 0.9351 (mmtt) cc_final: 0.9025 (mmtm) REVERT: e 25 GLU cc_start: 0.8728 (tt0) cc_final: 0.8435 (tm-30) REVERT: h 1 MET cc_start: 0.8294 (ttt) cc_final: 0.7754 (ttp) REVERT: h 8 LYS cc_start: 0.8553 (ttmp) cc_final: 0.8162 (tttt) REVERT: i 24 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7951 (ptt-90) REVERT: i 28 TYR cc_start: 0.8066 (m-80) cc_final: 0.7680 (m-80) REVERT: i 33 GLN cc_start: 0.8177 (OUTLIER) cc_final: 0.7601 (tt0) REVERT: i 34 GLU cc_start: 0.8608 (pt0) cc_final: 0.7867 (pt0) REVERT: i 42 LEU cc_start: 0.8666 (mt) cc_final: 0.8356 (mp) REVERT: i 50 SER cc_start: 0.9060 (t) cc_final: 0.8795 (m) REVERT: i 60 HIS cc_start: 0.8341 (t-90) cc_final: 0.7547 (t-90) REVERT: i 64 LYS cc_start: 0.9180 (tttt) cc_final: 0.8597 (ptpt) REVERT: i 68 LYS cc_start: 0.8483 (tttt) cc_final: 0.7877 (mttp) REVERT: i 87 ASP cc_start: 0.9253 (m-30) cc_final: 0.8689 (t70) REVERT: i 93 HIS cc_start: 0.8637 (t70) cc_final: 0.7808 (t70) REVERT: j 26 GLN cc_start: 0.4741 (OUTLIER) cc_final: 0.4482 (pp30) REVERT: j 30 MET cc_start: 0.4297 (mtt) cc_final: 0.3036 (mtt) REVERT: j 45 MET cc_start: 0.5218 (pmt) cc_final: 0.2883 (mmm) REVERT: j 47 LEU cc_start: 0.4652 (OUTLIER) cc_final: 0.4290 (pp) REVERT: j 102 TYR cc_start: 0.4033 (t80) cc_final: 0.2794 (t80) REVERT: m 53 ARG cc_start: 0.7842 (mtm110) cc_final: 0.7374 (mtt180) REVERT: m 65 ASN cc_start: 0.7207 (OUTLIER) cc_final: 0.6972 (m-40) outliers start: 332 outliers final: 206 residues processed: 1210 average time/residue: 0.9086 time to fit residues: 1888.6718 Evaluate side-chains 1153 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 897 time to evaluate : 4.808 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 25 THR Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 67 GLU Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 118 GLN Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 214 LYS Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 94 GLN Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 41 VAL Chi-restraints excluded: chain D residue 84 ILE Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 168 ILE Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain D residue 214 GLU Chi-restraints excluded: chain E residue 26 CYS Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 220 THR Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 126 LEU Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 126 ASN Chi-restraints excluded: chain G residue 216 LEU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 75 ILE Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 80 GLU Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 24 LYS Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain K residue 6 GLU Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 62 GLN Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 89 ASP Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 46 THR Chi-restraints excluded: chain N residue 11 MET Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 56 ASP Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 69 ASN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 89 THR Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 15 TYR Chi-restraints excluded: chain P residue 18 LYS Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 60 LEU Chi-restraints excluded: chain P residue 76 VAL Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 107 ILE Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 105 LEU Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 123 ARG Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 115 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 71 GLN Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 120 ARG Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 13 ASP Chi-restraints excluded: chain T residue 16 ASN Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 79 LEU Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 47 THR Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 60 ARG Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 85 TYR Chi-restraints excluded: chain W residue 2 THR Chi-restraints excluded: chain W residue 11 LEU Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain W residue 114 GLU Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 26 GLU Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Z residue 40 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 54 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 19 HIS Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 61 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 36 THR Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 67 HIS Chi-restraints excluded: chain g residue 70 GLN Chi-restraints excluded: chain g residue 92 LEU Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain d residue 6 VAL Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 21 CYS Chi-restraints excluded: chain d residue 31 ILE Chi-restraints excluded: chain d residue 37 ASN Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 24 ARG Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 33 GLN Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain j residue 26 GLN Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 42 ILE Chi-restraints excluded: chain j residue 46 ILE Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 96 ILE Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 256 THR Chi-restraints excluded: chain m residue 65 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 240 optimal weight: 1.9990 chunk 642 optimal weight: 6.9990 chunk 141 optimal weight: 10.0000 chunk 418 optimal weight: 10.0000 chunk 176 optimal weight: 10.0000 chunk 714 optimal weight: 50.0000 chunk 592 optimal weight: 20.0000 chunk 330 optimal weight: 7.9990 chunk 59 optimal weight: 10.0000 chunk 236 optimal weight: 4.9990 chunk 374 optimal weight: 9.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 118 GLN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN D 165 ASN ** E 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 124 HIS ** J 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 62 GLN M 31 HIS ** N 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 62 GLN ** P 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 82 ASN ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 100 GLN ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 75 ASN T 64 HIS U 87 HIS ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 42 GLN W 92 ASN ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 113 ASN ** Z 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 274 ASN i 60 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8384 moved from start: 0.4620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 89066 Z= 0.327 Angle : 0.766 13.749 129357 Z= 0.387 Chirality : 0.042 0.389 16167 Planarity : 0.006 0.155 9565 Dihedral : 25.814 179.914 35371 Min Nonbonded Distance : 1.731 Molprobity Statistics. All-atom Clashscore : 25.68 Ramachandran Plot: Outliers : 1.76 % Allowed : 11.32 % Favored : 86.92 % Rotamer: Outliers : 7.99 % Allowed : 28.85 % Favored : 63.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 0.46 % 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: -1.82 (0.11), residues: 5581 helix: 0.98 (0.13), residues: 1704 sheet: -1.36 (0.16), residues: 962 loop : -2.62 (0.11), residues: 2915 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP C 235 HIS 0.012 0.002 HIS P 128 PHE 0.084 0.002 PHE C 220 TYR 0.050 0.002 TYR W 101 ARG 0.009 0.001 ARG B 115 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1271 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 911 time to evaluate : 4.920 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 117 GLU cc_start: 0.9194 (tm-30) cc_final: 0.8362 (tm-30) REVERT: A 168 HIS cc_start: 0.9056 (m-70) cc_final: 0.8570 (p-80) REVERT: A 174 TRP cc_start: 0.8759 (m100) cc_final: 0.7809 (m100) REVERT: B 67 GLU cc_start: 0.9170 (OUTLIER) cc_final: 0.8134 (tp30) REVERT: B 103 MET cc_start: 0.9359 (tmt) cc_final: 0.8553 (tmm) REVERT: B 113 MET cc_start: 0.9054 (mmt) cc_final: 0.8561 (tpp) REVERT: B 118 GLN cc_start: 0.9137 (OUTLIER) cc_final: 0.8786 (pp30) REVERT: B 119 THR cc_start: 0.9367 (m) cc_final: 0.9079 (p) REVERT: B 142 PHE cc_start: 0.8621 (m-80) cc_final: 0.8214 (m-80) REVERT: B 171 ILE cc_start: 0.8826 (OUTLIER) cc_final: 0.8537 (tp) REVERT: B 183 GLN cc_start: 0.9537 (mm-40) cc_final: 0.9213 (mp10) REVERT: B 191 GLU cc_start: 0.9095 (pt0) cc_final: 0.8604 (pp20) REVERT: B 198 GLU cc_start: 0.9090 (OUTLIER) cc_final: 0.8603 (tp30) REVERT: C 87 ASN cc_start: 0.8979 (t0) cc_final: 0.8586 (t0) REVERT: C 94 GLN cc_start: 0.8718 (tt0) cc_final: 0.8480 (mt0) REVERT: C 131 ARG cc_start: 0.9293 (ttp-110) cc_final: 0.8729 (mtt-85) REVERT: C 189 VAL cc_start: 0.9622 (t) cc_final: 0.9184 (t) REVERT: C 193 MET cc_start: 0.9374 (mmm) cc_final: 0.9050 (mmm) REVERT: C 236 GLU cc_start: 0.8999 (tt0) cc_final: 0.8777 (pp20) REVERT: D 62 ASN cc_start: 0.6897 (m-40) cc_final: 0.6426 (t0) REVERT: D 113 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.7962 (mt) REVERT: D 154 ASP cc_start: 0.8919 (m-30) cc_final: 0.8633 (m-30) REVERT: D 162 GLN cc_start: 0.9281 (mm110) cc_final: 0.9078 (mt0) REVERT: D 169 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8462 (mm-30) REVERT: D 173 ARG cc_start: 0.8212 (OUTLIER) cc_final: 0.7805 (mmm-85) REVERT: D 174 HIS cc_start: 0.8881 (OUTLIER) cc_final: 0.8425 (p90) REVERT: D 212 LYS cc_start: 0.7714 (OUTLIER) cc_final: 0.7062 (tptt) REVERT: D 214 GLU cc_start: 0.6322 (OUTLIER) cc_final: 0.6094 (pm20) REVERT: E 26 CYS cc_start: 0.8969 (OUTLIER) cc_final: 0.8139 (t) REVERT: E 27 TYR cc_start: 0.9316 (m-80) cc_final: 0.9019 (m-10) REVERT: E 57 ASN cc_start: 0.9441 (m-40) cc_final: 0.9066 (m-40) REVERT: E 86 PHE cc_start: 0.9149 (t80) cc_final: 0.8688 (t80) REVERT: E 87 MET cc_start: 0.9135 (mmp) cc_final: 0.8270 (mmm) REVERT: E 88 ASP cc_start: 0.9057 (p0) cc_final: 0.8721 (p0) REVERT: E 104 ASP cc_start: 0.9265 (t0) cc_final: 0.8965 (t0) REVERT: E 206 ASP cc_start: 0.9203 (OUTLIER) cc_final: 0.8743 (p0) REVERT: E 207 LEU cc_start: 0.9372 (mt) cc_final: 0.9062 (mm) REVERT: E 226 PHE cc_start: 0.8686 (t80) cc_final: 0.8374 (t80) REVERT: E 240 LYS cc_start: 0.9153 (mttt) cc_final: 0.8567 (ptmm) REVERT: F 36 GLN cc_start: 0.8313 (mt0) cc_final: 0.7843 (mm110) REVERT: F 50 PHE cc_start: 0.8487 (OUTLIER) cc_final: 0.7660 (t80) REVERT: F 62 ASP cc_start: 0.8426 (m-30) cc_final: 0.8124 (m-30) REVERT: F 101 MET cc_start: 0.8751 (mmm) cc_final: 0.8436 (mmm) REVERT: F 179 ILE cc_start: 0.9387 (OUTLIER) cc_final: 0.9150 (mp) REVERT: F 183 GLU cc_start: 0.9382 (tt0) cc_final: 0.9106 (pp20) REVERT: G 27 PHE cc_start: 0.9545 (m-80) cc_final: 0.8969 (m-80) REVERT: G 28 TYR cc_start: 0.8885 (m-80) cc_final: 0.8307 (m-80) REVERT: G 89 ASN cc_start: 0.9298 (m110) cc_final: 0.9037 (m110) REVERT: G 101 ILE cc_start: 0.8914 (mt) cc_final: 0.8706 (tp) REVERT: H 43 PHE cc_start: 0.8781 (m-80) cc_final: 0.8303 (m-80) REVERT: H 75 ILE cc_start: 0.8851 (OUTLIER) cc_final: 0.8529 (tp) REVERT: H 77 LEU cc_start: 0.9713 (OUTLIER) cc_final: 0.9280 (pp) REVERT: H 101 LYS cc_start: 0.8900 (ttpt) cc_final: 0.8656 (ptmt) REVERT: H 169 PHE cc_start: 0.8843 (m-10) cc_final: 0.8543 (m-10) REVERT: I 44 HIS cc_start: 0.7652 (m-70) cc_final: 0.7380 (m-70) REVERT: I 53 GLN cc_start: 0.9045 (OUTLIER) cc_final: 0.8663 (pp30) REVERT: I 170 ILE cc_start: 0.9023 (OUTLIER) cc_final: 0.8700 (pp) REVERT: I 173 ARG cc_start: 0.9088 (OUTLIER) cc_final: 0.8472 (mtp85) REVERT: I 192 PHE cc_start: 0.9025 (m-80) cc_final: 0.8724 (t80) REVERT: J 25 ASP cc_start: 0.9258 (m-30) cc_final: 0.8899 (t0) REVERT: J 41 GLU cc_start: 0.9400 (mt-10) cc_final: 0.8816 (mm-30) REVERT: J 48 GLN cc_start: 0.9352 (tm-30) cc_final: 0.9000 (tm-30) REVERT: J 52 ILE cc_start: 0.9369 (mt) cc_final: 0.9064 (mm) REVERT: J 100 LYS cc_start: 0.9493 (mttt) cc_final: 0.9048 (mmmt) REVERT: J 156 ILE cc_start: 0.9566 (mm) cc_final: 0.9168 (mm) REVERT: J 157 ASP cc_start: 0.9101 (t70) cc_final: 0.8644 (m-30) REVERT: K 6 GLU cc_start: 0.9013 (OUTLIER) cc_final: 0.8698 (pm20) REVERT: K 7 ASP cc_start: 0.9334 (m-30) cc_final: 0.8707 (m-30) REVERT: K 9 LYS cc_start: 0.9354 (tptt) cc_final: 0.9088 (tppt) REVERT: K 33 GLU cc_start: 0.9169 (mt-10) cc_final: 0.8668 (pm20) REVERT: K 62 GLN cc_start: 0.9302 (OUTLIER) cc_final: 0.9028 (pm20) REVERT: K 85 HIS cc_start: 0.7577 (m-70) cc_final: 0.7333 (m90) REVERT: L 55 ASP cc_start: 0.7897 (t0) cc_final: 0.7635 (t0) REVERT: L 61 THR cc_start: 0.9267 (p) cc_final: 0.8857 (t) REVERT: L 77 SER cc_start: 0.8884 (m) cc_final: 0.8500 (t) REVERT: L 79 ARG cc_start: 0.8565 (tpp80) cc_final: 0.8325 (tpm170) REVERT: L 80 MET cc_start: 0.7843 (mpp) cc_final: 0.7224 (mmm) REVERT: L 91 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9014 (mt) REVERT: L 101 GLU cc_start: 0.8055 (tp30) cc_final: 0.7784 (tp30) REVERT: L 106 ASN cc_start: 0.8705 (m-40) cc_final: 0.8386 (m110) REVERT: M 43 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8635 (mttt) REVERT: M 76 ASN cc_start: 0.7050 (m110) cc_final: 0.6845 (t0) REVERT: N 25 TRP cc_start: 0.8803 (p90) cc_final: 0.8152 (p90) REVERT: N 83 GLU cc_start: 0.8722 (tm-30) cc_final: 0.8422 (tm-30) REVERT: N 119 GLU cc_start: 0.9490 (mt-10) cc_final: 0.9202 (mt-10) REVERT: N 140 LYS cc_start: 0.9050 (OUTLIER) cc_final: 0.8748 (ttpp) REVERT: O 33 LEU cc_start: 0.9270 (mt) cc_final: 0.9045 (mt) REVERT: O 47 LYS cc_start: 0.9268 (OUTLIER) cc_final: 0.8882 (mptt) REVERT: O 61 MET cc_start: 0.8961 (ttp) cc_final: 0.7699 (mmt) REVERT: O 82 LYS cc_start: 0.8481 (mmmt) cc_final: 0.7908 (mmmt) REVERT: O 116 GLU cc_start: 0.7896 (tm-30) cc_final: 0.7138 (tm-30) REVERT: O 118 VAL cc_start: 0.8658 (t) cc_final: 0.8286 (t) REVERT: P 18 LYS cc_start: 0.8750 (OUTLIER) cc_final: 0.8445 (mmmm) REVERT: P 83 MET cc_start: 0.8912 (tpp) cc_final: 0.8678 (tpp) REVERT: P 84 ILE cc_start: 0.8866 (OUTLIER) cc_final: 0.8643 (pp) REVERT: P 88 GLU cc_start: 0.9191 (mt-10) cc_final: 0.8725 (mp0) REVERT: P 127 ARG cc_start: 0.9130 (mmp-170) cc_final: 0.8804 (tpt90) REVERT: Q 10 PHE cc_start: 0.8764 (p90) cc_final: 0.8456 (p90) REVERT: Q 45 ARG cc_start: 0.9050 (mtm180) cc_final: 0.8716 (mtm180) REVERT: Q 49 TYR cc_start: 0.8517 (m-10) cc_final: 0.8010 (m-10) REVERT: Q 77 GLN cc_start: 0.9080 (mm-40) cc_final: 0.8695 (mm-40) REVERT: Q 92 TYR cc_start: 0.9222 (t80) cc_final: 0.8893 (t80) REVERT: Q 103 ASN cc_start: 0.9372 (m110) cc_final: 0.9156 (m110) REVERT: Q 123 ARG cc_start: 0.9250 (OUTLIER) cc_final: 0.8704 (ttm-80) REVERT: Q 135 ARG cc_start: 0.9185 (mmt90) cc_final: 0.8910 (mmm-85) REVERT: R 19 LYS cc_start: 0.9476 (mttt) cc_final: 0.9251 (mmmm) REVERT: R 49 LYS cc_start: 0.9545 (mtmt) cc_final: 0.9177 (mmmm) REVERT: R 80 ARG cc_start: 0.9368 (tpm170) cc_final: 0.9126 (mmm-85) REVERT: S 80 LYS cc_start: 0.8859 (tttt) cc_final: 0.8550 (mmtm) REVERT: S 84 TRP cc_start: 0.7715 (m100) cc_final: 0.6591 (m100) REVERT: S 98 TYR cc_start: 0.7908 (m-80) cc_final: 0.7478 (m-80) REVERT: S 120 ARG cc_start: 0.8452 (OUTLIER) cc_final: 0.8174 (mmt180) REVERT: S 139 LYS cc_start: 0.8499 (tttt) cc_final: 0.8126 (mtpt) REVERT: T 16 ASN cc_start: 0.9103 (OUTLIER) cc_final: 0.8845 (p0) REVERT: T 70 GLN cc_start: 0.8473 (mm-40) cc_final: 0.7949 (mm-40) REVERT: T 76 LEU cc_start: 0.9689 (OUTLIER) cc_final: 0.9383 (tp) REVERT: T 78 LYS cc_start: 0.9469 (ttmp) cc_final: 0.8952 (ttpp) REVERT: T 80 TYR cc_start: 0.8382 (m-10) cc_final: 0.8143 (m-10) REVERT: T 91 HIS cc_start: 0.8849 (OUTLIER) cc_final: 0.7160 (p-80) REVERT: T 95 ASP cc_start: 0.9036 (m-30) cc_final: 0.8306 (m-30) REVERT: T 106 GLN cc_start: 0.9040 (mm-40) cc_final: 0.8791 (mm-40) REVERT: T 116 ILE cc_start: 0.9041 (pt) cc_final: 0.8796 (mt) REVERT: U 64 LYS cc_start: 0.9134 (mttt) cc_final: 0.8919 (mttt) REVERT: U 113 ASP cc_start: 0.9211 (t70) cc_final: 0.8229 (p0) REVERT: V 1 MET cc_start: 0.8862 (tpp) cc_final: 0.8315 (tpp) REVERT: V 2 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7924 (mm-30) REVERT: V 5 LYS cc_start: 0.8259 (tttt) cc_final: 0.7833 (mttm) REVERT: V 25 LYS cc_start: 0.8726 (mtpm) cc_final: 0.8484 (mmmt) REVERT: V 80 LYS cc_start: 0.9026 (ttmt) cc_final: 0.8634 (tmtt) REVERT: V 85 TYR cc_start: 0.9250 (OUTLIER) cc_final: 0.8934 (t80) REVERT: W 11 LEU cc_start: 0.9715 (mm) cc_final: 0.8709 (mt) REVERT: W 15 ASN cc_start: 0.9184 (m-40) cc_final: 0.8680 (m110) REVERT: W 34 ILE cc_start: 0.9572 (mp) cc_final: 0.9254 (tp) REVERT: W 72 CYS cc_start: 0.9159 (p) cc_final: 0.8018 (p) REVERT: W 80 ASN cc_start: 0.9500 (m-40) cc_final: 0.9136 (m-40) REVERT: W 104 LEU cc_start: 0.9448 (mt) cc_final: 0.8903 (mp) REVERT: W 111 MET cc_start: 0.9176 (pmm) cc_final: 0.8364 (pmm) REVERT: W 128 PHE cc_start: 0.9347 (p90) cc_final: 0.8657 (p90) REVERT: X 22 ASN cc_start: 0.9274 (m-40) cc_final: 0.8670 (t0) REVERT: X 26 GLU cc_start: 0.8986 (OUTLIER) cc_final: 0.8422 (mp0) REVERT: X 38 PHE cc_start: 0.9115 (m-80) cc_final: 0.8850 (m-10) REVERT: X 52 ILE cc_start: 0.9388 (pt) cc_final: 0.9130 (mm) REVERT: X 55 GLU cc_start: 0.9027 (mp0) cc_final: 0.8581 (mp0) REVERT: X 69 ARG cc_start: 0.9002 (OUTLIER) cc_final: 0.7973 (mpt-90) REVERT: X 79 ASN cc_start: 0.9186 (m-40) cc_final: 0.8863 (m-40) REVERT: X 98 GLU cc_start: 0.8691 (mm-30) cc_final: 0.8031 (tp30) REVERT: X 110 LYS cc_start: 0.9294 (mttt) cc_final: 0.8772 (mmmm) REVERT: Y 24 VAL cc_start: 0.9102 (t) cc_final: 0.8838 (t) REVERT: Y 26 ASP cc_start: 0.8585 (m-30) cc_final: 0.8128 (m-30) REVERT: Y 42 GLU cc_start: 0.9295 (tp30) cc_final: 0.8812 (mt-10) REVERT: Y 58 PHE cc_start: 0.9338 (p90) cc_final: 0.8761 (p90) REVERT: Y 63 GLN cc_start: 0.8998 (tt0) cc_final: 0.8606 (tt0) REVERT: Z 51 MET cc_start: 0.8315 (mmm) cc_final: 0.8063 (mmm) REVERT: Z 75 LEU cc_start: 0.8519 (tp) cc_final: 0.8106 (tp) REVERT: Z 97 LYS cc_start: 0.8142 (mtpt) cc_final: 0.7563 (tttt) REVERT: a 12 LYS cc_start: 0.8458 (ptpt) cc_final: 0.8054 (ptpp) REVERT: a 13 LYS cc_start: 0.8986 (mtpp) cc_final: 0.8591 (mtpp) REVERT: a 42 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.8086 (ptm160) REVERT: a 59 TYR cc_start: 0.9150 (m-80) cc_final: 0.8422 (m-10) REVERT: a 68 TYR cc_start: 0.8692 (m-80) cc_final: 0.8224 (m-80) REVERT: a 77 CYS cc_start: 0.7655 (m) cc_final: 0.7371 (m) REVERT: a 91 ASP cc_start: 0.9274 (m-30) cc_final: 0.8772 (m-30) REVERT: b 2 VAL cc_start: 0.8963 (t) cc_final: 0.8653 (p) REVERT: b 5 GLN cc_start: 0.8760 (pm20) cc_final: 0.8323 (pm20) REVERT: b 51 GLN cc_start: 0.9427 (mt0) cc_final: 0.9129 (tt0) REVERT: b 55 THR cc_start: 0.8788 (p) cc_final: 0.8473 (t) REVERT: c 11 LYS cc_start: 0.8580 (ttmt) cc_final: 0.8027 (ttpp) REVERT: c 14 LYS cc_start: 0.9114 (mptm) cc_final: 0.8884 (mmtp) REVERT: c 31 GLU cc_start: 0.8629 (pt0) cc_final: 0.7970 (pm20) REVERT: c 35 ASP cc_start: 0.8988 (m-30) cc_final: 0.8353 (t0) REVERT: c 60 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7441 (mt-10) REVERT: f 120 GLU cc_start: 0.9192 (pm20) cc_final: 0.8847 (mp0) REVERT: f 129 PHE cc_start: 0.6742 (OUTLIER) cc_final: 0.6149 (m-80) REVERT: g 77 ASP cc_start: 0.8528 (m-30) cc_final: 0.8089 (p0) REVERT: g 111 VAL cc_start: 0.9346 (OUTLIER) cc_final: 0.9096 (m) REVERT: g 112 LEU cc_start: 0.9369 (mp) cc_final: 0.9129 (mp) REVERT: g 116 ILE cc_start: 0.8303 (OUTLIER) cc_final: 0.8045 (mm) REVERT: g 205 TYR cc_start: 0.8786 (m-80) cc_final: 0.8346 (m-80) REVERT: g 234 HIS cc_start: 0.8782 (t-90) cc_final: 0.8528 (t-90) REVERT: g 309 PHE cc_start: 0.8642 (m-80) cc_final: 0.8089 (m-80) REVERT: d 16 LYS cc_start: 0.9070 (mmmt) cc_final: 0.8862 (mmmt) REVERT: d 20 GLN cc_start: 0.8816 (OUTLIER) cc_final: 0.8541 (tp-100) REVERT: d 54 LYS cc_start: 0.9377 (mmtt) cc_final: 0.8955 (mmmm) REVERT: e 23 LYS cc_start: 0.7439 (mmtt) cc_final: 0.7206 (mmtm) REVERT: e 25 GLU cc_start: 0.8735 (tt0) cc_final: 0.8386 (tm-30) REVERT: h 1 MET cc_start: 0.8212 (ttt) cc_final: 0.7630 (ttp) REVERT: h 7 LYS cc_start: 0.7577 (ttmt) cc_final: 0.7305 (ttpt) REVERT: h 8 LYS cc_start: 0.8552 (ttmp) cc_final: 0.8183 (tttt) REVERT: i 25 GLU cc_start: 0.8354 (tt0) cc_final: 0.7605 (tm-30) REVERT: i 34 GLU cc_start: 0.8530 (pt0) cc_final: 0.7839 (pt0) REVERT: i 42 LEU cc_start: 0.8777 (mt) cc_final: 0.8370 (mp) REVERT: i 50 SER cc_start: 0.9010 (t) cc_final: 0.8705 (m) REVERT: i 60 HIS cc_start: 0.8333 (OUTLIER) cc_final: 0.7524 (t-170) REVERT: i 64 LYS cc_start: 0.9280 (tttt) cc_final: 0.8674 (ptpt) REVERT: i 66 ARG cc_start: 0.8503 (ttm110) cc_final: 0.8290 (ttm110) REVERT: i 68 LYS cc_start: 0.8488 (tttt) cc_final: 0.7885 (mttp) REVERT: i 87 ASP cc_start: 0.9237 (m-30) cc_final: 0.8790 (t70) REVERT: i 93 HIS cc_start: 0.8675 (t70) cc_final: 0.7807 (t70) REVERT: i 101 ARG cc_start: 0.9175 (ttm-80) cc_final: 0.8406 (tpm170) REVERT: i 106 GLN cc_start: 0.8500 (mt0) cc_final: 0.8185 (mt0) REVERT: j 30 MET cc_start: 0.4266 (mtt) cc_final: 0.2832 (mtt) REVERT: j 45 MET cc_start: 0.5563 (pmt) cc_final: 0.3070 (mmm) REVERT: j 47 LEU cc_start: 0.4876 (OUTLIER) cc_final: 0.4607 (pp) REVERT: j 102 TYR cc_start: 0.4186 (t80) cc_final: 0.2907 (t80) REVERT: m 59 LYS cc_start: 0.7974 (ttmm) cc_final: 0.7487 (tttp) REVERT: m 65 ASN cc_start: 0.7479 (OUTLIER) cc_final: 0.6775 (m-40) outliers start: 360 outliers final: 259 residues processed: 1169 average time/residue: 0.8098 time to fit residues: 1606.0182 Evaluate side-chains 1163 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 861 time to evaluate : 4.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 25 THR Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 67 GLU Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain B residue 118 GLN Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 171 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 41 VAL Chi-restraints excluded: chain D residue 84 ILE Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain D residue 134 CYS Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 149 SER Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 168 ILE Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain D residue 214 GLU Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 26 CYS Chi-restraints excluded: chain E residue 44 LEU Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 148 ARG Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 206 ASP Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 217 THR Chi-restraints excluded: chain E residue 261 LEU Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 126 LEU Chi-restraints excluded: chain F residue 179 ILE Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 126 ASN Chi-restraints excluded: chain G residue 216 LEU Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 11 GLN Chi-restraints excluded: chain H residue 75 ILE Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 80 GLU Chi-restraints excluded: chain H residue 87 ASP Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain H residue 147 ASN Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 24 LYS Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 101 ILE Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 170 ILE Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 71 PHE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 104 PHE Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 174 ARG Chi-restraints excluded: chain K residue 6 GLU Chi-restraints excluded: chain K residue 28 ASN Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 62 GLN Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 87 ARG Chi-restraints excluded: chain L residue 89 ASP Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 146 THR Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 46 THR Chi-restraints excluded: chain N residue 11 MET Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 67 THR Chi-restraints excluded: chain N residue 69 ASN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 89 THR Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 107 ARG Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 15 TYR Chi-restraints excluded: chain P residue 18 LYS Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 57 MET Chi-restraints excluded: chain P residue 76 VAL Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 107 ILE Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 63 ILE Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 100 GLN Chi-restraints excluded: chain Q residue 105 LEU Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 123 ARG Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 95 HIS Chi-restraints excluded: chain R residue 115 LEU Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 71 GLN Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 120 ARG Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 13 ASP Chi-restraints excluded: chain T residue 16 ASN Chi-restraints excluded: chain T residue 67 LEU Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 79 LEU Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 47 THR Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 87 HIS Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 2 GLU Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 32 VAL Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 60 ARG Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 85 TYR Chi-restraints excluded: chain W residue 2 THR Chi-restraints excluded: chain W residue 20 THR Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 92 ASN Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 26 GLU Chi-restraints excluded: chain X residue 27 THR Chi-restraints excluded: chain X residue 28 THR Chi-restraints excluded: chain X residue 36 THR Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 12 VAL Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 113 ASN Chi-restraints excluded: chain Z residue 40 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 78 VAL Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 54 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 19 HIS Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 61 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 36 THR Chi-restraints excluded: chain c residue 41 VAL Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 129 PHE Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 57 VAL Chi-restraints excluded: chain g residue 67 HIS Chi-restraints excluded: chain g residue 70 GLN Chi-restraints excluded: chain g residue 92 LEU Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain d residue 6 VAL Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 21 CYS Chi-restraints excluded: chain d residue 37 ASN Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 60 HIS Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 96 ASN Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 96 ILE Chi-restraints excluded: chain j residue 142 TYR Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 174 SER Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 256 THR Chi-restraints excluded: chain m residue 65 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 688 optimal weight: 2.9990 chunk 80 optimal weight: 20.0000 chunk 406 optimal weight: 0.9990 chunk 521 optimal weight: 6.9990 chunk 404 optimal weight: 0.0270 chunk 601 optimal weight: 30.0000 chunk 398 optimal weight: 1.9990 chunk 711 optimal weight: 0.7980 chunk 445 optimal weight: 1.9990 chunk 433 optimal weight: 9.9990 chunk 328 optimal weight: 5.9990 overall best weight: 1.1644 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 118 GLN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 232 HIS ** C 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 59 GLN ** I 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 36 GLN N 58 HIS N 62 GLN ** P 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 75 ASN S 87 ASN S 99 HIS T 48 GLN ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 29 HIS W 42 GLN W 92 ASN ** Z 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 60 HIS j 26 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8303 moved from start: 0.4741 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 89066 Z= 0.169 Angle : 0.697 14.563 129357 Z= 0.349 Chirality : 0.039 0.396 16167 Planarity : 0.005 0.155 9565 Dihedral : 25.622 180.000 35367 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 19.13 Ramachandran Plot: Outliers : 1.68 % Allowed : 9.60 % Favored : 88.71 % Rotamer: Outliers : 6.15 % Allowed : 30.89 % Favored : 62.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 0.92 % 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: -1.65 (0.11), residues: 5581 helix: 1.07 (0.13), residues: 1711 sheet: -1.18 (0.17), residues: 949 loop : -2.52 (0.11), residues: 2921 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP C 235 HIS 0.012 0.001 HIS P 128 PHE 0.056 0.002 PHE C 220 TYR 0.043 0.002 TYR K 79 ARG 0.010 0.000 ARG I 18 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1293 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1016 time to evaluate : 4.840 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 117 GLU cc_start: 0.9066 (tm-30) cc_final: 0.8246 (tm-30) REVERT: A 123 VAL cc_start: 0.9450 (t) cc_final: 0.9131 (p) REVERT: A 146 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8544 (mt) REVERT: A 168 HIS cc_start: 0.8991 (m-70) cc_final: 0.8576 (p-80) REVERT: A 174 TRP cc_start: 0.8668 (m100) cc_final: 0.7484 (m100) REVERT: B 103 MET cc_start: 0.9286 (tmt) cc_final: 0.8700 (tmt) REVERT: B 118 GLN cc_start: 0.8946 (OUTLIER) cc_final: 0.8315 (pp30) REVERT: B 119 THR cc_start: 0.9434 (m) cc_final: 0.9137 (p) REVERT: B 122 GLU cc_start: 0.8786 (mp0) cc_final: 0.8079 (pm20) REVERT: B 183 GLN cc_start: 0.9462 (mm-40) cc_final: 0.9172 (mp10) REVERT: B 191 GLU cc_start: 0.9062 (pt0) cc_final: 0.8554 (pp20) REVERT: B 198 GLU cc_start: 0.9021 (OUTLIER) cc_final: 0.8558 (tp30) REVERT: C 48 ARG cc_start: 0.8642 (OUTLIER) cc_final: 0.7931 (mtm180) REVERT: C 82 LYS cc_start: 0.9252 (mptt) cc_final: 0.9051 (mttm) REVERT: C 87 ASN cc_start: 0.8845 (t0) cc_final: 0.8408 (t0) REVERT: C 92 GLN cc_start: 0.9330 (mp10) cc_final: 0.8984 (mp10) REVERT: C 93 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8181 (ptmt) REVERT: C 131 ARG cc_start: 0.9277 (ttp-110) cc_final: 0.8772 (mtt-85) REVERT: C 181 SER cc_start: 0.9553 (m) cc_final: 0.9341 (t) REVERT: C 189 VAL cc_start: 0.9551 (t) cc_final: 0.8984 (t) REVERT: C 193 MET cc_start: 0.9273 (mmm) cc_final: 0.8800 (mmm) REVERT: C 236 GLU cc_start: 0.9024 (tt0) cc_final: 0.8789 (pp20) REVERT: D 62 ASN cc_start: 0.6868 (m-40) cc_final: 0.6411 (t0) REVERT: D 105 MET cc_start: 0.9320 (mmm) cc_final: 0.8653 (mmm) REVERT: D 113 LEU cc_start: 0.8427 (OUTLIER) cc_final: 0.7994 (mt) REVERT: D 154 ASP cc_start: 0.8869 (m-30) cc_final: 0.8560 (m-30) REVERT: D 162 GLN cc_start: 0.9328 (mm110) cc_final: 0.9041 (mp10) REVERT: D 169 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8445 (mm-30) REVERT: D 173 ARG cc_start: 0.8069 (OUTLIER) cc_final: 0.7571 (mmp80) REVERT: D 174 HIS cc_start: 0.8782 (OUTLIER) cc_final: 0.8428 (p90) REVERT: D 212 LYS cc_start: 0.7771 (OUTLIER) cc_final: 0.7146 (tptt) REVERT: E 19 MET cc_start: 0.8576 (mpp) cc_final: 0.8279 (mtm) REVERT: E 26 CYS cc_start: 0.8825 (OUTLIER) cc_final: 0.7980 (t) REVERT: E 27 TYR cc_start: 0.9267 (m-80) cc_final: 0.8967 (m-10) REVERT: E 57 ASN cc_start: 0.9483 (m-40) cc_final: 0.9171 (m-40) REVERT: E 86 PHE cc_start: 0.9175 (t80) cc_final: 0.8811 (t80) REVERT: E 87 MET cc_start: 0.9025 (mmp) cc_final: 0.8143 (mmm) REVERT: E 104 ASP cc_start: 0.9183 (t0) cc_final: 0.8901 (t0) REVERT: E 131 LEU cc_start: 0.8946 (mt) cc_final: 0.8467 (mp) REVERT: E 206 ASP cc_start: 0.9213 (OUTLIER) cc_final: 0.8735 (p0) REVERT: E 207 LEU cc_start: 0.9268 (mt) cc_final: 0.8934 (mm) REVERT: E 226 PHE cc_start: 0.8555 (t80) cc_final: 0.8264 (t80) REVERT: E 240 LYS cc_start: 0.8959 (mttt) cc_final: 0.8174 (ptmm) REVERT: E 252 ARG cc_start: 0.8801 (mtt180) cc_final: 0.8594 (ptp-170) REVERT: F 36 GLN cc_start: 0.8337 (mt0) cc_final: 0.7970 (mm110) REVERT: F 50 PHE cc_start: 0.8239 (OUTLIER) cc_final: 0.7537 (t80) REVERT: F 62 ASP cc_start: 0.8273 (m-30) cc_final: 0.8033 (m-30) REVERT: F 101 MET cc_start: 0.8568 (mmm) cc_final: 0.8220 (mmm) REVERT: F 183 GLU cc_start: 0.9412 (tt0) cc_final: 0.9194 (pp20) REVERT: F 221 ARG cc_start: 0.7834 (OUTLIER) cc_final: 0.7509 (mtm-85) REVERT: G 27 PHE cc_start: 0.9493 (m-80) cc_final: 0.8871 (m-80) REVERT: G 28 TYR cc_start: 0.8877 (m-80) cc_final: 0.8428 (m-80) REVERT: G 89 ASN cc_start: 0.9282 (m110) cc_final: 0.9022 (m-40) REVERT: H 9 LEU cc_start: 0.5514 (OUTLIER) cc_final: 0.4949 (tt) REVERT: H 43 PHE cc_start: 0.8804 (m-80) cc_final: 0.8370 (m-80) REVERT: H 75 ILE cc_start: 0.8977 (OUTLIER) cc_final: 0.8628 (tp) REVERT: H 77 LEU cc_start: 0.9696 (OUTLIER) cc_final: 0.9287 (pp) REVERT: H 116 ARG cc_start: 0.8422 (OUTLIER) cc_final: 0.7632 (mpt180) REVERT: H 169 PHE cc_start: 0.8780 (m-10) cc_final: 0.8481 (m-10) REVERT: I 44 HIS cc_start: 0.7556 (m-70) cc_final: 0.7291 (m-70) REVERT: I 53 GLN cc_start: 0.9035 (OUTLIER) cc_final: 0.8705 (pp30) REVERT: I 173 ARG cc_start: 0.9106 (OUTLIER) cc_final: 0.8599 (mtt180) REVERT: I 189 GLU cc_start: 0.8642 (pm20) cc_final: 0.8400 (pm20) REVERT: J 25 ASP cc_start: 0.9128 (m-30) cc_final: 0.8826 (t0) REVERT: J 34 TYR cc_start: 0.8557 (m-80) cc_final: 0.7817 (m-10) REVERT: J 48 GLN cc_start: 0.9348 (tm-30) cc_final: 0.8982 (tm-30) REVERT: J 52 ILE cc_start: 0.9468 (mt) cc_final: 0.9166 (mm) REVERT: J 100 LYS cc_start: 0.9472 (mttt) cc_final: 0.9006 (mmmt) REVERT: J 102 GLU cc_start: 0.8949 (tt0) cc_final: 0.7696 (tm-30) REVERT: J 104 PHE cc_start: 0.9014 (OUTLIER) cc_final: 0.8678 (m-10) REVERT: J 106 GLU cc_start: 0.9424 (mm-30) cc_final: 0.9125 (mm-30) REVERT: J 149 ARG cc_start: 0.6510 (OUTLIER) cc_final: 0.5460 (ptt180) REVERT: J 156 ILE cc_start: 0.9530 (mm) cc_final: 0.9123 (mm) REVERT: J 157 ASP cc_start: 0.8995 (t70) cc_final: 0.8509 (m-30) REVERT: K 6 GLU cc_start: 0.8979 (OUTLIER) cc_final: 0.8670 (pm20) REVERT: K 7 ASP cc_start: 0.9281 (m-30) cc_final: 0.8520 (m-30) REVERT: K 9 LYS cc_start: 0.9289 (tptt) cc_final: 0.9029 (tppt) REVERT: K 33 GLU cc_start: 0.9006 (mt-10) cc_final: 0.8495 (pm20) REVERT: K 85 HIS cc_start: 0.7203 (m-70) cc_final: 0.6993 (m90) REVERT: L 8 GLN cc_start: 0.9471 (OUTLIER) cc_final: 0.9231 (tp40) REVERT: L 14 GLN cc_start: 0.8161 (mp10) cc_final: 0.7752 (mp10) REVERT: L 18 HIS cc_start: 0.8662 (t-90) cc_final: 0.8122 (t-90) REVERT: L 55 ASP cc_start: 0.7820 (t0) cc_final: 0.7537 (t0) REVERT: L 61 THR cc_start: 0.9191 (p) cc_final: 0.8754 (t) REVERT: L 77 SER cc_start: 0.8779 (m) cc_final: 0.8353 (t) REVERT: L 80 MET cc_start: 0.7894 (mpp) cc_final: 0.7265 (mmm) REVERT: L 91 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8760 (mt) REVERT: L 101 GLU cc_start: 0.7928 (tp30) cc_final: 0.7671 (tp30) REVERT: L 106 ASN cc_start: 0.8488 (m-40) cc_final: 0.8145 (m110) REVERT: M 43 LYS cc_start: 0.8934 (OUTLIER) cc_final: 0.8611 (mttt) REVERT: N 20 ARG cc_start: 0.8066 (OUTLIER) cc_final: 0.7429 (ptt-90) REVERT: N 25 TRP cc_start: 0.8628 (p90) cc_final: 0.8020 (p90) REVERT: N 49 GLN cc_start: 0.9084 (mt0) cc_final: 0.8637 (mt0) REVERT: N 116 ILE cc_start: 0.9617 (mt) cc_final: 0.9316 (mt) REVERT: N 119 GLU cc_start: 0.9438 (mt-10) cc_final: 0.8964 (mt-10) REVERT: N 140 LYS cc_start: 0.8914 (OUTLIER) cc_final: 0.8584 (tmmt) REVERT: O 33 LEU cc_start: 0.9274 (mt) cc_final: 0.8995 (mt) REVERT: O 47 LYS cc_start: 0.9231 (OUTLIER) cc_final: 0.8794 (mptt) REVERT: O 58 TYR cc_start: 0.8942 (t80) cc_final: 0.8559 (t80) REVERT: O 61 MET cc_start: 0.8957 (ttp) cc_final: 0.7753 (mmt) REVERT: O 82 LYS cc_start: 0.8392 (mmmt) cc_final: 0.8146 (mmmt) REVERT: O 116 GLU cc_start: 0.7959 (tm-30) cc_final: 0.7647 (tm-30) REVERT: O 118 VAL cc_start: 0.8518 (OUTLIER) cc_final: 0.8244 (t) REVERT: O 129 LYS cc_start: 0.9117 (OUTLIER) cc_final: 0.8683 (pttm) REVERT: P 18 LYS cc_start: 0.8737 (OUTLIER) cc_final: 0.8476 (mmmm) REVERT: P 84 ILE cc_start: 0.9036 (OUTLIER) cc_final: 0.8723 (pp) REVERT: P 127 ARG cc_start: 0.9092 (mmp-170) cc_final: 0.8775 (tpm170) REVERT: Q 49 TYR cc_start: 0.8411 (m-10) cc_final: 0.7968 (m-10) REVERT: Q 92 TYR cc_start: 0.9141 (t80) cc_final: 0.8797 (t80) REVERT: Q 103 ASN cc_start: 0.9369 (m110) cc_final: 0.9124 (m110) REVERT: Q 120 ASP cc_start: 0.8125 (t0) cc_final: 0.7698 (t0) REVERT: Q 123 ARG cc_start: 0.9219 (OUTLIER) cc_final: 0.8702 (ttm-80) REVERT: Q 135 ARG cc_start: 0.9135 (mmt90) cc_final: 0.8747 (mmm-85) REVERT: R 19 LYS cc_start: 0.9402 (mttt) cc_final: 0.9162 (mmmm) REVERT: R 49 LYS cc_start: 0.9410 (mtmt) cc_final: 0.9109 (mmmm) REVERT: S 30 TYR cc_start: 0.9515 (m-80) cc_final: 0.9218 (m-80) REVERT: S 80 LYS cc_start: 0.8767 (tttt) cc_final: 0.8496 (mmtm) REVERT: S 98 TYR cc_start: 0.7999 (m-80) cc_final: 0.7528 (m-80) REVERT: S 109 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.9036 (mm) REVERT: S 111 ASP cc_start: 0.9099 (t70) cc_final: 0.8862 (m-30) REVERT: S 120 ARG cc_start: 0.8452 (OUTLIER) cc_final: 0.8140 (mmt180) REVERT: S 139 LYS cc_start: 0.8356 (tttt) cc_final: 0.7890 (mtpt) REVERT: T 12 GLN cc_start: 0.9416 (pm20) cc_final: 0.7774 (tp-100) REVERT: T 16 ASN cc_start: 0.9079 (OUTLIER) cc_final: 0.8584 (p0) REVERT: T 18 TYR cc_start: 0.9124 (t80) cc_final: 0.8889 (t80) REVERT: T 70 GLN cc_start: 0.8420 (mm-40) cc_final: 0.7934 (mm-40) REVERT: T 76 LEU cc_start: 0.9646 (OUTLIER) cc_final: 0.9314 (tp) REVERT: T 78 LYS cc_start: 0.9378 (ttmp) cc_final: 0.8937 (ttpp) REVERT: T 91 HIS cc_start: 0.8799 (OUTLIER) cc_final: 0.7017 (p-80) REVERT: T 95 ASP cc_start: 0.8980 (m-30) cc_final: 0.8189 (m-30) REVERT: T 106 GLN cc_start: 0.8901 (mm-40) cc_final: 0.8632 (mm-40) REVERT: T 116 ILE cc_start: 0.9089 (pt) cc_final: 0.8837 (mt) REVERT: U 64 LYS cc_start: 0.9137 (mttt) cc_final: 0.8636 (pttp) REVERT: U 80 ASP cc_start: 0.8444 (t0) cc_final: 0.8055 (p0) REVERT: U 113 ASP cc_start: 0.9117 (t70) cc_final: 0.8197 (p0) REVERT: V 1 MET cc_start: 0.8786 (tpp) cc_final: 0.8319 (tpp) REVERT: V 5 LYS cc_start: 0.8357 (tttt) cc_final: 0.7672 (mttm) REVERT: V 7 GLN cc_start: 0.8599 (tm-30) cc_final: 0.8302 (tm-30) REVERT: V 80 LYS cc_start: 0.8953 (ttmt) cc_final: 0.8545 (tmtt) REVERT: V 85 TYR cc_start: 0.9202 (OUTLIER) cc_final: 0.8879 (t80) REVERT: W 11 LEU cc_start: 0.9660 (mm) cc_final: 0.8422 (mm) REVERT: W 15 ASN cc_start: 0.9055 (m-40) cc_final: 0.8816 (m110) REVERT: W 27 ILE cc_start: 0.9063 (mm) cc_final: 0.8754 (mm) REVERT: W 72 CYS cc_start: 0.9036 (p) cc_final: 0.7423 (p) REVERT: W 102 VAL cc_start: 0.8509 (OUTLIER) cc_final: 0.8293 (t) REVERT: W 104 LEU cc_start: 0.9335 (mt) cc_final: 0.8772 (mp) REVERT: W 111 MET cc_start: 0.9335 (pmm) cc_final: 0.8577 (pmm) REVERT: X 22 ASN cc_start: 0.9231 (m-40) cc_final: 0.8663 (t0) REVERT: X 55 GLU cc_start: 0.9013 (mp0) cc_final: 0.8636 (mp0) REVERT: X 69 ARG cc_start: 0.8880 (OUTLIER) cc_final: 0.7013 (mpt-90) REVERT: X 79 ASN cc_start: 0.9086 (m-40) cc_final: 0.8776 (m-40) REVERT: X 98 GLU cc_start: 0.8770 (mm-30) cc_final: 0.8112 (tp30) REVERT: X 107 PHE cc_start: 0.8139 (OUTLIER) cc_final: 0.7883 (m-80) REVERT: X 110 LYS cc_start: 0.9313 (mttt) cc_final: 0.8770 (mmmm) REVERT: Y 24 VAL cc_start: 0.9037 (t) cc_final: 0.8752 (t) REVERT: Y 26 ASP cc_start: 0.8486 (m-30) cc_final: 0.7865 (m-30) REVERT: Y 38 ASP cc_start: 0.9286 (p0) cc_final: 0.9065 (p0) REVERT: Y 39 GLU cc_start: 0.8951 (tt0) cc_final: 0.8531 (tt0) REVERT: Y 52 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8489 (ttmm) REVERT: Y 58 PHE cc_start: 0.9318 (p90) cc_final: 0.8676 (p90) REVERT: Y 63 GLN cc_start: 0.9033 (tt0) cc_final: 0.8735 (tt0) REVERT: Y 72 PHE cc_start: 0.9407 (t80) cc_final: 0.8775 (t80) REVERT: Z 51 MET cc_start: 0.8248 (mmm) cc_final: 0.8027 (mmm) REVERT: Z 65 LEU cc_start: 0.8988 (mm) cc_final: 0.8680 (tt) REVERT: Z 75 LEU cc_start: 0.8437 (tp) cc_final: 0.7943 (tp) REVERT: Z 97 LYS cc_start: 0.8040 (mtpt) cc_final: 0.7505 (tttt) REVERT: a 13 LYS cc_start: 0.8902 (mtpp) cc_final: 0.8506 (mtpp) REVERT: a 42 ARG cc_start: 0.8432 (OUTLIER) cc_final: 0.8145 (ptm160) REVERT: a 59 TYR cc_start: 0.9147 (m-80) cc_final: 0.8536 (m-10) REVERT: a 68 TYR cc_start: 0.8573 (m-80) cc_final: 0.8010 (m-80) REVERT: a 77 CYS cc_start: 0.7538 (m) cc_final: 0.7238 (m) REVERT: a 91 ASP cc_start: 0.9246 (m-30) cc_final: 0.8725 (m-30) REVERT: b 2 VAL cc_start: 0.8973 (t) cc_final: 0.8732 (p) REVERT: b 5 GLN cc_start: 0.8871 (pm20) cc_final: 0.8611 (pm20) REVERT: b 51 GLN cc_start: 0.9402 (mt0) cc_final: 0.9142 (tt0) REVERT: b 55 THR cc_start: 0.8826 (p) cc_final: 0.8526 (t) REVERT: c 11 LYS cc_start: 0.8580 (ttmt) cc_final: 0.8143 (ttpp) REVERT: c 29 ARG cc_start: 0.8885 (ttm110) cc_final: 0.8527 (ttm170) REVERT: c 30 VAL cc_start: 0.8949 (m) cc_final: 0.8607 (p) REVERT: c 31 GLU cc_start: 0.8613 (pt0) cc_final: 0.7971 (pm20) REVERT: c 35 ASP cc_start: 0.9001 (m-30) cc_final: 0.8423 (t0) REVERT: c 60 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7507 (mt-10) REVERT: f 120 GLU cc_start: 0.9190 (pm20) cc_final: 0.8828 (mp0) REVERT: f 129 PHE cc_start: 0.6767 (OUTLIER) cc_final: 0.6122 (m-80) REVERT: g 7 MET cc_start: 0.8974 (mmm) cc_final: 0.8291 (tmm) REVERT: g 77 ASP cc_start: 0.8428 (m-30) cc_final: 0.7896 (p0) REVERT: g 116 ILE cc_start: 0.8208 (OUTLIER) cc_final: 0.7996 (mm) REVERT: g 174 PHE cc_start: 0.9381 (p90) cc_final: 0.9004 (p90) REVERT: g 205 TYR cc_start: 0.8676 (m-80) cc_final: 0.8265 (m-80) REVERT: g 234 HIS cc_start: 0.8782 (t-90) cc_final: 0.8504 (t-90) REVERT: g 309 PHE cc_start: 0.8685 (m-80) cc_final: 0.8183 (m-80) REVERT: d 20 GLN cc_start: 0.8683 (OUTLIER) cc_final: 0.8452 (tp-100) REVERT: d 53 TYR cc_start: 0.8924 (m-10) cc_final: 0.8509 (m-10) REVERT: d 54 LYS cc_start: 0.9405 (mmtt) cc_final: 0.9046 (mmtm) REVERT: e 25 GLU cc_start: 0.8727 (tt0) cc_final: 0.8377 (tm-30) REVERT: h 1 MET cc_start: 0.7911 (ttt) cc_final: 0.7599 (ttp) REVERT: h 8 LYS cc_start: 0.8547 (ttmp) cc_final: 0.8167 (tttt) REVERT: i 24 ARG cc_start: 0.8207 (ppt-90) cc_final: 0.7934 (ptt-90) REVERT: i 34 GLU cc_start: 0.8532 (pt0) cc_final: 0.7780 (pt0) REVERT: i 42 LEU cc_start: 0.8799 (mt) cc_final: 0.8072 (mp) REVERT: i 50 SER cc_start: 0.9019 (t) cc_final: 0.8674 (m) REVERT: i 64 LYS cc_start: 0.9290 (tttt) cc_final: 0.8663 (ptpt) REVERT: i 68 LYS cc_start: 0.8407 (tttt) cc_final: 0.7767 (mttp) REVERT: i 87 ASP cc_start: 0.9244 (m-30) cc_final: 0.8711 (t70) REVERT: i 93 HIS cc_start: 0.8593 (t70) cc_final: 0.7791 (t70) REVERT: i 101 ARG cc_start: 0.9131 (ttm-80) cc_final: 0.8374 (tpm170) REVERT: i 106 GLN cc_start: 0.8529 (mt0) cc_final: 0.8145 (mt0) REVERT: j 21 MET cc_start: 0.2190 (mmt) cc_final: 0.1502 (mmm) REVERT: j 30 MET cc_start: 0.4448 (mtt) cc_final: 0.3158 (mtt) REVERT: j 45 MET cc_start: 0.5144 (pmt) cc_final: 0.3081 (mmm) REVERT: j 47 LEU cc_start: 0.5481 (OUTLIER) cc_final: 0.5209 (pp) REVERT: j 102 TYR cc_start: 0.4010 (t80) cc_final: 0.2828 (t80) REVERT: j 127 TYR cc_start: -0.2081 (OUTLIER) cc_final: -0.2424 (t80) REVERT: m 53 ARG cc_start: 0.7524 (mtm110) cc_final: 0.7194 (mtt180) REVERT: m 59 LYS cc_start: 0.8038 (ttmm) cc_final: 0.7649 (tttp) outliers start: 277 outliers final: 174 residues processed: 1209 average time/residue: 0.7958 time to fit residues: 1632.9281 Evaluate side-chains 1152 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 929 time to evaluate : 4.704 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain B residue 118 GLN Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 41 VAL Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 168 ILE Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain E residue 26 CYS Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 206 ASP Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 220 THR Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 126 LEU Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 126 ASN Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 75 ILE Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 80 GLU Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 147 ASN Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 104 PHE Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 174 ARG Chi-restraints excluded: chain K residue 6 GLU Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 8 GLN Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 89 ASP Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 46 THR Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 69 ASN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 107 ARG Chi-restraints excluded: chain O residue 118 VAL Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 15 TYR Chi-restraints excluded: chain P residue 18 LYS Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 56 LEU Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 98 ASP Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 123 ARG Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 95 HIS Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 55 HIS Chi-restraints excluded: chain S residue 71 GLN Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 120 ARG Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 16 ASN Chi-restraints excluded: chain T residue 48 GLN Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 60 THR Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 60 ARG Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 85 TYR Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 52 LYS Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Z residue 40 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 19 HIS Chi-restraints excluded: chain b residue 23 THR Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 41 VAL Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 129 PHE Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 67 HIS Chi-restraints excluded: chain g residue 70 GLN Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain d residue 6 VAL Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 60 HIS Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 127 TYR Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 174 SER Chi-restraints excluded: chain j residue 230 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 440 optimal weight: 8.9990 chunk 284 optimal weight: 0.9990 chunk 424 optimal weight: 10.0000 chunk 214 optimal weight: 9.9990 chunk 139 optimal weight: 10.0000 chunk 137 optimal weight: 20.0000 chunk 452 optimal weight: 10.0000 chunk 484 optimal weight: 0.0980 chunk 351 optimal weight: 9.9990 chunk 66 optimal weight: 30.0000 chunk 559 optimal weight: 9.9990 overall best weight: 6.0188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 74 GLN B 118 GLN B 124 ASN ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 233 ASN ** E 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 GLN ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 62 GLN ** P 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 77 GLN ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 19 ASN S 87 ASN T 106 GLN U 40 ASN ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 67 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8369 moved from start: 0.4988 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 89066 Z= 0.313 Angle : 0.754 13.796 129357 Z= 0.379 Chirality : 0.041 0.354 16167 Planarity : 0.005 0.155 9565 Dihedral : 25.643 179.779 35362 Min Nonbonded Distance : 1.718 Molprobity Statistics. All-atom Clashscore : 25.22 Ramachandran Plot: Outliers : 1.63 % Allowed : 11.36 % Favored : 87.01 % Rotamer: Outliers : 6.77 % Allowed : 30.87 % Favored : 62.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 0.46 % 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: -1.73 (0.11), residues: 5581 helix: 0.97 (0.13), residues: 1706 sheet: -1.33 (0.16), residues: 971 loop : -2.51 (0.11), residues: 2904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP V 83 HIS 0.012 0.002 HIS P 128 PHE 0.093 0.002 PHE C 220 TYR 0.060 0.002 TYR K 79 ARG 0.010 0.001 ARG B 213 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1210 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 905 time to evaluate : 4.968 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 117 GLU cc_start: 0.9138 (tm-30) cc_final: 0.8277 (tm-30) REVERT: A 138 TYR cc_start: 0.8490 (m-80) cc_final: 0.8237 (m-80) REVERT: A 146 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8581 (mt) REVERT: A 168 HIS cc_start: 0.8930 (m-70) cc_final: 0.8559 (p-80) REVERT: A 174 TRP cc_start: 0.8680 (m100) cc_final: 0.7764 (m100) REVERT: B 103 MET cc_start: 0.9059 (tmt) cc_final: 0.8317 (tmm) REVERT: B 118 GLN cc_start: 0.8986 (OUTLIER) cc_final: 0.8453 (pp30) REVERT: B 119 THR cc_start: 0.9390 (m) cc_final: 0.9098 (p) REVERT: B 183 GLN cc_start: 0.9504 (mm-40) cc_final: 0.9255 (mp10) REVERT: B 191 GLU cc_start: 0.9102 (pt0) cc_final: 0.8637 (pp20) REVERT: B 198 GLU cc_start: 0.9067 (OUTLIER) cc_final: 0.8589 (tp30) REVERT: C 87 ASN cc_start: 0.8950 (t0) cc_final: 0.8551 (t0) REVERT: C 93 LYS cc_start: 0.8899 (OUTLIER) cc_final: 0.8340 (ptmt) REVERT: C 94 GLN cc_start: 0.8355 (mt0) cc_final: 0.8041 (mt0) REVERT: C 99 GLN cc_start: 0.9205 (mm-40) cc_final: 0.8818 (mm-40) REVERT: C 173 ARG cc_start: 0.9001 (tpp80) cc_final: 0.8742 (tpp80) REVERT: C 189 VAL cc_start: 0.9625 (OUTLIER) cc_final: 0.9376 (t) REVERT: C 193 MET cc_start: 0.9358 (mmm) cc_final: 0.9033 (mmm) REVERT: D 62 ASN cc_start: 0.6913 (m-40) cc_final: 0.6261 (t0) REVERT: D 105 MET cc_start: 0.9322 (mmm) cc_final: 0.8722 (mmm) REVERT: D 113 LEU cc_start: 0.8378 (OUTLIER) cc_final: 0.7934 (mt) REVERT: D 154 ASP cc_start: 0.8869 (m-30) cc_final: 0.8552 (m-30) REVERT: D 166 ASP cc_start: 0.9266 (m-30) cc_final: 0.8713 (t70) REVERT: D 169 GLU cc_start: 0.8934 (mm-30) cc_final: 0.8464 (mm-30) REVERT: D 173 ARG cc_start: 0.8237 (OUTLIER) cc_final: 0.7936 (mmp80) REVERT: D 174 HIS cc_start: 0.8888 (OUTLIER) cc_final: 0.8425 (p90) REVERT: D 212 LYS cc_start: 0.7629 (OUTLIER) cc_final: 0.7233 (tptt) REVERT: E 19 MET cc_start: 0.8849 (mpp) cc_final: 0.8376 (mtm) REVERT: E 26 CYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8102 (t) REVERT: E 27 TYR cc_start: 0.9270 (m-80) cc_final: 0.8952 (m-10) REVERT: E 57 ASN cc_start: 0.9405 (m-40) cc_final: 0.9014 (m-40) REVERT: E 86 PHE cc_start: 0.9185 (t80) cc_final: 0.8766 (t80) REVERT: E 87 MET cc_start: 0.9151 (mmp) cc_final: 0.8239 (mmm) REVERT: E 104 ASP cc_start: 0.9214 (t0) cc_final: 0.8926 (t0) REVERT: E 148 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.8452 (ptp-170) REVERT: E 206 ASP cc_start: 0.9315 (OUTLIER) cc_final: 0.8748 (p0) REVERT: E 226 PHE cc_start: 0.8705 (t80) cc_final: 0.8447 (t80) REVERT: E 240 LYS cc_start: 0.9157 (mttt) cc_final: 0.8569 (ptmm) REVERT: E 252 ARG cc_start: 0.8855 (mtt180) cc_final: 0.8573 (mtt180) REVERT: F 36 GLN cc_start: 0.8314 (mt0) cc_final: 0.7829 (mm110) REVERT: F 50 PHE cc_start: 0.8267 (OUTLIER) cc_final: 0.7531 (t80) REVERT: F 62 ASP cc_start: 0.8356 (m-30) cc_final: 0.8103 (m-30) REVERT: F 183 GLU cc_start: 0.9342 (tt0) cc_final: 0.9127 (pp20) REVERT: G 27 PHE cc_start: 0.9499 (m-80) cc_final: 0.8938 (m-80) REVERT: G 28 TYR cc_start: 0.8899 (m-80) cc_final: 0.8383 (m-80) REVERT: G 89 ASN cc_start: 0.9305 (m110) cc_final: 0.9050 (m110) REVERT: G 143 LYS cc_start: 0.8775 (mttt) cc_final: 0.8454 (mmtp) REVERT: H 43 PHE cc_start: 0.8731 (m-80) cc_final: 0.8269 (m-80) REVERT: H 75 ILE cc_start: 0.8963 (OUTLIER) cc_final: 0.8657 (tp) REVERT: H 77 LEU cc_start: 0.9699 (OUTLIER) cc_final: 0.9284 (pp) REVERT: H 169 PHE cc_start: 0.8884 (m-10) cc_final: 0.8555 (m-10) REVERT: I 44 HIS cc_start: 0.7676 (m-70) cc_final: 0.7398 (m-70) REVERT: I 53 GLN cc_start: 0.9021 (OUTLIER) cc_final: 0.8665 (pp30) REVERT: I 90 LEU cc_start: 0.9289 (mt) cc_final: 0.9011 (mt) REVERT: I 161 PHE cc_start: 0.9228 (OUTLIER) cc_final: 0.8630 (m-80) REVERT: I 173 ARG cc_start: 0.9090 (OUTLIER) cc_final: 0.8469 (mtp85) REVERT: I 180 CYS cc_start: 0.8749 (p) cc_final: 0.8542 (p) REVERT: I 192 PHE cc_start: 0.8968 (m-80) cc_final: 0.8668 (t80) REVERT: J 25 ASP cc_start: 0.9220 (m-30) cc_final: 0.8868 (t0) REVERT: J 48 GLN cc_start: 0.9369 (tm-30) cc_final: 0.8974 (tm-30) REVERT: J 100 LYS cc_start: 0.9511 (mttt) cc_final: 0.9119 (mmmt) REVERT: J 149 ARG cc_start: 0.6629 (OUTLIER) cc_final: 0.5416 (ptt180) REVERT: J 157 ASP cc_start: 0.9032 (t70) cc_final: 0.8578 (m-30) REVERT: K 9 LYS cc_start: 0.9326 (tptt) cc_final: 0.9084 (tptt) REVERT: K 33 GLU cc_start: 0.9146 (mt-10) cc_final: 0.8619 (pm20) REVERT: K 75 TYR cc_start: 0.8926 (t80) cc_final: 0.8454 (t80) REVERT: L 8 GLN cc_start: 0.9431 (OUTLIER) cc_final: 0.8882 (tp40) REVERT: L 14 GLN cc_start: 0.8083 (mp10) cc_final: 0.7783 (mp10) REVERT: L 18 HIS cc_start: 0.8742 (t-90) cc_final: 0.8240 (t-90) REVERT: L 55 ASP cc_start: 0.7828 (t0) cc_final: 0.7606 (t0) REVERT: L 61 THR cc_start: 0.9281 (p) cc_final: 0.8874 (t) REVERT: L 77 SER cc_start: 0.8835 (m) cc_final: 0.8496 (t) REVERT: L 80 MET cc_start: 0.7955 (mpp) cc_final: 0.7459 (mmm) REVERT: L 91 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.9011 (mt) REVERT: L 101 GLU cc_start: 0.8148 (tp30) cc_final: 0.7938 (tp30) REVERT: L 106 ASN cc_start: 0.8654 (m-40) cc_final: 0.8315 (m110) REVERT: M 43 LYS cc_start: 0.8916 (OUTLIER) cc_final: 0.8580 (mttt) REVERT: N 20 ARG cc_start: 0.8121 (OUTLIER) cc_final: 0.6986 (ppt170) REVERT: N 25 TRP cc_start: 0.8799 (p90) cc_final: 0.8138 (p90) REVERT: N 140 LYS cc_start: 0.9096 (OUTLIER) cc_final: 0.8720 (tmmt) REVERT: O 33 LEU cc_start: 0.9295 (mt) cc_final: 0.9009 (mt) REVERT: O 47 LYS cc_start: 0.9229 (OUTLIER) cc_final: 0.8842 (mptt) REVERT: O 61 MET cc_start: 0.8938 (ttp) cc_final: 0.7820 (mmt) REVERT: O 82 LYS cc_start: 0.8498 (mmmt) cc_final: 0.8228 (mmmt) REVERT: O 116 GLU cc_start: 0.8013 (tm-30) cc_final: 0.7716 (tm-30) REVERT: O 129 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8583 (pttm) REVERT: P 18 LYS cc_start: 0.8737 (OUTLIER) cc_final: 0.8417 (mmmm) REVERT: P 84 ILE cc_start: 0.8891 (OUTLIER) cc_final: 0.8550 (pp) REVERT: P 88 GLU cc_start: 0.8837 (mt-10) cc_final: 0.8327 (mp0) REVERT: P 127 ARG cc_start: 0.9117 (mmp-170) cc_final: 0.8702 (tpm170) REVERT: Q 49 TYR cc_start: 0.8488 (m-10) cc_final: 0.7955 (m-10) REVERT: Q 92 TYR cc_start: 0.9213 (t80) cc_final: 0.8890 (t80) REVERT: Q 103 ASN cc_start: 0.9378 (m110) cc_final: 0.9108 (m110) REVERT: Q 120 ASP cc_start: 0.8249 (t0) cc_final: 0.7811 (t0) REVERT: Q 123 ARG cc_start: 0.9282 (OUTLIER) cc_final: 0.8727 (ttm-80) REVERT: R 49 LYS cc_start: 0.9498 (mtmt) cc_final: 0.9188 (mmmm) REVERT: R 62 GLN cc_start: 0.9103 (mt0) cc_final: 0.8853 (pt0) REVERT: S 80 LYS cc_start: 0.8876 (tttt) cc_final: 0.8568 (mmtm) REVERT: S 98 TYR cc_start: 0.7880 (m-80) cc_final: 0.7407 (m-80) REVERT: S 109 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.9010 (mm) REVERT: S 120 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.8174 (mmt180) REVERT: S 139 LYS cc_start: 0.8480 (tttt) cc_final: 0.8172 (mtpt) REVERT: T 16 ASN cc_start: 0.9095 (OUTLIER) cc_final: 0.8776 (p0) REVERT: T 70 GLN cc_start: 0.8457 (mm-40) cc_final: 0.7934 (mm-40) REVERT: T 76 LEU cc_start: 0.9647 (OUTLIER) cc_final: 0.9372 (tp) REVERT: T 78 LYS cc_start: 0.9414 (ttmp) cc_final: 0.8969 (ttpp) REVERT: T 91 HIS cc_start: 0.8846 (OUTLIER) cc_final: 0.7168 (p-80) REVERT: T 95 ASP cc_start: 0.8996 (m-30) cc_final: 0.8331 (m-30) REVERT: T 127 ASN cc_start: 0.8931 (OUTLIER) cc_final: 0.8579 (p0) REVERT: U 64 LYS cc_start: 0.9098 (mttt) cc_final: 0.8896 (mttt) REVERT: U 80 ASP cc_start: 0.8397 (t0) cc_final: 0.8068 (p0) REVERT: U 113 ASP cc_start: 0.9172 (t70) cc_final: 0.8232 (p0) REVERT: V 1 MET cc_start: 0.8833 (tpp) cc_final: 0.8245 (tpp) REVERT: V 5 LYS cc_start: 0.8430 (tttt) cc_final: 0.7758 (mttm) REVERT: V 7 GLN cc_start: 0.8490 (tm-30) cc_final: 0.8179 (tm-30) REVERT: V 15 ARG cc_start: 0.8892 (mtm-85) cc_final: 0.8687 (ptp-110) REVERT: V 80 LYS cc_start: 0.8958 (ttmt) cc_final: 0.8594 (tmtt) REVERT: V 85 TYR cc_start: 0.9219 (OUTLIER) cc_final: 0.8933 (t80) REVERT: W 11 LEU cc_start: 0.9695 (mm) cc_final: 0.8421 (mt) REVERT: W 15 ASN cc_start: 0.9180 (m-40) cc_final: 0.8743 (m110) REVERT: W 72 CYS cc_start: 0.9112 (p) cc_final: 0.7329 (p) REVERT: W 80 ASN cc_start: 0.9480 (m-40) cc_final: 0.9105 (m-40) REVERT: W 102 VAL cc_start: 0.8593 (OUTLIER) cc_final: 0.8357 (t) REVERT: W 104 LEU cc_start: 0.9436 (mt) cc_final: 0.8794 (mp) REVERT: W 111 MET cc_start: 0.9222 (pmm) cc_final: 0.8451 (pmm) REVERT: W 126 LEU cc_start: 0.9575 (tp) cc_final: 0.9207 (tp) REVERT: W 128 PHE cc_start: 0.9222 (p90) cc_final: 0.8695 (p90) REVERT: X 22 ASN cc_start: 0.9280 (m-40) cc_final: 0.8689 (t0) REVERT: X 26 GLU cc_start: 0.8911 (OUTLIER) cc_final: 0.8564 (mp0) REVERT: X 60 GLU cc_start: 0.8408 (mt-10) cc_final: 0.7715 (mt-10) REVERT: X 69 ARG cc_start: 0.8988 (OUTLIER) cc_final: 0.7537 (mpt-90) REVERT: X 110 LYS cc_start: 0.9303 (mttt) cc_final: 0.8785 (mmmm) REVERT: Y 24 VAL cc_start: 0.9063 (t) cc_final: 0.8792 (t) REVERT: Y 26 ASP cc_start: 0.8596 (m-30) cc_final: 0.8127 (m-30) REVERT: Y 52 LYS cc_start: 0.8913 (OUTLIER) cc_final: 0.8409 (tptp) REVERT: Y 58 PHE cc_start: 0.9325 (p90) cc_final: 0.8742 (p90) REVERT: Y 86 GLU cc_start: 0.8713 (tp30) cc_final: 0.8145 (tm-30) REVERT: Z 51 MET cc_start: 0.8344 (mmm) cc_final: 0.8069 (mmm) REVERT: Z 75 LEU cc_start: 0.8466 (tp) cc_final: 0.8069 (tp) REVERT: Z 97 LYS cc_start: 0.8131 (mtpt) cc_final: 0.7613 (tttt) REVERT: a 12 LYS cc_start: 0.7275 (mttp) cc_final: 0.7012 (mttp) REVERT: a 13 LYS cc_start: 0.8953 (mtpp) cc_final: 0.8492 (mtpp) REVERT: a 42 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.8087 (ptm160) REVERT: a 59 TYR cc_start: 0.9156 (m-80) cc_final: 0.8537 (m-10) REVERT: a 68 TYR cc_start: 0.8600 (m-80) cc_final: 0.8082 (m-80) REVERT: a 77 CYS cc_start: 0.7538 (m) cc_final: 0.7325 (m) REVERT: a 91 ASP cc_start: 0.9263 (m-30) cc_final: 0.8771 (m-30) REVERT: b 2 VAL cc_start: 0.8981 (t) cc_final: 0.8678 (p) REVERT: b 5 GLN cc_start: 0.8907 (pm20) cc_final: 0.8323 (pm20) REVERT: b 51 GLN cc_start: 0.9425 (mt0) cc_final: 0.9167 (tt0) REVERT: b 55 THR cc_start: 0.8779 (p) cc_final: 0.8475 (t) REVERT: c 35 ASP cc_start: 0.8989 (m-30) cc_final: 0.8356 (t0) REVERT: c 60 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7536 (mt-10) REVERT: f 120 GLU cc_start: 0.9169 (pm20) cc_final: 0.8839 (mp0) REVERT: f 129 PHE cc_start: 0.6847 (OUTLIER) cc_final: 0.6328 (m-80) REVERT: g 6 ILE cc_start: 0.7294 (OUTLIER) cc_final: 0.6411 (mp) REVERT: g 7 MET cc_start: 0.8999 (mmm) cc_final: 0.8311 (tmm) REVERT: g 77 ASP cc_start: 0.8526 (m-30) cc_final: 0.8058 (p0) REVERT: g 116 ILE cc_start: 0.8293 (OUTLIER) cc_final: 0.8073 (mm) REVERT: g 205 TYR cc_start: 0.8748 (m-80) cc_final: 0.8316 (m-80) REVERT: g 234 HIS cc_start: 0.8736 (t-90) cc_final: 0.8464 (t-90) REVERT: g 309 PHE cc_start: 0.8679 (m-80) cc_final: 0.8160 (m-80) REVERT: d 20 GLN cc_start: 0.8689 (OUTLIER) cc_final: 0.8477 (tp-100) REVERT: d 53 TYR cc_start: 0.8925 (m-10) cc_final: 0.8601 (m-10) REVERT: e 25 GLU cc_start: 0.8689 (tt0) cc_final: 0.8338 (tm-30) REVERT: h 1 MET cc_start: 0.8059 (ttt) cc_final: 0.7767 (ttp) REVERT: h 7 LYS cc_start: 0.7427 (ttmt) cc_final: 0.7136 (ttpt) REVERT: h 8 LYS cc_start: 0.8502 (ttmp) cc_final: 0.8115 (tttt) REVERT: i 24 ARG cc_start: 0.8313 (ppt-90) cc_final: 0.8106 (ptt-90) REVERT: i 25 GLU cc_start: 0.8356 (tt0) cc_final: 0.7765 (tm-30) REVERT: i 34 GLU cc_start: 0.8539 (pt0) cc_final: 0.7772 (pt0) REVERT: i 41 MET cc_start: 0.9104 (tpp) cc_final: 0.8734 (tpp) REVERT: i 50 SER cc_start: 0.8862 (t) cc_final: 0.8439 (m) REVERT: i 60 HIS cc_start: 0.8498 (t-90) cc_final: 0.8000 (t-90) REVERT: i 64 LYS cc_start: 0.9346 (tttt) cc_final: 0.8663 (ptpt) REVERT: i 66 ARG cc_start: 0.8510 (ttm110) cc_final: 0.8274 (ttm110) REVERT: i 68 LYS cc_start: 0.8484 (tttt) cc_final: 0.7834 (mttp) REVERT: i 87 ASP cc_start: 0.9242 (m-30) cc_final: 0.8706 (t70) REVERT: i 101 ARG cc_start: 0.9149 (ttm-80) cc_final: 0.8396 (tpm170) REVERT: i 106 GLN cc_start: 0.8614 (mt0) cc_final: 0.8251 (mt0) REVERT: j 21 MET cc_start: 0.1656 (mmt) cc_final: 0.1066 (mmm) REVERT: j 47 LEU cc_start: 0.5151 (OUTLIER) cc_final: 0.4881 (pp) REVERT: j 102 TYR cc_start: 0.4216 (t80) cc_final: 0.2980 (t80) REVERT: m 53 ARG cc_start: 0.7539 (mtm110) cc_final: 0.7194 (mtt180) outliers start: 305 outliers final: 218 residues processed: 1118 average time/residue: 0.8100 time to fit residues: 1530.3680 Evaluate side-chains 1126 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 862 time to evaluate : 4.721 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 25 THR Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain B residue 118 GLN Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 76 GLN Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 41 VAL Chi-restraints excluded: chain D residue 84 ILE Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain E residue 26 CYS Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 148 ARG Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 206 ASP Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 126 LEU Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 126 ASN Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 75 ILE Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 80 GLU Chi-restraints excluded: chain H residue 87 ASP Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 147 ASN Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 24 LYS Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 161 PHE Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 76 LEU Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 104 PHE Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 174 ARG Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 8 GLN Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 89 ASP Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 146 THR Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 46 THR Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 69 ASN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 103 GLU Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 89 THR Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 107 ARG Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 15 TYR Chi-restraints excluded: chain P residue 18 LYS Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 56 LEU Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 101 VAL Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 77 GLN Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 123 ARG Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 95 HIS Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 55 HIS Chi-restraints excluded: chain S residue 71 GLN Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 120 ARG Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 16 ASN Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain T residue 127 ASN Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 47 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 60 ARG Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 85 TYR Chi-restraints excluded: chain W residue 102 VAL Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 26 GLU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 69 ARG Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 52 LYS Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Z residue 40 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 78 VAL Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 19 HIS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 61 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 41 VAL Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 129 PHE Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 67 HIS Chi-restraints excluded: chain g residue 70 GLN Chi-restraints excluded: chain g residue 92 LEU Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain d residue 6 VAL Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 37 ASN Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 71 MET Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 96 ILE Chi-restraints excluded: chain j residue 142 TYR Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 174 SER Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain m residue 67 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 647 optimal weight: 40.0000 chunk 681 optimal weight: 20.0000 chunk 621 optimal weight: 7.9990 chunk 662 optimal weight: 9.9990 chunk 398 optimal weight: 7.9990 chunk 288 optimal weight: 30.0000 chunk 520 optimal weight: 4.9990 chunk 203 optimal weight: 20.0000 chunk 598 optimal weight: 20.0000 chunk 626 optimal weight: 20.0000 chunk 660 optimal weight: 10.0000 overall best weight: 8.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 GLN ** F 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 119 GLN ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 88 ASN ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 82 ASN ** Q 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 48 GLN T 64 HIS ** T 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 40 ASN ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 72 HIS ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 43 ASN ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 60 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 106 GLN m 31 GLN m 67 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.5340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.085 89066 Z= 0.399 Angle : 0.828 14.423 129357 Z= 0.418 Chirality : 0.044 0.329 16167 Planarity : 0.006 0.157 9565 Dihedral : 25.833 178.866 35359 Min Nonbonded Distance : 1.717 Molprobity Statistics. All-atom Clashscore : 29.94 Ramachandran Plot: Outliers : 1.65 % Allowed : 12.31 % Favored : 86.04 % Rotamer: Outliers : 6.79 % Allowed : 31.40 % Favored : 61.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 0.92 % 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: -2.10 (0.11), residues: 5581 helix: 0.51 (0.12), residues: 1709 sheet: -1.56 (0.16), residues: 965 loop : -2.62 (0.11), residues: 2907 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP V 83 HIS 0.012 0.002 HIS P 128 PHE 0.116 0.003 PHE C 220 TYR 0.036 0.003 TYR W 101 ARG 0.013 0.001 ARG B 213 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1175 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 869 time to evaluate : 4.826 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 117 GLU cc_start: 0.9136 (tm-30) cc_final: 0.8222 (tm-30) REVERT: A 138 TYR cc_start: 0.8525 (m-80) cc_final: 0.8251 (m-80) REVERT: A 146 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8705 (mt) REVERT: A 168 HIS cc_start: 0.9038 (m-70) cc_final: 0.8676 (p-80) REVERT: B 103 MET cc_start: 0.9058 (tmt) cc_final: 0.8340 (tmm) REVERT: B 118 GLN cc_start: 0.9060 (OUTLIER) cc_final: 0.8514 (pp30) REVERT: B 171 ILE cc_start: 0.8828 (OUTLIER) cc_final: 0.8538 (tp) REVERT: B 183 GLN cc_start: 0.9554 (mm-40) cc_final: 0.9300 (mp10) REVERT: B 191 GLU cc_start: 0.9119 (pt0) cc_final: 0.8640 (pp20) REVERT: B 198 GLU cc_start: 0.9022 (OUTLIER) cc_final: 0.8549 (tp30) REVERT: C 87 ASN cc_start: 0.8954 (t0) cc_final: 0.8600 (t0) REVERT: C 93 LYS cc_start: 0.8958 (OUTLIER) cc_final: 0.8257 (ptmt) REVERT: C 94 GLN cc_start: 0.8466 (mt0) cc_final: 0.8165 (mt0) REVERT: C 131 ARG cc_start: 0.9376 (mtp85) cc_final: 0.8619 (mtt-85) REVERT: C 189 VAL cc_start: 0.9669 (OUTLIER) cc_final: 0.9321 (t) REVERT: C 193 MET cc_start: 0.9386 (mmm) cc_final: 0.8962 (mmm) REVERT: D 105 MET cc_start: 0.9265 (mmm) cc_final: 0.8684 (mmm) REVERT: D 113 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8037 (mt) REVERT: D 154 ASP cc_start: 0.8887 (m-30) cc_final: 0.8568 (m-30) REVERT: D 162 GLN cc_start: 0.9314 (mm110) cc_final: 0.9065 (mp10) REVERT: D 166 ASP cc_start: 0.9278 (m-30) cc_final: 0.8770 (t70) REVERT: D 169 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8496 (mm-30) REVERT: D 173 ARG cc_start: 0.8264 (OUTLIER) cc_final: 0.7876 (mmp80) REVERT: D 174 HIS cc_start: 0.8954 (OUTLIER) cc_final: 0.8377 (p90) REVERT: D 212 LYS cc_start: 0.7602 (OUTLIER) cc_final: 0.7150 (tptt) REVERT: E 19 MET cc_start: 0.8960 (mpp) cc_final: 0.8318 (mtm) REVERT: E 26 CYS cc_start: 0.9030 (OUTLIER) cc_final: 0.8491 (t) REVERT: E 57 ASN cc_start: 0.9426 (m-40) cc_final: 0.9042 (m-40) REVERT: E 86 PHE cc_start: 0.9253 (t80) cc_final: 0.8873 (t80) REVERT: E 87 MET cc_start: 0.9159 (OUTLIER) cc_final: 0.8264 (mmm) REVERT: E 104 ASP cc_start: 0.9253 (t0) cc_final: 0.8956 (t0) REVERT: E 148 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.8476 (ptp-170) REVERT: E 206 ASP cc_start: 0.9347 (OUTLIER) cc_final: 0.8756 (p0) REVERT: E 226 PHE cc_start: 0.8776 (t80) cc_final: 0.8554 (t80) REVERT: E 240 LYS cc_start: 0.9217 (mttt) cc_final: 0.8784 (tttt) REVERT: F 50 PHE cc_start: 0.8329 (OUTLIER) cc_final: 0.7591 (t80) REVERT: F 183 GLU cc_start: 0.9325 (tt0) cc_final: 0.9117 (pp20) REVERT: G 27 PHE cc_start: 0.9472 (m-80) cc_final: 0.8839 (m-80) REVERT: G 28 TYR cc_start: 0.8838 (m-80) cc_final: 0.8326 (m-80) REVERT: G 61 PHE cc_start: 0.9285 (m-10) cc_final: 0.9019 (m-80) REVERT: G 89 ASN cc_start: 0.9294 (m110) cc_final: 0.9044 (m110) REVERT: H 43 PHE cc_start: 0.8697 (m-80) cc_final: 0.8144 (m-80) REVERT: H 77 LEU cc_start: 0.9713 (OUTLIER) cc_final: 0.9326 (pp) REVERT: H 169 PHE cc_start: 0.8855 (m-10) cc_final: 0.8582 (m-10) REVERT: H 183 PHE cc_start: 0.9096 (m-80) cc_final: 0.8580 (m-80) REVERT: I 44 HIS cc_start: 0.7741 (m-70) cc_final: 0.7469 (m-70) REVERT: I 53 GLN cc_start: 0.9019 (OUTLIER) cc_final: 0.8639 (pp30) REVERT: I 161 PHE cc_start: 0.9275 (OUTLIER) cc_final: 0.8632 (m-80) REVERT: I 173 ARG cc_start: 0.8901 (OUTLIER) cc_final: 0.8170 (mtt180) REVERT: I 192 PHE cc_start: 0.9012 (m-80) cc_final: 0.8740 (t80) REVERT: J 25 ASP cc_start: 0.9261 (m-30) cc_final: 0.8883 (t0) REVERT: J 48 GLN cc_start: 0.9382 (tm-30) cc_final: 0.9062 (tm-30) REVERT: J 100 LYS cc_start: 0.9532 (mttt) cc_final: 0.9101 (mmmt) REVERT: J 157 ASP cc_start: 0.9004 (t70) cc_final: 0.8527 (m-30) REVERT: K 33 GLU cc_start: 0.9195 (mt-10) cc_final: 0.8654 (pm20) REVERT: L 14 GLN cc_start: 0.7797 (mp10) cc_final: 0.7590 (mp10) REVERT: L 18 HIS cc_start: 0.8828 (t-90) cc_final: 0.8245 (t-90) REVERT: L 61 THR cc_start: 0.9328 (p) cc_final: 0.8933 (t) REVERT: L 77 SER cc_start: 0.8834 (m) cc_final: 0.8500 (t) REVERT: L 80 MET cc_start: 0.7647 (mpp) cc_final: 0.7252 (mmm) REVERT: L 87 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.8145 (mtp180) REVERT: L 91 LEU cc_start: 0.9399 (OUTLIER) cc_final: 0.9082 (tp) REVERT: L 101 GLU cc_start: 0.8115 (OUTLIER) cc_final: 0.7869 (tp30) REVERT: L 106 ASN cc_start: 0.8722 (m-40) cc_final: 0.8426 (m110) REVERT: N 20 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.7266 (ppt170) REVERT: N 25 TRP cc_start: 0.8846 (p90) cc_final: 0.8183 (p90) REVERT: N 119 GLU cc_start: 0.9351 (mt-10) cc_final: 0.9138 (mt-10) REVERT: N 140 LYS cc_start: 0.9049 (OUTLIER) cc_final: 0.8644 (tmmt) REVERT: O 33 LEU cc_start: 0.9405 (mt) cc_final: 0.9176 (mt) REVERT: O 47 LYS cc_start: 0.9231 (OUTLIER) cc_final: 0.8904 (mptt) REVERT: O 61 MET cc_start: 0.8848 (ttp) cc_final: 0.7757 (tpp) REVERT: O 82 LYS cc_start: 0.8454 (mmmt) cc_final: 0.8231 (mmmt) REVERT: P 18 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8446 (mmmm) REVERT: P 84 ILE cc_start: 0.8972 (OUTLIER) cc_final: 0.8736 (pp) REVERT: P 88 GLU cc_start: 0.9047 (mt-10) cc_final: 0.8435 (mp0) REVERT: P 127 ARG cc_start: 0.9086 (mmp-170) cc_final: 0.8574 (tpm170) REVERT: Q 45 ARG cc_start: 0.9034 (mtm180) cc_final: 0.8707 (ptp-170) REVERT: Q 103 ASN cc_start: 0.9439 (m110) cc_final: 0.9227 (m110) REVERT: Q 120 ASP cc_start: 0.8435 (t0) cc_final: 0.7944 (t0) REVERT: Q 123 ARG cc_start: 0.9238 (OUTLIER) cc_final: 0.8478 (ttm-80) REVERT: R 49 LYS cc_start: 0.9558 (mtmt) cc_final: 0.9227 (mmmm) REVERT: S 6 GLN cc_start: 0.6676 (tp40) cc_final: 0.6266 (mm-40) REVERT: S 80 LYS cc_start: 0.8856 (tttt) cc_final: 0.8520 (mmtm) REVERT: S 98 TYR cc_start: 0.7791 (m-80) cc_final: 0.7348 (m-80) REVERT: S 120 ARG cc_start: 0.8554 (OUTLIER) cc_final: 0.8189 (mmt180) REVERT: S 138 THR cc_start: 0.9046 (OUTLIER) cc_final: 0.8844 (p) REVERT: S 139 LYS cc_start: 0.8511 (tttt) cc_final: 0.8234 (mtpt) REVERT: T 12 GLN cc_start: 0.9376 (pm20) cc_final: 0.7763 (tp-100) REVERT: T 16 ASN cc_start: 0.9051 (OUTLIER) cc_final: 0.8550 (p0) REVERT: T 66 TYR cc_start: 0.9301 (t80) cc_final: 0.9016 (t80) REVERT: T 70 GLN cc_start: 0.8458 (mm-40) cc_final: 0.7950 (mm-40) REVERT: T 76 LEU cc_start: 0.9674 (OUTLIER) cc_final: 0.9448 (tp) REVERT: T 91 HIS cc_start: 0.8872 (OUTLIER) cc_final: 0.7274 (p-80) REVERT: T 95 ASP cc_start: 0.9158 (m-30) cc_final: 0.8317 (m-30) REVERT: T 109 GLU cc_start: 0.9437 (tp30) cc_final: 0.8813 (mt-10) REVERT: T 127 ASN cc_start: 0.8927 (OUTLIER) cc_final: 0.8556 (p0) REVERT: U 64 LYS cc_start: 0.9042 (mttt) cc_final: 0.8802 (mttt) REVERT: U 113 ASP cc_start: 0.9147 (t70) cc_final: 0.8249 (p0) REVERT: V 1 MET cc_start: 0.8961 (tpp) cc_final: 0.8376 (tpp) REVERT: V 2 GLU cc_start: 0.8312 (OUTLIER) cc_final: 0.7674 (mm-30) REVERT: V 5 LYS cc_start: 0.8506 (tttt) cc_final: 0.7898 (mttm) REVERT: V 80 LYS cc_start: 0.8941 (ttmt) cc_final: 0.8609 (tmtt) REVERT: V 85 TYR cc_start: 0.9232 (OUTLIER) cc_final: 0.8952 (t80) REVERT: W 15 ASN cc_start: 0.9087 (m-40) cc_final: 0.8811 (m110) REVERT: W 18 GLU cc_start: 0.8716 (pp20) cc_final: 0.8457 (pp20) REVERT: W 72 CYS cc_start: 0.9250 (p) cc_final: 0.7717 (p) REVERT: W 80 ASN cc_start: 0.9531 (m-40) cc_final: 0.9144 (m-40) REVERT: W 104 LEU cc_start: 0.9424 (mt) cc_final: 0.8728 (mp) REVERT: W 111 MET cc_start: 0.9119 (pmm) cc_final: 0.8316 (pmm) REVERT: W 126 LEU cc_start: 0.9633 (tp) cc_final: 0.9317 (tp) REVERT: W 128 PHE cc_start: 0.9190 (p90) cc_final: 0.8712 (p90) REVERT: X 22 ASN cc_start: 0.9289 (m-40) cc_final: 0.8780 (t0) REVERT: X 26 GLU cc_start: 0.9093 (OUTLIER) cc_final: 0.8553 (mp0) REVERT: X 60 GLU cc_start: 0.8479 (mt-10) cc_final: 0.7554 (mt-10) REVERT: X 98 GLU cc_start: 0.8607 (mm-30) cc_final: 0.8083 (tp30) REVERT: X 110 LYS cc_start: 0.9349 (mttt) cc_final: 0.8886 (mmmm) REVERT: Y 24 VAL cc_start: 0.9128 (t) cc_final: 0.8865 (t) REVERT: Y 26 ASP cc_start: 0.8656 (m-30) cc_final: 0.8228 (m-30) REVERT: Y 39 GLU cc_start: 0.8970 (tt0) cc_final: 0.8497 (tt0) REVERT: Y 58 PHE cc_start: 0.9348 (p90) cc_final: 0.8743 (p90) REVERT: Z 51 MET cc_start: 0.8152 (mmm) cc_final: 0.7902 (mmm) REVERT: Z 75 LEU cc_start: 0.8554 (tp) cc_final: 0.8223 (tp) REVERT: a 42 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.8002 (ptm160) REVERT: a 59 TYR cc_start: 0.9156 (m-80) cc_final: 0.8556 (m-80) REVERT: a 68 TYR cc_start: 0.8631 (m-80) cc_final: 0.8139 (m-80) REVERT: a 91 ASP cc_start: 0.9265 (m-30) cc_final: 0.8748 (m-30) REVERT: b 2 VAL cc_start: 0.9004 (t) cc_final: 0.8663 (p) REVERT: b 5 GLN cc_start: 0.8809 (pm20) cc_final: 0.8130 (pm20) REVERT: b 51 GLN cc_start: 0.9454 (mt0) cc_final: 0.9160 (tt0) REVERT: b 55 THR cc_start: 0.8688 (p) cc_final: 0.8432 (t) REVERT: c 11 LYS cc_start: 0.7660 (ttpp) cc_final: 0.7270 (tttm) REVERT: c 31 GLU cc_start: 0.8594 (pt0) cc_final: 0.7968 (pp20) REVERT: c 35 ASP cc_start: 0.9021 (m-30) cc_final: 0.8295 (t0) REVERT: c 60 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7752 (mt-10) REVERT: f 120 GLU cc_start: 0.9166 (pm20) cc_final: 0.8585 (mp0) REVERT: f 129 PHE cc_start: 0.6695 (OUTLIER) cc_final: 0.6012 (m-80) REVERT: g 6 ILE cc_start: 0.7391 (OUTLIER) cc_final: 0.6477 (mp) REVERT: g 7 MET cc_start: 0.8999 (mmm) cc_final: 0.8356 (tmm) REVERT: g 77 ASP cc_start: 0.8534 (m-30) cc_final: 0.8116 (p0) REVERT: g 116 ILE cc_start: 0.8357 (OUTLIER) cc_final: 0.8153 (mm) REVERT: g 205 TYR cc_start: 0.8721 (m-80) cc_final: 0.8332 (m-80) REVERT: g 309 PHE cc_start: 0.8627 (m-80) cc_final: 0.8123 (m-80) REVERT: d 20 GLN cc_start: 0.8954 (OUTLIER) cc_final: 0.8646 (tp-100) REVERT: e 25 GLU cc_start: 0.8819 (tt0) cc_final: 0.8421 (tm-30) REVERT: h 7 LYS cc_start: 0.7499 (ttmt) cc_final: 0.7179 (ttpt) REVERT: h 8 LYS cc_start: 0.8661 (ttmp) cc_final: 0.8302 (tttt) REVERT: i 24 ARG cc_start: 0.8324 (ppt-90) cc_final: 0.8099 (ptt-90) REVERT: i 25 GLU cc_start: 0.8474 (tt0) cc_final: 0.7777 (tm-30) REVERT: i 34 GLU cc_start: 0.8622 (pt0) cc_final: 0.7961 (pt0) REVERT: i 41 MET cc_start: 0.9003 (tpp) cc_final: 0.8757 (tpp) REVERT: i 50 SER cc_start: 0.8864 (t) cc_final: 0.8419 (m) REVERT: i 60 HIS cc_start: 0.8417 (t-90) cc_final: 0.7783 (t-90) REVERT: i 64 LYS cc_start: 0.9300 (tttt) cc_final: 0.8774 (ptpt) REVERT: i 68 LYS cc_start: 0.8602 (tttt) cc_final: 0.7978 (mttp) REVERT: i 87 ASP cc_start: 0.9226 (m-30) cc_final: 0.8784 (t70) REVERT: i 101 ARG cc_start: 0.9185 (ttm-80) cc_final: 0.8381 (tpm170) REVERT: i 106 GLN cc_start: 0.8539 (mt0) cc_final: 0.8244 (mt0) REVERT: j 21 MET cc_start: 0.1657 (mmt) cc_final: 0.1076 (mmm) REVERT: j 30 MET cc_start: 0.4140 (mtt) cc_final: 0.3852 (mtt) REVERT: j 47 LEU cc_start: 0.5135 (OUTLIER) cc_final: 0.4867 (pp) REVERT: j 102 TYR cc_start: 0.4352 (t80) cc_final: 0.2894 (t80) REVERT: m 33 ARG cc_start: 0.3312 (OUTLIER) cc_final: 0.2543 (tpp-160) REVERT: m 53 ARG cc_start: 0.7454 (mtm110) cc_final: 0.7153 (mtt180) REVERT: m 65 ASN cc_start: 0.7463 (OUTLIER) cc_final: 0.7245 (m-40) outliers start: 306 outliers final: 225 residues processed: 1091 average time/residue: 0.8296 time to fit residues: 1536.5118 Evaluate side-chains 1102 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 832 time to evaluate : 4.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 25 THR Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain B residue 118 GLN Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 171 ILE Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 76 GLN Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 84 ILE Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain E residue 12 LEU Chi-restraints excluded: chain E residue 26 CYS Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 87 MET Chi-restraints excluded: chain E residue 148 ARG Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 206 ASP Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 217 THR Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 126 ASN Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 49 ILE Chi-restraints excluded: chain H residue 77 LEU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 80 GLU Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 147 ASN Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 161 PHE Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 71 PHE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 104 PHE Chi-restraints excluded: chain J residue 105 LEU Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 174 ARG Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 87 ARG Chi-restraints excluded: chain L residue 89 ASP Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain L residue 146 THR Chi-restraints excluded: chain M residue 46 THR Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 69 ASN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 103 GLU Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 52 ARG Chi-restraints excluded: chain O residue 89 THR Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 107 ARG Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 15 TYR Chi-restraints excluded: chain P residue 18 LYS Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 56 LEU Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 101 VAL Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 75 VAL Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 123 ARG Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 95 HIS Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 54 LEU Chi-restraints excluded: chain S residue 55 HIS Chi-restraints excluded: chain S residue 71 GLN Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 120 ARG Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 16 ASN Chi-restraints excluded: chain T residue 64 HIS Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain T residue 127 ASN Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 47 THR Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 2 GLU Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 56 SER Chi-restraints excluded: chain V residue 58 TYR Chi-restraints excluded: chain V residue 60 ARG Chi-restraints excluded: chain V residue 76 ASP Chi-restraints excluded: chain V residue 85 TYR Chi-restraints excluded: chain W residue 20 THR Chi-restraints excluded: chain W residue 65 LEU Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 26 GLU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 133 LEU Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Z residue 40 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 21 VAL Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 7 LEU Chi-restraints excluded: chain b residue 19 HIS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 34 ASP Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 61 THR Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 41 VAL Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 129 PHE Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 30 GLN Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 67 HIS Chi-restraints excluded: chain g residue 70 GLN Chi-restraints excluded: chain g residue 92 LEU Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 119 ASN Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain g residue 229 VAL Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 21 CYS Chi-restraints excluded: chain d residue 37 ASN Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 96 ILE Chi-restraints excluded: chain j residue 142 TYR Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 174 SER Chi-restraints excluded: chain j residue 230 LEU Chi-restraints excluded: chain j residue 256 THR Chi-restraints excluded: chain m residue 33 ARG Chi-restraints excluded: chain m residue 65 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 435 optimal weight: 1.9990 chunk 700 optimal weight: 8.9990 chunk 427 optimal weight: 30.0000 chunk 332 optimal weight: 3.9990 chunk 487 optimal weight: 0.9990 chunk 735 optimal weight: 5.9990 chunk 676 optimal weight: 8.9990 chunk 585 optimal weight: 5.9990 chunk 60 optimal weight: 10.0000 chunk 452 optimal weight: 9.9990 chunk 358 optimal weight: 0.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 30 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 146 GLN ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 233 ASN F 36 GLN F 39 GLN ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 GLN Q 77 GLN ** Q 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 25 ASN T 64 HIS ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 38 GLN ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 ASN ** Z 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 106 GLN m 67 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8342 moved from start: 0.5389 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 89066 Z= 0.205 Angle : 0.731 14.994 129357 Z= 0.366 Chirality : 0.040 0.322 16167 Planarity : 0.005 0.156 9565 Dihedral : 25.674 179.421 35352 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 22.43 Ramachandran Plot: Outliers : 1.52 % Allowed : 10.61 % Favored : 87.87 % Rotamer: Outliers : 5.53 % Allowed : 32.69 % Favored : 61.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 0.92 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.83 (0.11), residues: 5581 helix: 0.84 (0.13), residues: 1685 sheet: -1.44 (0.16), residues: 971 loop : -2.47 (0.11), residues: 2925 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP V 83 HIS 0.025 0.001 HIS T 64 PHE 0.093 0.002 PHE C 220 TYR 0.042 0.002 TYR T 66 ARG 0.014 0.001 ARG b 17 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11162 Ramachandran restraints generated. 5581 Oldfield, 0 Emsley, 5581 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1178 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 929 time to evaluate : 6.665 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 117 GLU cc_start: 0.9110 (tm-30) cc_final: 0.8254 (tm-30) REVERT: A 138 TYR cc_start: 0.8485 (m-80) cc_final: 0.8252 (m-80) REVERT: A 146 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8647 (mt) REVERT: A 168 HIS cc_start: 0.9105 (m-70) cc_final: 0.8622 (p-80) REVERT: B 103 MET cc_start: 0.9073 (tmt) cc_final: 0.8616 (tmt) REVERT: B 118 GLN cc_start: 0.9153 (pt0) cc_final: 0.8355 (pp30) REVERT: B 119 THR cc_start: 0.9248 (m) cc_final: 0.8927 (p) REVERT: B 146 GLN cc_start: 0.7616 (OUTLIER) cc_final: 0.7327 (pp30) REVERT: B 191 GLU cc_start: 0.9118 (pt0) cc_final: 0.8642 (pp20) REVERT: B 198 GLU cc_start: 0.8930 (OUTLIER) cc_final: 0.8502 (tp30) REVERT: B 212 ILE cc_start: 0.8859 (OUTLIER) cc_final: 0.8509 (mm) REVERT: C 87 ASN cc_start: 0.8922 (t0) cc_final: 0.8583 (t0) REVERT: C 93 LYS cc_start: 0.8809 (OUTLIER) cc_final: 0.8128 (ptmt) REVERT: C 131 ARG cc_start: 0.9353 (mtp85) cc_final: 0.8618 (mtt-85) REVERT: C 189 VAL cc_start: 0.9610 (OUTLIER) cc_final: 0.9330 (t) REVERT: C 193 MET cc_start: 0.9342 (mmm) cc_final: 0.9013 (mmm) REVERT: D 34 TYR cc_start: 0.6522 (t80) cc_final: 0.5948 (t80) REVERT: D 105 MET cc_start: 0.9305 (mmm) cc_final: 0.8738 (mmm) REVERT: D 113 LEU cc_start: 0.8467 (OUTLIER) cc_final: 0.8037 (mt) REVERT: D 154 ASP cc_start: 0.8856 (m-30) cc_final: 0.8545 (m-30) REVERT: D 162 GLN cc_start: 0.9397 (mm110) cc_final: 0.9110 (mp10) REVERT: D 166 ASP cc_start: 0.9245 (m-30) cc_final: 0.8902 (t70) REVERT: D 169 GLU cc_start: 0.8891 (mm-30) cc_final: 0.8474 (mm-30) REVERT: D 173 ARG cc_start: 0.8213 (OUTLIER) cc_final: 0.7551 (mmp80) REVERT: D 174 HIS cc_start: 0.8853 (OUTLIER) cc_final: 0.8348 (p90) REVERT: D 212 LYS cc_start: 0.7580 (OUTLIER) cc_final: 0.7201 (tptt) REVERT: E 19 MET cc_start: 0.8787 (mpp) cc_final: 0.8275 (mtm) REVERT: E 26 CYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8141 (t) REVERT: E 27 TYR cc_start: 0.9110 (m-80) cc_final: 0.8808 (m-10) REVERT: E 57 ASN cc_start: 0.9429 (m-40) cc_final: 0.9085 (m-40) REVERT: E 86 PHE cc_start: 0.9306 (t80) cc_final: 0.8965 (t80) REVERT: E 87 MET cc_start: 0.9056 (mmp) cc_final: 0.8186 (mmm) REVERT: E 104 ASP cc_start: 0.9210 (t0) cc_final: 0.8917 (t0) REVERT: E 131 LEU cc_start: 0.9167 (mt) cc_final: 0.8669 (mp) REVERT: E 206 ASP cc_start: 0.9232 (OUTLIER) cc_final: 0.8660 (p0) REVERT: E 226 PHE cc_start: 0.8628 (t80) cc_final: 0.8409 (t80) REVERT: E 240 LYS cc_start: 0.9206 (mttt) cc_final: 0.8691 (tttt) REVERT: F 36 GLN cc_start: 0.7957 (OUTLIER) cc_final: 0.7643 (tp40) REVERT: F 50 PHE cc_start: 0.8286 (OUTLIER) cc_final: 0.7591 (t80) REVERT: F 183 GLU cc_start: 0.9367 (tt0) cc_final: 0.9148 (pp20) REVERT: F 221 ARG cc_start: 0.7826 (OUTLIER) cc_final: 0.7612 (mtm-85) REVERT: G 27 PHE cc_start: 0.9448 (m-80) cc_final: 0.8867 (m-80) REVERT: G 28 TYR cc_start: 0.8828 (m-80) cc_final: 0.8337 (m-80) REVERT: G 89 ASN cc_start: 0.9259 (m110) cc_final: 0.8965 (m110) REVERT: G 149 LYS cc_start: 0.6869 (OUTLIER) cc_final: 0.6447 (tmtp) REVERT: G 203 GLU cc_start: 0.9449 (tp30) cc_final: 0.8978 (mp0) REVERT: H 43 PHE cc_start: 0.8757 (m-80) cc_final: 0.8287 (m-80) REVERT: H 169 PHE cc_start: 0.8891 (m-10) cc_final: 0.8625 (m-10) REVERT: H 183 PHE cc_start: 0.9184 (m-80) cc_final: 0.8597 (m-80) REVERT: I 44 HIS cc_start: 0.7682 (m-70) cc_final: 0.7414 (m-70) REVERT: I 53 GLN cc_start: 0.9002 (OUTLIER) cc_final: 0.8676 (pp30) REVERT: I 61 GLU cc_start: 0.8775 (tp30) cc_final: 0.8288 (tp30) REVERT: I 173 ARG cc_start: 0.9039 (OUTLIER) cc_final: 0.8769 (mtt-85) REVERT: I 192 PHE cc_start: 0.8983 (m-80) cc_final: 0.8711 (t80) REVERT: J 25 ASP cc_start: 0.9139 (m-30) cc_final: 0.8805 (t0) REVERT: J 48 GLN cc_start: 0.9361 (tm-30) cc_final: 0.9014 (tm-30) REVERT: J 52 ILE cc_start: 0.9449 (mt) cc_final: 0.9166 (mm) REVERT: J 100 LYS cc_start: 0.9492 (mttt) cc_final: 0.9059 (mmmt) REVERT: J 102 GLU cc_start: 0.8947 (tt0) cc_final: 0.7807 (tm-30) REVERT: J 106 GLU cc_start: 0.9514 (mm-30) cc_final: 0.9198 (mm-30) REVERT: J 149 ARG cc_start: 0.6415 (OUTLIER) cc_final: 0.5296 (ptt180) REVERT: J 156 ILE cc_start: 0.9523 (mm) cc_final: 0.9139 (mm) REVERT: J 157 ASP cc_start: 0.8956 (t70) cc_final: 0.8455 (m-30) REVERT: K 3 ILE cc_start: 0.8922 (mp) cc_final: 0.8622 (tp) REVERT: K 33 GLU cc_start: 0.9062 (mt-10) cc_final: 0.8500 (pm20) REVERT: L 18 HIS cc_start: 0.8745 (t-90) cc_final: 0.8076 (t-90) REVERT: L 61 THR cc_start: 0.9317 (p) cc_final: 0.8907 (t) REVERT: L 77 SER cc_start: 0.8794 (m) cc_final: 0.8481 (t) REVERT: L 80 MET cc_start: 0.7967 (mpp) cc_final: 0.7480 (mmm) REVERT: L 91 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.9011 (tp) REVERT: L 101 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7655 (tp30) REVERT: L 106 ASN cc_start: 0.8586 (m-40) cc_final: 0.8259 (m110) REVERT: M 43 LYS cc_start: 0.8645 (tptm) cc_final: 0.8265 (mmtp) REVERT: N 20 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.8087 (ptt-90) REVERT: N 25 TRP cc_start: 0.8789 (p90) cc_final: 0.8155 (p90) REVERT: N 119 GLU cc_start: 0.9315 (mt-10) cc_final: 0.8525 (mp0) REVERT: N 140 LYS cc_start: 0.8976 (OUTLIER) cc_final: 0.8696 (tmmt) REVERT: O 33 LEU cc_start: 0.9399 (mt) cc_final: 0.9138 (mt) REVERT: O 47 LYS cc_start: 0.9203 (OUTLIER) cc_final: 0.8817 (mptt) REVERT: O 58 TYR cc_start: 0.8829 (t80) cc_final: 0.8579 (t80) REVERT: O 129 LYS cc_start: 0.9044 (OUTLIER) cc_final: 0.8599 (pttm) REVERT: P 18 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8381 (mmmm) REVERT: P 84 ILE cc_start: 0.8912 (OUTLIER) cc_final: 0.8670 (pp) REVERT: P 104 GLN cc_start: 0.9106 (mm110) cc_final: 0.8798 (mm-40) REVERT: P 127 ARG cc_start: 0.9063 (mmp-170) cc_final: 0.8640 (tpm170) REVERT: Q 10 PHE cc_start: 0.8655 (p90) cc_final: 0.8359 (p90) REVERT: Q 45 ARG cc_start: 0.9054 (mtm180) cc_final: 0.8666 (ptp-170) REVERT: Q 49 TYR cc_start: 0.8458 (m-10) cc_final: 0.8054 (m-10) REVERT: Q 103 ASN cc_start: 0.9416 (m110) cc_final: 0.9191 (m110) REVERT: Q 120 ASP cc_start: 0.8424 (t0) cc_final: 0.8136 (t0) REVERT: R 26 MET cc_start: 0.8501 (mmp) cc_final: 0.8139 (mmp) REVERT: R 49 LYS cc_start: 0.9483 (mtmt) cc_final: 0.9153 (mmmm) REVERT: S 6 GLN cc_start: 0.6875 (tp40) cc_final: 0.6585 (tp40) REVERT: S 80 LYS cc_start: 0.8726 (tttt) cc_final: 0.8396 (mmtm) REVERT: S 84 TRP cc_start: 0.7143 (m100) cc_final: 0.6313 (m100) REVERT: S 98 TYR cc_start: 0.7740 (m-80) cc_final: 0.7290 (m-80) REVERT: S 120 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.8184 (mmt180) REVERT: S 138 THR cc_start: 0.9000 (p) cc_final: 0.8791 (p) REVERT: S 139 LYS cc_start: 0.8428 (tttt) cc_final: 0.8106 (mtpt) REVERT: T 12 GLN cc_start: 0.9343 (pm20) cc_final: 0.7849 (tp-100) REVERT: T 16 ASN cc_start: 0.9017 (OUTLIER) cc_final: 0.8503 (p0) REVERT: T 66 TYR cc_start: 0.9253 (t80) cc_final: 0.9026 (t80) REVERT: T 70 GLN cc_start: 0.8430 (mm-40) cc_final: 0.7964 (mm-40) REVERT: T 76 LEU cc_start: 0.9615 (OUTLIER) cc_final: 0.9380 (tp) REVERT: T 91 HIS cc_start: 0.8815 (OUTLIER) cc_final: 0.7311 (p-80) REVERT: T 95 ASP cc_start: 0.9030 (m-30) cc_final: 0.8332 (m-30) REVERT: T 109 GLU cc_start: 0.9479 (tp30) cc_final: 0.9139 (tp30) REVERT: T 127 ASN cc_start: 0.8889 (OUTLIER) cc_final: 0.8503 (p0) REVERT: V 1 MET cc_start: 0.8945 (tpp) cc_final: 0.8344 (tpp) REVERT: V 5 LYS cc_start: 0.8632 (tttt) cc_final: 0.7838 (mttm) REVERT: V 80 LYS cc_start: 0.8945 (ttmt) cc_final: 0.8602 (tmtt) REVERT: V 85 TYR cc_start: 0.9166 (OUTLIER) cc_final: 0.8883 (t80) REVERT: W 11 LEU cc_start: 0.9679 (mm) cc_final: 0.8514 (mt) REVERT: W 15 ASN cc_start: 0.9112 (m-40) cc_final: 0.8815 (m110) REVERT: W 18 GLU cc_start: 0.8660 (pp20) cc_final: 0.8445 (pp20) REVERT: W 56 HIS cc_start: 0.7882 (m90) cc_final: 0.7556 (m170) REVERT: W 72 CYS cc_start: 0.9135 (p) cc_final: 0.8034 (p) REVERT: W 80 ASN cc_start: 0.9470 (m-40) cc_final: 0.8928 (m110) REVERT: W 104 LEU cc_start: 0.9364 (mt) cc_final: 0.8799 (mp) REVERT: W 111 MET cc_start: 0.9271 (OUTLIER) cc_final: 0.8456 (pmm) REVERT: W 126 LEU cc_start: 0.9550 (tp) cc_final: 0.9092 (tp) REVERT: W 128 PHE cc_start: 0.9012 (p90) cc_final: 0.8766 (p90) REVERT: X 22 ASN cc_start: 0.9283 (m-40) cc_final: 0.8561 (t0) REVERT: X 26 GLU cc_start: 0.8983 (OUTLIER) cc_final: 0.8478 (mp0) REVERT: X 60 GLU cc_start: 0.8445 (mt-10) cc_final: 0.7487 (mt-10) REVERT: X 98 GLU cc_start: 0.8689 (mm-30) cc_final: 0.8109 (tp30) REVERT: X 110 LYS cc_start: 0.9318 (mttt) cc_final: 0.8811 (mmmm) REVERT: Y 24 VAL cc_start: 0.9062 (t) cc_final: 0.8810 (t) REVERT: Y 26 ASP cc_start: 0.8638 (m-30) cc_final: 0.8062 (m-30) REVERT: Y 58 PHE cc_start: 0.9317 (p90) cc_final: 0.8725 (p90) REVERT: Z 51 MET cc_start: 0.8094 (mmm) cc_final: 0.7814 (mmm) REVERT: Z 63 SER cc_start: 0.8215 (m) cc_final: 0.7588 (t) REVERT: Z 75 LEU cc_start: 0.8477 (tp) cc_final: 0.8128 (tp) REVERT: a 13 LYS cc_start: 0.8975 (mtpp) cc_final: 0.8700 (mtpp) REVERT: a 36 ILE cc_start: 0.9411 (mt) cc_final: 0.9206 (mp) REVERT: a 42 ARG cc_start: 0.8500 (OUTLIER) cc_final: 0.8017 (ptm160) REVERT: a 59 TYR cc_start: 0.9173 (m-80) cc_final: 0.8561 (m-10) REVERT: a 68 TYR cc_start: 0.8545 (m-80) cc_final: 0.8054 (m-80) REVERT: a 91 ASP cc_start: 0.9195 (m-30) cc_final: 0.8686 (m-30) REVERT: b 2 VAL cc_start: 0.9035 (t) cc_final: 0.8716 (p) REVERT: b 5 GLN cc_start: 0.8813 (pm20) cc_final: 0.8460 (pm20) REVERT: b 51 GLN cc_start: 0.9447 (mt0) cc_final: 0.9207 (tt0) REVERT: b 55 THR cc_start: 0.8799 (p) cc_final: 0.8503 (t) REVERT: c 31 GLU cc_start: 0.8556 (pt0) cc_final: 0.7986 (pm20) REVERT: c 35 ASP cc_start: 0.8933 (m-30) cc_final: 0.8269 (t0) REVERT: c 60 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7811 (mt-10) REVERT: f 120 GLU cc_start: 0.9154 (pm20) cc_final: 0.8605 (mp0) REVERT: f 129 PHE cc_start: 0.6463 (OUTLIER) cc_final: 0.5939 (m-80) REVERT: g 6 ILE cc_start: 0.7218 (OUTLIER) cc_final: 0.6334 (mp) REVERT: g 7 MET cc_start: 0.8966 (mmm) cc_final: 0.8327 (tmm) REVERT: g 77 ASP cc_start: 0.8445 (m-30) cc_final: 0.7596 (p0) REVERT: g 112 LEU cc_start: 0.9233 (mp) cc_final: 0.8862 (mm) REVERT: g 205 TYR cc_start: 0.8651 (m-80) cc_final: 0.8282 (m-80) REVERT: g 226 GLN cc_start: 0.8747 (mt0) cc_final: 0.8178 (mp10) REVERT: g 234 HIS cc_start: 0.8726 (t-90) cc_final: 0.8364 (t-90) REVERT: g 309 PHE cc_start: 0.8577 (m-80) cc_final: 0.8041 (m-80) REVERT: d 16 LYS cc_start: 0.9078 (mmmt) cc_final: 0.8849 (mmmt) REVERT: d 20 GLN cc_start: 0.8791 (OUTLIER) cc_final: 0.8476 (tp-100) REVERT: e 25 GLU cc_start: 0.8809 (tt0) cc_final: 0.8418 (tm-30) REVERT: h 7 LYS cc_start: 0.7438 (ttmt) cc_final: 0.7178 (ttpt) REVERT: h 8 LYS cc_start: 0.8601 (ttmp) cc_final: 0.8226 (tttt) REVERT: i 24 ARG cc_start: 0.8242 (ppt-90) cc_final: 0.8027 (ptt-90) REVERT: i 25 GLU cc_start: 0.8487 (tt0) cc_final: 0.7736 (tm-30) REVERT: i 34 GLU cc_start: 0.8531 (pt0) cc_final: 0.7886 (pt0) REVERT: i 58 MET cc_start: 0.8513 (ttp) cc_final: 0.8290 (ttp) REVERT: i 60 HIS cc_start: 0.8421 (t-90) cc_final: 0.7970 (t-90) REVERT: i 64 LYS cc_start: 0.9287 (tttt) cc_final: 0.8782 (pttt) REVERT: i 68 LYS cc_start: 0.8635 (tttt) cc_final: 0.7913 (mttp) REVERT: i 87 ASP cc_start: 0.9216 (m-30) cc_final: 0.8649 (t70) REVERT: i 101 ARG cc_start: 0.9163 (ttm-80) cc_final: 0.8372 (tpm170) REVERT: i 106 GLN cc_start: 0.8580 (mt0) cc_final: 0.8290 (mt0) REVERT: j 30 MET cc_start: 0.4507 (mtt) cc_final: 0.4043 (mtt) REVERT: j 47 LEU cc_start: 0.5159 (OUTLIER) cc_final: 0.4856 (pp) REVERT: m 53 ARG cc_start: 0.7524 (mtm110) cc_final: 0.7179 (mtt180) REVERT: m 59 LYS cc_start: 0.7648 (ttmm) cc_final: 0.7178 (ptmt) outliers start: 249 outliers final: 186 residues processed: 1099 average time/residue: 0.8164 time to fit residues: 1519.6268 Evaluate side-chains 1092 residues out of total 4838 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 866 time to evaluate : 4.889 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 144 ILE Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain A residue 184 LEU Chi-restraints excluded: chain A residue 191 ARG Chi-restraints excluded: chain A residue 204 TYR Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 82 ARG Chi-restraints excluded: chain B residue 106 THR Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 146 GLN Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 198 GLU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain C residue 48 ARG Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 76 GLN Chi-restraints excluded: chain C residue 85 VAL Chi-restraints excluded: chain C residue 86 MET Chi-restraints excluded: chain C residue 93 LYS Chi-restraints excluded: chain C residue 115 HIS Chi-restraints excluded: chain C residue 161 THR Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain D residue 12 VAL Chi-restraints excluded: chain D residue 97 SER Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain D residue 137 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 173 ARG Chi-restraints excluded: chain D residue 174 HIS Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 200 LYS Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain E residue 26 CYS Chi-restraints excluded: chain E residue 73 ASP Chi-restraints excluded: chain E residue 81 THR Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 206 ASP Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 217 THR Chi-restraints excluded: chain E residue 220 THR Chi-restraints excluded: chain F residue 36 GLN Chi-restraints excluded: chain F residue 50 PHE Chi-restraints excluded: chain F residue 61 VAL Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 91 ILE Chi-restraints excluded: chain F residue 116 VAL Chi-restraints excluded: chain F residue 221 ARG Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 122 GLU Chi-restraints excluded: chain G residue 126 ASN Chi-restraints excluded: chain G residue 149 LYS Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 9 LEU Chi-restraints excluded: chain H residue 49 ILE Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 80 GLU Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 116 ARG Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 147 ASN Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 41 LYS Chi-restraints excluded: chain I residue 53 GLN Chi-restraints excluded: chain I residue 60 ILE Chi-restraints excluded: chain I residue 67 TRP Chi-restraints excluded: chain I residue 107 THR Chi-restraints excluded: chain I residue 112 TRP Chi-restraints excluded: chain I residue 138 LYS Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 173 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 27 GLU Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 42 ILE Chi-restraints excluded: chain J residue 60 LEU Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 71 PHE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 104 PHE Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 161 THR Chi-restraints excluded: chain J residue 174 ARG Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 89 ASP Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain L residue 101 GLU Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 131 ILE Chi-restraints excluded: chain M residue 46 THR Chi-restraints excluded: chain N residue 20 ARG Chi-restraints excluded: chain N residue 69 ASN Chi-restraints excluded: chain N residue 72 LEU Chi-restraints excluded: chain N residue 103 GLU Chi-restraints excluded: chain N residue 118 ILE Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain O residue 19 ILE Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 43 THR Chi-restraints excluded: chain O residue 47 LYS Chi-restraints excluded: chain O residue 93 THR Chi-restraints excluded: chain O residue 107 ARG Chi-restraints excluded: chain O residue 121 VAL Chi-restraints excluded: chain O residue 129 LYS Chi-restraints excluded: chain P residue 15 TYR Chi-restraints excluded: chain P residue 18 LYS Chi-restraints excluded: chain P residue 56 LEU Chi-restraints excluded: chain P residue 82 ASN Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 96 VAL Chi-restraints excluded: chain P residue 105 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 39 VAL Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 123 ARG Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 95 HIS Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 55 HIS Chi-restraints excluded: chain S residue 71 GLN Chi-restraints excluded: chain S residue 97 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 120 ARG Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain T residue 8 ASP Chi-restraints excluded: chain T residue 16 ASN Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 91 HIS Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain T residue 126 ASP Chi-restraints excluded: chain T residue 127 ASN Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 29 THR Chi-restraints excluded: chain U residue 40 ASN Chi-restraints excluded: chain U residue 106 ILE Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 60 ARG Chi-restraints excluded: chain V residue 85 TYR Chi-restraints excluded: chain W residue 2 THR Chi-restraints excluded: chain W residue 92 ASN Chi-restraints excluded: chain W residue 111 MET Chi-restraints excluded: chain W residue 112 ASP Chi-restraints excluded: chain X residue 9 LEU Chi-restraints excluded: chain X residue 26 GLU Chi-restraints excluded: chain X residue 40 SER Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain X residue 144 ARG Chi-restraints excluded: chain Y residue 10 ARG Chi-restraints excluded: chain Y residue 13 ILE Chi-restraints excluded: chain Y residue 18 LEU Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Z residue 40 VAL Chi-restraints excluded: chain Z residue 70 LYS Chi-restraints excluded: chain Z residue 83 LEU Chi-restraints excluded: chain Z residue 92 VAL Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 42 ARG Chi-restraints excluded: chain a residue 83 ILE Chi-restraints excluded: chain a residue 87 ARG Chi-restraints excluded: chain b residue 19 HIS Chi-restraints excluded: chain b residue 24 LEU Chi-restraints excluded: chain b residue 33 LEU Chi-restraints excluded: chain b residue 46 VAL Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 41 VAL Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 64 ARG Chi-restraints excluded: chain f residue 92 ARG Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 129 PHE Chi-restraints excluded: chain f residue 148 THR Chi-restraints excluded: chain g residue 6 ILE Chi-restraints excluded: chain g residue 50 GLU Chi-restraints excluded: chain g residue 67 HIS Chi-restraints excluded: chain g residue 92 LEU Chi-restraints excluded: chain g residue 188 LEU Chi-restraints excluded: chain g residue 206 ILE Chi-restraints excluded: chain d residue 20 GLN Chi-restraints excluded: chain d residue 21 CYS Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain e residue 46 ASN Chi-restraints excluded: chain e residue 49 LEU Chi-restraints excluded: chain i residue 23 LYS Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 47 VAL Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain j residue 38 GLU Chi-restraints excluded: chain j residue 47 LEU Chi-restraints excluded: chain j residue 59 ILE Chi-restraints excluded: chain j residue 76 VAL Chi-restraints excluded: chain j residue 96 ILE Chi-restraints excluded: chain j residue 142 TYR Chi-restraints excluded: chain j residue 143 GLU Chi-restraints excluded: chain j residue 230 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 738 random chunks: chunk 465 optimal weight: 10.0000 chunk 623 optimal weight: 5.9990 chunk 179 optimal weight: 2.9990 chunk 539 optimal weight: 3.9990 chunk 86 optimal weight: 10.0000 chunk 162 optimal weight: 10.0000 chunk 586 optimal weight: 10.0000 chunk 245 optimal weight: 0.6980 chunk 602 optimal weight: 5.9990 chunk 74 optimal weight: 10.0000 chunk 108 optimal weight: 10.0000 overall best weight: 3.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 146 GLN ** B 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 233 ASN ** E 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 7 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 ASN ** Z 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.086542 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.066802 restraints weight = 380566.803| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 61)----------------| | r_work = 0.3340 r_free = 0.3340 target = 0.068499 restraints weight = 164571.803| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.069490 restraints weight = 100910.134| |-----------------------------------------------------------------------------| r_work (final): 0.3340 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3340 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3340 r_free = 0.3340 target_work(ls_wunit_k1) = 0.068 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3340 r_free = 0.3340 target_work(ls_wunit_k1) = 0.068 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| r_final: 0.3340 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8123 moved from start: 0.5413 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.322 89066 Z= 0.306 Angle : 0.813 59.200 129357 Z= 0.425 Chirality : 0.044 1.571 16167 Planarity : 0.006 0.161 9565 Dihedral : 25.671 179.400 35350 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 24.44 Ramachandran Plot: Outliers : 1.54 % Allowed : 10.95 % Favored : 87.51 % Rotamer: Outliers : 5.55 % Allowed : 32.87 % Favored : 61.58 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 0.46 % Cis-general : 0.00 % Twisted Proline : 1.38 % Twisted General : 0.06 % 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: -1.84 (0.11), residues: 5581 helix: 0.80 (0.13), residues: 1690 sheet: -1.44 (0.16), residues: 971 loop : -2.48 (0.11), residues: 2920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP V 83 HIS 0.022 0.001 HIS T 64 PHE 0.116 0.002 PHE C 220 TYR 0.031 0.002 TYR T 66 ARG 0.103 0.001 ARG I 92 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 24270.70 seconds wall clock time: 430 minutes 35.27 seconds (25835.27 seconds total)