Starting phenix.real_space_refine on Thu Mar 14 22:54:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j79_2660/03_2024/3j79_2660.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j79_2660/03_2024/3j79_2660.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j79_2660/03_2024/3j79_2660.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j79_2660/03_2024/3j79_2660.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j79_2660/03_2024/3j79_2660.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j79_2660/03_2024/3j79_2660.pdb" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.044 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 5 6.06 5 P 3460 5.49 5 Mg 163 5.21 5 S 223 5.16 5 C 65240 2.51 5 N 22831 2.21 5 O 32592 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D GLU 36": "OE1" <-> "OE2" Residue "D GLU 117": "OE1" <-> "OE2" Residue "D ARG 163": "NH1" <-> "NH2" Residue "D ARG 200": "NH1" <-> "NH2" Residue "D ARG 227": "NH1" <-> "NH2" Residue "D ARG 242": "NH1" <-> "NH2" Residue "E GLU 38": "OE1" <-> "OE2" Residue "E ARG 58": "NH1" <-> "NH2" Residue "E GLU 59": "OE1" <-> "OE2" Residue "E GLU 113": "OE1" <-> "OE2" Residue "E ARG 117": "NH1" <-> "NH2" Residue "E GLU 187": "OE1" <-> "OE2" Residue "E ARG 234": "NH1" <-> "NH2" Residue "E ARG 241": "NH1" <-> "NH2" Residue "E ARG 256": "NH1" <-> "NH2" Residue "E ARG 272": "NH1" <-> "NH2" Residue "E ARG 275": "NH1" <-> "NH2" Residue "E ARG 281": "NH1" <-> "NH2" Residue "E GLU 316": "OE1" <-> "OE2" Residue "F ARG 33": "NH1" <-> "NH2" Residue "F ARG 48": "NH1" <-> "NH2" Residue "F GLU 61": "OE1" <-> "OE2" Residue "F ARG 86": "NH1" <-> "NH2" Residue "F ARG 97": "NH1" <-> "NH2" Residue "F ARG 109": "NH1" <-> "NH2" Residue "F ARG 113": "NH1" <-> "NH2" Residue "F GLU 179": "OE1" <-> "OE2" Residue "F ARG 190": "NH1" <-> "NH2" Residue "F GLU 349": "OE1" <-> "OE2" Residue "G GLU 25": "OE1" <-> "OE2" Residue "G ARG 35": "NH1" <-> "NH2" Residue "G ARG 51": "NH1" <-> "NH2" Residue "G ARG 92": "NH1" <-> "NH2" Residue "G ARG 93": "NH1" <-> "NH2" Residue "G ARG 137": "NH1" <-> "NH2" Residue "G ARG 141": "NH1" <-> "NH2" Residue "G ARG 145": "NH1" <-> "NH2" Residue "H ARG 39": "NH1" <-> "NH2" Residue "H ARG 70": "NH1" <-> "NH2" Residue "H ARG 92": "NH1" <-> "NH2" Residue "H ARG 110": "NH1" <-> "NH2" Residue "H GLU 112": "OE1" <-> "OE2" Residue "H ARG 114": "NH1" <-> "NH2" Residue "H ARG 123": "NH1" <-> "NH2" Residue "H ARG 167": "NH1" <-> "NH2" Residue "I ARG 36": "NH1" <-> "NH2" Residue "I ARG 51": "NH1" <-> "NH2" Residue "I GLU 55": "OE1" <-> "OE2" Residue "I ARG 102": "NH1" <-> "NH2" Residue "I ARG 170": "NH1" <-> "NH2" Residue "I ARG 211": "NH1" <-> "NH2" Residue "J ARG 76": "NH1" <-> "NH2" Residue "J GLU 119": "OE1" <-> "OE2" Residue "J GLU 161": "OE1" <-> "OE2" Residue "J GLU 223": "OE1" <-> "OE2" Residue "J ARG 269": "NH1" <-> "NH2" Residue "K GLU 5": "OE1" <-> "OE2" Residue "K GLU 55": "OE1" <-> "OE2" Residue "K GLU 74": "OE1" <-> "OE2" Residue "K ARG 81": "NH1" <-> "NH2" Residue "K ARG 84": "NH1" <-> "NH2" Residue "K ARG 124": "NH1" <-> "NH2" Residue "K GLU 156": "OE1" <-> "OE2" Residue "K ARG 193": "NH1" <-> "NH2" Residue "L ARG 19": "NH1" <-> "NH2" Residue "L ARG 22": "NH1" <-> "NH2" Residue "L ARG 34": "NH1" <-> "NH2" Residue "L ARG 41": "NH1" <-> "NH2" Residue "L GLU 78": "OE1" <-> "OE2" Residue "L ARG 100": "NH1" <-> "NH2" Residue "L GLU 106": "OE1" <-> "OE2" Residue "L GLU 113": "OE1" <-> "OE2" Residue "L GLU 164": "OE1" <-> "OE2" Residue "L GLU 172": "OE1" <-> "OE2" Residue "L ARG 191": "NH1" <-> "NH2" Residue "L ARG 197": "NH1" <-> "NH2" Residue "L ARG 198": "NH1" <-> "NH2" Residue "L ARG 201": "NH1" <-> "NH2" Residue "M GLU 91": "OE1" <-> "OE2" Residue "M GLU 98": "OE1" <-> "OE2" Residue "M GLU 123": "OE1" <-> "OE2" Residue "N GLU 9": "OE1" <-> "OE2" Residue "N GLU 34": "OE1" <-> "OE2" Residue "N GLU 79": "OE1" <-> "OE2" Residue "N GLU 137": "OE1" <-> "OE2" Residue "O ARG 21": "NH1" <-> "NH2" Residue "O ARG 42": "NH1" <-> "NH2" Residue "O ARG 59": "NH1" <-> "NH2" Residue "O GLU 89": "OE1" <-> "OE2" Residue "P ARG 24": "NH1" <-> "NH2" Residue "P ARG 38": "NH1" <-> "NH2" Residue "P ARG 44": "NH1" <-> "NH2" Residue "P ARG 67": "NH1" <-> "NH2" Residue "P GLU 103": "OE1" <-> "OE2" Residue "P ARG 186": "NH1" <-> "NH2" Residue "P ARG 195": "NH1" <-> "NH2" Residue "P ARG 196": "NH1" <-> "NH2" Residue "Q ARG 3": "NH1" <-> "NH2" Residue "Q ARG 24": "NH1" <-> "NH2" Residue "Q ARG 32": "NH1" <-> "NH2" Residue "Q GLU 56": "OE1" <-> "OE2" Residue "Q GLU 58": "OE1" <-> "OE2" Residue "Q ARG 98": "NH1" <-> "NH2" Residue "Q ARG 153": "NH1" <-> "NH2" Residue "Q GLU 202": "OE1" <-> "OE2" Residue "R GLU 25": "OE1" <-> "OE2" Residue "R ARG 85": "NH1" <-> "NH2" Residue "R ARG 141": "NH1" <-> "NH2" Residue "R ARG 160": "NH1" <-> "NH2" Residue "R ARG 195": "NH1" <-> "NH2" Residue "R ARG 281": "NH1" <-> "NH2" Residue "S ARG 57": "NH1" <-> "NH2" Residue "S GLU 113": "OE1" <-> "OE2" Residue "S ARG 145": "NH1" <-> "NH2" Residue "S ARG 177": "NH1" <-> "NH2" Residue "T ARG 37": "NH1" <-> "NH2" Residue "T ARG 109": "NH1" <-> "NH2" Residue "U ARG 21": "NH1" <-> "NH2" Residue "U ARG 35": "NH1" <-> "NH2" Residue "U GLU 66": "OE1" <-> "OE2" Residue "U ARG 76": "NH1" <-> "NH2" Residue "U ARG 80": "NH1" <-> "NH2" Residue "U GLU 102": "OE1" <-> "OE2" Residue "U ARG 104": "NH1" <-> "NH2" Residue "U GLU 109": "OE1" <-> "OE2" Residue "U ARG 122": "NH1" <-> "NH2" Residue "U ARG 124": "NH1" <-> "NH2" Residue "U ARG 126": "NH1" <-> "NH2" Residue "U ARG 134": "NH1" <-> "NH2" Residue "U ARG 144": "NH1" <-> "NH2" Residue "U ARG 178": "NH1" <-> "NH2" Residue "V ARG 13": "NH1" <-> "NH2" Residue "V ARG 80": "NH1" <-> "NH2" Residue "V ARG 84": "NH1" <-> "NH2" Residue "V GLU 86": "OE1" <-> "OE2" Residue "V ARG 98": "NH1" <-> "NH2" Residue "V ARG 109": "NH1" <-> "NH2" Residue "V GLU 153": "OE1" <-> "OE2" Residue "W GLU 53": "OE1" <-> "OE2" Residue "W ARG 113": "NH1" <-> "NH2" Residue "W ARG 127": "NH1" <-> "NH2" Residue "W ARG 128": "NH1" <-> "NH2" Residue "X ARG 117": "NH1" <-> "NH2" Residue "X ARG 121": "NH1" <-> "NH2" Residue "Y GLU 125": "OE1" <-> "OE2" Residue "Y GLU 182": "OE1" <-> "OE2" Residue "Z ARG 11": "NH1" <-> "NH2" Residue "Z ARG 59": "NH1" <-> "NH2" Residue "0 ARG 19": "NH1" <-> "NH2" Residue "1 ARG 17": "NH1" <-> "NH2" Residue "1 ARG 18": "NH1" <-> "NH2" Residue "1 GLU 47": "OE1" <-> "OE2" Residue "1 GLU 110": "OE1" <-> "OE2" Residue "1 GLU 132": "OE1" <-> "OE2" Residue "2 GLU 106": "OE1" <-> "OE2" Residue "3 GLU 27": "OE1" <-> "OE2" Residue "3 ARG 105": "NH1" <-> "NH2" Residue "4 ARG 32": "NH1" <-> "NH2" Residue "4 ARG 41": "NH1" <-> "NH2" Residue "5 GLU 62": "OE1" <-> "OE2" Residue "5 GLU 73": "OE1" <-> "OE2" Residue "5 GLU 89": "OE1" <-> "OE2" Residue "5 ARG 109": "NH1" <-> "NH2" Residue "5 ARG 113": "NH1" <-> "NH2" Residue "5 ARG 116": "NH1" <-> "NH2" Residue "5 GLU 140": "OE1" <-> "OE2" Residue "5 ARG 160": "NH1" <-> "NH2" Residue "5 ARG 170": "NH1" <-> "NH2" Residue "5 ARG 173": "NH1" <-> "NH2" Residue "5 ARG 231": "NH1" <-> "NH2" Residue "5 ARG 245": "NH1" <-> "NH2" Residue "5 GLU 246": "OE1" <-> "OE2" Residue "6 ARG 30": "NH1" <-> "NH2" Residue "6 ARG 38": "NH1" <-> "NH2" Residue "6 ARG 56": "NH1" <-> "NH2" Residue "6 PHE 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 43": "OE1" <-> "OE2" Residue "7 ARG 58": "NH1" <-> "NH2" Residue "7 GLU 84": "OE1" <-> "OE2" Residue "8 ARG 19": "NH1" <-> "NH2" Residue "8 ARG 41": "NH1" <-> "NH2" Residue "8 ARG 45": "NH1" <-> "NH2" Residue "8 ARG 111": "NH1" <-> "NH2" Residue "9 GLU 42": "OE1" <-> "OE2" Residue "9 ARG 132": "NH1" <-> "NH2" Residue "a ARG 58": "NH1" <-> "NH2" Residue "a ARG 66": "NH1" <-> "NH2" Residue "b ARG 3": "NH1" <-> "NH2" Residue "b ARG 26": "NH1" <-> "NH2" Residue "b ARG 49": "NH1" <-> "NH2" Residue "b ARG 94": "NH1" <-> "NH2" Residue "c ARG 14": "NH1" <-> "NH2" Residue "c ARG 24": "NH1" <-> "NH2" Residue "c ARG 74": "NH1" <-> "NH2" Residue "d ARG 44": "NH1" <-> "NH2" Residue "d ARG 57": "NH1" <-> "NH2" Residue "e ARG 17": "NH1" <-> "NH2" Residue "e ARG 18": "NH1" <-> "NH2" Residue "e ARG 46": "NH1" <-> "NH2" Residue "f GLU 3": "OE1" <-> "OE2" Residue "f ARG 30": "NH1" <-> "NH2" Residue "f ARG 46": "NH1" <-> "NH2" Residue "g ARG 12": "NH1" <-> "NH2" Residue "g ARG 39": "NH1" <-> "NH2" Residue "h ARG 3": "NH1" <-> "NH2" Residue "h ARG 49": "NH1" <-> "NH2" Residue "i GLU 32": "OE1" <-> "OE2" Residue "i GLU 91": "OE1" <-> "OE2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 124514 Number of models: 1 Model: "" Number of chains: 55 Chain: "A" Number of atoms: 67935 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3191, 67935 Classifications: {'RNA': 3191} Modifications used: {'rna2p_pur': 313, 'rna2p_pyr': 214, 'rna3p_pur': 1394, 'rna3p_pyr': 1270} Link IDs: {'rna2p': 527, 'rna3p': 2663} Chain breaks: 32 Chain: "B" Number of atoms: 2525 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 2525 Classifications: {'RNA': 118} Modifications used: {'rna2p_pur': 8, 'rna2p_pyr': 6, 'rna3p_pur': 58, 'rna3p_pyr': 46} Link IDs: {'rna2p': 14, 'rna3p': 103} Chain: "C" Number of atoms: 3224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 3224 Classifications: {'RNA': 151} Modifications used: {'rna2p_pur': 16, 'rna2p_pyr': 7, 'rna3p_pur': 69, 'rna3p_pyr': 59} Link IDs: {'rna2p': 23, 'rna3p': 127} Chain breaks: 2 Chain: "D" Number of atoms: 1866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1866 Classifications: {'peptide': 247} Link IDs: {'PTRANS': 12, 'TRANS': 234} Chain: "E" Number of atoms: 3061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3061 Classifications: {'peptide': 380} Link IDs: {'PTRANS': 21, 'TRANS': 358} Chain: "F" Number of atoms: 3094 Number of conformers: 1 Conformer: "" Number of residues, atoms: 390, 3094 Classifications: {'peptide': 390} Link IDs: {'PTRANS': 14, 'TRANS': 375} Chain: "G" Number of atoms: 1010 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1010 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 1, 'TRANS': 122} Chain breaks: 3 Chain: "H" Number of atoms: 1460 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1460 Classifications: {'peptide': 185} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 178} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 1684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1684 Classifications: {'peptide': 207} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 201} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "J" Number of atoms: 1873 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1873 Classifications: {'peptide': 229} Link IDs: {'PTRANS': 10, 'TRANS': 218} Chain breaks: 1 Chain: "K" Number of atoms: 1659 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1659 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 192} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "L" Number of atoms: 1761 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1761 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 9, 'TRANS': 201} Chain: "M" Number of atoms: 996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 996 Classifications: {'peptide': 132} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 125} Chain: "N" Number of atoms: 1197 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1197 Classifications: {'peptide': 146} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 141} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "O" Number of atoms: 1172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1172 Classifications: {'peptide': 147} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 140} Chain: "P" Number of atoms: 1697 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1697 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 195} Chain: "Q" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1544 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 10, 'TRANS': 178} Chain breaks: 1 Chain: "R" Number of atoms: 2045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 2045 Classifications: {'peptide': 252} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 245} Chain breaks: 3 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "S" Number of atoms: 1502 Number of conformers: 1 Conformer: "" Number of residues, atoms: 186, 1502 Classifications: {'peptide': 186} Link IDs: {'PTRANS': 10, 'TRANS': 175} Chain: "T" Number of atoms: 1505 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1505 Classifications: {'peptide': 181} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 178} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "U" Number of atoms: 1496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1496 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 7, 'TRANS': 172} Chain: "V" Number of atoms: 1275 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1275 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 7, 'TRANS': 147} Chain: "W" Number of atoms: 1318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1318 Classifications: {'peptide': 170} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 5, 'TRANS': 164} Chain breaks: 1 Unresolved non-hydrogen bonds: 61 Unresolved non-hydrogen angles: 74 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 4, 'ASN:plan1': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 30 Chain: "X" Number of atoms: 824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 824 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 2, 'TRANS': 94} Chain: "Y" Number of atoms: 796 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 796 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 3, 'TRANS': 97} Chain: "Z" Number of atoms: 1000 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 1000 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 3, 'TRANS': 117} Chain: "0" Number of atoms: 521 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 521 Classifications: {'peptide': 62} Link IDs: {'PTRANS': 1, 'TRANS': 60} Chain: "1" Number of atoms: 1134 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1134 Classifications: {'peptide': 140} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 134} Chain breaks: 1 Chain: "2" Number of atoms: 830 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 830 Classifications: {'peptide': 104} Link IDs: {'PTRANS': 2, 'TRANS': 101} Chain breaks: 3 Chain: "3" Number of atoms: 994 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 994 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 3, 'TRANS': 115} Chain: "4" Number of atoms: 555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 66, 555 Classifications: {'peptide': 66} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 63} Chain: "5" Number of atoms: 1879 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1879 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 213} Chain: "6" Number of atoms: 740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 740 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 1, 'TRANS': 96} Chain: "7" Number of atoms: 793 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 793 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain breaks: 1 Chain: "8" Number of atoms: 1036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1036 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 5, 'TRANS': 119} Chain: "9" Number of atoms: 844 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 844 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 4, 'TRANS': 98} Chain: "a" Number of atoms: 858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 858 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 4, 'TRANS': 101} Chain: "b" Number of atoms: 756 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 756 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain breaks: 1 Chain: "c" Number of atoms: 705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 705 Classifications: {'peptide': 89} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 3, 'TRANS': 85} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "d" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 603 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 3, 'TRANS': 68} Chain breaks: 1 Chain: "e" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 388 Classifications: {'peptide': 43} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 40} Chain breaks: 1 Chain: "f" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 413 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 3, 'TRANS': 47} Chain: "g" Number of atoms: 342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 37, 342 Classifications: {'peptide': 37} Link IDs: {'TRANS': 36} Chain: "h" Number of atoms: 658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 658 Classifications: {'peptide': 85} Link IDs: {'PTRANS': 1, 'TRANS': 83} Chain: "i" Number of atoms: 778 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 778 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "A" Number of atoms: 153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 153 Unusual residues: {' MG': 153} Classifications: {'undetermined': 153} Link IDs: {None: 152} Chain: "B" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Unusual residues: {' MG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' MG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "Q" 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: "c" 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: "h" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "i" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM A0ET8 SG CYS a 44 122.067 155.220 194.614 1.00117.20 S ATOM A0F1O SG CYS a 84 119.011 156.949 196.168 1.00126.62 S ATOM A0FWH SG CYS c 22 141.316 112.603 161.075 1.00 80.77 S ATOM A0G00 SG CYS c 37 138.465 111.727 159.206 1.00 78.43 S ATOM A0G0H SG CYS c 40 140.553 108.483 160.792 1.00 85.94 S ATOM A0H7P SG CYS f 20 80.869 128.507 66.301 1.00 96.22 S ATOM A0H8F SG CYS f 23 84.565 130.749 66.859 1.00104.00 S ATOM A0HAX SG CYS f 34 83.442 128.631 64.224 1.00102.33 S ATOM A0HC4 SG CYS f 39 84.166 127.565 67.399 1.00118.41 S ATOM A0HWZ SG CYS h 39 104.011 159.354 189.465 1.00 87.90 S ATOM A0HXN SG CYS h 42 105.422 162.468 189.973 1.00107.61 S ATOM A0I0S SG CYS h 57 106.430 160.661 187.415 1.00105.99 S ATOM A0I1G SG CYS h 60 107.494 159.643 190.689 1.00117.58 S ATOM A0I96 SG CYS i 12 69.768 53.121 145.217 1.00120.19 S ATOM A0I9Z SG CYS i 16 68.323 49.730 146.981 1.00165.24 S ATOM A0IMZ SG CYS i 73 67.054 53.412 147.392 1.00127.64 S ATOM A0INL SG CYS i 76 70.340 51.604 149.624 1.00176.39 S Time building chain proxies: 45.98, per 1000 atoms: 0.37 Number of scatterers: 124514 At special positions: 0 Unit cell: (210.38, 227.8, 247.9, 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 5 29.99 S 223 16.00 P 3460 15.00 Mg 163 11.99 O 32592 8.00 N 22831 7.00 C 65240 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: 49.41 Conformation dependent library (CDL) restraints added in 7.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN a 200 " pdb="ZN ZN a 200 " - pdb=" SG CYS a 44 " pdb="ZN ZN a 200 " - pdb=" SG CYS a 84 " pdb=" ZN c 100 " pdb="ZN ZN c 100 " - pdb=" SG CYS c 22 " pdb="ZN ZN c 100 " - pdb=" SG CYS c 37 " pdb="ZN ZN c 100 " - pdb=" SG CYS c 40 " pdb=" ZN f 100 " pdb="ZN ZN f 100 " - pdb=" SG CYS f 39 " pdb="ZN ZN f 100 " - pdb=" SG CYS f 34 " pdb="ZN ZN f 100 " - pdb=" SG CYS f 23 " pdb="ZN ZN f 100 " - pdb=" SG CYS f 20 " pdb=" ZN h 100 " pdb="ZN ZN h 100 " - pdb=" SG CYS h 60 " pdb="ZN ZN h 100 " - pdb=" SG CYS h 42 " pdb="ZN ZN h 100 " - pdb=" SG CYS h 57 " pdb="ZN ZN h 100 " - pdb=" SG CYS h 39 " pdb=" ZN i 201 " pdb="ZN ZN i 201 " - pdb=" SG CYS i 73 " pdb="ZN ZN i 201 " - pdb=" SG CYS i 76 " pdb="ZN ZN i 201 " - pdb=" SG CYS i 12 " pdb="ZN ZN i 201 " - pdb=" SG CYS i 16 " Number of angles added : 18 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11712 Finding SS restraints... Secondary structure from input PDB file: 226 helices and 67 sheets defined 40.7% alpha, 13.8% beta 1044 base pairs and 1897 stacking pairs defined. Time for finding SS restraints: 40.07 Creating SS restraints... Processing helix chain 'D' and resid 5 through 12 removed outlier: 3.972A pdb=" N GLY D 11 " --> pdb=" O GLY D 7 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ARG D 12 " --> pdb=" O GLN D 8 " (cutoff:3.500A) Processing helix chain 'D' and resid 33 through 39 Processing helix chain 'D' and resid 105 through 107 No H-bonds generated for 'chain 'D' and resid 105 through 107' Processing helix chain 'D' and resid 173 through 177 removed outlier: 3.745A pdb=" N LYS D 177 " --> pdb=" O ARG D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 181 through 190 removed outlier: 3.545A pdb=" N ALA D 185 " --> pdb=" O LYS D 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 200 through 204 Processing helix chain 'D' and resid 205 through 209 Processing helix chain 'E' and resid 13 through 17 removed outlier: 3.692A pdb=" N LEU E 17 " --> pdb=" O LEU E 14 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 117 removed outlier: 3.613A pdb=" N ARG E 117 " --> pdb=" O GLU E 113 " (cutoff:3.500A) Processing helix chain 'E' and resid 137 through 152 removed outlier: 3.811A pdb=" N LYS E 141 " --> pdb=" O PRO E 137 " (cutoff:3.500A) Processing helix chain 'E' and resid 162 through 166 Processing helix chain 'E' and resid 184 through 196 Processing helix chain 'E' and resid 201 through 205 Processing helix chain 'E' and resid 225 through 231 Processing helix chain 'E' and resid 344 through 349 Processing helix chain 'E' and resid 369 through 378 Processing helix chain 'F' and resid 25 through 30 Processing helix chain 'F' and resid 33 through 47 removed outlier: 3.538A pdb=" N ASN F 47 " --> pdb=" O ASN F 43 " (cutoff:3.500A) Processing helix chain 'F' and resid 116 through 133 Processing helix chain 'F' and resid 133 through 141 Processing helix chain 'F' and resid 156 through 161 Processing helix chain 'F' and resid 163 through 175 Processing helix chain 'F' and resid 176 through 186 Processing helix chain 'F' and resid 191 through 197 removed outlier: 4.424A pdb=" N GLY F 194 " --> pdb=" O ALA F 191 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS F 195 " --> pdb=" O GLY F 192 " (cutoff:3.500A) Processing helix chain 'F' and resid 216 through 222 Processing helix chain 'F' and resid 236 through 241 Processing helix chain 'F' and resid 242 through 245 Processing helix chain 'F' and resid 254 through 264 Processing helix chain 'F' and resid 288 through 295 Processing helix chain 'F' and resid 295 through 302 Processing helix chain 'F' and resid 321 through 329 Processing helix chain 'F' and resid 331 through 345 removed outlier: 3.601A pdb=" N LYS F 345 " --> pdb=" O LEU F 341 " (cutoff:3.500A) Processing helix chain 'F' and resid 346 through 395 removed outlier: 3.939A pdb=" N LYS F 350 " --> pdb=" O SER F 346 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS F 355 " --> pdb=" O SER F 351 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU F 356 " --> pdb=" O LYS F 352 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ILE F 363 " --> pdb=" O VAL F 359 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N GLN F 364 " --> pdb=" O GLN F 360 " (cutoff:3.500A) Processing helix chain 'G' and resid 28 through 41 Processing helix chain 'G' and resid 72 through 85 removed outlier: 3.998A pdb=" N LYS G 85 " --> pdb=" O GLU G 81 " (cutoff:3.500A) Processing helix chain 'G' and resid 136 through 141 removed outlier: 3.893A pdb=" N ARG G 140 " --> pdb=" O TYR G 136 " (cutoff:3.500A) Processing helix chain 'G' and resid 149 through 153 Processing helix chain 'G' and resid 155 through 166 Processing helix chain 'H' and resid 62 through 85 removed outlier: 3.537A pdb=" N LEU H 66 " --> pdb=" O VAL H 62 " (cutoff:3.500A) Processing helix chain 'H' and resid 149 through 165 Processing helix chain 'I' and resid 112 through 114 No H-bonds generated for 'chain 'I' and resid 112 through 114' Processing helix chain 'I' and resid 116 through 119 removed outlier: 4.082A pdb=" N LYS I 119 " --> pdb=" O ASN I 116 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 116 through 119' Processing helix chain 'I' and resid 120 through 131 removed outlier: 3.553A pdb=" N PHE I 124 " --> pdb=" O LEU I 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 139 through 149 removed outlier: 3.664A pdb=" N LEU I 149 " --> pdb=" O LYS I 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 159 through 173 Processing helix chain 'I' and resid 173 through 197 Proline residue: I 192 - end of helix Processing helix chain 'I' and resid 197 through 206 Processing helix chain 'J' and resid 72 through 88 removed outlier: 6.320A pdb=" N GLN J 78 " --> pdb=" O TYR J 74 " (cutoff:3.500A) Processing helix chain 'J' and resid 91 through 97 Processing helix chain 'J' and resid 102 through 116 removed outlier: 3.955A pdb=" N ALA J 115 " --> pdb=" O ASN J 111 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N TYR J 116 " --> pdb=" O PHE J 112 " (cutoff:3.500A) Processing helix chain 'J' and resid 120 through 131 Processing helix chain 'J' and resid 152 through 162 Processing helix chain 'J' and resid 177 through 191 removed outlier: 4.547A pdb=" N PHE J 182 " --> pdb=" O GLU J 178 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N LEU J 183 " --> pdb=" O LEU J 179 " (cutoff:3.500A) Proline residue: J 184 - end of helix Processing helix chain 'J' and resid 199 through 206 Processing helix chain 'J' and resid 224 through 239 Processing helix chain 'J' and resid 242 through 248 removed outlier: 3.999A pdb=" N ARG J 246 " --> pdb=" O ASN J 242 " (cutoff:3.500A) Processing helix chain 'J' and resid 255 through 268 Processing helix chain 'J' and resid 268 through 283 Processing helix chain 'K' and resid 14 through 30 removed outlier: 3.946A pdb=" N GLN K 30 " --> pdb=" O LEU K 26 " (cutoff:3.500A) Processing helix chain 'K' and resid 36 through 39 Processing helix chain 'K' and resid 45 through 59 Processing helix chain 'K' and resid 74 through 86 Processing helix chain 'K' and resid 92 through 100 Processing helix chain 'K' and resid 119 through 122 Processing helix chain 'K' and resid 123 through 128 Processing helix chain 'K' and resid 137 through 144 Processing helix chain 'K' and resid 149 through 186 removed outlier: 4.141A pdb=" N ASN K 186 " --> pdb=" O THR K 182 " (cutoff:3.500A) Processing helix chain 'K' and resid 189 through 199 Processing helix chain 'L' and resid 16 through 19 Processing helix chain 'L' and resid 26 through 45 Processing helix chain 'L' and resid 60 through 65 removed outlier: 4.055A pdb=" N TYR L 64 " --> pdb=" O PRO L 60 " (cutoff:3.500A) Processing helix chain 'L' and resid 75 through 83 Processing helix chain 'L' and resid 85 through 92 Processing helix chain 'L' and resid 104 through 122 Processing helix chain 'L' and resid 144 through 154 Processing helix chain 'L' and resid 177 through 179 No H-bonds generated for 'chain 'L' and resid 177 through 179' Processing helix chain 'L' and resid 184 through 195 Processing helix chain 'L' and resid 195 through 211 Processing helix chain 'M' and resid 121 through 126 Processing helix chain 'M' and resid 128 through 134 removed outlier: 3.789A pdb=" N ALA M 134 " --> pdb=" O LYS M 130 " (cutoff:3.500A) Processing helix chain 'N' and resid 9 through 16 removed outlier: 3.763A pdb=" N TYR N 13 " --> pdb=" O GLU N 9 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 74 No H-bonds generated for 'chain 'N' and resid 72 through 74' Processing helix chain 'N' and resid 88 through 100 Processing helix chain 'N' and resid 100 through 108 Processing helix chain 'N' and resid 108 through 123 Processing helix chain 'N' and resid 124 through 150 Processing helix chain 'O' and resid 2 through 5 Processing helix chain 'O' and resid 6 through 11 removed outlier: 3.659A pdb=" N LYS O 10 " --> pdb=" O LYS O 6 " (cutoff:3.500A) Processing helix chain 'O' and resid 41 through 49 Processing helix chain 'O' and resid 76 through 82 removed outlier: 4.299A pdb=" N TRP O 79 " --> pdb=" O ASP O 76 " (cutoff:3.500A) Processing helix chain 'O' and resid 83 through 93 Processing helix chain 'O' and resid 130 through 140 Processing helix chain 'P' and resid 3 through 14 removed outlier: 3.534A pdb=" N LYS P 13 " --> pdb=" O GLU P 9 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS P 14 " --> pdb=" O ILE P 10 " (cutoff:3.500A) Processing helix chain 'P' and resid 16 through 33 removed outlier: 3.519A pdb=" N GLN P 32 " --> pdb=" O TRP P 28 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 51 Processing helix chain 'P' and resid 83 through 87 Processing helix chain 'P' and resid 97 through 109 removed outlier: 4.287A pdb=" N SER P 109 " --> pdb=" O LYS P 105 " (cutoff:3.500A) Processing helix chain 'P' and resid 140 through 146 removed outlier: 3.816A pdb=" N ASN P 146 " --> pdb=" O ALA P 142 " (cutoff:3.500A) Processing helix chain 'P' and resid 149 through 158 Proline residue: P 155 - end of helix Processing helix chain 'P' and resid 159 through 164 removed outlier: 3.639A pdb=" N GLY P 164 " --> pdb=" O GLU P 161 " (cutoff:3.500A) Processing helix chain 'P' and resid 166 through 173 Processing helix chain 'P' and resid 179 through 183 removed outlier: 3.714A pdb=" N ALA P 183 " --> pdb=" O HIS P 180 " (cutoff:3.500A) Processing helix chain 'P' and resid 188 through 198 Processing helix chain 'Q' and resid 61 through 80 Processing helix chain 'Q' and resid 144 through 157 Processing helix chain 'Q' and resid 177 through 187 Processing helix chain 'R' and resid 9 through 16 Processing helix chain 'R' and resid 20 through 26 Processing helix chain 'R' and resid 30 through 38 removed outlier: 3.538A pdb=" N ALA R 35 " --> pdb=" O ARG R 31 " (cutoff:3.500A) Processing helix chain 'R' and resid 81 through 87 removed outlier: 4.043A pdb=" N ILE R 84 " --> pdb=" O LYS R 81 " (cutoff:3.500A) Processing helix chain 'R' and resid 94 through 114 Processing helix chain 'R' and resid 159 through 171 removed outlier: 3.708A pdb=" N ALA R 163 " --> pdb=" O ASN R 159 " (cutoff:3.500A) Processing helix chain 'R' and resid 178 through 182 removed outlier: 4.460A pdb=" N ARG R 181 " --> pdb=" O GLY R 178 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N PHE R 182 " --> pdb=" O ASN R 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 178 through 182' Processing helix chain 'R' and resid 190 through 200 removed outlier: 3.634A pdb=" N LEU R 194 " --> pdb=" O ASN R 190 " (cutoff:3.500A) Processing helix chain 'R' and resid 200 through 213 Processing helix chain 'R' and resid 214 through 222 Processing helix chain 'R' and resid 222 through 229 Processing helix chain 'R' and resid 233 through 249 removed outlier: 4.518A pdb=" N GLN R 237 " --> pdb=" O ASP R 233 " (cutoff:3.500A) Processing helix chain 'R' and resid 274 through 293 Processing helix chain 'S' and resid 23 through 40 Processing helix chain 'S' and resid 43 through 54 Processing helix chain 'S' and resid 55 through 59 Processing helix chain 'S' and resid 64 through 72 Processing helix chain 'S' and resid 105 through 115 Processing helix chain 'S' and resid 121 through 129 Processing helix chain 'S' and resid 147 through 151 Processing helix chain 'T' and resid 3 through 15 Processing helix chain 'T' and resid 17 through 19 No H-bonds generated for 'chain 'T' and resid 17 through 19' Processing helix chain 'T' and resid 27 through 33 Processing helix chain 'T' and resid 36 through 47 Processing helix chain 'T' and resid 59 through 71 Processing helix chain 'T' and resid 76 through 80 removed outlier: 3.723A pdb=" N ARG T 80 " --> pdb=" O ILE T 77 " (cutoff:3.500A) Processing helix chain 'T' and resid 83 through 88 Processing helix chain 'T' and resid 89 through 111 Processing helix chain 'T' and resid 115 through 129 Processing helix chain 'T' and resid 133 through 182 Processing helix chain 'U' and resid 42 through 58 Processing helix chain 'U' and resid 61 through 63 No H-bonds generated for 'chain 'U' and resid 61 through 63' Processing helix chain 'U' and resid 107 through 124 Processing helix chain 'U' and resid 126 through 128 No H-bonds generated for 'chain 'U' and resid 126 through 128' Processing helix chain 'U' and resid 145 through 150 Processing helix chain 'V' and resid 29 through 33 removed outlier: 3.595A pdb=" N GLU V 33 " --> pdb=" O LYS V 30 " (cutoff:3.500A) Processing helix chain 'V' and resid 55 through 59 Processing helix chain 'V' and resid 101 through 124 Processing helix chain 'V' and resid 145 through 149 removed outlier: 3.983A pdb=" N ILE V 149 " --> pdb=" O PRO V 146 " (cutoff:3.500A) Processing helix chain 'W' and resid 10 through 12 No H-bonds generated for 'chain 'W' and resid 10 through 12' Processing helix chain 'W' and resid 25 through 37 Processing helix chain 'W' and resid 40 through 53 Processing helix chain 'W' and resid 71 through 77 removed outlier: 3.762A pdb=" N LYS W 74 " --> pdb=" O ASN W 71 " (cutoff:3.500A) Processing helix chain 'W' and resid 84 through 105 Processing helix chain 'W' and resid 108 through 110 No H-bonds generated for 'chain 'W' and resid 108 through 110' Processing helix chain 'W' and resid 188 through 203 Processing helix chain 'X' and resid 46 through 51 Processing helix chain 'X' and resid 56 through 68 Processing helix chain 'X' and resid 99 through 114 removed outlier: 3.700A pdb=" N ILE X 103 " --> pdb=" O SER X 99 " (cutoff:3.500A) Processing helix chain 'Y' and resid 106 through 110 Processing helix chain 'Y' and resid 117 through 128 removed outlier: 3.884A pdb=" N ASN Y 128 " --> pdb=" O ILE Y 124 " (cutoff:3.500A) Processing helix chain 'Y' and resid 139 through 151 Processing helix chain 'Y' and resid 179 through 188 Processing helix chain 'Z' and resid 10 through 21 Processing helix chain 'Z' and resid 22 through 29 Processing helix chain 'Z' and resid 35 through 42 Processing helix chain 'Z' and resid 99 through 101 No H-bonds generated for 'chain 'Z' and resid 99 through 101' Processing helix chain 'Z' and resid 111 through 122 Processing helix chain '0' and resid 40 through 49 Processing helix chain '0' and resid 52 through 56 Processing helix chain '0' and resid 59 through 66 Processing helix chain '1' and resid 58 through 66 Processing helix chain '1' and resid 76 through 78 No H-bonds generated for 'chain '1' and resid 76 through 78' Processing helix chain '1' and resid 92 through 97 removed outlier: 3.612A pdb=" N LEU 1 96 " --> pdb=" O ASP 1 92 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ALA 1 97 " --> pdb=" O ILE 1 93 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 92 through 97' Processing helix chain '1' and resid 98 through 104 removed outlier: 4.159A pdb=" N LYS 1 103 " --> pdb=" O ASP 1 99 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER 1 104 " --> pdb=" O ASP 1 100 " (cutoff:3.500A) Processing helix chain '1' and resid 106 through 124 Processing helix chain '1' and resid 134 through 142 Processing helix chain '2' and resid 5 through 14 Processing helix chain '2' and resid 87 through 96 Processing helix chain '2' and resid 104 through 118 Processing helix chain '3' and resid 5 through 10 removed outlier: 3.937A pdb=" N LEU 3 9 " --> pdb=" O LYS 3 5 " (cutoff:3.500A) Processing helix chain '3' and resid 13 through 37 Processing helix chain '3' and resid 45 through 72 Processing helix chain '3' and resid 87 through 93 Processing helix chain '3' and resid 95 through 101 Processing helix chain '3' and resid 103 through 113 Processing helix chain '4' and resid 11 through 18 Processing helix chain '4' and resid 38 through 67 Processing helix chain '5' and resid 36 through 81 Processing helix chain '5' and resid 105 through 116 Processing helix chain '5' and resid 130 through 139 Processing helix chain '5' and resid 149 through 161 Processing helix chain '5' and resid 179 through 186 removed outlier: 4.389A pdb=" N HIS 5 185 " --> pdb=" O ASP 5 181 " (cutoff:3.500A) Processing helix chain '5' and resid 192 through 203 removed outlier: 4.458A pdb=" N ASP 5 196 " --> pdb=" O HIS 5 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET 5 197 " --> pdb=" O GLY 5 193 " (cutoff:3.500A) Processing helix chain '5' and resid 208 through 215 Processing helix chain '5' and resid 248 through 256 Processing helix chain '6' and resid 9 through 23 Processing helix chain '6' and resid 29 through 40 Processing helix chain '6' and resid 52 through 67 Processing helix chain '6' and resid 76 through 84 Processing helix chain '7' and resid 24 through 29 Processing helix chain '7' and resid 35 through 53 Processing helix chain '7' and resid 60 through 69 Processing helix chain '8' and resid 54 through 58 Processing helix chain '8' and resid 78 through 83 removed outlier: 3.649A pdb=" N GLU 8 83 " --> pdb=" O VAL 8 79 " (cutoff:3.500A) Processing helix chain '8' and resid 84 through 86 No H-bonds generated for 'chain '8' and resid 84 through 86' Processing helix chain '8' and resid 101 through 116 Processing helix chain '9' and resid 70 through 77 removed outlier: 3.504A pdb=" N PHE 9 76 " --> pdb=" O LYS 9 72 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N TYR 9 77 " --> pdb=" O HIS 9 73 " (cutoff:3.500A) Processing helix chain '9' and resid 123 through 127 Processing helix chain 'a' and resid 58 through 65 removed outlier: 3.869A pdb=" N TYR a 63 " --> pdb=" O PRO a 59 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ARG a 64 " --> pdb=" O ALA a 60 " (cutoff:3.500A) Processing helix chain 'a' and resid 66 through 71 removed outlier: 3.725A pdb=" N ARG a 70 " --> pdb=" O ARG a 66 " (cutoff:3.500A) Processing helix chain 'a' and resid 81 through 107 removed outlier: 3.620A pdb=" N GLU a 96 " --> pdb=" O ALA a 92 " (cutoff:3.500A) Processing helix chain 'b' and resid 39 through 53 Processing helix chain 'b' and resid 55 through 68 removed outlier: 3.684A pdb=" N GLY b 68 " --> pdb=" O LEU b 64 " (cutoff:3.500A) Processing helix chain 'b' and resid 69 through 85 Processing helix chain 'b' and resid 86 through 106 Processing helix chain 'c' and resid 7 through 12 Processing helix chain 'c' and resid 53 through 59 Processing helix chain 'c' and resid 69 through 74 Processing helix chain 'c' and resid 75 through 80 Processing helix chain 'd' and resid 7 through 17 Processing helix chain 'd' and resid 56 through 67 Processing helix chain 'e' and resid 6 through 21 removed outlier: 3.626A pdb=" N ARG e 21 " --> pdb=" O ARG e 17 " (cutoff:3.500A) Processing helix chain 'e' and resid 24 through 30 Processing helix chain 'f' and resid 3 through 15 Processing helix chain 'g' and resid 16 through 39 Processing helix chain 'h' and resid 8 through 14 removed outlier: 3.786A pdb=" N THR h 11 " --> pdb=" O VAL h 8 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N LYS h 13 " --> pdb=" O LEU h 10 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 35 Processing helix chain 'h' and resid 73 through 86 Processing helix chain 'i' and resid 36 through 47 Processing sheet with id= A, first strand: chain 'D' and resid 71 through 77 removed outlier: 3.630A pdb=" N ASP D 47 " --> pdb=" O LYS D 60 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ILE D 62 " --> pdb=" O VAL D 45 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N VAL D 45 " --> pdb=" O ILE D 62 " (cutoff:3.500A) removed outlier: 8.309A pdb=" N LYS D 64 " --> pdb=" O GLY D 43 " (cutoff:3.500A) removed outlier: 8.033A pdb=" N GLY D 43 " --> pdb=" O LYS D 64 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'D' and resid 101 through 103 removed outlier: 6.124A pdb=" N VAL D 136 " --> pdb=" O ARG D 149 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N ARG D 149 " --> pdb=" O VAL D 136 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'D' and resid 224 through 225 Processing sheet with id= D, first strand: chain 'E' and resid 42 through 43 removed outlier: 4.822A pdb=" N LEU E 155 " --> pdb=" O ILE E 180 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N VAL E 154 " --> pdb=" O GLY E 91 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLY E 91 " --> pdb=" O VAL E 154 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ARG E 156 " --> pdb=" O ILE E 89 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ILE E 89 " --> pdb=" O ARG E 156 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N ILE E 158 " --> pdb=" O VAL E 87 " (cutoff:3.500A) removed outlier: 7.851A pdb=" N VAL E 87 " --> pdb=" O TRP E 106 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N TRP E 106 " --> pdb=" O VAL E 87 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ILE E 89 " --> pdb=" O THR E 104 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N THR E 104 " --> pdb=" O ILE E 89 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N GLY E 91 " --> pdb=" O LEU E 102 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'E' and resid 42 through 43 removed outlier: 4.822A pdb=" N LEU E 155 " --> pdb=" O ILE E 180 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N VAL E 154 " --> pdb=" O GLY E 91 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLY E 91 " --> pdb=" O VAL E 154 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ARG E 156 " --> pdb=" O ILE E 89 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N ILE E 89 " --> pdb=" O ARG E 156 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N ILE E 158 " --> pdb=" O VAL E 87 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'E' and resid 353 through 356 removed outlier: 6.424A pdb=" N VAL E 57 " --> pdb=" O LYS E 354 " (cutoff:3.500A) removed outlier: 4.874A pdb=" N ILE E 356 " --> pdb=" O HIS E 55 " (cutoff:3.500A) removed outlier: 7.073A pdb=" N HIS E 55 " --> pdb=" O ILE E 356 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N VAL E 217 " --> pdb=" O PRO E 332 " (cutoff:3.500A) removed outlier: 5.537A pdb=" N ILE E 212 " --> pdb=" O ASN E 276 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N LYS E 278 " --> pdb=" O LYS E 322 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N LEU E 320 " --> pdb=" O TYR E 280 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N ILE E 282 " --> pdb=" O PHE E 318 " (cutoff:3.500A) removed outlier: 5.966A pdb=" N PHE E 318 " --> pdb=" O ILE E 282 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N ILE E 72 " --> pdb=" O VAL E 57 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N VAL E 57 " --> pdb=" O ILE E 72 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N GLU E 74 " --> pdb=" O HIS E 55 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N HIS E 55 " --> pdb=" O GLU E 74 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N CYS E 76 " --> pdb=" O MET E 53 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N MET E 53 " --> pdb=" O CYS E 76 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ILE E 78 " --> pdb=" O ALA E 51 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'E' and resid 223 through 224 Processing sheet with id= H, first strand: chain 'F' and resid 7 through 8 Processing sheet with id= I, first strand: chain 'F' and resid 10 through 11 removed outlier: 6.547A pdb=" N LEU F 152 " --> pdb=" O TRP F 252 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'F' and resid 188 through 189 Processing sheet with id= K, first strand: chain 'G' and resid 46 through 48 Processing sheet with id= L, first strand: chain 'H' and resid 5 through 10 Processing sheet with id= M, first strand: chain 'H' and resid 17 through 18 removed outlier: 3.848A pdb=" N VAL H 25 " --> pdb=" O ARG H 36 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'H' and resid 132 through 135 removed outlier: 6.244A pdb=" N ARG H 92 " --> pdb=" O VAL H 180 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N VAL H 180 " --> pdb=" O ARG H 92 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N VAL H 94 " --> pdb=" O ILE H 178 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N ILE H 178 " --> pdb=" O VAL H 94 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'H' and resid 101 through 105 removed outlier: 4.126A pdb=" N ARG H 110 " --> pdb=" O VAL H 105 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'I' and resid 20 through 22 Processing sheet with id= Q, first strand: chain 'I' and resid 28 through 29 Processing sheet with id= R, first strand: chain 'I' and resid 97 through 99 removed outlier: 6.566A pdb=" N ALA I 84 " --> pdb=" O THR I 75 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N LYS I 58 " --> pdb=" O ILE I 74 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N VAL I 59 " --> pdb=" O THR I 107 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'J' and resid 89 through 90 Processing sheet with id= T, first strand: chain 'J' and resid 150 through 151 removed outlier: 6.688A pdb=" N VAL J 168 " --> pdb=" O CYS J 195 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N VAL J 197 " --> pdb=" O VAL J 168 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N ILE J 170 " --> pdb=" O VAL J 197 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'K' and resid 101 through 103 removed outlier: 6.743A pdb=" N TYR K 6 " --> pdb=" O VAL K 33 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N VAL K 35 " --> pdb=" O TYR K 6 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N ILE K 8 " --> pdb=" O VAL K 35 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'K' and resid 41 through 42 Processing sheet with id= W, first strand: chain 'L' and resid 21 through 22 Processing sheet with id= X, first strand: chain 'L' and resid 56 through 58 Processing sheet with id= Y, first strand: chain 'L' and resid 171 through 175 removed outlier: 8.497A pdb=" N VAL O 123 " --> pdb=" O ILE O 96 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N LYS O 125 " --> pdb=" O PRO O 98 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N ILE O 100 " --> pdb=" O LYS O 125 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'M' and resid 24 through 26 removed outlier: 6.443A pdb=" N LEU M 61 " --> pdb=" O ILE M 39 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N VAL M 41 " --> pdb=" O MET M 59 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N MET M 59 " --> pdb=" O VAL M 41 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ASN M 77 " --> pdb=" O VAL M 105 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ALA M 101 " --> pdb=" O CYS M 81 " (cutoff:3.500A) removed outlier: 8.403A pdb=" N GLY M 102 " --> pdb=" O LEU M 24 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ASN M 26 " --> pdb=" O GLY M 102 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE M 104 " --> pdb=" O ASN M 26 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'M' and resid 87 through 88 removed outlier: 6.241A pdb=" N TYR M 94 " --> pdb=" O LYS 0 27 " (cutoff:3.500A) removed outlier: 7.587A pdb=" N ILE 0 29 " --> pdb=" O TYR M 94 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N TYR M 96 " --> pdb=" O ILE 0 29 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'N' and resid 24 through 25 Processing sheet with id= AC, first strand: chain 'N' and resid 44 through 48 removed outlier: 6.572A pdb=" N ILE N 55 " --> pdb=" O VAL N 46 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N ILE N 48 " --> pdb=" O ARG N 53 " (cutoff:3.500A) removed outlier: 7.540A pdb=" N ARG N 53 " --> pdb=" O ILE N 48 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'O' and resid 72 through 74 removed outlier: 6.019A pdb=" N ILE O 73 " --> pdb=" O LEU O 111 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'P' and resid 36 through 39 removed outlier: 4.329A pdb=" N ILE P 61 " --> pdb=" O VAL P 39 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N GLU P 132 " --> pdb=" O TRP P 121 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N TRP P 121 " --> pdb=" O GLU P 132 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N ILE P 134 " --> pdb=" O SER P 119 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N SER P 119 " --> pdb=" O ILE P 134 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N VAL P 136 " --> pdb=" O LEU P 117 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU P 117 " --> pdb=" O VAL P 136 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'Q' and resid 35 through 36 removed outlier: 6.599A pdb=" N LEU Q 52 " --> pdb=" O LEU Q 135 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N SER Q 137 " --> pdb=" O VAL Q 50 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N VAL Q 50 " --> pdb=" O SER Q 137 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ARG Q 139 " --> pdb=" O GLY Q 48 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N GLY Q 48 " --> pdb=" O ARG Q 139 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'Q' and resid 98 through 99 Processing sheet with id= AH, first strand: chain 'Q' and resid 190 through 192 Processing sheet with id= AI, first strand: chain 'R' and resid 74 through 79 removed outlier: 3.665A pdb=" N ALA R 76 " --> pdb=" O ILE R 64 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'S' and resid 62 through 63 removed outlier: 6.439A pdb=" N ALA S 79 " --> pdb=" O CYS S 100 " (cutoff:3.500A) removed outlier: 8.428A pdb=" N LEU S 102 " --> pdb=" O ALA S 79 " (cutoff:3.500A) removed outlier: 9.245A pdb=" N VAL S 81 " --> pdb=" O LEU S 102 " (cutoff:3.500A) removed outlier: 8.034A pdb=" N PHE S 104 " --> pdb=" O VAL S 81 " (cutoff:3.500A) removed outlier: 11.097A pdb=" N GLY S 83 " --> pdb=" O PHE S 104 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N VAL S 99 " --> pdb=" O LEU S 120 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'S' and resid 62 through 63 removed outlier: 4.407A pdb=" N VAL S 82 " --> pdb=" O LEU S 138 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'T' and resid 21 through 23 Processing sheet with id= AM, first strand: chain 'U' and resid 33 through 40 removed outlier: 6.456A pdb=" N ARG U 21 " --> pdb=" O LEU U 67 " (cutoff:3.500A) removed outlier: 5.360A pdb=" N LEU U 67 " --> pdb=" O ARG U 21 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'U' and resid 96 through 105 removed outlier: 6.932A pdb=" N ASN U 83 " --> pdb=" O GLU U 137 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLU U 137 " --> pdb=" O ASN U 83 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N GLY U 85 " --> pdb=" O ILE U 135 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ILE U 135 " --> pdb=" O GLY U 85 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU U 87 " --> pdb=" O ILE U 133 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'V' and resid 84 through 93 removed outlier: 6.549A pdb=" N GLY V 72 " --> pdb=" O ILE V 68 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ILE V 68 " --> pdb=" O GLY V 72 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N GLY V 74 " --> pdb=" O PHE V 66 " (cutoff:3.500A) removed outlier: 4.973A pdb=" N ASN V 78 " --> pdb=" O THR V 62 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N THR V 62 " --> pdb=" O ASN V 78 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'V' and resid 140 through 142 Processing sheet with id= AQ, first strand: chain 'W' and resid 14 through 22 removed outlier: 4.194A pdb=" N ASP W 21 " --> pdb=" O CYS W 144 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N CYS W 144 " --> pdb=" O ASP W 21 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N HIS W 145 " --> pdb=" O VAL W 119 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N VAL W 119 " --> pdb=" O HIS W 145 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N GLN W 147 " --> pdb=" O VAL W 117 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL W 117 " --> pdb=" O GLN W 147 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE W 149 " --> pdb=" O ILE W 115 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'W' and resid 58 through 59 Processing sheet with id= AS, first strand: chain 'W' and resid 128 through 131 Processing sheet with id= AT, first strand: chain 'X' and resid 81 through 85 removed outlier: 7.927A pdb=" N TYR X 130 " --> pdb=" O LYS X 41 " (cutoff:3.500A) removed outlier: 5.774A pdb=" N VAL X 43 " --> pdb=" O TYR X 130 " (cutoff:3.500A) removed outlier: 7.569A pdb=" N PHE X 132 " --> pdb=" O VAL X 43 " (cutoff:3.500A) removed outlier: 6.976A pdb=" N ASP X 45 " --> pdb=" O PHE X 132 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ALA X 129 " --> pdb=" O LYS X 125 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'Y' and resid 111 through 114 Processing sheet with id= AV, first strand: chain 'Z' and resid 46 through 48 removed outlier: 8.546A pdb=" N SER Z 31 " --> pdb=" O VAL Z 103 " (cutoff:3.500A) removed outlier: 8.119A pdb=" N LEU Z 105 " --> pdb=" O SER Z 31 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N LYS Z 33 " --> pdb=" O LEU Z 105 " (cutoff:3.500A) removed outlier: 8.673A pdb=" N LYS Z 107 " --> pdb=" O LYS Z 33 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N LEU Z 105 " --> pdb=" O LEU Z 56 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N LEU Z 56 " --> pdb=" O LEU Z 105 " (cutoff:3.500A) removed outlier: 11.115A pdb=" N GLU Z 66 " --> pdb=" O VAL Z 84 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N VAL Z 84 " --> pdb=" O GLU Z 66 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N LYS Z 68 " --> pdb=" O GLU Z 82 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N TYR Z 80 " --> pdb=" O VAL Z 70 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N ILE Z 72 " --> pdb=" O LYS Z 78 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N LYS Z 78 " --> pdb=" O ILE Z 72 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N VAL Z 81 " --> pdb=" O ILE Z 96 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ILE Z 96 " --> pdb=" O VAL Z 81 " (cutoff:3.500A) removed outlier: 8.293A pdb=" N ARG Z 83 " --> pdb=" O THR Z 94 " (cutoff:3.500A) removed outlier: 9.254A pdb=" N THR Z 94 " --> pdb=" O ARG Z 83 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain '0' and resid 11 through 12 Processing sheet with id= AX, first strand: chain '1' and resid 69 through 73 removed outlier: 6.775A pdb=" N LYS 1 69 " --> pdb=" O GLU 1 47 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N LYS 1 22 " --> pdb=" O ILE 1 46 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N LYS 1 9 " --> pdb=" O ILE 1 25 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N VAL 1 10 " --> pdb=" O THR 1 83 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain '2' and resid 20 through 22 Processing sheet with id= AZ, first strand: chain '2' and resid 57 through 58 Processing sheet with id= BA, first strand: chain '5' and resid 143 through 146 removed outlier: 5.150A pdb=" N ASN 5 122 " --> pdb=" O ARG 5 97 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain '5' and resid 162 through 164 Processing sheet with id= BC, first strand: chain '6' and resid 24 through 28 removed outlier: 6.212A pdb=" N LYS 6 25 " --> pdb=" O THR 6 96 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain '7' and resid 17 through 23 removed outlier: 3.526A pdb=" N TYR 7 98 " --> pdb=" O LYS 7 86 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain '8' and resid 4 through 5 removed outlier: 3.613A pdb=" N LYS 8 11 " --> pdb=" O LYS 8 4 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain '8' and resid 72 through 76 Processing sheet with id= BG, first strand: chain '9' and resid 97 through 102 removed outlier: 4.998A pdb=" N VAL 9 85 " --> pdb=" O ARG 9 130 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N ARG 9 130 " --> pdb=" O VAL 9 85 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N LEU 9 62 " --> pdb=" O LEU 9 47 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG 9 106 " --> pdb=" O ARG 9 115 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'a' and resid 19 through 24 removed outlier: 4.716A pdb=" N LYS a 19 " --> pdb=" O VAL a 35 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'c' and resid 19 through 20 Processing sheet with id= BJ, first strand: chain 'd' and resid 3 through 4 removed outlier: 6.712A pdb=" N LYS d 3 " --> pdb=" O THR d 51 " (cutoff:3.500A) removed outlier: 8.129A pdb=" N VAL d 53 " --> pdb=" O LYS d 3 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ALA d 22 " --> pdb=" O ARG d 44 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N VAL d 23 " --> pdb=" O ILE d 74 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'f' and resid 26 through 27 Processing sheet with id= BL, first strand: chain 'h' and resid 48 through 49 Processing sheet with id= BM, first strand: chain 'i' and resid 3 through 4 Processing sheet with id= BN, first strand: chain 'i' and resid 7 through 11 Processing sheet with id= BO, first strand: chain 'i' and resid 65 through 66 removed outlier: 4.630A pdb=" N LYS i 65 " --> pdb=" O CYS i 87 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N CYS i 87 " --> pdb=" O LYS i 65 " (cutoff:3.500A) No H-bonds generated for sheet with id= BO 2080 hydrogen bonds defined for protein. 5862 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 2500 hydrogen bonds 4186 hydrogen bond angles 0 basepair planarities 1044 basepair parallelities 1897 stacking parallelities Total time for adding SS restraints: 200.39 Time building geometry restraints manager: 53.64 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 13024 1.32 - 1.44: 55472 1.44 - 1.57: 58224 1.57 - 1.70: 6896 1.70 - 1.82: 319 Bond restraints: 133935 Sorted by residual: bond pdb=" CA GLN F 38 " pdb=" C GLN F 38 " ideal model delta sigma weight residual 1.524 1.468 0.057 1.24e-02 6.50e+03 2.09e+01 bond pdb=" O3' U A2463 " pdb=" P G A2464 " ideal model delta sigma weight residual 1.607 1.541 0.066 1.50e-02 4.44e+03 1.91e+01 bond pdb=" CA ILE Y 187 " pdb=" CB ILE Y 187 " ideal model delta sigma weight residual 1.540 1.594 -0.055 1.29e-02 6.01e+03 1.81e+01 bond pdb=" CA TYR K 167 " pdb=" C TYR K 167 " ideal model delta sigma weight residual 1.523 1.471 0.052 1.30e-02 5.92e+03 1.61e+01 bond pdb=" C VAL 3 59 " pdb=" O VAL 3 59 " ideal model delta sigma weight residual 1.237 1.281 -0.044 1.13e-02 7.83e+03 1.50e+01 ... (remaining 133930 not shown) Histogram of bond angle deviations from ideal: 97.26 - 104.72: 15285 104.72 - 112.19: 69867 112.19 - 119.65: 52751 119.65 - 127.12: 50375 127.12 - 134.58: 8744 Bond angle restraints: 197022 Sorted by residual: angle pdb=" C4' A A 683 " pdb=" C3' A A 683 " pdb=" O3' A A 683 " ideal model delta sigma weight residual 109.40 125.61 -16.21 1.50e+00 4.44e-01 1.17e+02 angle pdb=" O3' U A1805 " pdb=" C3' U A1805 " pdb=" C2' U A1805 " ideal model delta sigma weight residual 113.70 128.62 -14.92 1.50e+00 4.44e-01 9.90e+01 angle pdb=" O3' A A 289 " pdb=" C3' A A 289 " pdb=" C2' A A 289 " ideal model delta sigma weight residual 113.70 127.98 -14.28 1.50e+00 4.44e-01 9.07e+01 angle pdb=" C4' C A1574 " pdb=" C3' C A1574 " pdb=" O3' C A1574 " ideal model delta sigma weight residual 109.40 123.52 -14.12 1.50e+00 4.44e-01 8.86e+01 angle pdb=" C4' A A 773 " pdb=" C3' A A 773 " pdb=" O3' A A 773 " ideal model delta sigma weight residual 109.40 123.49 -14.09 1.50e+00 4.44e-01 8.83e+01 ... (remaining 197017 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.99: 74484 35.99 - 71.98: 9202 71.98 - 107.97: 880 107.97 - 143.96: 51 143.96 - 179.95: 110 Dihedral angle restraints: 84727 sinusoidal: 66597 harmonic: 18130 Sorted by residual: dihedral pdb=" CA TRP D 196 " pdb=" C TRP D 196 " pdb=" N PRO D 197 " pdb=" CA PRO D 197 " ideal model delta harmonic sigma weight residual -180.00 -106.57 -73.43 0 5.00e+00 4.00e-02 2.16e+02 dihedral pdb=" CA HIS E 253 " pdb=" C HIS E 253 " pdb=" N PRO E 254 " pdb=" CA PRO E 254 " ideal model delta harmonic sigma weight residual 180.00 112.26 67.74 0 5.00e+00 4.00e-02 1.84e+02 dihedral pdb=" CA TYR 9 136 " pdb=" C TYR 9 136 " pdb=" N PRO 9 137 " pdb=" CA PRO 9 137 " ideal model delta harmonic sigma weight residual -180.00 -120.55 -59.45 0 5.00e+00 4.00e-02 1.41e+02 ... (remaining 84724 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.154: 20980 0.154 - 0.308: 3649 0.308 - 0.463: 102 0.463 - 0.617: 35 0.617 - 0.771: 7 Chirality restraints: 24773 Sorted by residual: chirality pdb=" C3' A A3476 " pdb=" C4' A A3476 " pdb=" O3' A A3476 " pdb=" C2' A A3476 " both_signs ideal model delta sigma weight residual False -2.74 -1.97 -0.77 2.00e-01 2.50e+01 1.49e+01 chirality pdb=" C3' U A1750 " pdb=" C4' U A1750 " pdb=" O3' U A1750 " pdb=" C2' U A1750 " both_signs ideal model delta sigma weight residual False -2.74 -2.00 -0.74 2.00e-01 2.50e+01 1.37e+01 chirality pdb=" C3' U A 889 " pdb=" C4' U A 889 " pdb=" O3' U A 889 " pdb=" C2' U A 889 " both_signs ideal model delta sigma weight residual False -2.74 -2.06 -0.69 2.00e-01 2.50e+01 1.18e+01 ... (remaining 24770 not shown) Planarity restraints: 12011 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP D 196 " -0.100 5.00e-02 4.00e+02 1.53e-01 3.75e+01 pdb=" N PRO D 197 " 0.265 5.00e-02 4.00e+02 pdb=" CA PRO D 197 " -0.085 5.00e-02 4.00e+02 pdb=" CD PRO D 197 " -0.079 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR 9 136 " -0.097 5.00e-02 4.00e+02 1.46e-01 3.40e+01 pdb=" N PRO 9 137 " 0.252 5.00e-02 4.00e+02 pdb=" CA PRO 9 137 " -0.087 5.00e-02 4.00e+02 pdb=" CD PRO 9 137 " -0.067 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU E 17 " -0.091 5.00e-02 4.00e+02 1.39e-01 3.11e+01 pdb=" N PRO E 18 " 0.241 5.00e-02 4.00e+02 pdb=" CA PRO E 18 " -0.079 5.00e-02 4.00e+02 pdb=" CD PRO E 18 " -0.071 5.00e-02 4.00e+02 ... (remaining 12008 not shown) Histogram of nonbonded interaction distances: 1.50 - 2.18: 115 2.18 - 2.86: 38220 2.86 - 3.54: 184669 3.54 - 4.22: 390616 4.22 - 4.90: 534912 Nonbonded interactions: 1148532 Sorted by model distance: nonbonded pdb=" O2' A A3660 " pdb=" O5' A A3661 " model vdw 1.505 2.440 nonbonded pdb=" N7 G A3121 " pdb=" NH2 ARG L 201 " model vdw 1.510 2.600 nonbonded pdb=" OP1 A A3176 " pdb="MG MG A3917 " model vdw 1.748 2.170 nonbonded pdb=" OP2 U C 109 " pdb="MG MG C 202 " model vdw 1.788 2.170 nonbonded pdb=" O2 C A3123 " pdb=" NH2 ARG L 202 " model vdw 1.799 2.520 ... (remaining 1148527 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.640 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 14.820 Check model and map are aligned: 1.300 Set scattering table: 0.860 Process input model: 440.840 Find NCS groups from input model: 2.730 Set up NCS constraints: 0.300 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: 0.010 Load rotamer database and sin/cos tables:2.470 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 465.040 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6875 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 0.066 133935 Z= 0.434 Angle : 1.306 16.210 197022 Z= 0.892 Chirality : 0.102 0.771 24773 Planarity : 0.007 0.153 12011 Dihedral : 24.548 179.949 73015 Min Nonbonded Distance : 1.505 Molprobity Statistics. All-atom Clashscore : 4.40 Ramachandran Plot: Outliers : 2.42 % Allowed : 7.15 % Favored : 90.43 % Rotamer: Outliers : 11.66 % Allowed : 13.68 % Favored : 74.66 % Cbeta Deviations : 0.73 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.73 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.10), residues: 6124 helix: 1.05 (0.09), residues: 2241 sheet: -2.07 (0.15), residues: 863 loop : -2.26 (0.10), residues: 3020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP 5 242 HIS 0.010 0.002 HIS E 253 PHE 0.034 0.003 PHE U 39 TYR 0.046 0.003 TYR 9 136 ARG 0.011 0.001 ARG a 74 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2765 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 639 poor density : 2126 time to evaluate : 6.207 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: D 20 ASN cc_start: 0.6255 (t0) cc_final: 0.5232 (p0) REVERT: D 40 TYR cc_start: 0.3689 (OUTLIER) cc_final: 0.3421 (p90) REVERT: D 60 LYS cc_start: 0.7354 (mttt) cc_final: 0.7118 (mtmt) REVERT: D 98 VAL cc_start: 0.5853 (t) cc_final: 0.5415 (t) REVERT: D 247 ARG cc_start: 0.5644 (mmt-90) cc_final: 0.4296 (ttt90) REVERT: E 28 LYS cc_start: 0.7692 (tttp) cc_final: 0.7319 (ttpt) REVERT: E 29 ILE cc_start: 0.6791 (mt) cc_final: 0.6485 (mt) REVERT: E 46 PHE cc_start: 0.6126 (t80) cc_final: 0.5865 (t80) REVERT: E 47 MET cc_start: 0.7292 (mmm) cc_final: 0.6569 (tpt) REVERT: E 59 GLU cc_start: 0.7314 (OUTLIER) cc_final: 0.6998 (mm-30) REVERT: E 112 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5868 (t0) REVERT: E 126 GLU cc_start: 0.6449 (mm-30) cc_final: 0.5965 (mt-10) REVERT: E 146 LYS cc_start: 0.7475 (mmmt) cc_final: 0.7253 (ttpt) REVERT: E 147 ARG cc_start: 0.7462 (mtt180) cc_final: 0.7075 (ttm170) REVERT: E 148 ILE cc_start: 0.6644 (mt) cc_final: 0.6244 (mm) REVERT: E 162 GLN cc_start: 0.7279 (mt0) cc_final: 0.6867 (mt0) REVERT: E 175 ILE cc_start: 0.8394 (mt) cc_final: 0.8065 (mt) REVERT: E 177 GLU cc_start: 0.7186 (mt-10) cc_final: 0.6914 (mt-10) REVERT: E 194 GLU cc_start: 0.8164 (mt-10) cc_final: 0.7938 (tm-30) REVERT: E 266 GLN cc_start: 0.8243 (OUTLIER) cc_final: 0.7619 (tm-30) REVERT: E 287 ASP cc_start: 0.5860 (OUTLIER) cc_final: 0.5632 (m-30) REVERT: E 292 SER cc_start: 0.7578 (p) cc_final: 0.7200 (p) REVERT: E 301 LYS cc_start: 0.7793 (mttt) cc_final: 0.7309 (mtpp) REVERT: E 317 ASP cc_start: 0.6465 (p0) cc_final: 0.6200 (p0) REVERT: E 324 CYS cc_start: 0.7592 (m) cc_final: 0.7385 (p) REVERT: E 350 GLN cc_start: 0.6342 (mt0) cc_final: 0.6140 (tp40) REVERT: E 370 SER cc_start: 0.7243 (p) cc_final: 0.7001 (m) REVERT: F 7 VAL cc_start: 0.8003 (t) cc_final: 0.7572 (p) REVERT: F 32 ILE cc_start: 0.8465 (mt) cc_final: 0.8153 (mt) REVERT: F 33 ARG cc_start: 0.7703 (OUTLIER) cc_final: 0.7324 (mtp85) REVERT: F 48 ARG cc_start: 0.7424 (mtp-110) cc_final: 0.7066 (ttm110) REVERT: F 126 SER cc_start: 0.7396 (OUTLIER) cc_final: 0.7165 (p) REVERT: F 177 LYS cc_start: 0.7879 (ttmt) cc_final: 0.7664 (tptp) REVERT: F 185 LYS cc_start: 0.7440 (tptt) cc_final: 0.6995 (mttm) REVERT: F 269 GLU cc_start: 0.8056 (mm-30) cc_final: 0.7509 (tm-30) REVERT: F 271 LYS cc_start: 0.7317 (mptt) cc_final: 0.6190 (tppt) REVERT: F 272 VAL cc_start: 0.8489 (t) cc_final: 0.8150 (t) REVERT: F 277 TYR cc_start: 0.6461 (t80) cc_final: 0.5941 (t80) REVERT: F 286 ASN cc_start: 0.7620 (m-40) cc_final: 0.6912 (p0) REVERT: F 356 GLU cc_start: 0.7356 (mt-10) cc_final: 0.6937 (mp0) REVERT: F 358 ARG cc_start: 0.7437 (mtt180) cc_final: 0.6940 (mtm110) REVERT: F 369 GLN cc_start: 0.6550 (OUTLIER) cc_final: 0.6322 (mt0) REVERT: F 370 LYS cc_start: 0.7645 (mttt) cc_final: 0.7241 (ttpt) REVERT: F 371 ILE cc_start: 0.7046 (OUTLIER) cc_final: 0.6577 (mm) REVERT: F 373 HIS cc_start: 0.7098 (m-70) cc_final: 0.6822 (t70) REVERT: F 376 TYR cc_start: 0.6877 (OUTLIER) cc_final: 0.6527 (m-80) REVERT: G 25 GLU cc_start: 0.4360 (OUTLIER) cc_final: 0.3959 (tm-30) REVERT: G 43 GLN cc_start: 0.7509 (OUTLIER) cc_final: 0.6831 (mp10) REVERT: G 46 ILE cc_start: 0.8114 (tt) cc_final: 0.7902 (tp) REVERT: G 65 ILE cc_start: 0.7893 (mt) cc_final: 0.7633 (mp) REVERT: G 71 VAL cc_start: 0.6666 (m) cc_final: 0.6368 (p) REVERT: G 75 LYS cc_start: 0.6679 (OUTLIER) cc_final: 0.6300 (mmtt) REVERT: G 79 ILE cc_start: 0.8196 (mm) cc_final: 0.7727 (mm) REVERT: G 81 GLU cc_start: 0.7175 (tp30) cc_final: 0.5980 (tt0) REVERT: G 101 ASN cc_start: 0.8110 (m-40) cc_final: 0.7853 (m110) REVERT: G 125 MET cc_start: 0.7248 (mmm) cc_final: 0.6995 (mmm) REVERT: G 147 LYS cc_start: 0.7393 (mmtt) cc_final: 0.6831 (tttm) REVERT: H 12 ILE cc_start: 0.8034 (pt) cc_final: 0.7743 (mt) REVERT: H 108 ASN cc_start: 0.7592 (m-40) cc_final: 0.7190 (t0) REVERT: H 109 THR cc_start: 0.7612 (OUTLIER) cc_final: 0.7291 (p) REVERT: H 110 ARG cc_start: 0.7043 (mtp85) cc_final: 0.6612 (mtm110) REVERT: H 112 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7425 (mt-10) REVERT: H 142 GLU cc_start: 0.7358 (pt0) cc_final: 0.7042 (pt0) REVERT: H 160 ILE cc_start: 0.7071 (mt) cc_final: 0.6505 (mt) REVERT: H 179 TYR cc_start: 0.6577 (m-80) cc_final: 0.6091 (m-80) REVERT: H 180 VAL cc_start: 0.8617 (t) cc_final: 0.8067 (p) REVERT: H 184 THR cc_start: 0.7542 (OUTLIER) cc_final: 0.7301 (p) REVERT: I 10 HIS cc_start: 0.8104 (p-80) cc_final: 0.7849 (p-80) REVERT: I 11 TYR cc_start: 0.8508 (p90) cc_final: 0.8306 (p90) REVERT: I 37 LYS cc_start: 0.7022 (OUTLIER) cc_final: 0.6695 (pptt) REVERT: I 47 GLN cc_start: 0.8054 (tt0) cc_final: 0.7685 (tm-30) REVERT: I 49 LYS cc_start: 0.7142 (tttt) cc_final: 0.6759 (mtpp) REVERT: I 52 LYS cc_start: 0.8276 (mtmt) cc_final: 0.8023 (mptt) REVERT: I 66 LYS cc_start: 0.7754 (tttt) cc_final: 0.7440 (ttpp) REVERT: I 76 LYS cc_start: 0.7105 (tttp) cc_final: 0.6200 (tppt) REVERT: I 78 LEU cc_start: 0.6438 (OUTLIER) cc_final: 0.5911 (mt) REVERT: I 79 ASN cc_start: 0.8042 (m-40) cc_final: 0.7783 (t0) REVERT: I 89 TYR cc_start: 0.6876 (t80) cc_final: 0.6629 (t80) REVERT: I 125 LEU cc_start: 0.7104 (mt) cc_final: 0.6881 (mt) REVERT: I 126 ASN cc_start: 0.6464 (m-40) cc_final: 0.6203 (t0) REVERT: I 137 ILE cc_start: 0.7103 (mt) cc_final: 0.6801 (tp) REVERT: I 142 ILE cc_start: 0.6479 (mt) cc_final: 0.6252 (mt) REVERT: I 149 LEU cc_start: 0.7632 (mt) cc_final: 0.7414 (mt) REVERT: I 185 ASP cc_start: 0.5381 (OUTLIER) cc_final: 0.4576 (m-30) REVERT: I 191 LYS cc_start: 0.7715 (tttt) cc_final: 0.7336 (tptt) REVERT: I 218 LYS cc_start: 0.6887 (mttt) cc_final: 0.6395 (mtpt) REVERT: J 70 LYS cc_start: 0.7845 (tttt) cc_final: 0.7404 (ttpt) REVERT: J 75 ILE cc_start: 0.7328 (OUTLIER) cc_final: 0.7067 (pp) REVERT: J 81 LYS cc_start: 0.6609 (tmtp) cc_final: 0.6404 (ttmt) REVERT: J 86 GLN cc_start: 0.7146 (mt0) cc_final: 0.6917 (mt0) REVERT: J 90 VAL cc_start: 0.8863 (t) cc_final: 0.8662 (t) REVERT: J 121 LYS cc_start: 0.6400 (mtpt) cc_final: 0.6090 (mmmt) REVERT: J 178 GLU cc_start: 0.7272 (mt-10) cc_final: 0.6896 (mp0) REVERT: J 191 GLU cc_start: 0.7745 (mm-30) cc_final: 0.7154 (mt-10) REVERT: J 213 THR cc_start: 0.7444 (m) cc_final: 0.6795 (m) REVERT: J 218 GLU cc_start: 0.6903 (pt0) cc_final: 0.6056 (pm20) REVERT: J 245 LEU cc_start: 0.7310 (mm) cc_final: 0.7101 (mp) REVERT: J 247 ARG cc_start: 0.7261 (mmp-170) cc_final: 0.6989 (ttm110) REVERT: J 254 MET cc_start: 0.5625 (mtt) cc_final: 0.5388 (ptp) REVERT: J 259 MET cc_start: 0.6898 (OUTLIER) cc_final: 0.6477 (ttp) REVERT: J 278 GLU cc_start: 0.7095 (tt0) cc_final: 0.6832 (tt0) REVERT: K 38 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7537 (pm20) REVERT: K 105 VAL cc_start: 0.6858 (OUTLIER) cc_final: 0.6406 (m) REVERT: K 107 MET cc_start: 0.8590 (mtp) cc_final: 0.8351 (mtp) REVERT: K 131 HIS cc_start: 0.8048 (p90) cc_final: 0.7334 (p-80) REVERT: K 134 TYR cc_start: 0.8183 (p90) cc_final: 0.7750 (p90) REVERT: K 135 CYS cc_start: 0.7114 (OUTLIER) cc_final: 0.6595 (p) REVERT: K 189 ASN cc_start: 0.6682 (m110) cc_final: 0.6351 (t0) REVERT: L 30 LYS cc_start: 0.7348 (ttpt) cc_final: 0.7011 (ttmt) REVERT: L 35 ARG cc_start: 0.6317 (mtp85) cc_final: 0.5742 (mtp85) REVERT: L 43 LYS cc_start: 0.8329 (OUTLIER) cc_final: 0.8048 (mptt) REVERT: L 97 ASP cc_start: 0.8741 (t0) cc_final: 0.8434 (t70) REVERT: L 102 ASN cc_start: 0.7379 (m110) cc_final: 0.7022 (m110) REVERT: L 162 LYS cc_start: 0.6133 (mttt) cc_final: 0.5911 (mmmt) REVERT: L 166 ASN cc_start: 0.6124 (m-40) cc_final: 0.5769 (m-40) REVERT: L 201 ARG cc_start: 0.6647 (OUTLIER) cc_final: 0.5606 (ttt180) REVERT: L 203 GLN cc_start: 0.7764 (OUTLIER) cc_final: 0.7552 (tp40) REVERT: L 206 LYS cc_start: 0.7307 (mttt) cc_final: 0.6901 (mtpp) REVERT: L 209 LYS cc_start: 0.6487 (tttm) cc_final: 0.6218 (tmtt) REVERT: M 55 SER cc_start: 0.7813 (OUTLIER) cc_final: 0.7555 (m) REVERT: M 100 ASN cc_start: 0.7066 (m-40) cc_final: 0.6853 (m110) REVERT: M 104 ILE cc_start: 0.7246 (pt) cc_final: 0.7002 (mt) REVERT: M 123 GLU cc_start: 0.7362 (OUTLIER) cc_final: 0.6951 (mm-30) REVERT: N 16 LYS cc_start: 0.6817 (mttt) cc_final: 0.6549 (tptt) REVERT: N 23 ARG cc_start: 0.7735 (mtt180) cc_final: 0.7120 (mtm-85) REVERT: N 31 CYS cc_start: 0.6890 (OUTLIER) cc_final: 0.6319 (t) REVERT: N 43 CYS cc_start: 0.8669 (p) cc_final: 0.8117 (p) REVERT: N 54 VAL cc_start: 0.8112 (OUTLIER) cc_final: 0.7877 (m) REVERT: N 82 LYS cc_start: 0.7608 (mttt) cc_final: 0.7065 (tptp) REVERT: N 101 VAL cc_start: 0.7360 (OUTLIER) cc_final: 0.6962 (p) REVERT: N 118 LYS cc_start: 0.7228 (OUTLIER) cc_final: 0.6770 (tttt) REVERT: N 124 THR cc_start: 0.8777 (m) cc_final: 0.7824 (t) REVERT: N 127 GLU cc_start: 0.7334 (tt0) cc_final: 0.7096 (mt-10) REVERT: N 141 LYS cc_start: 0.8167 (mmtm) cc_final: 0.7911 (mmtm) REVERT: N 145 ILE cc_start: 0.8005 (mm) cc_final: 0.7709 (mt) REVERT: O 21 ARG cc_start: 0.7983 (ttm-80) cc_final: 0.7435 (mtp85) REVERT: O 29 PRO cc_start: 0.8569 (Cg_endo) cc_final: 0.8276 (Cg_exo) REVERT: O 103 THR cc_start: 0.8242 (m) cc_final: 0.7848 (p) REVERT: O 104 ARG cc_start: 0.6340 (OUTLIER) cc_final: 0.5821 (mmm160) REVERT: O 117 LYS cc_start: 0.7288 (tttm) cc_final: 0.6793 (tptt) REVERT: O 134 GLU cc_start: 0.6972 (OUTLIER) cc_final: 0.6524 (tm-30) REVERT: P 9 GLU cc_start: 0.8345 (mm-30) cc_final: 0.8069 (mm-30) REVERT: P 19 MET cc_start: 0.6950 (tpt) cc_final: 0.6719 (tpt) REVERT: P 29 GLU cc_start: 0.7660 (tt0) cc_final: 0.7386 (tp30) REVERT: P 115 ARG cc_start: 0.7075 (mmt90) cc_final: 0.6681 (mmt-90) REVERT: P 132 GLU cc_start: 0.8013 (OUTLIER) cc_final: 0.6838 (mt-10) REVERT: P 161 GLU cc_start: 0.6805 (pm20) cc_final: 0.6547 (pm20) REVERT: P 165 LEU cc_start: 0.8401 (mp) cc_final: 0.8135 (mp) REVERT: P 178 LYS cc_start: 0.7791 (mtpt) cc_final: 0.7515 (mmtt) REVERT: Q 32 ARG cc_start: 0.6948 (mmm160) cc_final: 0.6668 (mtt-85) REVERT: Q 33 ILE cc_start: 0.7411 (mm) cc_final: 0.7173 (mm) REVERT: Q 36 MET cc_start: 0.6784 (ptm) cc_final: 0.6521 (ptp) REVERT: Q 58 GLU cc_start: 0.7762 (pt0) cc_final: 0.7235 (pt0) REVERT: Q 75 TYR cc_start: 0.6734 (t80) cc_final: 0.6499 (t80) REVERT: Q 147 LYS cc_start: 0.7156 (mttt) cc_final: 0.6950 (mmtp) REVERT: Q 169 ASN cc_start: 0.7818 (t0) cc_final: 0.7376 (p0) REVERT: Q 177 SER cc_start: 0.8128 (m) cc_final: 0.7783 (t) REVERT: Q 189 ARG cc_start: 0.7031 (mtp85) cc_final: 0.6549 (ttt180) REVERT: R 43 LYS cc_start: 0.7032 (OUTLIER) cc_final: 0.6806 (mtpt) REVERT: R 70 GLU cc_start: 0.7330 (pm20) cc_final: 0.6993 (pm20) REVERT: R 114 ASN cc_start: 0.7800 (OUTLIER) cc_final: 0.7534 (m110) REVERT: R 115 LEU cc_start: 0.6851 (tp) cc_final: 0.6590 (tp) REVERT: R 142 LYS cc_start: 0.7389 (tttt) cc_final: 0.6865 (tmtt) REVERT: R 149 ASP cc_start: 0.7637 (t0) cc_final: 0.7237 (t0) REVERT: R 166 LYS cc_start: 0.7212 (OUTLIER) cc_final: 0.7002 (tptm) REVERT: R 217 LYS cc_start: 0.7580 (mtpt) cc_final: 0.7190 (ttmt) REVERT: R 224 ASP cc_start: 0.7223 (m-30) cc_final: 0.6964 (m-30) REVERT: R 236 GLU cc_start: 0.7406 (tt0) cc_final: 0.6781 (tm-30) REVERT: R 237 GLN cc_start: 0.7652 (tp40) cc_final: 0.6620 (tp-100) REVERT: R 245 LYS cc_start: 0.8105 (tttp) cc_final: 0.7709 (mmtt) REVERT: R 273 LEU cc_start: 0.6330 (OUTLIER) cc_final: 0.5652 (mt) REVERT: R 280 LYS cc_start: 0.7353 (mttt) cc_final: 0.7020 (mmtm) REVERT: R 293 GLN cc_start: 0.4727 (mt0) cc_final: 0.4405 (mt0) REVERT: S 13 LYS cc_start: 0.7628 (mmtt) cc_final: 0.6645 (tttt) REVERT: S 39 ARG cc_start: 0.8210 (mmm-85) cc_final: 0.7974 (mmm-85) REVERT: S 77 ASP cc_start: 0.7637 (p0) cc_final: 0.7238 (p0) REVERT: S 97 LEU cc_start: 0.6178 (OUTLIER) cc_final: 0.5919 (mt) REVERT: S 98 LYS cc_start: 0.7498 (ttmt) cc_final: 0.7129 (tttp) REVERT: S 114 ASP cc_start: 0.7984 (m-30) cc_final: 0.7764 (m-30) REVERT: S 127 LEU cc_start: 0.8329 (tm) cc_final: 0.8002 (mt) REVERT: S 134 LYS cc_start: 0.7524 (mtpt) cc_final: 0.7151 (ttpp) REVERT: S 181 LYS cc_start: 0.7967 (mttt) cc_final: 0.7420 (tttm) REVERT: T 6 GLN cc_start: 0.7453 (mp10) cc_final: 0.7114 (mp10) REVERT: T 51 LYS cc_start: 0.8105 (tttt) cc_final: 0.7838 (ttpt) REVERT: T 104 LEU cc_start: 0.5871 (OUTLIER) cc_final: 0.5007 (tp) REVERT: T 162 ARG cc_start: 0.3254 (OUTLIER) cc_final: 0.2714 (tpt170) REVERT: U 28 ASP cc_start: 0.6421 (t0) cc_final: 0.6025 (t0) REVERT: U 37 CYS cc_start: 0.6921 (p) cc_final: 0.6386 (m) REVERT: U 55 LYS cc_start: 0.7276 (tttt) cc_final: 0.6833 (ttpp) REVERT: U 56 LYS cc_start: 0.7265 (mmtt) cc_final: 0.6646 (mtpt) REVERT: U 72 GLN cc_start: 0.7205 (tm-30) cc_final: 0.6732 (tm-30) REVERT: U 101 LYS cc_start: 0.7986 (mtpm) cc_final: 0.7671 (mttm) REVERT: U 102 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8376 (mt-10) REVERT: U 145 ARG cc_start: 0.7014 (OUTLIER) cc_final: 0.6618 (mmt180) REVERT: U 154 ARG cc_start: 0.7377 (tmm-80) cc_final: 0.7163 (ttp80) REVERT: U 184 MET cc_start: 0.5516 (OUTLIER) cc_final: 0.4640 (mmt) REVERT: V 33 GLU cc_start: 0.7816 (mt-10) cc_final: 0.7559 (mt-10) REVERT: V 64 LYS cc_start: 0.8044 (mttt) cc_final: 0.7758 (mmmm) REVERT: V 75 VAL cc_start: 0.7612 (t) cc_final: 0.7359 (t) REVERT: V 84 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.8064 (ptt90) REVERT: V 86 GLU cc_start: 0.6700 (pt0) cc_final: 0.6058 (pt0) REVERT: V 134 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7062 (tm-30) REVERT: W 45 LYS cc_start: 0.7101 (OUTLIER) cc_final: 0.6693 (ttpp) REVERT: W 50 ASP cc_start: 0.6337 (OUTLIER) cc_final: 0.6014 (m-30) REVERT: W 110 SER cc_start: 0.7883 (t) cc_final: 0.7670 (m) REVERT: W 123 ARG cc_start: 0.6846 (OUTLIER) cc_final: 0.6487 (ttm110) REVERT: W 128 ARG cc_start: 0.7815 (mtm180) cc_final: 0.7588 (ttm170) REVERT: W 130 TYR cc_start: 0.5376 (m-80) cc_final: 0.5143 (m-80) REVERT: W 135 ARG cc_start: 0.7685 (ttm-80) cc_final: 0.7189 (mtp85) REVERT: X 41 LYS cc_start: 0.6991 (mttt) cc_final: 0.6159 (tppt) REVERT: X 88 TYR cc_start: 0.6421 (m-80) cc_final: 0.6159 (m-10) REVERT: X 113 MET cc_start: 0.5824 (OUTLIER) cc_final: 0.5522 (ttt) REVERT: Y 106 ASP cc_start: 0.6323 (OUTLIER) cc_final: 0.6055 (t70) REVERT: Y 121 MET cc_start: 0.5872 (tpp) cc_final: 0.5625 (tpt) REVERT: Z 7 LYS cc_start: 0.6786 (ttmt) cc_final: 0.6231 (tttm) REVERT: Z 28 LYS cc_start: 0.6987 (tttt) cc_final: 0.6674 (tptm) REVERT: Z 72 ILE cc_start: 0.8192 (OUTLIER) cc_final: 0.7868 (pp) REVERT: Z 76 ARG cc_start: 0.7568 (mtt-85) cc_final: 0.7254 (mtt-85) REVERT: Z 82 GLU cc_start: 0.6744 (OUTLIER) cc_final: 0.6493 (mt-10) REVERT: Z 87 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7415 (mp0) REVERT: Z 106 THR cc_start: 0.8505 (m) cc_final: 0.7988 (p) REVERT: Z 107 LYS cc_start: 0.7273 (mttp) cc_final: 0.7070 (mptt) REVERT: 0 16 SER cc_start: 0.6628 (t) cc_final: 0.6396 (p) REVERT: 0 67 LYS cc_start: 0.7027 (OUTLIER) cc_final: 0.6812 (ptpp) REVERT: 1 18 ARG cc_start: 0.5626 (mmt180) cc_final: 0.5127 (mpt-90) REVERT: 1 59 LYS cc_start: 0.5940 (ptmt) cc_final: 0.5736 (mttt) REVERT: 1 75 ILE cc_start: 0.7118 (tt) cc_final: 0.6899 (tt) REVERT: 1 87 VAL cc_start: 0.7914 (t) cc_final: 0.7121 (t) REVERT: 2 8 LEU cc_start: 0.7158 (tp) cc_final: 0.6778 (tp) REVERT: 2 20 ILE cc_start: 0.7573 (mt) cc_final: 0.7238 (mt) REVERT: 2 24 LYS cc_start: 0.7509 (tttp) cc_final: 0.7212 (ttpt) REVERT: 2 27 LYS cc_start: 0.7345 (mttt) cc_final: 0.7121 (mmtt) REVERT: 2 28 LYS cc_start: 0.7558 (tttt) cc_final: 0.7264 (mmmm) REVERT: 2 37 ASN cc_start: 0.6841 (OUTLIER) cc_final: 0.6481 (t0) REVERT: 2 40 TYR cc_start: 0.7817 (m-80) cc_final: 0.7242 (m-80) REVERT: 2 51 LYS cc_start: 0.6986 (mtpt) cc_final: 0.6386 (mtpp) REVERT: 2 63 LYS cc_start: 0.6679 (mttt) cc_final: 0.6185 (mmmm) REVERT: 2 67 SER cc_start: 0.7686 (m) cc_final: 0.7394 (p) REVERT: 2 79 GLN cc_start: 0.7506 (mt0) cc_final: 0.6920 (mp10) REVERT: 3 4 VAL cc_start: 0.6970 (t) cc_final: 0.6316 (t) REVERT: 3 42 LYS cc_start: 0.6558 (OUTLIER) cc_final: 0.6049 (mttp) REVERT: 3 52 ASN cc_start: 0.4632 (OUTLIER) cc_final: 0.4359 (m110) REVERT: 3 72 TYR cc_start: 0.7207 (m-80) cc_final: 0.6849 (m-80) REVERT: 4 22 LYS cc_start: 0.7042 (mttt) cc_final: 0.6395 (mmmm) REVERT: 4 30 MET cc_start: 0.8012 (ttp) cc_final: 0.7491 (ttp) REVERT: 4 31 SER cc_start: 0.8343 (p) cc_final: 0.7880 (t) REVERT: 4 32 ARG cc_start: 0.7614 (ptt90) cc_final: 0.7344 (mtm180) REVERT: 5 45 ILE cc_start: 0.6472 (mt) cc_final: 0.6241 (mt) REVERT: 5 47 LYS cc_start: 0.7198 (pttp) cc_final: 0.6643 (pttt) REVERT: 5 51 ASN cc_start: 0.7633 (m110) cc_final: 0.7103 (m-40) REVERT: 5 58 LEU cc_start: 0.7884 (OUTLIER) cc_final: 0.7497 (mt) REVERT: 5 62 GLU cc_start: 0.8059 (tt0) cc_final: 0.7745 (mt-10) REVERT: 5 65 GLU cc_start: 0.6989 (tt0) cc_final: 0.6521 (mp0) REVERT: 5 73 GLU cc_start: 0.8425 (tt0) cc_final: 0.7693 (mm-30) REVERT: 5 75 LYS cc_start: 0.8355 (mmmm) cc_final: 0.8004 (mttt) REVERT: 5 77 GLU cc_start: 0.7674 (mt-10) cc_final: 0.7214 (mt-10) REVERT: 5 80 LYS cc_start: 0.6902 (tttt) cc_final: 0.6421 (tptt) REVERT: 5 85 TYR cc_start: 0.8278 (t80) cc_final: 0.7976 (t80) REVERT: 5 87 GLU cc_start: 0.7382 (tt0) cc_final: 0.7168 (tt0) REVERT: 5 139 VAL cc_start: 0.7828 (OUTLIER) cc_final: 0.7595 (m) REVERT: 5 147 TYR cc_start: 0.8763 (m-80) cc_final: 0.8469 (m-80) REVERT: 5 149 THR cc_start: 0.7877 (OUTLIER) cc_final: 0.7319 (p) REVERT: 5 154 ARG cc_start: 0.7317 (ttm-80) cc_final: 0.6873 (ttm110) REVERT: 5 167 LYS cc_start: 0.7278 (mtpt) cc_final: 0.6827 (pttt) REVERT: 5 181 ASP cc_start: 0.8614 (OUTLIER) cc_final: 0.7939 (t0) REVERT: 5 189 TYR cc_start: 0.8102 (m-80) cc_final: 0.7770 (m-80) REVERT: 5 195 GLU cc_start: 0.7724 (tp30) cc_final: 0.6885 (tp30) REVERT: 5 225 LYS cc_start: 0.8342 (tppt) cc_final: 0.8078 (mmtm) REVERT: 6 21 MET cc_start: 0.5696 (OUTLIER) cc_final: 0.5386 (mmm) REVERT: 6 56 ARG cc_start: 0.6237 (ttm-80) cc_final: 0.6006 (ttt180) REVERT: 7 52 MET cc_start: 0.7297 (mmm) cc_final: 0.6972 (mmm) REVERT: 7 97 MET cc_start: 0.6418 (mpp) cc_final: 0.5986 (mmt) REVERT: 7 100 ILE cc_start: 0.7595 (mt) cc_final: 0.7164 (pt) REVERT: 7 105 MET cc_start: 0.7364 (mtt) cc_final: 0.6833 (ptm) REVERT: 8 8 LYS cc_start: 0.7807 (mttt) cc_final: 0.7405 (mmtm) REVERT: 8 16 LYS cc_start: 0.8610 (mttt) cc_final: 0.8168 (mmpt) REVERT: 8 29 LYS cc_start: 0.8512 (mttt) cc_final: 0.8078 (mtmt) REVERT: 8 89 HIS cc_start: 0.7573 (p90) cc_final: 0.7368 (p90) REVERT: 8 98 HIS cc_start: 0.6349 (p-80) cc_final: 0.6133 (p-80) REVERT: 8 113 LYS cc_start: 0.8067 (OUTLIER) cc_final: 0.7775 (mmmt) REVERT: 8 116 ASN cc_start: 0.8364 (t0) cc_final: 0.7852 (t0) REVERT: 9 56 GLN cc_start: 0.6569 (OUTLIER) cc_final: 0.6296 (tp40) REVERT: 9 103 LYS cc_start: 0.6318 (OUTLIER) cc_final: 0.6035 (tptt) REVERT: a 10 HIS cc_start: 0.7288 (t70) cc_final: 0.6925 (t70) REVERT: a 18 ASN cc_start: 0.7253 (t0) cc_final: 0.6849 (t0) REVERT: a 47 CYS cc_start: 0.6652 (t) cc_final: 0.6447 (m) REVERT: a 100 CYS cc_start: 0.6115 (OUTLIER) cc_final: 0.5909 (t) REVERT: a 102 ARG cc_start: 0.6581 (ttm170) cc_final: 0.6169 (mtt180) REVERT: b 11 THR cc_start: 0.7374 (p) cc_final: 0.7134 (t) REVERT: b 26 ARG cc_start: 0.7310 (ttp80) cc_final: 0.6839 (ptm-80) REVERT: b 41 LYS cc_start: 0.7983 (tptt) cc_final: 0.7281 (ttpt) REVERT: b 50 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7728 (tp30) REVERT: b 58 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7229 (mt-10) REVERT: b 62 ILE cc_start: 0.7600 (mt) cc_final: 0.7278 (mt) REVERT: b 88 LYS cc_start: 0.7611 (mttt) cc_final: 0.7334 (tptp) REVERT: b 99 LYS cc_start: 0.7460 (mttt) cc_final: 0.7252 (mmtt) REVERT: c 71 LYS cc_start: 0.7715 (pttt) cc_final: 0.7503 (ptmt) REVERT: c 79 ASN cc_start: 0.6486 (m110) cc_final: 0.6188 (m-40) REVERT: c 88 LYS cc_start: 0.7798 (mtpt) cc_final: 0.7485 (mmmt) REVERT: d 29 LYS cc_start: 0.8316 (mttt) cc_final: 0.7777 (tptt) REVERT: d 40 LYS cc_start: 0.5428 (OUTLIER) cc_final: 0.4977 (mmtp) REVERT: d 68 LEU cc_start: 0.6314 (mp) cc_final: 0.6043 (mt) REVERT: d 76 TYR cc_start: 0.4658 (OUTLIER) cc_final: 0.4347 (t80) REVERT: e 15 LYS cc_start: 0.5791 (OUTLIER) cc_final: 0.5376 (tptt) REVERT: e 21 ARG cc_start: 0.7021 (ptm160) cc_final: 0.6773 (ptm-80) REVERT: e 46 ARG cc_start: 0.7024 (ptp-170) cc_final: 0.6787 (ptp90) REVERT: f 29 PRO cc_start: 0.8464 (Cg_endo) cc_final: 0.8056 (Cg_exo) REVERT: f 36 ASN cc_start: 0.7754 (t0) cc_final: 0.7342 (t0) REVERT: f 38 LYS cc_start: 0.7954 (tttt) cc_final: 0.7673 (mtmm) REVERT: f 51 LEU cc_start: 0.6880 (OUTLIER) cc_final: 0.6620 (mt) REVERT: g 10 LYS cc_start: 0.6274 (mttt) cc_final: 0.6068 (tmtt) REVERT: g 12 ARG cc_start: 0.6908 (mtp180) cc_final: 0.6510 (mmt-90) REVERT: i 20 THR cc_start: 0.8015 (t) cc_final: 0.7808 (p) outliers start: 639 outliers final: 136 residues processed: 2511 average time/residue: 1.3102 time to fit residues: 5364.9911 Evaluate side-chains 1686 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 1480 time to evaluate : 6.097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 35 CYS Chi-restraints excluded: chain D residue 40 TYR Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 148 VAL Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 194 ASN Chi-restraints excluded: chain E residue 56 ILE Chi-restraints excluded: chain E residue 59 GLU Chi-restraints excluded: chain E residue 112 ASP Chi-restraints excluded: chain E residue 134 LEU Chi-restraints excluded: chain E residue 223 THR Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 243 LEU Chi-restraints excluded: chain E residue 260 GLN Chi-restraints excluded: chain E residue 266 GLN Chi-restraints excluded: chain E residue 287 ASP Chi-restraints excluded: chain E residue 334 THR Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain F residue 126 SER Chi-restraints excluded: chain F residue 180 VAL Chi-restraints excluded: chain F residue 230 CYS Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 321 ASN Chi-restraints excluded: chain F residue 369 GLN Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain F residue 376 TYR Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 43 GLN Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 46 ARG Chi-restraints excluded: chain H residue 73 CYS Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain H residue 164 VAL Chi-restraints excluded: chain H residue 165 LEU Chi-restraints excluded: chain H residue 184 THR Chi-restraints excluded: chain I residue 29 ILE Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 110 ASN Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain I residue 216 LEU Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 179 LEU Chi-restraints excluded: chain J residue 259 MET Chi-restraints excluded: chain K residue 18 LEU Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 38 GLU Chi-restraints excluded: chain K residue 57 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 105 VAL Chi-restraints excluded: chain K residue 135 CYS Chi-restraints excluded: chain K residue 201 TYR Chi-restraints excluded: chain L residue 20 HIS Chi-restraints excluded: chain L residue 43 LYS Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 50 ILE Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 201 ARG Chi-restraints excluded: chain L residue 203 GLN Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 55 SER Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 31 CYS Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 54 VAL Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 101 VAL Chi-restraints excluded: chain N residue 118 LYS Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 104 ARG Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 134 GLU Chi-restraints excluded: chain P residue 89 VAL Chi-restraints excluded: chain P residue 132 GLU Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain P residue 149 ILE Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 145 VAL Chi-restraints excluded: chain R residue 43 LYS Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 82 GLU Chi-restraints excluded: chain R residue 114 ASN Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain R residue 165 LEU Chi-restraints excluded: chain R residue 166 LYS Chi-restraints excluded: chain R residue 169 CYS Chi-restraints excluded: chain R residue 238 MET Chi-restraints excluded: chain R residue 273 LEU Chi-restraints excluded: chain S residue 32 LEU Chi-restraints excluded: chain S residue 80 VAL Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 97 LEU Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 104 LEU Chi-restraints excluded: chain T residue 141 ILE Chi-restraints excluded: chain T residue 162 ARG Chi-restraints excluded: chain U residue 9 LEU Chi-restraints excluded: chain U residue 67 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain U residue 184 MET Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 84 ARG Chi-restraints excluded: chain W residue 45 LYS Chi-restraints excluded: chain W residue 48 LEU Chi-restraints excluded: chain W residue 50 ASP Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 75 GLU Chi-restraints excluded: chain W residue 123 ARG Chi-restraints excluded: chain W residue 149 ILE Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 113 MET Chi-restraints excluded: chain Y residue 106 ASP Chi-restraints excluded: chain Y residue 134 CYS Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Y residue 183 VAL Chi-restraints excluded: chain Z residue 34 LEU Chi-restraints excluded: chain Z residue 62 ASN Chi-restraints excluded: chain Z residue 72 ILE Chi-restraints excluded: chain Z residue 82 GLU Chi-restraints excluded: chain 0 residue 67 LYS Chi-restraints excluded: chain 0 residue 68 LYS Chi-restraints excluded: chain 1 residue 5 LEU Chi-restraints excluded: chain 1 residue 10 VAL Chi-restraints excluded: chain 1 residue 26 VAL Chi-restraints excluded: chain 1 residue 61 LYS Chi-restraints excluded: chain 1 residue 114 LEU Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 123 LEU Chi-restraints excluded: chain 2 residue 37 ASN Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 52 ASN Chi-restraints excluded: chain 3 residue 104 LEU Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 134 GLU Chi-restraints excluded: chain 5 residue 139 VAL Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 176 ILE Chi-restraints excluded: chain 5 residue 181 ASP Chi-restraints excluded: chain 5 residue 224 ARG Chi-restraints excluded: chain 6 residue 21 MET Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 46 ILE Chi-restraints excluded: chain 6 residue 50 ASN Chi-restraints excluded: chain 6 residue 77 ASN Chi-restraints excluded: chain 6 residue 80 LEU Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 39 ARG Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 7 residue 112 LEU Chi-restraints excluded: chain 7 residue 114 ASN Chi-restraints excluded: chain 8 residue 26 MET Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 76 VAL Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 9 residue 56 GLN Chi-restraints excluded: chain 9 residue 57 ASP Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 103 LYS Chi-restraints excluded: chain 9 residue 136 TYR Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 100 CYS Chi-restraints excluded: chain b residue 38 SER Chi-restraints excluded: chain b residue 50 GLU Chi-restraints excluded: chain d residue 24 ILE Chi-restraints excluded: chain d residue 40 LYS Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 76 TYR Chi-restraints excluded: chain e residue 15 LYS Chi-restraints excluded: chain f residue 51 LEU Chi-restraints excluded: chain h residue 16 THR Chi-restraints excluded: chain i residue 37 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 803 optimal weight: 0.5980 chunk 721 optimal weight: 7.9990 chunk 400 optimal weight: 0.9990 chunk 246 optimal weight: 20.0000 chunk 486 optimal weight: 0.8980 chunk 385 optimal weight: 0.9990 chunk 746 optimal weight: 2.9990 chunk 288 optimal weight: 10.0000 chunk 453 optimal weight: 4.9990 chunk 555 optimal weight: 0.9990 chunk 864 optimal weight: 2.9990 overall best weight: 0.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 8 GLN ** D 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 217 GLN ** E 42 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 174 HIS E 260 GLN F 268 HIS F 276 ASN F 321 ASN G 43 GLN G 130 HIS H 21 ASN H 162 GLN I 12 ASN I 110 ASN ** I 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 183 GLN J 53 ASN J 96 GLN ** J 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 111 ASN ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN K 54 GLN K 64 ASN K 71 HIS K 95 GLN K 147 ASN K 192 GLN L 24 ASN L 58 HIS L 90 GLN L 153 ASN M 11 ASN N 86 ASN O 28 HIS O 74 ASN O 118 HIS O 120 GLN P 81 HIS P 141 ASN ** P 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 157 HIS Q 51 HIS Q 79 ASN Q 84 ASN Q 95 HIS Q 169 ASN Q 183 GLN R 63 GLN R 68 HIS R 180 ASN R 249 ASN S 23 ASN S 45 ASN S 68 GLN S 124 GLN T 57 HIS T 129 ASN T 170 ASN U 15 GLN U 58 ASN U 123 HIS U 162 HIS V 87 GLN Y 185 ASN 1 15 ASN 1 79 HIS ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 42 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 95 GLN 3 47 HIS 3 52 ASN 4 17 HIS ** 4 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 63 GLN 5 129 ASN 5 185 HIS 5 244 ASN 5 250 ASN 5 254 ASN 6 12 ASN 6 50 ASN ** 6 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 23 ASN 7 29 HIS 7 64 ASN ** 7 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 53 GLN 9 56 GLN 9 108 HIS 9 110 ASN ** a 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 52 GLN b 87 HIS ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 79 ASN f 14 ASN ** f 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 33 GLN i 19 HIS i 22 HIS i 26 GLN Total number of N/Q/H flips: 89 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7014 moved from start: 0.2585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 133935 Z= 0.189 Angle : 0.726 12.332 197022 Z= 0.376 Chirality : 0.041 0.457 24773 Planarity : 0.006 0.138 12011 Dihedral : 24.328 179.936 59818 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 12.23 Ramachandran Plot: Outliers : 0.73 % Allowed : 5.32 % Favored : 93.94 % Rotamer: Outliers : 7.57 % Allowed : 19.28 % Favored : 73.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.27 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.12 (0.11), residues: 6124 helix: 2.66 (0.11), residues: 2226 sheet: -1.39 (0.17), residues: 843 loop : -1.53 (0.10), residues: 3055 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP 5 242 HIS 0.006 0.001 HIS S 74 PHE 0.030 0.002 PHE 2 81 TYR 0.023 0.002 TYR F 332 ARG 0.013 0.001 ARG D 119 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2051 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 1636 time to evaluate : 6.073 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: D 40 TYR cc_start: 0.3407 (OUTLIER) cc_final: 0.2905 (p90) REVERT: D 60 LYS cc_start: 0.7369 (mttt) cc_final: 0.7133 (mtmt) REVERT: D 116 LEU cc_start: 0.5275 (OUTLIER) cc_final: 0.4897 (tt) REVERT: D 247 ARG cc_start: 0.6503 (mmt-90) cc_final: 0.4343 (ttt90) REVERT: E 25 LEU cc_start: 0.7324 (OUTLIER) cc_final: 0.7105 (tt) REVERT: E 28 LYS cc_start: 0.7639 (tttp) cc_final: 0.7180 (ttpt) REVERT: E 44 THR cc_start: 0.6633 (OUTLIER) cc_final: 0.6119 (p) REVERT: E 46 PHE cc_start: 0.7600 (t80) cc_final: 0.7324 (t80) REVERT: E 49 TYR cc_start: 0.8134 (m-80) cc_final: 0.7747 (m-80) REVERT: E 126 GLU cc_start: 0.6562 (mm-30) cc_final: 0.6204 (mt-10) REVERT: E 144 LEU cc_start: 0.8208 (mt) cc_final: 0.7800 (mt) REVERT: E 147 ARG cc_start: 0.7573 (mtt180) cc_final: 0.7254 (ttt180) REVERT: E 186 LYS cc_start: 0.7967 (mttt) cc_final: 0.7542 (mtpp) REVERT: E 189 LEU cc_start: 0.8407 (mt) cc_final: 0.8102 (mm) REVERT: E 193 LYS cc_start: 0.6433 (mttm) cc_final: 0.5959 (mtmt) REVERT: E 210 GLU cc_start: 0.6686 (tt0) cc_final: 0.6434 (mt-10) REVERT: E 292 SER cc_start: 0.7561 (p) cc_final: 0.7169 (p) REVERT: E 301 LYS cc_start: 0.7578 (mttt) cc_final: 0.7169 (mtpp) REVERT: E 316 GLU cc_start: 0.6845 (mt-10) cc_final: 0.6393 (mp0) REVERT: E 350 GLN cc_start: 0.6576 (mt0) cc_final: 0.6181 (tp40) REVERT: E 370 SER cc_start: 0.7368 (p) cc_final: 0.7167 (m) REVERT: F 7 VAL cc_start: 0.7852 (OUTLIER) cc_final: 0.7470 (p) REVERT: F 21 GLU cc_start: 0.5991 (tt0) cc_final: 0.5513 (tt0) REVERT: F 33 ARG cc_start: 0.7680 (OUTLIER) cc_final: 0.7323 (mtp180) REVERT: F 48 ARG cc_start: 0.7431 (OUTLIER) cc_final: 0.7042 (ttm110) REVERT: F 101 MET cc_start: 0.7946 (ptm) cc_final: 0.7547 (ptm) REVERT: F 117 LEU cc_start: 0.6423 (OUTLIER) cc_final: 0.6005 (tt) REVERT: F 177 LYS cc_start: 0.8146 (ttmt) cc_final: 0.7904 (tptp) REVERT: F 181 ASN cc_start: 0.7594 (t0) cc_final: 0.7135 (t0) REVERT: F 184 VAL cc_start: 0.8480 (t) cc_final: 0.8188 (m) REVERT: F 185 LYS cc_start: 0.7333 (tptt) cc_final: 0.6842 (mttp) REVERT: F 201 TYR cc_start: 0.8310 (m-80) cc_final: 0.8044 (m-80) REVERT: F 254 GLU cc_start: 0.7528 (pp20) cc_final: 0.7244 (tm-30) REVERT: F 257 PHE cc_start: 0.7942 (OUTLIER) cc_final: 0.6872 (t80) REVERT: F 271 LYS cc_start: 0.7141 (mptt) cc_final: 0.6258 (tppt) REVERT: F 272 VAL cc_start: 0.8546 (t) cc_final: 0.8123 (t) REVERT: F 277 TYR cc_start: 0.6798 (t80) cc_final: 0.6352 (t80) REVERT: F 286 ASN cc_start: 0.7280 (m-40) cc_final: 0.6588 (p0) REVERT: F 291 ARG cc_start: 0.6660 (ttm170) cc_final: 0.6276 (mtm110) REVERT: F 358 ARG cc_start: 0.7542 (mtt180) cc_final: 0.7227 (mtm110) REVERT: F 370 LYS cc_start: 0.7752 (mttt) cc_final: 0.7389 (ttpp) REVERT: F 371 ILE cc_start: 0.7304 (OUTLIER) cc_final: 0.7020 (mm) REVERT: G 25 GLU cc_start: 0.4552 (OUTLIER) cc_final: 0.4239 (tp30) REVERT: G 40 LEU cc_start: 0.7531 (tp) cc_final: 0.7196 (tt) REVERT: G 71 VAL cc_start: 0.6677 (m) cc_final: 0.6445 (p) REVERT: G 74 LYS cc_start: 0.7918 (mmmt) cc_final: 0.7279 (mtpt) REVERT: G 75 LYS cc_start: 0.6857 (OUTLIER) cc_final: 0.6613 (mptt) REVERT: G 81 GLU cc_start: 0.7192 (tp30) cc_final: 0.6148 (tt0) REVERT: G 147 LYS cc_start: 0.7208 (mmtt) cc_final: 0.6659 (tttm) REVERT: G 155 THR cc_start: 0.7849 (p) cc_final: 0.7607 (p) REVERT: H 12 ILE cc_start: 0.7770 (pt) cc_final: 0.7495 (mt) REVERT: H 38 PHE cc_start: 0.7678 (m-10) cc_final: 0.7415 (m-80) REVERT: H 71 THR cc_start: 0.8186 (m) cc_final: 0.7698 (p) REVERT: H 91 MET cc_start: 0.8522 (tpp) cc_final: 0.8211 (tpp) REVERT: H 109 THR cc_start: 0.6612 (OUTLIER) cc_final: 0.6273 (p) REVERT: H 110 ARG cc_start: 0.6648 (mtp85) cc_final: 0.6420 (ttt-90) REVERT: H 112 GLU cc_start: 0.7678 (mt-10) cc_final: 0.6749 (pm20) REVERT: H 173 LYS cc_start: 0.7267 (tptt) cc_final: 0.6828 (tptp) REVERT: I 10 HIS cc_start: 0.7893 (p-80) cc_final: 0.7599 (p-80) REVERT: I 52 LYS cc_start: 0.8436 (mtmt) cc_final: 0.7916 (mptt) REVERT: I 58 LYS cc_start: 0.7296 (mttt) cc_final: 0.7095 (mttp) REVERT: I 66 LYS cc_start: 0.7597 (tttt) cc_final: 0.7128 (ttpp) REVERT: I 76 LYS cc_start: 0.7153 (tttp) cc_final: 0.6455 (tppt) REVERT: I 89 TYR cc_start: 0.7002 (t80) cc_final: 0.6793 (t80) REVERT: I 130 ASP cc_start: 0.6903 (m-30) cc_final: 0.6566 (m-30) REVERT: I 142 ILE cc_start: 0.6793 (mt) cc_final: 0.6557 (mt) REVERT: I 146 GLN cc_start: 0.7627 (mt0) cc_final: 0.7211 (mt0) REVERT: I 180 GLU cc_start: 0.6763 (tp30) cc_final: 0.6328 (pp20) REVERT: I 183 GLN cc_start: 0.6514 (tt0) cc_final: 0.6174 (tt0) REVERT: I 185 ASP cc_start: 0.5272 (OUTLIER) cc_final: 0.4562 (m-30) REVERT: I 214 MET cc_start: 0.7863 (mtt) cc_final: 0.7464 (mtp) REVERT: I 218 LYS cc_start: 0.6817 (mttt) cc_final: 0.6276 (mtmt) REVERT: J 70 LYS cc_start: 0.7953 (tttt) cc_final: 0.7585 (ttpt) REVERT: J 81 LYS cc_start: 0.6451 (tmtp) cc_final: 0.6150 (ttmt) REVERT: J 86 GLN cc_start: 0.7625 (mt0) cc_final: 0.7301 (mt0) REVERT: J 87 ARG cc_start: 0.6964 (OUTLIER) cc_final: 0.6509 (mmt-90) REVERT: J 121 LYS cc_start: 0.6453 (mtpt) cc_final: 0.6155 (tptp) REVERT: J 158 LYS cc_start: 0.6718 (tttt) cc_final: 0.6487 (tppt) REVERT: J 191 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7161 (mt-10) REVERT: J 206 LEU cc_start: 0.7807 (mt) cc_final: 0.7501 (tp) REVERT: J 247 ARG cc_start: 0.7255 (mmp-170) cc_final: 0.7011 (ttm110) REVERT: J 262 LYS cc_start: 0.6889 (tptm) cc_final: 0.6455 (ttmt) REVERT: J 263 LYS cc_start: 0.7447 (ttpt) cc_final: 0.7036 (tppt) REVERT: K 57 LEU cc_start: 0.6563 (OUTLIER) cc_final: 0.6349 (pp) REVERT: K 60 ARG cc_start: 0.7665 (ptp90) cc_final: 0.7465 (ptp90) REVERT: K 64 ASN cc_start: 0.8210 (t0) cc_final: 0.7837 (t0) REVERT: K 77 LYS cc_start: 0.6896 (mmmt) cc_final: 0.6411 (mtpp) REVERT: K 105 VAL cc_start: 0.6774 (OUTLIER) cc_final: 0.6425 (m) REVERT: K 127 ARG cc_start: 0.7609 (mmt180) cc_final: 0.7132 (mmm-85) REVERT: K 134 TYR cc_start: 0.8296 (p90) cc_final: 0.7783 (p90) REVERT: K 189 ASN cc_start: 0.6875 (m110) cc_final: 0.6454 (t0) REVERT: L 97 ASP cc_start: 0.8720 (t0) cc_final: 0.8441 (t70) REVERT: L 102 ASN cc_start: 0.7380 (m110) cc_final: 0.7167 (m110) REVERT: L 122 LEU cc_start: 0.6679 (OUTLIER) cc_final: 0.6407 (pp) REVERT: L 162 LYS cc_start: 0.6090 (mttt) cc_final: 0.5839 (mmmt) REVERT: L 166 ASN cc_start: 0.6134 (m-40) cc_final: 0.5675 (m-40) REVERT: L 206 LYS cc_start: 0.7114 (mttt) cc_final: 0.6797 (mtpp) REVERT: L 210 PHE cc_start: 0.7994 (t80) cc_final: 0.7410 (t80) REVERT: M 77 ASN cc_start: 0.6791 (m110) cc_final: 0.6515 (m-40) REVERT: M 104 ILE cc_start: 0.7033 (pt) cc_final: 0.6651 (mt) REVERT: M 111 MET cc_start: 0.6879 (ttp) cc_final: 0.6678 (ttp) REVERT: N 10 GLU cc_start: 0.6533 (mp0) cc_final: 0.6195 (pm20) REVERT: N 30 LEU cc_start: 0.7348 (tp) cc_final: 0.7037 (tp) REVERT: N 82 LYS cc_start: 0.7482 (mttt) cc_final: 0.7223 (tptp) REVERT: N 103 GLU cc_start: 0.6678 (mp0) cc_final: 0.6374 (mp0) REVERT: N 117 LYS cc_start: 0.7796 (tptm) cc_final: 0.7517 (tttt) REVERT: N 124 THR cc_start: 0.8443 (m) cc_final: 0.7318 (t) REVERT: N 127 GLU cc_start: 0.7510 (OUTLIER) cc_final: 0.7205 (mt-10) REVERT: N 133 PHE cc_start: 0.8103 (t80) cc_final: 0.7847 (t80) REVERT: O 29 PRO cc_start: 0.8700 (Cg_endo) cc_final: 0.8363 (Cg_exo) REVERT: O 48 TYR cc_start: 0.8481 (m-80) cc_final: 0.8167 (m-80) REVERT: O 103 THR cc_start: 0.8537 (m) cc_final: 0.8216 (p) REVERT: O 104 ARG cc_start: 0.6443 (OUTLIER) cc_final: 0.5922 (mmm160) REVERT: O 117 LYS cc_start: 0.6666 (tttm) cc_final: 0.6456 (tppt) REVERT: P 29 GLU cc_start: 0.7683 (tt0) cc_final: 0.7199 (tt0) REVERT: P 130 TYR cc_start: 0.8287 (m-80) cc_final: 0.7930 (m-80) REVERT: P 159 HIS cc_start: 0.7748 (m-70) cc_final: 0.7456 (m-70) REVERT: P 178 LYS cc_start: 0.7983 (mtpt) cc_final: 0.7606 (mttt) REVERT: Q 17 TYR cc_start: 0.8292 (t80) cc_final: 0.7727 (t80) REVERT: Q 30 LYS cc_start: 0.8405 (tttm) cc_final: 0.7948 (tptp) REVERT: Q 36 MET cc_start: 0.7493 (ptm) cc_final: 0.7164 (ptp) REVERT: Q 58 GLU cc_start: 0.7925 (pt0) cc_final: 0.7628 (pt0) REVERT: Q 66 GLU cc_start: 0.8100 (tp30) cc_final: 0.7804 (tp30) REVERT: Q 75 TYR cc_start: 0.6809 (t80) cc_final: 0.6598 (t80) REVERT: Q 82 LYS cc_start: 0.7827 (pttt) cc_final: 0.6961 (ptmt) REVERT: Q 147 LYS cc_start: 0.7055 (mttt) cc_final: 0.6834 (mmtm) REVERT: Q 169 ASN cc_start: 0.7788 (t0) cc_final: 0.7398 (p0) REVERT: Q 177 SER cc_start: 0.8193 (m) cc_final: 0.7873 (t) REVERT: Q 189 ARG cc_start: 0.6977 (mtp85) cc_final: 0.6342 (ttt180) REVERT: Q 192 SER cc_start: 0.4885 (m) cc_final: 0.4626 (t) REVERT: Q 193 ASP cc_start: 0.5500 (OUTLIER) cc_final: 0.4934 (m-30) REVERT: R 15 ARG cc_start: 0.7914 (mtp85) cc_final: 0.7498 (mtp85) REVERT: R 38 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8420 (pt) REVERT: R 44 TYR cc_start: 0.8294 (OUTLIER) cc_final: 0.7611 (p90) REVERT: R 47 GLN cc_start: 0.7280 (pt0) cc_final: 0.6647 (mm-40) REVERT: R 85 ARG cc_start: 0.6760 (ttm170) cc_final: 0.6517 (ttt90) REVERT: R 114 ASN cc_start: 0.7837 (OUTLIER) cc_final: 0.7414 (m110) REVERT: R 142 LYS cc_start: 0.7256 (tttt) cc_final: 0.6724 (tmtt) REVERT: R 149 ASP cc_start: 0.7591 (t0) cc_final: 0.7247 (t0) REVERT: R 166 LYS cc_start: 0.7757 (OUTLIER) cc_final: 0.7413 (tptm) REVERT: R 205 GLU cc_start: 0.7373 (tt0) cc_final: 0.6854 (mt-10) REVERT: R 207 MET cc_start: 0.7358 (OUTLIER) cc_final: 0.6888 (mmm) REVERT: R 217 LYS cc_start: 0.7565 (mtpt) cc_final: 0.7307 (ttpt) REVERT: R 236 GLU cc_start: 0.7677 (tt0) cc_final: 0.6976 (tm-30) REVERT: R 245 LYS cc_start: 0.8236 (tttp) cc_final: 0.7848 (mmtm) REVERT: R 280 LYS cc_start: 0.7504 (mttt) cc_final: 0.7196 (mmtm) REVERT: R 283 LYS cc_start: 0.6966 (mtmt) cc_final: 0.6565 (mtmm) REVERT: S 13 LYS cc_start: 0.7700 (mmtt) cc_final: 0.6616 (tttt) REVERT: S 58 TYR cc_start: 0.7952 (m-80) cc_final: 0.7161 (m-80) REVERT: S 63 SER cc_start: 0.7686 (t) cc_final: 0.7457 (p) REVERT: S 77 ASP cc_start: 0.7817 (p0) cc_final: 0.7597 (p0) REVERT: S 92 PHE cc_start: 0.7411 (t80) cc_final: 0.7165 (t80) REVERT: S 98 LYS cc_start: 0.7511 (ttmt) cc_final: 0.7298 (tttp) REVERT: S 114 ASP cc_start: 0.7995 (m-30) cc_final: 0.7715 (m-30) REVERT: S 127 LEU cc_start: 0.8368 (tm) cc_final: 0.8082 (mt) REVERT: S 134 LYS cc_start: 0.7604 (mtpt) cc_final: 0.7211 (ttpp) REVERT: S 165 TYR cc_start: 0.8672 (m-80) cc_final: 0.8465 (m-80) REVERT: S 181 LYS cc_start: 0.8435 (mttt) cc_final: 0.7940 (tttt) REVERT: S 182 SER cc_start: 0.8542 (t) cc_final: 0.7959 (m) REVERT: U 7 ASN cc_start: 0.7812 (t0) cc_final: 0.7463 (t0) REVERT: U 28 ASP cc_start: 0.6057 (t0) cc_final: 0.5721 (t0) REVERT: U 37 CYS cc_start: 0.7251 (p) cc_final: 0.6740 (m) REVERT: U 45 ASN cc_start: 0.7885 (m-40) cc_final: 0.7675 (m110) REVERT: U 75 GLU cc_start: 0.7847 (tp30) cc_final: 0.7388 (tp30) REVERT: U 84 TYR cc_start: 0.8563 (m-80) cc_final: 0.8178 (m-10) REVERT: U 99 MET cc_start: 0.8319 (ptm) cc_final: 0.8020 (ptm) REVERT: U 102 GLU cc_start: 0.8728 (mt-10) cc_final: 0.8263 (mt-10) REVERT: U 119 MET cc_start: 0.8085 (mmm) cc_final: 0.7809 (mmm) REVERT: U 131 ASN cc_start: 0.8864 (m-40) cc_final: 0.8624 (m110) REVERT: U 145 ARG cc_start: 0.7026 (OUTLIER) cc_final: 0.6508 (mmt180) REVERT: U 153 LYS cc_start: 0.6932 (ttpt) cc_final: 0.6629 (mptt) REVERT: U 169 GLU cc_start: 0.8413 (mt-10) cc_final: 0.7857 (mp0) REVERT: U 184 MET cc_start: 0.5248 (OUTLIER) cc_final: 0.4747 (mtt) REVERT: V 31 TYR cc_start: 0.7137 (m-80) cc_final: 0.6795 (m-10) REVERT: V 33 GLU cc_start: 0.7650 (mt-10) cc_final: 0.7315 (mt-10) REVERT: V 46 ASP cc_start: 0.7565 (t0) cc_final: 0.7308 (t0) REVERT: V 58 TYR cc_start: 0.8031 (m-80) cc_final: 0.6991 (m-80) REVERT: V 78 ASN cc_start: 0.8678 (m-40) cc_final: 0.8258 (m110) REVERT: V 119 GLU cc_start: 0.7349 (mp0) cc_final: 0.6950 (mp0) REVERT: V 134 GLU cc_start: 0.7745 (mt-10) cc_final: 0.7024 (tm-30) REVERT: W 41 LEU cc_start: 0.7515 (tm) cc_final: 0.7286 (tm) REVERT: W 45 LYS cc_start: 0.7384 (tttm) cc_final: 0.7102 (mtpp) REVERT: W 48 LEU cc_start: 0.7223 (OUTLIER) cc_final: 0.6809 (mp) REVERT: W 103 GLU cc_start: 0.6758 (OUTLIER) cc_final: 0.6513 (mp0) REVERT: W 110 SER cc_start: 0.7871 (t) cc_final: 0.7589 (m) REVERT: W 123 ARG cc_start: 0.7160 (OUTLIER) cc_final: 0.6821 (ttm110) REVERT: W 128 ARG cc_start: 0.8055 (mtm180) cc_final: 0.7663 (ttp-170) REVERT: W 130 TYR cc_start: 0.5886 (m-80) cc_final: 0.5284 (m-80) REVERT: W 135 ARG cc_start: 0.7655 (ttm-80) cc_final: 0.7335 (mtp85) REVERT: X 61 GLU cc_start: 0.7492 (tt0) cc_final: 0.7277 (pt0) REVERT: X 88 TYR cc_start: 0.6849 (m-80) cc_final: 0.6477 (m-80) REVERT: X 113 MET cc_start: 0.6303 (mmm) cc_final: 0.6033 (tmm) REVERT: Y 92 LYS cc_start: 0.5477 (OUTLIER) cc_final: 0.5186 (ptpt) REVERT: Y 106 ASP cc_start: 0.6519 (OUTLIER) cc_final: 0.6057 (t70) REVERT: Y 107 LYS cc_start: 0.4438 (OUTLIER) cc_final: 0.4088 (mtpt) REVERT: Y 121 MET cc_start: 0.6056 (tpp) cc_final: 0.5738 (mmp) REVERT: Z 7 LYS cc_start: 0.6851 (ttmt) cc_final: 0.6523 (tttm) REVERT: Z 28 LYS cc_start: 0.7334 (tttt) cc_final: 0.7036 (tptp) REVERT: Z 41 LYS cc_start: 0.6471 (mtpp) cc_final: 0.6220 (mttm) REVERT: Z 87 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7536 (mp0) REVERT: Z 107 LYS cc_start: 0.6822 (mttp) cc_final: 0.6561 (tttm) REVERT: 1 18 ARG cc_start: 0.6219 (mmt180) cc_final: 0.5728 (mpt-90) REVERT: 1 27 ASN cc_start: 0.6922 (t0) cc_final: 0.6319 (t0) REVERT: 1 42 LEU cc_start: 0.8022 (tm) cc_final: 0.7624 (tm) REVERT: 1 43 VAL cc_start: 0.5970 (t) cc_final: 0.5493 (m) REVERT: 1 69 LYS cc_start: 0.6428 (ttpt) cc_final: 0.5963 (mttp) REVERT: 1 143 LYS cc_start: 0.6977 (tttm) cc_final: 0.6691 (tmtm) REVERT: 2 17 ASN cc_start: 0.8247 (m-40) cc_final: 0.7808 (m-40) REVERT: 2 24 LYS cc_start: 0.7164 (tttp) cc_final: 0.6943 (ttpt) REVERT: 2 36 LEU cc_start: 0.6867 (mt) cc_final: 0.6626 (mt) REVERT: 2 37 ASN cc_start: 0.6587 (OUTLIER) cc_final: 0.6311 (t0) REVERT: 2 51 LYS cc_start: 0.6707 (mtpt) cc_final: 0.6410 (mtpp) REVERT: 2 63 LYS cc_start: 0.6824 (mttt) cc_final: 0.6098 (mmtm) REVERT: 2 79 GLN cc_start: 0.7622 (mt0) cc_final: 0.7216 (mp10) REVERT: 2 106 GLU cc_start: 0.6765 (OUTLIER) cc_final: 0.5582 (mm-30) REVERT: 3 23 GLU cc_start: 0.6829 (tt0) cc_final: 0.6339 (tp30) REVERT: 3 42 LYS cc_start: 0.6172 (OUTLIER) cc_final: 0.5887 (mttp) REVERT: 3 72 TYR cc_start: 0.7022 (m-80) cc_final: 0.6642 (m-80) REVERT: 4 22 LYS cc_start: 0.6922 (mttt) cc_final: 0.6372 (mmmm) REVERT: 4 30 MET cc_start: 0.8034 (ttp) cc_final: 0.7555 (ttp) REVERT: 4 31 SER cc_start: 0.8190 (p) cc_final: 0.7731 (t) REVERT: 4 32 ARG cc_start: 0.7635 (ptt90) cc_final: 0.7355 (mtm180) REVERT: 5 45 ILE cc_start: 0.6711 (mt) cc_final: 0.6391 (mt) REVERT: 5 47 LYS cc_start: 0.7070 (pttp) cc_final: 0.6433 (pttt) REVERT: 5 51 ASN cc_start: 0.7543 (m110) cc_final: 0.7321 (m110) REVERT: 5 61 GLU cc_start: 0.7474 (mm-30) cc_final: 0.6972 (mm-30) REVERT: 5 63 GLU cc_start: 0.7653 (tm-30) cc_final: 0.6906 (mm-30) REVERT: 5 73 GLU cc_start: 0.8453 (tt0) cc_final: 0.7880 (mm-30) REVERT: 5 75 LYS cc_start: 0.8439 (mmmm) cc_final: 0.8125 (mttt) REVERT: 5 80 LYS cc_start: 0.7388 (tttt) cc_final: 0.7024 (tptt) REVERT: 5 85 TYR cc_start: 0.8387 (t80) cc_final: 0.8115 (t80) REVERT: 5 119 GLN cc_start: 0.8009 (mt0) cc_final: 0.7337 (mp10) REVERT: 5 149 THR cc_start: 0.7666 (OUTLIER) cc_final: 0.7245 (p) REVERT: 5 167 LYS cc_start: 0.7195 (mtpt) cc_final: 0.6854 (pttt) REVERT: 5 181 ASP cc_start: 0.8520 (OUTLIER) cc_final: 0.8077 (t0) REVERT: 5 195 GLU cc_start: 0.8030 (tp30) cc_final: 0.7800 (mm-30) REVERT: 5 201 LEU cc_start: 0.7991 (OUTLIER) cc_final: 0.7628 (mm) REVERT: 5 224 ARG cc_start: 0.6189 (OUTLIER) cc_final: 0.5820 (tpt90) REVERT: 5 251 GLU cc_start: 0.7783 (pt0) cc_final: 0.7552 (pt0) REVERT: 6 56 ARG cc_start: 0.6251 (ttm-80) cc_final: 0.5960 (ttt180) REVERT: 7 30 LYS cc_start: 0.8688 (mmmm) cc_final: 0.8328 (mtmt) REVERT: 7 102 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7370 (mp0) REVERT: 7 105 MET cc_start: 0.7582 (mtt) cc_final: 0.6996 (ptm) REVERT: 8 8 LYS cc_start: 0.7618 (mttt) cc_final: 0.7246 (mmtm) REVERT: 8 16 LYS cc_start: 0.8532 (mttt) cc_final: 0.8071 (mmpt) REVERT: 8 29 LYS cc_start: 0.8536 (mttt) cc_final: 0.8093 (mtmt) REVERT: 8 92 TYR cc_start: 0.8151 (m-80) cc_final: 0.7945 (m-80) REVERT: 8 98 HIS cc_start: 0.6325 (p-80) cc_final: 0.6111 (p-80) REVERT: 8 113 LYS cc_start: 0.8467 (OUTLIER) cc_final: 0.8067 (mmmt) REVERT: 9 110 ASN cc_start: 0.7418 (m110) cc_final: 0.7033 (m-40) REVERT: a 10 HIS cc_start: 0.7487 (t70) cc_final: 0.6754 (t-90) REVERT: a 18 ASN cc_start: 0.7908 (t0) cc_final: 0.7353 (t0) REVERT: a 47 CYS cc_start: 0.6969 (t) cc_final: 0.6583 (m) REVERT: b 18 ASN cc_start: 0.8101 (p0) cc_final: 0.7854 (p0) REVERT: b 26 ARG cc_start: 0.7449 (ttp80) cc_final: 0.6656 (ptm-80) REVERT: b 42 GLU cc_start: 0.7587 (mm-30) cc_final: 0.6906 (mp0) REVERT: b 50 GLU cc_start: 0.8138 (OUTLIER) cc_final: 0.7825 (tp30) REVERT: b 62 ILE cc_start: 0.7582 (mt) cc_final: 0.7279 (mt) REVERT: b 88 LYS cc_start: 0.7813 (mttt) cc_final: 0.7501 (tptp) REVERT: b 99 LYS cc_start: 0.7470 (mttt) cc_final: 0.7256 (mmtm) REVERT: c 88 LYS cc_start: 0.7666 (mtpt) cc_final: 0.7385 (mptt) REVERT: d 29 LYS cc_start: 0.8307 (mttt) cc_final: 0.7724 (tptt) REVERT: d 52 MET cc_start: 0.5746 (tpt) cc_final: 0.5306 (tpt) REVERT: d 68 LEU cc_start: 0.6886 (mp) cc_final: 0.6632 (mt) REVERT: d 74 ILE cc_start: 0.6809 (pt) cc_final: 0.6330 (pt) REVERT: e 21 ARG cc_start: 0.7155 (ptm160) cc_final: 0.6726 (ptm-80) REVERT: e 25 HIS cc_start: 0.8163 (p-80) cc_final: 0.7960 (p-80) REVERT: f 36 ASN cc_start: 0.8400 (t0) cc_final: 0.7951 (t0) REVERT: g 10 LYS cc_start: 0.6474 (mttt) cc_final: 0.6129 (tmtt) REVERT: h 62 ARG cc_start: 0.6037 (ttp-170) cc_final: 0.5744 (ttm-80) outliers start: 415 outliers final: 196 residues processed: 1862 average time/residue: 1.1381 time to fit residues: 3568.0861 Evaluate side-chains 1625 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1386 time to evaluate : 6.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 40 TYR Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain D residue 84 THR Chi-restraints excluded: chain D residue 116 LEU Chi-restraints excluded: chain D residue 118 HIS Chi-restraints excluded: chain D residue 158 ILE Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 194 ASN Chi-restraints excluded: chain E residue 25 LEU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 47 MET Chi-restraints excluded: chain E residue 56 ILE Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 69 LYS Chi-restraints excluded: chain E residue 73 VAL Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 134 LEU Chi-restraints excluded: chain E residue 196 LEU Chi-restraints excluded: chain E residue 223 THR Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 334 THR Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 48 ARG Chi-restraints excluded: chain F residue 55 LYS Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain F residue 79 VAL Chi-restraints excluded: chain F residue 117 LEU Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 310 LYS Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 318 SER Chi-restraints excluded: chain F residue 343 MET Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 97 SER Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 73 CYS Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 102 SER Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 132 VAL Chi-restraints excluded: chain H residue 145 VAL Chi-restraints excluded: chain I residue 9 LYS Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 72 CYS Chi-restraints excluded: chain I residue 82 LEU Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 99 VAL Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain I residue 206 SER Chi-restraints excluded: chain J residue 79 ARG Chi-restraints excluded: chain J residue 83 ILE Chi-restraints excluded: chain J residue 87 ARG Chi-restraints excluded: chain J residue 234 VAL Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 57 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 105 VAL Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 140 LEU Chi-restraints excluded: chain L residue 20 HIS Chi-restraints excluded: chain L residue 24 ASN Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 50 ILE Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 122 LEU Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain M residue 30 ASN Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 86 ASN Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 63 LEU Chi-restraints excluded: chain O residue 104 ARG Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain O residue 144 CYS Chi-restraints excluded: chain P residue 56 ILE Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 133 VAL Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 135 LEU Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 88 ILE Chi-restraints excluded: chain R residue 110 LEU Chi-restraints excluded: chain R residue 114 ASN Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 166 LYS Chi-restraints excluded: chain R residue 207 MET Chi-restraints excluded: chain R residue 233 ASP Chi-restraints excluded: chain S residue 32 LEU Chi-restraints excluded: chain S residue 74 HIS Chi-restraints excluded: chain S residue 80 VAL Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 131 THR Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 56 VAL Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 141 ILE Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 10 ASN Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 67 LEU Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain U residue 184 MET Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 48 THR Chi-restraints excluded: chain V residue 65 ILE Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 151 THR Chi-restraints excluded: chain V residue 152 ILE Chi-restraints excluded: chain W residue 42 LEU Chi-restraints excluded: chain W residue 48 LEU Chi-restraints excluded: chain W residue 75 GLU Chi-restraints excluded: chain W residue 103 GLU Chi-restraints excluded: chain W residue 123 ARG Chi-restraints excluded: chain X residue 81 VAL Chi-restraints excluded: chain X residue 94 VAL Chi-restraints excluded: chain X residue 116 ILE Chi-restraints excluded: chain Y residue 92 LYS Chi-restraints excluded: chain Y residue 106 ASP Chi-restraints excluded: chain Y residue 107 LYS Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 4 ASN Chi-restraints excluded: chain Z residue 42 TYR Chi-restraints excluded: chain Z residue 46 SER Chi-restraints excluded: chain Z residue 62 ASN Chi-restraints excluded: chain Z residue 72 ILE Chi-restraints excluded: chain Z residue 95 PHE Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 1 residue 5 LEU Chi-restraints excluded: chain 1 residue 26 VAL Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 61 LYS Chi-restraints excluded: chain 1 residue 86 GLN Chi-restraints excluded: chain 1 residue 113 LYS Chi-restraints excluded: chain 1 residue 114 LEU Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 37 ASN Chi-restraints excluded: chain 2 residue 65 VAL Chi-restraints excluded: chain 2 residue 106 GLU Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 92 LEU Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 96 ILE Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 124 VAL Chi-restraints excluded: chain 5 residue 132 THR Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 176 ILE Chi-restraints excluded: chain 5 residue 181 ASP Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 5 residue 224 ARG Chi-restraints excluded: chain 5 residue 250 ASN Chi-restraints excluded: chain 6 residue 22 LYS Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 46 ILE Chi-restraints excluded: chain 6 residue 77 ASN Chi-restraints excluded: chain 6 residue 80 LEU Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 7 residue 114 ASN Chi-restraints excluded: chain 8 residue 3 VAL Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 70 ASN Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 8 residue 118 SER Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 136 TYR Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 23 VAL Chi-restraints excluded: chain b residue 24 THR Chi-restraints excluded: chain b residue 50 GLU Chi-restraints excluded: chain b residue 52 THR Chi-restraints excluded: chain b residue 65 ILE Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain e residue 39 THR Chi-restraints excluded: chain f residue 17 LYS Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain i residue 37 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 480 optimal weight: 8.9990 chunk 268 optimal weight: 9.9990 chunk 719 optimal weight: 7.9990 chunk 588 optimal weight: 2.9990 chunk 238 optimal weight: 10.0000 chunk 866 optimal weight: 2.9990 chunk 935 optimal weight: 6.9990 chunk 771 optimal weight: 9.9990 chunk 858 optimal weight: 9.9990 chunk 295 optimal weight: 10.0000 chunk 694 optimal weight: 0.5980 overall best weight: 4.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 86 GLN D 115 ASN E 55 HIS E 253 HIS E 266 GLN F 285 HIS F 314 GLN G 152 HIS H 75 HIS H 97 HIS H 162 GLN J 98 ASN ** J 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 225 GLN J 240 ASN ** J 242 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 252 GLN ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 58 HIS N 106 ASN O 14 HIS ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 49 HIS ** O 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 87 GLN P 145 ASN P 154 ASN P 159 HIS ** Q 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 73 ASN T 74 HIS T 130 GLN ** U 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 64 ASN ** W 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 80 GLN W 133 HIS Y 162 ASN Y 165 ASN Z 73 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 47 HIS ** 4 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 63 GLN ** 6 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 21 GLN 8 89 HIS 9 110 ASN ** a 6 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 69 ASN ** c 31 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 8 GLN ** f 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 36 ASN i 19 HIS Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7623 moved from start: 0.5841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.142 133935 Z= 0.348 Angle : 0.781 16.957 197022 Z= 0.402 Chirality : 0.044 0.332 24773 Planarity : 0.007 0.137 12011 Dihedral : 23.918 179.809 59601 Min Nonbonded Distance : 1.760 Molprobity Statistics. All-atom Clashscore : 13.26 Ramachandran Plot: Outliers : 0.62 % Allowed : 6.30 % Favored : 93.08 % Rotamer: Outliers : 7.94 % Allowed : 22.04 % Favored : 70.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.27 % 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: -0.40 (0.10), residues: 6124 helix: 1.69 (0.11), residues: 2221 sheet: -1.50 (0.16), residues: 835 loop : -1.42 (0.11), residues: 3068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP 5 242 HIS 0.018 0.002 HIS W 116 PHE 0.036 0.003 PHE N 105 TYR 0.025 0.003 TYR d 75 ARG 0.020 0.001 ARG O 4 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2123 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 1688 time to evaluate : 5.825 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: D 101 ILE cc_start: 0.8320 (mt) cc_final: 0.8016 (mp) REVERT: D 116 LEU cc_start: 0.7601 (OUTLIER) cc_final: 0.7242 (tt) REVERT: E 70 LYS cc_start: 0.6741 (ttmt) cc_final: 0.6479 (mmtp) REVERT: E 87 VAL cc_start: 0.8451 (OUTLIER) cc_final: 0.8235 (m) REVERT: E 145 LEU cc_start: 0.8014 (OUTLIER) cc_final: 0.7791 (mp) REVERT: E 150 LYS cc_start: 0.6542 (mttt) cc_final: 0.5947 (mttt) REVERT: E 155 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8313 (mt) REVERT: E 177 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7854 (mt-10) REVERT: E 181 ASN cc_start: 0.7967 (m-40) cc_final: 0.7598 (m-40) REVERT: E 241 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.6982 (mmp80) REVERT: E 253 HIS cc_start: 0.7755 (OUTLIER) cc_final: 0.6720 (m90) REVERT: E 274 GLU cc_start: 0.8133 (mt-10) cc_final: 0.7925 (mt-10) REVERT: E 282 ILE cc_start: 0.8347 (mp) cc_final: 0.8009 (mt) REVERT: E 292 SER cc_start: 0.7816 (OUTLIER) cc_final: 0.7261 (p) REVERT: E 301 LYS cc_start: 0.8059 (mttt) cc_final: 0.7639 (mtmt) REVERT: E 322 LYS cc_start: 0.8426 (tttt) cc_final: 0.8151 (tttp) REVERT: E 350 GLN cc_start: 0.7089 (mt0) cc_final: 0.6464 (tp40) REVERT: E 370 SER cc_start: 0.7598 (p) cc_final: 0.7335 (m) REVERT: E 377 TYR cc_start: 0.8014 (m-80) cc_final: 0.7797 (m-10) REVERT: F 7 VAL cc_start: 0.8855 (OUTLIER) cc_final: 0.8589 (p) REVERT: F 33 ARG cc_start: 0.7980 (OUTLIER) cc_final: 0.5752 (mtm110) REVERT: F 41 TYR cc_start: 0.8475 (t80) cc_final: 0.8114 (t80) REVERT: F 48 ARG cc_start: 0.7932 (mtp-110) cc_final: 0.7438 (ttm110) REVERT: F 65 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7309 (mt-10) REVERT: F 95 MET cc_start: 0.8454 (pmm) cc_final: 0.8250 (ptp) REVERT: F 119 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7776 (mt-10) REVERT: F 181 ASN cc_start: 0.7513 (t0) cc_final: 0.6936 (t0) REVERT: F 184 VAL cc_start: 0.8651 (t) cc_final: 0.8388 (m) REVERT: F 185 LYS cc_start: 0.7575 (tptt) cc_final: 0.7114 (mttp) REVERT: F 218 LYS cc_start: 0.6922 (OUTLIER) cc_final: 0.6474 (mmmt) REVERT: F 271 LYS cc_start: 0.7177 (mptt) cc_final: 0.6210 (tppt) REVERT: F 277 TYR cc_start: 0.7341 (t80) cc_final: 0.7072 (t80) REVERT: F 291 ARG cc_start: 0.6996 (ttm170) cc_final: 0.6756 (mtm110) REVERT: F 299 GLN cc_start: 0.7557 (mm-40) cc_final: 0.6953 (mm-40) REVERT: F 328 LEU cc_start: 0.8698 (tp) cc_final: 0.8162 (mm) REVERT: F 358 ARG cc_start: 0.7497 (mtt180) cc_final: 0.7173 (mtm110) REVERT: F 365 LYS cc_start: 0.6106 (mttt) cc_final: 0.5283 (tppt) REVERT: F 369 GLN cc_start: 0.7155 (OUTLIER) cc_final: 0.6579 (tm-30) REVERT: G 25 GLU cc_start: 0.4684 (OUTLIER) cc_final: 0.4419 (tm-30) REVERT: G 71 VAL cc_start: 0.7658 (m) cc_final: 0.7372 (p) REVERT: G 74 LYS cc_start: 0.7745 (mmmt) cc_final: 0.7252 (mtpt) REVERT: G 81 GLU cc_start: 0.7571 (tp30) cc_final: 0.6407 (tt0) REVERT: G 136 TYR cc_start: 0.8277 (t80) cc_final: 0.7683 (t80) REVERT: G 147 LYS cc_start: 0.7952 (mmtt) cc_final: 0.7166 (ttpp) REVERT: G 155 THR cc_start: 0.7980 (p) cc_final: 0.7778 (p) REVERT: H 80 PHE cc_start: 0.7650 (m-10) cc_final: 0.7407 (m-10) REVERT: H 109 THR cc_start: 0.7027 (OUTLIER) cc_final: 0.6635 (p) REVERT: H 110 ARG cc_start: 0.6984 (mtp85) cc_final: 0.6672 (ttt90) REVERT: H 112 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7375 (mt-10) REVERT: H 120 LYS cc_start: 0.7347 (mmtp) cc_final: 0.7061 (mptt) REVERT: H 149 ASP cc_start: 0.7041 (t0) cc_final: 0.6654 (t0) REVERT: H 171 ILE cc_start: 0.7235 (mt) cc_final: 0.7011 (tp) REVERT: H 173 LYS cc_start: 0.7826 (tptt) cc_final: 0.7008 (tptp) REVERT: I 52 LYS cc_start: 0.8335 (mtmt) cc_final: 0.7911 (mptt) REVERT: I 55 GLU cc_start: 0.7369 (OUTLIER) cc_final: 0.6502 (mm-30) REVERT: I 58 LYS cc_start: 0.7554 (mttt) cc_final: 0.7351 (mttp) REVERT: I 96 LEU cc_start: 0.7769 (OUTLIER) cc_final: 0.7555 (tp) REVERT: I 132 ASP cc_start: 0.7115 (t0) cc_final: 0.6886 (t0) REVERT: I 134 ASP cc_start: 0.7005 (m-30) cc_final: 0.6725 (p0) REVERT: I 159 MET cc_start: 0.7522 (tpp) cc_final: 0.7268 (tpp) REVERT: I 170 ARG cc_start: 0.7336 (mtp180) cc_final: 0.7112 (mmm160) REVERT: I 183 GLN cc_start: 0.6790 (tt0) cc_final: 0.6580 (tt0) REVERT: I 185 ASP cc_start: 0.6209 (OUTLIER) cc_final: 0.5514 (m-30) REVERT: I 195 LEU cc_start: 0.8159 (mm) cc_final: 0.7897 (mm) REVERT: I 214 MET cc_start: 0.7828 (mtt) cc_final: 0.7563 (mtm) REVERT: I 218 LYS cc_start: 0.6781 (mttt) cc_final: 0.6157 (mtpt) REVERT: J 70 LYS cc_start: 0.7781 (tttt) cc_final: 0.7143 (ttpt) REVERT: J 75 ILE cc_start: 0.7405 (OUTLIER) cc_final: 0.7117 (pp) REVERT: J 81 LYS cc_start: 0.7147 (tmtp) cc_final: 0.6744 (ttmt) REVERT: J 86 GLN cc_start: 0.7736 (mt0) cc_final: 0.7436 (mt0) REVERT: J 126 GLN cc_start: 0.7791 (pp30) cc_final: 0.7234 (pp30) REVERT: J 158 LYS cc_start: 0.7495 (tttt) cc_final: 0.7265 (tptt) REVERT: J 247 ARG cc_start: 0.7286 (mmp-170) cc_final: 0.6898 (ttm110) REVERT: J 254 MET cc_start: 0.6301 (ptp) cc_final: 0.5912 (ptt) REVERT: J 259 MET cc_start: 0.6809 (OUTLIER) cc_final: 0.6039 (ttp) REVERT: J 262 LYS cc_start: 0.7183 (tptm) cc_final: 0.6945 (ttmt) REVERT: J 263 LYS cc_start: 0.7558 (ttpt) cc_final: 0.7112 (tppt) REVERT: K 9 ASP cc_start: 0.9183 (t0) cc_final: 0.8843 (t0) REVERT: K 10 CYS cc_start: 0.9106 (m) cc_final: 0.8751 (m) REVERT: K 30 GLN cc_start: 0.8379 (tm-30) cc_final: 0.8041 (tp40) REVERT: K 60 ARG cc_start: 0.7985 (ptp90) cc_final: 0.7614 (ptp90) REVERT: K 77 LYS cc_start: 0.7440 (mmmt) cc_final: 0.7199 (mmtt) REVERT: K 127 ARG cc_start: 0.7865 (mmt180) cc_final: 0.7611 (mmt180) REVERT: K 144 VAL cc_start: 0.8265 (t) cc_final: 0.7958 (m) REVERT: K 161 GLN cc_start: 0.6980 (mm-40) cc_final: 0.6770 (mm110) REVERT: K 176 GLU cc_start: 0.7871 (mm-30) cc_final: 0.7621 (mm-30) REVERT: K 177 LYS cc_start: 0.6455 (ttmp) cc_final: 0.5993 (tmtt) REVERT: K 179 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7704 (mm-30) REVERT: K 183 GLU cc_start: 0.7484 (tt0) cc_final: 0.6793 (tm-30) REVERT: L 10 ASN cc_start: 0.7996 (t0) cc_final: 0.7551 (t0) REVERT: L 78 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7250 (mt-10) REVERT: L 97 ASP cc_start: 0.8970 (t0) cc_final: 0.8684 (t0) REVERT: L 102 ASN cc_start: 0.7791 (m110) cc_final: 0.7411 (m-40) REVERT: L 105 GLU cc_start: 0.6882 (mp0) cc_final: 0.5983 (tt0) REVERT: L 117 LYS cc_start: 0.8058 (tttt) cc_final: 0.7809 (tttt) REVERT: L 162 LYS cc_start: 0.6714 (mttt) cc_final: 0.6391 (mmmt) REVERT: L 166 ASN cc_start: 0.6487 (m-40) cc_final: 0.6170 (m-40) REVERT: L 210 PHE cc_start: 0.7967 (t80) cc_final: 0.7478 (t80) REVERT: M 49 ASN cc_start: 0.8948 (m-40) cc_final: 0.8680 (m-40) REVERT: M 59 MET cc_start: 0.7674 (tpp) cc_final: 0.7312 (tpp) REVERT: M 77 ASN cc_start: 0.8055 (m110) cc_final: 0.7693 (m-40) REVERT: M 94 TYR cc_start: 0.8886 (m-80) cc_final: 0.8436 (m-80) REVERT: M 96 TYR cc_start: 0.8686 (p90) cc_final: 0.8028 (p90) REVERT: N 30 LEU cc_start: 0.7662 (tp) cc_final: 0.7342 (tp) REVERT: N 31 CYS cc_start: 0.8697 (t) cc_final: 0.8295 (t) REVERT: N 43 CYS cc_start: 0.8754 (p) cc_final: 0.7943 (p) REVERT: N 77 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8464 (mt) REVERT: N 103 GLU cc_start: 0.6763 (mp0) cc_final: 0.6407 (mp0) REVERT: N 113 LYS cc_start: 0.7863 (OUTLIER) cc_final: 0.7472 (ptmt) REVERT: N 124 THR cc_start: 0.8613 (m) cc_final: 0.7949 (t) REVERT: N 127 GLU cc_start: 0.7820 (OUTLIER) cc_final: 0.7454 (mt-10) REVERT: N 135 LYS cc_start: 0.7434 (mttt) cc_final: 0.7221 (mttm) REVERT: O 12 ARG cc_start: 0.7633 (OUTLIER) cc_final: 0.7360 (tpt90) REVERT: O 73 ILE cc_start: 0.8287 (OUTLIER) cc_final: 0.7790 (tt) REVERT: O 88 LYS cc_start: 0.7600 (mmtp) cc_final: 0.6964 (pttt) REVERT: O 105 LYS cc_start: 0.8140 (tptt) cc_final: 0.7930 (mmtt) REVERT: P 15 GLN cc_start: 0.7264 (mt0) cc_final: 0.7028 (mt0) REVERT: P 16 SER cc_start: 0.8720 (m) cc_final: 0.8412 (p) REVERT: P 17 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.7765 (p0) REVERT: P 29 GLU cc_start: 0.7991 (tt0) cc_final: 0.7599 (tt0) REVERT: P 76 LYS cc_start: 0.8028 (mmmm) cc_final: 0.7403 (mmtt) REVERT: P 182 SER cc_start: 0.8225 (m) cc_final: 0.7673 (t) REVERT: P 192 ASN cc_start: 0.8769 (t0) cc_final: 0.8482 (t0) REVERT: Q 17 TYR cc_start: 0.8755 (t80) cc_final: 0.7847 (t80) REVERT: Q 30 LYS cc_start: 0.8059 (tttm) cc_final: 0.7483 (tptt) REVERT: Q 58 GLU cc_start: 0.8231 (pt0) cc_final: 0.7942 (pt0) REVERT: Q 66 GLU cc_start: 0.8593 (tp30) cc_final: 0.8200 (tm-30) REVERT: Q 70 ILE cc_start: 0.7982 (OUTLIER) cc_final: 0.7573 (mt) REVERT: Q 82 LYS cc_start: 0.8448 (pttt) cc_final: 0.7891 (tmtt) REVERT: Q 88 ARG cc_start: 0.7253 (OUTLIER) cc_final: 0.6824 (mmm-85) REVERT: Q 181 TYR cc_start: 0.7882 (t80) cc_final: 0.7638 (t80) REVERT: Q 189 ARG cc_start: 0.6814 (mtp85) cc_final: 0.6100 (ttt180) REVERT: Q 193 ASP cc_start: 0.5195 (OUTLIER) cc_final: 0.4857 (m-30) REVERT: Q 201 ARG cc_start: 0.5513 (mtm-85) cc_final: 0.5241 (ptm160) REVERT: Q 203 LYS cc_start: 0.5715 (tptp) cc_final: 0.5254 (tptp) REVERT: R 72 ASP cc_start: 0.8242 (m-30) cc_final: 0.7928 (m-30) REVERT: R 199 LEU cc_start: 0.7777 (OUTLIER) cc_final: 0.7466 (mm) REVERT: R 205 GLU cc_start: 0.7387 (tt0) cc_final: 0.6786 (mt-10) REVERT: R 224 ASP cc_start: 0.7826 (m-30) cc_final: 0.7378 (m-30) REVERT: R 228 ASN cc_start: 0.7408 (m-40) cc_final: 0.7016 (m-40) REVERT: R 234 ASP cc_start: 0.7184 (t70) cc_final: 0.6584 (t0) REVERT: R 236 GLU cc_start: 0.8126 (tt0) cc_final: 0.7588 (tm-30) REVERT: R 245 LYS cc_start: 0.8148 (tttp) cc_final: 0.7759 (mmtm) REVERT: R 280 LYS cc_start: 0.7727 (mttt) cc_final: 0.7389 (mmtm) REVERT: S 13 LYS cc_start: 0.8318 (mmtt) cc_final: 0.7258 (ttmt) REVERT: S 56 LYS cc_start: 0.7939 (tttp) cc_final: 0.7209 (tmtt) REVERT: S 82 VAL cc_start: 0.8478 (m) cc_final: 0.8251 (t) REVERT: S 98 LYS cc_start: 0.7716 (ttmt) cc_final: 0.7416 (tttp) REVERT: S 102 LEU cc_start: 0.8782 (tp) cc_final: 0.8554 (tp) REVERT: S 124 GLN cc_start: 0.7653 (mt0) cc_final: 0.7432 (mt0) REVERT: S 128 LYS cc_start: 0.8058 (mmtt) cc_final: 0.7755 (ttmm) REVERT: S 129 TYR cc_start: 0.8267 (m-80) cc_final: 0.7967 (m-80) REVERT: S 134 LYS cc_start: 0.7443 (mtpt) cc_final: 0.7023 (ttpp) REVERT: S 153 LYS cc_start: 0.7625 (mttm) cc_final: 0.7219 (mppt) REVERT: S 181 LYS cc_start: 0.8566 (mttt) cc_final: 0.7961 (tttm) REVERT: S 185 TYR cc_start: 0.8393 (p90) cc_final: 0.7824 (p90) REVERT: T 33 LEU cc_start: 0.7863 (mt) cc_final: 0.7607 (mm) REVERT: T 35 ASN cc_start: 0.6869 (t0) cc_final: 0.6626 (p0) REVERT: T 65 TYR cc_start: 0.7765 (t80) cc_final: 0.7500 (t80) REVERT: T 66 LYS cc_start: 0.7199 (mttt) cc_final: 0.6772 (mmtm) REVERT: T 96 LYS cc_start: 0.7621 (mttt) cc_final: 0.7270 (tttm) REVERT: T 103 ARG cc_start: 0.7553 (ttm110) cc_final: 0.7224 (ttp-110) REVERT: T 132 LYS cc_start: 0.7910 (mmtt) cc_final: 0.7195 (mtmm) REVERT: U 75 GLU cc_start: 0.7520 (tp30) cc_final: 0.7080 (tp30) REVERT: U 84 TYR cc_start: 0.8914 (m-80) cc_final: 0.8615 (m-10) REVERT: U 102 GLU cc_start: 0.8926 (mt-10) cc_final: 0.8709 (mt-10) REVERT: U 104 ARG cc_start: 0.8452 (ttt-90) cc_final: 0.8179 (ttt90) REVERT: U 105 ASP cc_start: 0.8212 (t0) cc_final: 0.7782 (t0) REVERT: U 150 GLN cc_start: 0.8083 (mt0) cc_final: 0.7717 (mt0) REVERT: U 163 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.8276 (mt) REVERT: U 169 GLU cc_start: 0.8640 (mt-10) cc_final: 0.8212 (mp0) REVERT: V 23 HIS cc_start: 0.8516 (m90) cc_final: 0.8245 (m-70) REVERT: V 31 TYR cc_start: 0.7629 (m-80) cc_final: 0.7160 (m-80) REVERT: V 46 ASP cc_start: 0.7579 (t0) cc_final: 0.7098 (t0) REVERT: V 84 ARG cc_start: 0.8286 (ptt-90) cc_final: 0.7966 (ptt90) REVERT: V 102 CYS cc_start: 0.7822 (OUTLIER) cc_final: 0.7456 (p) REVERT: V 119 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.6969 (mp0) REVERT: V 134 GLU cc_start: 0.7720 (mt-10) cc_final: 0.6892 (tm-30) REVERT: V 152 ILE cc_start: 0.8368 (OUTLIER) cc_final: 0.7836 (mm) REVERT: V 153 GLU cc_start: 0.8418 (pm20) cc_final: 0.8152 (mm-30) REVERT: W 39 MET cc_start: 0.7867 (mtt) cc_final: 0.7640 (mtp) REVERT: W 45 LYS cc_start: 0.8187 (tttm) cc_final: 0.7835 (mtpp) REVERT: W 46 LYS cc_start: 0.7328 (tppt) cc_final: 0.6971 (ttmm) REVERT: W 50 ASP cc_start: 0.7048 (m-30) cc_final: 0.6389 (m-30) REVERT: W 53 GLU cc_start: 0.7019 (mt-10) cc_final: 0.6535 (pt0) REVERT: W 75 GLU cc_start: 0.8608 (OUTLIER) cc_final: 0.8051 (mp0) REVERT: W 110 SER cc_start: 0.8674 (t) cc_final: 0.8398 (m) REVERT: W 123 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7689 (ptm160) REVERT: W 135 ARG cc_start: 0.7755 (ttm-80) cc_final: 0.7550 (mtp85) REVERT: X 88 TYR cc_start: 0.6686 (m-80) cc_final: 0.6235 (m-80) REVERT: X 91 TYR cc_start: 0.5245 (m-80) cc_final: 0.4987 (m-80) REVERT: Y 106 ASP cc_start: 0.7127 (OUTLIER) cc_final: 0.6761 (t70) REVERT: Y 121 MET cc_start: 0.7161 (tpp) cc_final: 0.6680 (mmp) REVERT: Y 130 LEU cc_start: 0.8426 (mt) cc_final: 0.8004 (mm) REVERT: Y 133 MET cc_start: 0.7422 (mmt) cc_final: 0.7185 (tpp) REVERT: Y 134 CYS cc_start: 0.8929 (p) cc_final: 0.8634 (p) REVERT: Y 162 ASN cc_start: 0.8946 (m-40) cc_final: 0.8737 (m110) REVERT: Z 5 LYS cc_start: 0.8232 (mtpt) cc_final: 0.7896 (mttt) REVERT: Z 8 SER cc_start: 0.7982 (p) cc_final: 0.7304 (t) REVERT: Z 28 LYS cc_start: 0.7671 (tttt) cc_final: 0.7356 (tptp) REVERT: Z 41 LYS cc_start: 0.6554 (mtpp) cc_final: 0.6021 (mttm) REVERT: Z 72 ILE cc_start: 0.8953 (OUTLIER) cc_final: 0.8361 (mp) REVERT: 0 51 LYS cc_start: 0.7804 (tppt) cc_final: 0.7483 (mmmt) REVERT: 0 60 GLN cc_start: 0.7778 (mm-40) cc_final: 0.7573 (mm-40) REVERT: 1 5 LEU cc_start: 0.7168 (OUTLIER) cc_final: 0.6955 (mp) REVERT: 1 13 ILE cc_start: 0.8051 (mm) cc_final: 0.7783 (mm) REVERT: 1 15 ASN cc_start: 0.8582 (m110) cc_final: 0.8091 (m-40) REVERT: 1 27 ASN cc_start: 0.7495 (t0) cc_final: 0.6771 (t0) REVERT: 1 47 GLU cc_start: 0.7018 (mm-30) cc_final: 0.6530 (tp30) REVERT: 1 48 LYS cc_start: 0.7829 (tptt) cc_final: 0.7090 (mttm) REVERT: 1 69 LYS cc_start: 0.7400 (ttpt) cc_final: 0.7126 (ttmt) REVERT: 1 86 GLN cc_start: 0.7469 (tt0) cc_final: 0.7202 (tt0) REVERT: 1 123 LEU cc_start: 0.7045 (mt) cc_final: 0.6160 (pp) REVERT: 2 28 LYS cc_start: 0.8445 (tppp) cc_final: 0.8177 (mmmm) REVERT: 2 79 GLN cc_start: 0.7998 (mt0) cc_final: 0.6911 (mp10) REVERT: 2 110 LYS cc_start: 0.8730 (ttpt) cc_final: 0.8102 (tppt) REVERT: 3 42 LYS cc_start: 0.6944 (OUTLIER) cc_final: 0.6169 (mttp) REVERT: 3 57 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.7695 (mm) REVERT: 3 70 GLN cc_start: 0.8499 (mt0) cc_final: 0.8088 (mm-40) REVERT: 3 72 TYR cc_start: 0.7435 (m-80) cc_final: 0.7015 (m-80) REVERT: 3 102 MET cc_start: 0.6535 (tpt) cc_final: 0.5752 (mmt) REVERT: 3 121 VAL cc_start: 0.7468 (t) cc_final: 0.6956 (m) REVERT: 4 22 LYS cc_start: 0.7018 (mttt) cc_final: 0.6229 (mmmm) REVERT: 4 30 MET cc_start: 0.8626 (ttp) cc_final: 0.8062 (ttp) REVERT: 4 32 ARG cc_start: 0.8273 (ptt90) cc_final: 0.7775 (mtm180) REVERT: 5 45 ILE cc_start: 0.6481 (mt) cc_final: 0.6169 (mt) REVERT: 5 63 GLU cc_start: 0.7637 (tm-30) cc_final: 0.7091 (mm-30) REVERT: 5 67 GLU cc_start: 0.8158 (tp30) cc_final: 0.7884 (tp30) REVERT: 5 73 GLU cc_start: 0.8304 (tt0) cc_final: 0.7608 (mm-30) REVERT: 5 80 LYS cc_start: 0.7251 (tttt) cc_final: 0.7002 (tptt) REVERT: 5 119 GLN cc_start: 0.8445 (mt0) cc_final: 0.7802 (mp10) REVERT: 5 167 LYS cc_start: 0.7537 (mtpt) cc_final: 0.7320 (pttt) REVERT: 5 183 SER cc_start: 0.8767 (t) cc_final: 0.8512 (p) REVERT: 5 195 GLU cc_start: 0.7593 (tp30) cc_final: 0.7197 (mp0) REVERT: 5 201 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8202 (mm) REVERT: 5 238 ARG cc_start: 0.7762 (ptp-170) cc_final: 0.7509 (ptm160) REVERT: 6 18 GLN cc_start: 0.7126 (tm-30) cc_final: 0.6871 (tm-30) REVERT: 6 30 ARG cc_start: 0.7293 (ttm110) cc_final: 0.6502 (ttm-80) REVERT: 6 33 CYS cc_start: 0.6895 (OUTLIER) cc_final: 0.6258 (m) REVERT: 6 45 VAL cc_start: 0.9065 (t) cc_final: 0.8839 (m) REVERT: 7 74 ASN cc_start: 0.8407 (p0) cc_final: 0.8157 (p0) REVERT: 7 85 ARG cc_start: 0.8163 (mtm-85) cc_final: 0.7859 (mtm-85) REVERT: 7 96 LYS cc_start: 0.6639 (mptt) cc_final: 0.6339 (mmmt) REVERT: 7 105 MET cc_start: 0.7688 (mtt) cc_final: 0.7398 (ptm) REVERT: 8 8 LYS cc_start: 0.7905 (mttt) cc_final: 0.7454 (mmtm) REVERT: 8 16 LYS cc_start: 0.8738 (mttt) cc_final: 0.8056 (mmpt) REVERT: 8 29 LYS cc_start: 0.8304 (mttt) cc_final: 0.7820 (mtmm) REVERT: 8 54 SER cc_start: 0.8264 (m) cc_final: 0.7958 (t) REVERT: 8 62 LYS cc_start: 0.8025 (mttt) cc_final: 0.7657 (ptmt) REVERT: 8 70 ASN cc_start: 0.8462 (OUTLIER) cc_final: 0.8182 (t0) REVERT: 8 99 ASN cc_start: 0.8358 (p0) cc_final: 0.7704 (p0) REVERT: 8 113 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8304 (tptp) REVERT: 8 120 ILE cc_start: 0.8751 (pt) cc_final: 0.8504 (pt) REVERT: 8 123 LYS cc_start: 0.8134 (tttp) cc_final: 0.7720 (tmtt) REVERT: a 7 TYR cc_start: 0.8700 (m-80) cc_final: 0.8343 (m-80) REVERT: a 18 ASN cc_start: 0.8560 (t0) cc_final: 0.7817 (t0) REVERT: a 43 LYS cc_start: 0.7236 (mttt) cc_final: 0.7019 (mttp) REVERT: a 55 LYS cc_start: 0.7491 (mttp) cc_final: 0.6994 (mmmm) REVERT: a 57 LEU cc_start: 0.8565 (mt) cc_final: 0.8270 (mm) REVERT: a 63 TYR cc_start: 0.7970 (t80) cc_final: 0.7649 (t80) REVERT: a 84 CYS cc_start: 0.6442 (m) cc_final: 0.6034 (m) REVERT: b 42 GLU cc_start: 0.7646 (mm-30) cc_final: 0.6966 (mp0) REVERT: b 50 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7873 (tp30) REVERT: b 75 ARG cc_start: 0.7596 (mtt180) cc_final: 0.7103 (tpt90) REVERT: b 88 LYS cc_start: 0.8263 (mttt) cc_final: 0.7965 (tptp) REVERT: b 99 LYS cc_start: 0.7419 (mttt) cc_final: 0.7128 (mmtm) REVERT: c 35 LYS cc_start: 0.7901 (mttt) cc_final: 0.7369 (mtmt) REVERT: c 46 LYS cc_start: 0.7893 (OUTLIER) cc_final: 0.7652 (mmtt) REVERT: c 82 THR cc_start: 0.8250 (t) cc_final: 0.7950 (t) REVERT: c 88 LYS cc_start: 0.8036 (mtpt) cc_final: 0.7619 (mptt) REVERT: d 5 ILE cc_start: 0.7954 (mm) cc_final: 0.7441 (mt) REVERT: d 29 LYS cc_start: 0.8474 (mttt) cc_final: 0.7814 (tmtt) REVERT: d 52 MET cc_start: 0.7547 (tpt) cc_final: 0.7120 (tpt) REVERT: d 74 ILE cc_start: 0.7420 (pt) cc_final: 0.6962 (pt) REVERT: e 21 ARG cc_start: 0.7835 (ptm160) cc_final: 0.7058 (ptm-80) REVERT: e 25 HIS cc_start: 0.8373 (p-80) cc_final: 0.8108 (p-80) REVERT: f 30 ARG cc_start: 0.8038 (mmm-85) cc_final: 0.7560 (ttm110) REVERT: f 36 ASN cc_start: 0.8004 (t0) cc_final: 0.7684 (t0) REVERT: f 44 GLN cc_start: 0.7632 (mt0) cc_final: 0.6891 (mm110) REVERT: h 16 THR cc_start: 0.8815 (p) cc_final: 0.8548 (p) REVERT: h 18 TYR cc_start: 0.7979 (m-80) cc_final: 0.7568 (m-80) REVERT: h 32 MET cc_start: 0.7554 (mmp) cc_final: 0.6483 (mtm) REVERT: h 62 ARG cc_start: 0.7805 (ttp-170) cc_final: 0.7475 (ttt180) REVERT: i 18 LYS cc_start: 0.7445 (mtmt) cc_final: 0.7047 (mtpt) REVERT: i 58 LYS cc_start: 0.6786 (tptt) cc_final: 0.6375 (mtmt) REVERT: i 91 GLU cc_start: 0.7010 (tp30) cc_final: 0.6697 (tt0) outliers start: 435 outliers final: 214 residues processed: 1948 average time/residue: 1.1457 time to fit residues: 3759.0625 Evaluate side-chains 1694 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1435 time to evaluate : 6.145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 15 ILE Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 116 LEU Chi-restraints excluded: chain D residue 157 THR Chi-restraints excluded: chain D residue 158 ILE Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain E residue 87 VAL Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 134 LEU Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain E residue 196 LEU Chi-restraints excluded: chain E residue 211 MET Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 241 ARG Chi-restraints excluded: chain E residue 253 HIS Chi-restraints excluded: chain E residue 292 SER Chi-restraints excluded: chain E residue 324 CYS Chi-restraints excluded: chain E residue 334 THR Chi-restraints excluded: chain E residue 367 PHE Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 39 SER Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain F residue 154 VAL Chi-restraints excluded: chain F residue 198 ASN Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 218 LYS Chi-restraints excluded: chain F residue 230 CYS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 246 ILE Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 262 VAL Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 283 ILE Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 341 LEU Chi-restraints excluded: chain F residue 369 GLN Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 80 LEU Chi-restraints excluded: chain G residue 97 SER Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain G residue 148 ILE Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 102 SER Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain I residue 29 ILE Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 55 GLU Chi-restraints excluded: chain I residue 72 CYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 111 ILE Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain J residue 172 ASN Chi-restraints excluded: chain J residue 234 VAL Chi-restraints excluded: chain J residue 259 MET Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 182 THR Chi-restraints excluded: chain L residue 20 HIS Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 136 ILE Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain L residue 157 LEU Chi-restraints excluded: chain L residue 188 THR Chi-restraints excluded: chain M residue 30 ASN Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 56 LEU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain N residue 25 VAL Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 68 VAL Chi-restraints excluded: chain N residue 69 ILE Chi-restraints excluded: chain N residue 77 LEU Chi-restraints excluded: chain N residue 101 VAL Chi-restraints excluded: chain N residue 113 LYS Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain N residue 131 VAL Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 12 ARG Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 73 ILE Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain P residue 17 ASP Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 166 THR Chi-restraints excluded: chain Q residue 20 SER Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 42 ASP Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 87 LEU Chi-restraints excluded: chain Q residue 88 ARG Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 137 SER Chi-restraints excluded: chain Q residue 143 ASN Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 88 ILE Chi-restraints excluded: chain R residue 110 LEU Chi-restraints excluded: chain R residue 152 ILE Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain R residue 156 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 169 CYS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain R residue 233 ASP Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 32 LEU Chi-restraints excluded: chain S residue 40 THR Chi-restraints excluded: chain S residue 73 ASN Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 80 VAL Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 146 THR Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 141 ILE Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 86 VAL Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 106 THR Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain U residue 163 LEU Chi-restraints excluded: chain V residue 69 THR Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 102 CYS Chi-restraints excluded: chain V residue 119 GLU Chi-restraints excluded: chain V residue 152 ILE Chi-restraints excluded: chain W residue 75 GLU Chi-restraints excluded: chain W residue 123 ARG Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 70 VAL Chi-restraints excluded: chain X residue 71 ASP Chi-restraints excluded: chain X residue 81 VAL Chi-restraints excluded: chain X residue 116 ILE Chi-restraints excluded: chain Y residue 106 ASP Chi-restraints excluded: chain Y residue 122 LYS Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 4 ASN Chi-restraints excluded: chain Z residue 10 SER Chi-restraints excluded: chain Z residue 42 TYR Chi-restraints excluded: chain Z residue 72 ILE Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 16 SER Chi-restraints excluded: chain 0 residue 29 ILE Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 1 residue 5 LEU Chi-restraints excluded: chain 1 residue 26 VAL Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 46 ILE Chi-restraints excluded: chain 1 residue 68 VAL Chi-restraints excluded: chain 1 residue 113 LYS Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 5 SER Chi-restraints excluded: chain 2 residue 38 VAL Chi-restraints excluded: chain 2 residue 89 VAL Chi-restraints excluded: chain 3 residue 11 THR Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 57 LEU Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 4 residue 56 GLU Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 44 LEU Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 93 VAL Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 101 VAL Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 132 THR Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 152 THR Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 176 ILE Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 224 ARG Chi-restraints excluded: chain 5 residue 250 ASN Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 33 CYS Chi-restraints excluded: chain 6 residue 46 ILE Chi-restraints excluded: chain 6 residue 66 SER Chi-restraints excluded: chain 6 residue 96 THR Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 8 residue 18 THR Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 70 ASN Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 93 CYS Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 85 VAL Chi-restraints excluded: chain 9 residue 95 VAL Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain b residue 15 VAL Chi-restraints excluded: chain b residue 50 GLU Chi-restraints excluded: chain b residue 52 THR Chi-restraints excluded: chain b residue 65 ILE Chi-restraints excluded: chain c residue 46 LYS Chi-restraints excluded: chain c residue 64 THR Chi-restraints excluded: chain c residue 73 LEU Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 56 ASP Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain f residue 9 LEU Chi-restraints excluded: chain f residue 15 CYS Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain i residue 37 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 855 optimal weight: 9.9990 chunk 651 optimal weight: 0.7980 chunk 449 optimal weight: 9.9990 chunk 95 optimal weight: 8.9990 chunk 413 optimal weight: 5.9990 chunk 581 optimal weight: 7.9990 chunk 869 optimal weight: 5.9990 chunk 920 optimal weight: 0.9990 chunk 454 optimal weight: 9.9990 chunk 823 optimal weight: 10.0000 chunk 247 optimal weight: 10.0000 overall best weight: 4.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 310 HIS F 94 ASN J 96 GLN J 225 GLN ** J 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN K 192 GLN L 24 ASN ** N 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 74 ASN ** O 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 15 GLN P 20 HIS P 86 HIS P 139 ASN P 154 ASN ** P 159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 197 GLN R 68 HIS S 34 ASN T 74 HIS T 90 GLN T 130 GLN U 12 ASN ** U 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 17 HIS V 56 ASN ** W 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 54 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 52 ASN 3 106 GLN 3 111 GLN 4 51 GLN 4 63 GLN 5 129 ASN ** 5 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 59 ASN a 6 HIS a 12 HIS b 98 GLN e 20 ASN e 43 HIS f 16 GLN ** f 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 46 GLN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7683 moved from start: 0.6484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.079 133935 Z= 0.312 Angle : 0.694 14.495 197022 Z= 0.355 Chirality : 0.041 0.339 24773 Planarity : 0.006 0.137 12011 Dihedral : 23.741 179.852 59529 Min Nonbonded Distance : 1.806 Molprobity Statistics. All-atom Clashscore : 12.99 Ramachandran Plot: Outliers : 0.57 % Allowed : 5.39 % Favored : 94.04 % Rotamer: Outliers : 7.68 % Allowed : 23.51 % Favored : 68.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.27 % 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: -0.23 (0.11), residues: 6124 helix: 1.77 (0.11), residues: 2219 sheet: -1.38 (0.17), residues: 849 loop : -1.26 (0.11), residues: 3056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP 5 242 HIS 0.066 0.002 HIS E 253 PHE 0.030 0.002 PHE 3 77 TYR 0.031 0.002 TYR S 58 ARG 0.024 0.001 ARG L 87 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1957 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 1536 time to evaluate : 6.221 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 17 LYS cc_start: 0.8093 (mttm) cc_final: 0.7706 (mtmm) REVERT: D 92 THR cc_start: 0.8529 (m) cc_final: 0.8234 (p) REVERT: D 149 ARG cc_start: 0.7531 (ttt180) cc_final: 0.6857 (ttp80) REVERT: D 204 MET cc_start: 0.8623 (mtt) cc_final: 0.8346 (mmm) REVERT: E 7 GLU cc_start: 0.6809 (mp0) cc_final: 0.6369 (mp0) REVERT: E 56 ILE cc_start: 0.8278 (OUTLIER) cc_final: 0.8070 (mp) REVERT: E 69 LYS cc_start: 0.8017 (mptt) cc_final: 0.7770 (mmmt) REVERT: E 70 LYS cc_start: 0.6878 (ttmt) cc_final: 0.6646 (mmtp) REVERT: E 150 LYS cc_start: 0.6956 (mttt) cc_final: 0.6260 (mttt) REVERT: E 181 ASN cc_start: 0.8195 (m-40) cc_final: 0.7809 (m-40) REVERT: E 209 ASN cc_start: 0.7823 (m-40) cc_final: 0.6614 (m110) REVERT: E 253 HIS cc_start: 0.8327 (OUTLIER) cc_final: 0.7764 (m-70) REVERT: E 299 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7389 (pt0) REVERT: E 301 LYS cc_start: 0.8050 (mttt) cc_final: 0.7663 (mtmt) REVERT: E 322 LYS cc_start: 0.8462 (tttt) cc_final: 0.8208 (tttp) REVERT: E 350 GLN cc_start: 0.6873 (mt0) cc_final: 0.6288 (tp40) REVERT: E 377 TYR cc_start: 0.8139 (m-80) cc_final: 0.7849 (m-10) REVERT: F 7 VAL cc_start: 0.8933 (OUTLIER) cc_final: 0.8708 (p) REVERT: F 33 ARG cc_start: 0.8034 (OUTLIER) cc_final: 0.5985 (mtm110) REVERT: F 41 TYR cc_start: 0.8534 (t80) cc_final: 0.8237 (t80) REVERT: F 48 ARG cc_start: 0.7949 (mtp-110) cc_final: 0.7451 (ttm110) REVERT: F 106 LYS cc_start: 0.8104 (mmmt) cc_final: 0.7537 (mmtm) REVERT: F 119 GLU cc_start: 0.8049 (mt-10) cc_final: 0.7803 (mt-10) REVERT: F 174 LEU cc_start: 0.7556 (OUTLIER) cc_final: 0.7345 (mp) REVERT: F 181 ASN cc_start: 0.7866 (t0) cc_final: 0.7517 (t0) REVERT: F 185 LYS cc_start: 0.7846 (tptt) cc_final: 0.7584 (mttp) REVERT: F 218 LYS cc_start: 0.6878 (OUTLIER) cc_final: 0.6355 (mmmt) REVERT: F 271 LYS cc_start: 0.6865 (tptt) cc_final: 0.6129 (tppt) REVERT: F 291 ARG cc_start: 0.7310 (ttm170) cc_final: 0.7051 (mtm110) REVERT: F 328 LEU cc_start: 0.8527 (tp) cc_final: 0.7912 (mm) REVERT: F 358 ARG cc_start: 0.7469 (mtt180) cc_final: 0.7139 (mtm110) REVERT: F 365 LYS cc_start: 0.6149 (mttt) cc_final: 0.5325 (tppt) REVERT: F 370 LYS cc_start: 0.7781 (mttt) cc_final: 0.7431 (ttpp) REVERT: F 373 HIS cc_start: 0.7235 (m-70) cc_final: 0.6297 (m90) REVERT: G 25 GLU cc_start: 0.5130 (OUTLIER) cc_final: 0.4781 (tm-30) REVERT: G 71 VAL cc_start: 0.7555 (m) cc_final: 0.7256 (p) REVERT: G 74 LYS cc_start: 0.7626 (mmmt) cc_final: 0.7056 (mtpt) REVERT: G 81 GLU cc_start: 0.7624 (tp30) cc_final: 0.6496 (tt0) REVERT: G 136 TYR cc_start: 0.8352 (t80) cc_final: 0.7848 (t80) REVERT: G 147 LYS cc_start: 0.8192 (mmtt) cc_final: 0.7385 (ttpp) REVERT: G 161 LYS cc_start: 0.7301 (tptt) cc_final: 0.6906 (mttp) REVERT: H 8 GLN cc_start: 0.8425 (tp40) cc_final: 0.8170 (tp40) REVERT: H 79 MET cc_start: 0.8345 (mtp) cc_final: 0.8125 (mtp) REVERT: H 108 ASN cc_start: 0.7662 (m110) cc_final: 0.6941 (m-40) REVERT: H 109 THR cc_start: 0.7264 (OUTLIER) cc_final: 0.6983 (t) REVERT: H 110 ARG cc_start: 0.7054 (mtp85) cc_final: 0.6703 (ttm110) REVERT: H 120 LYS cc_start: 0.7304 (mmtp) cc_final: 0.7010 (mptt) REVERT: H 133 ILE cc_start: 0.8946 (mt) cc_final: 0.8586 (mt) REVERT: H 149 ASP cc_start: 0.6903 (t0) cc_final: 0.6515 (t0) REVERT: H 173 LYS cc_start: 0.8087 (tptt) cc_final: 0.7326 (tptp) REVERT: H 175 LEU cc_start: 0.8052 (OUTLIER) cc_final: 0.7790 (mt) REVERT: I 29 ILE cc_start: 0.7823 (OUTLIER) cc_final: 0.7605 (pt) REVERT: I 52 LYS cc_start: 0.8342 (mtmt) cc_final: 0.7842 (mptt) REVERT: I 96 LEU cc_start: 0.7980 (OUTLIER) cc_final: 0.7547 (tp) REVERT: I 132 ASP cc_start: 0.7175 (t0) cc_final: 0.6967 (t0) REVERT: I 159 MET cc_start: 0.6882 (tpp) cc_final: 0.6619 (tpp) REVERT: I 161 ASN cc_start: 0.7207 (m-40) cc_final: 0.6790 (p0) REVERT: I 170 ARG cc_start: 0.7513 (mtp-110) cc_final: 0.7294 (mtp180) REVERT: I 195 LEU cc_start: 0.8116 (mm) cc_final: 0.7708 (mm) REVERT: I 218 LYS cc_start: 0.6660 (mttt) cc_final: 0.6112 (mtpt) REVERT: I 220 LYS cc_start: 0.7234 (mttt) cc_final: 0.6209 (tmtt) REVERT: J 70 LYS cc_start: 0.7797 (tttt) cc_final: 0.7160 (ttpt) REVERT: J 75 ILE cc_start: 0.7532 (OUTLIER) cc_final: 0.7314 (pp) REVERT: J 81 LYS cc_start: 0.7443 (tmtp) cc_final: 0.7231 (ttmt) REVERT: J 86 GLN cc_start: 0.7847 (mt0) cc_final: 0.7510 (mt0) REVERT: J 87 ARG cc_start: 0.8112 (OUTLIER) cc_final: 0.7898 (tpp80) REVERT: J 97 PHE cc_start: 0.8106 (OUTLIER) cc_final: 0.7343 (t80) REVERT: J 158 LYS cc_start: 0.7464 (tttt) cc_final: 0.7166 (tptt) REVERT: J 213 THR cc_start: 0.8999 (m) cc_final: 0.8463 (p) REVERT: J 225 GLN cc_start: 0.7291 (tp40) cc_final: 0.7045 (tp-100) REVERT: J 231 PHE cc_start: 0.6781 (OUTLIER) cc_final: 0.6182 (t80) REVERT: J 247 ARG cc_start: 0.7009 (mmp-170) cc_final: 0.6763 (ttm110) REVERT: J 259 MET cc_start: 0.6852 (OUTLIER) cc_final: 0.6146 (ttp) REVERT: K 10 CYS cc_start: 0.9196 (m) cc_final: 0.8694 (m) REVERT: K 60 ARG cc_start: 0.8007 (ptp90) cc_final: 0.7101 (ptt180) REVERT: K 77 LYS cc_start: 0.7466 (mmmt) cc_final: 0.7264 (mmtt) REVERT: K 144 VAL cc_start: 0.8632 (t) cc_final: 0.8410 (m) REVERT: K 156 GLU cc_start: 0.6916 (tp30) cc_final: 0.6562 (tp30) REVERT: K 161 GLN cc_start: 0.6969 (mm-40) cc_final: 0.6678 (mm110) REVERT: K 172 ASN cc_start: 0.5994 (m-40) cc_final: 0.5790 (m-40) REVERT: K 176 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7679 (mm-30) REVERT: K 177 LYS cc_start: 0.6665 (ttmp) cc_final: 0.6189 (tmtt) REVERT: K 179 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7816 (mm-30) REVERT: K 183 GLU cc_start: 0.7429 (tt0) cc_final: 0.6713 (tm-30) REVERT: L 10 ASN cc_start: 0.7985 (t0) cc_final: 0.7686 (t0) REVERT: L 78 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7386 (mt-10) REVERT: L 97 ASP cc_start: 0.8844 (t0) cc_final: 0.8384 (t70) REVERT: L 105 GLU cc_start: 0.6912 (mp0) cc_final: 0.6084 (tt0) REVERT: L 149 LYS cc_start: 0.6863 (mttt) cc_final: 0.6639 (pttm) REVERT: L 162 LYS cc_start: 0.6877 (mttt) cc_final: 0.6661 (mmmt) REVERT: M 71 LEU cc_start: 0.7871 (mt) cc_final: 0.7492 (mp) REVERT: M 94 TYR cc_start: 0.8952 (m-80) cc_final: 0.8574 (m-80) REVERT: M 96 TYR cc_start: 0.8717 (p90) cc_final: 0.8055 (p90) REVERT: M 123 GLU cc_start: 0.7437 (OUTLIER) cc_final: 0.7127 (mp0) REVERT: N 31 CYS cc_start: 0.8547 (t) cc_final: 0.8233 (t) REVERT: N 43 CYS cc_start: 0.8643 (p) cc_final: 0.7857 (p) REVERT: N 67 MET cc_start: 0.8240 (OUTLIER) cc_final: 0.7104 (pp-130) REVERT: N 102 LEU cc_start: 0.6838 (OUTLIER) cc_final: 0.6468 (tp) REVERT: N 103 GLU cc_start: 0.6919 (mp0) cc_final: 0.6599 (mp0) REVERT: N 113 LYS cc_start: 0.7820 (OUTLIER) cc_final: 0.7599 (ptmt) REVERT: N 124 THR cc_start: 0.8570 (m) cc_final: 0.8030 (p) REVERT: N 127 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7624 (mt-10) REVERT: O 73 ILE cc_start: 0.8320 (OUTLIER) cc_final: 0.7971 (tt) REVERT: O 77 LYS cc_start: 0.7933 (mttm) cc_final: 0.7609 (mttt) REVERT: O 88 LYS cc_start: 0.7704 (mmtp) cc_final: 0.7172 (pttt) REVERT: P 22 LEU cc_start: 0.8819 (mt) cc_final: 0.8463 (mp) REVERT: P 76 LYS cc_start: 0.8163 (mmmm) cc_final: 0.7502 (mmtt) REVERT: P 137 ASP cc_start: 0.8545 (t0) cc_final: 0.8257 (t0) REVERT: P 172 TYR cc_start: 0.9044 (p90) cc_final: 0.8840 (p90) REVERT: P 182 SER cc_start: 0.8412 (m) cc_final: 0.7950 (t) REVERT: Q 17 TYR cc_start: 0.8704 (t80) cc_final: 0.7734 (t80) REVERT: Q 30 LYS cc_start: 0.8321 (tttm) cc_final: 0.7814 (tptt) REVERT: Q 36 MET cc_start: 0.7666 (ptm) cc_final: 0.7445 (ptm) REVERT: Q 58 GLU cc_start: 0.8102 (pt0) cc_final: 0.7828 (pt0) REVERT: Q 66 GLU cc_start: 0.8669 (tp30) cc_final: 0.8157 (tp30) REVERT: Q 70 ILE cc_start: 0.7990 (OUTLIER) cc_final: 0.7630 (mt) REVERT: Q 82 LYS cc_start: 0.8720 (pttt) cc_final: 0.8127 (tmtt) REVERT: Q 181 TYR cc_start: 0.7861 (t80) cc_final: 0.7604 (t80) REVERT: Q 189 ARG cc_start: 0.6965 (mtp85) cc_final: 0.6446 (ttt180) REVERT: Q 201 ARG cc_start: 0.5662 (mtm-85) cc_final: 0.5315 (ptm160) REVERT: Q 203 LYS cc_start: 0.6160 (tptp) cc_final: 0.5503 (tptp) REVERT: R 23 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8303 (tpt170) REVERT: R 72 ASP cc_start: 0.8392 (m-30) cc_final: 0.8116 (m-30) REVERT: R 124 LYS cc_start: 0.7068 (mttt) cc_final: 0.6531 (mmtt) REVERT: R 199 LEU cc_start: 0.7778 (OUTLIER) cc_final: 0.7440 (mm) REVERT: R 205 GLU cc_start: 0.7381 (tt0) cc_final: 0.6808 (mt-10) REVERT: R 224 ASP cc_start: 0.7613 (m-30) cc_final: 0.7240 (m-30) REVERT: R 228 ASN cc_start: 0.7563 (m-40) cc_final: 0.7201 (m-40) REVERT: R 236 GLU cc_start: 0.7973 (tt0) cc_final: 0.7446 (tm-30) REVERT: R 245 LYS cc_start: 0.8172 (tttp) cc_final: 0.7714 (mmtt) REVERT: R 280 LYS cc_start: 0.7747 (mttt) cc_final: 0.7191 (mmtm) REVERT: S 58 TYR cc_start: 0.8121 (m-80) cc_final: 0.7917 (m-80) REVERT: S 82 VAL cc_start: 0.8514 (m) cc_final: 0.8279 (t) REVERT: S 85 ILE cc_start: 0.8264 (pt) cc_final: 0.8033 (pt) REVERT: S 88 ASP cc_start: 0.8312 (t0) cc_final: 0.7741 (t0) REVERT: S 98 LYS cc_start: 0.7672 (ttmt) cc_final: 0.7471 (tttp) REVERT: S 102 LEU cc_start: 0.8813 (tp) cc_final: 0.8583 (tp) REVERT: S 118 GLU cc_start: 0.7708 (mp0) cc_final: 0.7079 (mm-30) REVERT: S 124 GLN cc_start: 0.7466 (mt0) cc_final: 0.7226 (mt0) REVERT: S 128 LYS cc_start: 0.8116 (mmtt) cc_final: 0.7764 (ttmm) REVERT: S 129 TYR cc_start: 0.8608 (m-80) cc_final: 0.8313 (m-80) REVERT: S 153 LYS cc_start: 0.7779 (mttm) cc_final: 0.7404 (mppt) REVERT: S 181 LYS cc_start: 0.8621 (mttt) cc_final: 0.7964 (tttm) REVERT: S 182 SER cc_start: 0.8911 (t) cc_final: 0.8430 (m) REVERT: T 35 ASN cc_start: 0.7329 (t0) cc_final: 0.6984 (p0) REVERT: T 66 LYS cc_start: 0.7240 (mttt) cc_final: 0.6654 (mmtm) REVERT: T 103 ARG cc_start: 0.7459 (ttm110) cc_final: 0.7248 (ttp-110) REVERT: T 132 LYS cc_start: 0.7902 (mmtt) cc_final: 0.7330 (mtmm) REVERT: T 135 ARG cc_start: 0.7306 (ptm-80) cc_final: 0.6671 (ptp-170) REVERT: U 66 GLU cc_start: 0.8341 (pm20) cc_final: 0.8102 (pm20) REVERT: U 102 GLU cc_start: 0.8953 (mt-10) cc_final: 0.8601 (mt-10) REVERT: U 150 GLN cc_start: 0.8017 (mt0) cc_final: 0.7691 (mt0) REVERT: U 169 GLU cc_start: 0.8659 (mt-10) cc_final: 0.8080 (mp0) REVERT: V 31 TYR cc_start: 0.7917 (m-80) cc_final: 0.7602 (m-80) REVERT: V 84 ARG cc_start: 0.8363 (ptt-90) cc_final: 0.8100 (ptt90) REVERT: V 119 GLU cc_start: 0.6988 (OUTLIER) cc_final: 0.6611 (mp0) REVERT: V 134 GLU cc_start: 0.7764 (mt-10) cc_final: 0.6817 (tm-30) REVERT: V 152 ILE cc_start: 0.8608 (OUTLIER) cc_final: 0.8150 (mm) REVERT: W 14 CYS cc_start: 0.7463 (m) cc_final: 0.7239 (p) REVERT: W 45 LYS cc_start: 0.8076 (OUTLIER) cc_final: 0.7876 (mtpp) REVERT: W 46 LYS cc_start: 0.7437 (tppt) cc_final: 0.6991 (ttmm) REVERT: W 50 ASP cc_start: 0.7144 (m-30) cc_final: 0.6466 (m-30) REVERT: W 53 GLU cc_start: 0.7159 (mt-10) cc_final: 0.6721 (pt0) REVERT: W 75 GLU cc_start: 0.8576 (OUTLIER) cc_final: 0.8011 (mp0) REVERT: W 80 GLN cc_start: 0.8804 (mt0) cc_final: 0.8514 (mt0) REVERT: W 88 CYS cc_start: 0.8573 (m) cc_final: 0.8334 (m) REVERT: W 110 SER cc_start: 0.8559 (t) cc_final: 0.8350 (m) REVERT: W 123 ARG cc_start: 0.7774 (OUTLIER) cc_final: 0.7403 (ptm160) REVERT: W 135 ARG cc_start: 0.8132 (ttm-80) cc_final: 0.7213 (mtp180) REVERT: X 73 LYS cc_start: 0.6669 (tptm) cc_final: 0.6232 (tptm) REVERT: X 88 TYR cc_start: 0.6508 (m-80) cc_final: 0.6055 (m-80) REVERT: X 91 TYR cc_start: 0.5640 (m-80) cc_final: 0.5073 (m-80) REVERT: X 113 MET cc_start: 0.5701 (tmm) cc_final: 0.5459 (tmm) REVERT: Y 93 CYS cc_start: 0.7139 (p) cc_final: 0.6920 (p) REVERT: Y 106 ASP cc_start: 0.7147 (OUTLIER) cc_final: 0.6550 (t0) REVERT: Y 107 LYS cc_start: 0.6362 (OUTLIER) cc_final: 0.6066 (ptpp) REVERT: Y 121 MET cc_start: 0.7231 (tpp) cc_final: 0.6760 (mmp) REVERT: Y 134 CYS cc_start: 0.8895 (p) cc_final: 0.8571 (p) REVERT: Z 5 LYS cc_start: 0.8082 (mtpt) cc_final: 0.7646 (mttt) REVERT: Z 8 SER cc_start: 0.8022 (p) cc_final: 0.7774 (t) REVERT: Z 28 LYS cc_start: 0.7814 (tttt) cc_final: 0.7495 (tptp) REVERT: Z 41 LYS cc_start: 0.6816 (mtpp) cc_final: 0.6487 (mttm) REVERT: Z 113 ASN cc_start: 0.6938 (OUTLIER) cc_final: 0.6692 (m-40) REVERT: 0 19 ARG cc_start: 0.7804 (mmp80) cc_final: 0.7466 (mmm160) REVERT: 0 51 LYS cc_start: 0.8202 (tppt) cc_final: 0.7921 (mmmt) REVERT: 0 67 LYS cc_start: 0.8007 (mtmp) cc_final: 0.7654 (ptmm) REVERT: 1 13 ILE cc_start: 0.7917 (mm) cc_final: 0.7667 (mm) REVERT: 1 18 ARG cc_start: 0.7557 (mmt180) cc_final: 0.7190 (mmt90) REVERT: 1 27 ASN cc_start: 0.7468 (t0) cc_final: 0.6741 (t0) REVERT: 1 28 THR cc_start: 0.8026 (OUTLIER) cc_final: 0.7718 (t) REVERT: 1 30 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7411 (tm-30) REVERT: 1 47 GLU cc_start: 0.7159 (mm-30) cc_final: 0.6739 (tp30) REVERT: 1 48 LYS cc_start: 0.7850 (tptt) cc_final: 0.7125 (mttt) REVERT: 1 69 LYS cc_start: 0.8126 (ttpt) cc_final: 0.7685 (tppp) REVERT: 1 73 LYS cc_start: 0.7208 (OUTLIER) cc_final: 0.6385 (ptmm) REVERT: 2 6 ASN cc_start: 0.7901 (m-40) cc_final: 0.7671 (m-40) REVERT: 2 24 LYS cc_start: 0.7375 (tttp) cc_final: 0.7109 (ttpt) REVERT: 2 32 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.7916 (tt) REVERT: 2 79 GLN cc_start: 0.8094 (mt0) cc_final: 0.6821 (mp10) REVERT: 2 110 LYS cc_start: 0.8814 (ttpt) cc_final: 0.8393 (tppt) REVERT: 3 31 LEU cc_start: 0.8143 (OUTLIER) cc_final: 0.7919 (mt) REVERT: 3 32 ARG cc_start: 0.7519 (mtt180) cc_final: 0.7140 (mtt90) REVERT: 3 42 LYS cc_start: 0.7210 (OUTLIER) cc_final: 0.6506 (mttp) REVERT: 3 53 VAL cc_start: 0.7892 (t) cc_final: 0.7618 (t) REVERT: 3 57 LEU cc_start: 0.8471 (OUTLIER) cc_final: 0.7917 (mt) REVERT: 3 72 TYR cc_start: 0.7584 (m-80) cc_final: 0.7350 (m-80) REVERT: 3 121 VAL cc_start: 0.7572 (t) cc_final: 0.7067 (m) REVERT: 4 22 LYS cc_start: 0.7347 (mttt) cc_final: 0.6486 (mmmm) REVERT: 4 30 MET cc_start: 0.8653 (ttp) cc_final: 0.8024 (ttp) REVERT: 4 32 ARG cc_start: 0.8228 (ptt90) cc_final: 0.7899 (mtm180) REVERT: 5 45 ILE cc_start: 0.6690 (mt) cc_final: 0.6353 (mt) REVERT: 5 61 GLU cc_start: 0.7130 (mm-30) cc_final: 0.6823 (mm-30) REVERT: 5 63 GLU cc_start: 0.7782 (tm-30) cc_final: 0.7137 (mm-30) REVERT: 5 73 GLU cc_start: 0.8332 (tt0) cc_final: 0.7594 (mm-30) REVERT: 5 84 PHE cc_start: 0.8217 (m-80) cc_final: 0.7930 (m-80) REVERT: 5 119 GLN cc_start: 0.8415 (mt0) cc_final: 0.7785 (mp10) REVERT: 5 183 SER cc_start: 0.9114 (t) cc_final: 0.8846 (p) REVERT: 5 195 GLU cc_start: 0.7704 (tp30) cc_final: 0.7222 (mp0) REVERT: 5 197 MET cc_start: 0.8510 (mtp) cc_final: 0.8124 (mtp) REVERT: 5 201 LEU cc_start: 0.8480 (OUTLIER) cc_final: 0.8195 (mm) REVERT: 6 22 LYS cc_start: 0.7921 (mtmt) cc_final: 0.7604 (mmmm) REVERT: 6 27 GLN cc_start: 0.7516 (mt0) cc_final: 0.7139 (mp10) REVERT: 6 28 PHE cc_start: 0.8054 (OUTLIER) cc_final: 0.6739 (p90) REVERT: 6 30 ARG cc_start: 0.7766 (ttm110) cc_final: 0.6884 (ttt90) REVERT: 6 31 LYS cc_start: 0.8173 (mtpt) cc_final: 0.7511 (mtpp) REVERT: 6 32 SER cc_start: 0.6903 (p) cc_final: 0.6474 (p) REVERT: 6 33 CYS cc_start: 0.6726 (t) cc_final: 0.5945 (m) REVERT: 6 43 LYS cc_start: 0.6553 (ttpt) cc_final: 0.6297 (ptmt) REVERT: 6 45 VAL cc_start: 0.9050 (t) cc_final: 0.8745 (m) REVERT: 7 36 LYS cc_start: 0.7508 (OUTLIER) cc_final: 0.7124 (tppt) REVERT: 7 74 ASN cc_start: 0.8419 (p0) cc_final: 0.8192 (p0) REVERT: 7 96 LYS cc_start: 0.6872 (mptt) cc_final: 0.6468 (mmmt) REVERT: 7 105 MET cc_start: 0.7871 (mtt) cc_final: 0.7507 (ptm) REVERT: 8 4 LYS cc_start: 0.6980 (ttpp) cc_final: 0.6671 (mtpp) REVERT: 8 8 LYS cc_start: 0.7989 (mttt) cc_final: 0.7611 (mmtm) REVERT: 8 16 LYS cc_start: 0.8774 (mttt) cc_final: 0.8109 (mmpt) REVERT: 8 29 LYS cc_start: 0.8367 (mttt) cc_final: 0.7786 (mtmm) REVERT: 8 70 ASN cc_start: 0.8537 (m-40) cc_final: 0.8274 (t0) REVERT: 8 113 LYS cc_start: 0.9004 (OUTLIER) cc_final: 0.8391 (tptp) REVERT: 8 123 LYS cc_start: 0.8145 (tttp) cc_final: 0.7803 (tmtt) REVERT: 9 90 LYS cc_start: 0.7703 (mmtt) cc_final: 0.7464 (mmtt) REVERT: 9 130 ARG cc_start: 0.8381 (ttm-80) cc_final: 0.8100 (ttm-80) REVERT: a 55 LYS cc_start: 0.7702 (mttp) cc_final: 0.7213 (mmmm) REVERT: a 57 LEU cc_start: 0.8608 (mt) cc_final: 0.8283 (mm) REVERT: a 69 ASN cc_start: 0.8605 (m-40) cc_final: 0.8346 (m110) REVERT: a 84 CYS cc_start: 0.6483 (m) cc_final: 0.6112 (m) REVERT: b 42 GLU cc_start: 0.7592 (mm-30) cc_final: 0.6920 (mp0) REVERT: b 75 ARG cc_start: 0.7868 (mtt180) cc_final: 0.7357 (tpt90) REVERT: b 99 LYS cc_start: 0.7657 (mttt) cc_final: 0.7345 (mmtm) REVERT: c 35 LYS cc_start: 0.7943 (mttt) cc_final: 0.7355 (mtpt) REVERT: c 46 LYS cc_start: 0.7233 (OUTLIER) cc_final: 0.6920 (mmtt) REVERT: c 88 LYS cc_start: 0.8011 (mtpt) cc_final: 0.7384 (mptt) REVERT: d 29 LYS cc_start: 0.8428 (mttt) cc_final: 0.7802 (tmtt) REVERT: e 19 GLN cc_start: 0.7337 (mt0) cc_final: 0.7013 (mt0) REVERT: e 21 ARG cc_start: 0.7925 (ptm160) cc_final: 0.7038 (ptm-80) REVERT: e 25 HIS cc_start: 0.8091 (p-80) cc_final: 0.7792 (p-80) REVERT: f 13 TYR cc_start: 0.7490 (OUTLIER) cc_final: 0.7261 (m-80) REVERT: f 16 GLN cc_start: 0.7731 (mt0) cc_final: 0.7117 (mt0) REVERT: f 30 ARG cc_start: 0.8108 (mmm-85) cc_final: 0.7748 (ttm110) REVERT: f 44 GLN cc_start: 0.7714 (mt0) cc_final: 0.7017 (mm110) REVERT: g 3 HIS cc_start: 0.6591 (OUTLIER) cc_final: 0.5926 (p90) REVERT: g 9 LYS cc_start: 0.7825 (tptp) cc_final: 0.7506 (tttp) REVERT: h 14 TYR cc_start: 0.8592 (m-80) cc_final: 0.7564 (m-80) REVERT: h 18 TYR cc_start: 0.8099 (m-80) cc_final: 0.7707 (m-80) REVERT: h 32 MET cc_start: 0.7502 (mmp) cc_final: 0.6657 (mtm) REVERT: i 18 LYS cc_start: 0.7375 (mtmt) cc_final: 0.6937 (mtpt) REVERT: i 31 LYS cc_start: 0.8185 (mttt) cc_final: 0.7879 (mmtm) REVERT: i 58 LYS cc_start: 0.6947 (tptt) cc_final: 0.6479 (mtmt) outliers start: 421 outliers final: 274 residues processed: 1796 average time/residue: 1.1856 time to fit residues: 3598.1453 Evaluate side-chains 1738 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 1418 time to evaluate : 6.192 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 41 ILE Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 56 ILE Chi-restraints excluded: chain E residue 73 VAL Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 110 VAL Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain E residue 159 CYS Chi-restraints excluded: chain E residue 196 LEU Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 253 HIS Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 324 CYS Chi-restraints excluded: chain F residue 7 VAL Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 39 SER Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 154 VAL Chi-restraints excluded: chain F residue 164 THR Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 180 VAL Chi-restraints excluded: chain F residue 193 LYS Chi-restraints excluded: chain F residue 198 ASN Chi-restraints excluded: chain F residue 218 LYS Chi-restraints excluded: chain F residue 230 CYS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 246 ILE Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 272 VAL Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 282 SER Chi-restraints excluded: chain F residue 283 ILE Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 341 LEU Chi-restraints excluded: chain F residue 343 MET Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 28 ASP Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 80 LEU Chi-restraints excluded: chain G residue 97 SER Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain G residue 148 ILE Chi-restraints excluded: chain H residue 26 THR Chi-restraints excluded: chain H residue 28 SER Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 102 SER Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 178 ILE Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 27 LYS Chi-restraints excluded: chain I residue 29 ILE Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 72 CYS Chi-restraints excluded: chain I residue 82 LEU Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain I residue 204 LEU Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 79 ARG Chi-restraints excluded: chain J residue 87 ARG Chi-restraints excluded: chain J residue 94 ILE Chi-restraints excluded: chain J residue 97 PHE Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain J residue 172 ASN Chi-restraints excluded: chain J residue 231 PHE Chi-restraints excluded: chain J residue 234 VAL Chi-restraints excluded: chain J residue 259 MET Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 151 LEU Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain K residue 182 THR Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 11 VAL Chi-restraints excluded: chain L residue 20 HIS Chi-restraints excluded: chain L residue 21 VAL Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 129 LYS Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 26 ASN Chi-restraints excluded: chain M residue 30 ASN Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 131 LEU Chi-restraints excluded: chain M residue 133 SER Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 68 VAL Chi-restraints excluded: chain N residue 69 ILE Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 113 LYS Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 73 ILE Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 197 GLN Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 42 ASP Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 87 LEU Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 137 SER Chi-restraints excluded: chain Q residue 143 ASN Chi-restraints excluded: chain R residue 23 ARG Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 88 ILE Chi-restraints excluded: chain R residue 110 LEU Chi-restraints excluded: chain R residue 152 ILE Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain R residue 156 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 169 CYS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 32 LEU Chi-restraints excluded: chain S residue 40 THR Chi-restraints excluded: chain S residue 74 HIS Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 80 VAL Chi-restraints excluded: chain S residue 84 SER Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 100 CYS Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 146 THR Chi-restraints excluded: chain T residue 16 CYS Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 25 THR Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 91 ASP Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 48 THR Chi-restraints excluded: chain V residue 65 ILE Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 119 GLU Chi-restraints excluded: chain V residue 151 THR Chi-restraints excluded: chain V residue 152 ILE Chi-restraints excluded: chain W residue 22 LEU Chi-restraints excluded: chain W residue 42 LEU Chi-restraints excluded: chain W residue 45 LYS Chi-restraints excluded: chain W residue 75 GLU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 123 ARG Chi-restraints excluded: chain W residue 141 SER Chi-restraints excluded: chain X residue 43 VAL Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 81 VAL Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 94 VAL Chi-restraints excluded: chain X residue 99 SER Chi-restraints excluded: chain X residue 116 ILE Chi-restraints excluded: chain Y residue 106 ASP Chi-restraints excluded: chain Y residue 107 LYS Chi-restraints excluded: chain Y residue 108 TYR Chi-restraints excluded: chain Y residue 115 LEU Chi-restraints excluded: chain Y residue 122 LYS Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 163 THR Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 4 ASN Chi-restraints excluded: chain Z residue 38 LEU Chi-restraints excluded: chain Z residue 62 ASN Chi-restraints excluded: chain Z residue 90 ASN Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 16 SER Chi-restraints excluded: chain 0 residue 32 ASP Chi-restraints excluded: chain 0 residue 35 VAL Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 43 VAL Chi-restraints excluded: chain 1 residue 46 ILE Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 74 CYS Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 32 LEU Chi-restraints excluded: chain 2 residue 38 VAL Chi-restraints excluded: chain 2 residue 67 SER Chi-restraints excluded: chain 3 residue 11 THR Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 57 LEU Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 129 ASN Chi-restraints excluded: chain 5 residue 132 THR Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 156 LEU Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 176 ILE Chi-restraints excluded: chain 5 residue 196 ASP Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 5 residue 224 ARG Chi-restraints excluded: chain 6 residue 17 LEU Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 46 ILE Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 6 residue 91 SER Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 36 LYS Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 8 residue 18 THR Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 76 VAL Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 8 residue 117 VAL Chi-restraints excluded: chain 8 residue 118 SER Chi-restraints excluded: chain 9 residue 45 VAL Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 85 VAL Chi-restraints excluded: chain 9 residue 95 VAL Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 120 THR Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain b residue 52 THR Chi-restraints excluded: chain b residue 55 SER Chi-restraints excluded: chain b residue 65 ILE Chi-restraints excluded: chain b residue 98 GLN Chi-restraints excluded: chain c residue 10 SER Chi-restraints excluded: chain c residue 46 LYS Chi-restraints excluded: chain c residue 73 LEU Chi-restraints excluded: chain d residue 11 PHE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 56 ASP Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain f residue 13 TYR Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain g residue 3 HIS Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 60 CYS Chi-restraints excluded: chain h residue 64 VAL Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 64 THR Chi-restraints excluded: chain i residue 87 CYS Chi-restraints excluded: chain i residue 92 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 766 optimal weight: 7.9990 chunk 522 optimal weight: 8.9990 chunk 13 optimal weight: 30.0000 chunk 685 optimal weight: 5.9990 chunk 379 optimal weight: 2.9990 chunk 785 optimal weight: 3.9990 chunk 636 optimal weight: 2.9990 chunk 1 optimal weight: 10.0000 chunk 469 optimal weight: 6.9990 chunk 825 optimal weight: 10.0000 chunk 232 optimal weight: 40.0000 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 221 HIS E 253 HIS ** J 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 252 GLN ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN L 24 ASN L 90 GLN L 204 GLN N 84 ASN ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 74 ASN P 154 ASN ** P 159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 73 ASN ** Q 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 68 HIS S 43 ASN T 130 GLN U 7 ASN U 12 ASN U 15 GLN V 56 ASN ** X 114 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 162 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 42 ASN 3 106 GLN 3 111 GLN 4 11 ASN 4 63 GLN 5 129 ASN ** 5 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 36 GLN 9 59 ASN a 33 HIS a 52 GLN e 20 ASN f 33 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7714 moved from start: 0.7214 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.100 133935 Z= 0.331 Angle : 0.695 12.403 197022 Z= 0.356 Chirality : 0.041 0.318 24773 Planarity : 0.006 0.135 12011 Dihedral : 23.648 179.865 59513 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 12.94 Ramachandran Plot: Outliers : 0.56 % Allowed : 6.16 % Favored : 93.29 % Rotamer: Outliers : 8.46 % Allowed : 24.43 % Favored : 67.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.27 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.37 (0.11), residues: 6124 helix: 1.56 (0.11), residues: 2229 sheet: -1.35 (0.17), residues: 851 loop : -1.31 (0.11), residues: 3044 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP 5 242 HIS 0.032 0.002 HIS E 253 PHE 0.033 0.002 PHE N 91 TYR 0.025 0.002 TYR S 58 ARG 0.010 0.001 ARG V 71 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1986 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 464 poor density : 1522 time to evaluate : 6.206 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: D 17 LYS cc_start: 0.7964 (mttm) cc_final: 0.7590 (mtmm) REVERT: D 149 ARG cc_start: 0.7705 (ttt180) cc_final: 0.7006 (ttp80) REVERT: D 176 ASP cc_start: 0.8423 (t70) cc_final: 0.8206 (t70) REVERT: D 180 LEU cc_start: 0.8827 (OUTLIER) cc_final: 0.8420 (tp) REVERT: E 7 GLU cc_start: 0.6965 (mp0) cc_final: 0.6500 (mp0) REVERT: E 17 LEU cc_start: 0.8789 (OUTLIER) cc_final: 0.8556 (mm) REVERT: E 28 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8037 (ttpp) REVERT: E 37 LYS cc_start: 0.6985 (mttt) cc_final: 0.6762 (mttm) REVERT: E 79 ILE cc_start: 0.7969 (mp) cc_final: 0.7559 (mp) REVERT: E 81 CYS cc_start: 0.8777 (m) cc_final: 0.8251 (m) REVERT: E 150 LYS cc_start: 0.7381 (mttt) cc_final: 0.6744 (mttt) REVERT: E 155 LEU cc_start: 0.8596 (OUTLIER) cc_final: 0.8265 (tp) REVERT: E 177 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7455 (mt-10) REVERT: E 181 ASN cc_start: 0.8289 (m-40) cc_final: 0.7791 (m-40) REVERT: E 209 ASN cc_start: 0.7890 (m-40) cc_final: 0.6902 (m110) REVERT: E 253 HIS cc_start: 0.8056 (OUTLIER) cc_final: 0.7232 (m90) REVERT: E 274 GLU cc_start: 0.8178 (mt-10) cc_final: 0.7721 (mp0) REVERT: E 299 GLU cc_start: 0.8044 (mt-10) cc_final: 0.7488 (pt0) REVERT: E 301 LYS cc_start: 0.8231 (mttt) cc_final: 0.7927 (mtmt) REVERT: E 322 LYS cc_start: 0.8621 (tttt) cc_final: 0.8389 (tttp) REVERT: E 350 GLN cc_start: 0.7154 (mt0) cc_final: 0.6349 (tp40) REVERT: E 376 TYR cc_start: 0.7825 (t80) cc_final: 0.7624 (t80) REVERT: E 377 TYR cc_start: 0.8163 (m-80) cc_final: 0.7850 (m-10) REVERT: F 33 ARG cc_start: 0.8051 (OUTLIER) cc_final: 0.6024 (mtm110) REVERT: F 41 TYR cc_start: 0.8627 (t80) cc_final: 0.8287 (t80) REVERT: F 48 ARG cc_start: 0.7937 (mtp-110) cc_final: 0.7392 (ttm110) REVERT: F 106 LYS cc_start: 0.8074 (mmmt) cc_final: 0.7447 (mmtm) REVERT: F 119 GLU cc_start: 0.7970 (mt-10) cc_final: 0.7739 (mt-10) REVERT: F 174 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7751 (mp) REVERT: F 181 ASN cc_start: 0.7841 (t0) cc_final: 0.7484 (t0) REVERT: F 185 LYS cc_start: 0.7856 (tptt) cc_final: 0.7611 (mttp) REVERT: F 218 LYS cc_start: 0.6832 (OUTLIER) cc_final: 0.6239 (mmmt) REVERT: F 271 LYS cc_start: 0.6901 (tptt) cc_final: 0.6209 (tppt) REVERT: F 328 LEU cc_start: 0.8575 (tp) cc_final: 0.8025 (mm) REVERT: F 358 ARG cc_start: 0.7377 (mtt180) cc_final: 0.7082 (mtm110) REVERT: F 365 LYS cc_start: 0.6052 (mttt) cc_final: 0.5230 (tppt) REVERT: F 370 LYS cc_start: 0.7808 (mttt) cc_final: 0.7440 (ttpp) REVERT: F 373 HIS cc_start: 0.7576 (m-70) cc_final: 0.6637 (m90) REVERT: G 25 GLU cc_start: 0.5679 (OUTLIER) cc_final: 0.4988 (mt-10) REVERT: G 71 VAL cc_start: 0.7527 (m) cc_final: 0.7222 (p) REVERT: G 74 LYS cc_start: 0.7440 (mmmt) cc_final: 0.6754 (ttmt) REVERT: G 81 GLU cc_start: 0.7576 (tp30) cc_final: 0.7363 (mm-30) REVERT: G 136 TYR cc_start: 0.8315 (t80) cc_final: 0.7830 (t80) REVERT: G 147 LYS cc_start: 0.8105 (mmtt) cc_final: 0.7548 (ttpp) REVERT: G 161 LYS cc_start: 0.7329 (tptt) cc_final: 0.6930 (mttp) REVERT: H 8 GLN cc_start: 0.8520 (tp40) cc_final: 0.8261 (tp40) REVERT: H 108 ASN cc_start: 0.8037 (m110) cc_final: 0.7390 (m-40) REVERT: H 109 THR cc_start: 0.7308 (OUTLIER) cc_final: 0.7035 (t) REVERT: H 120 LYS cc_start: 0.7266 (mmtp) cc_final: 0.7003 (mptt) REVERT: H 173 LYS cc_start: 0.8331 (tptt) cc_final: 0.7483 (tptp) REVERT: H 175 LEU cc_start: 0.8020 (OUTLIER) cc_final: 0.7771 (mt) REVERT: I 52 LYS cc_start: 0.8372 (mtmt) cc_final: 0.7911 (mptt) REVERT: I 55 GLU cc_start: 0.7230 (OUTLIER) cc_final: 0.6682 (mt-10) REVERT: I 68 MET cc_start: 0.8205 (ttp) cc_final: 0.7996 (ttp) REVERT: I 119 LYS cc_start: 0.8442 (mttt) cc_final: 0.7950 (ptmt) REVERT: I 132 ASP cc_start: 0.7271 (t0) cc_final: 0.7050 (t0) REVERT: I 146 GLN cc_start: 0.8657 (mt0) cc_final: 0.8200 (mt0) REVERT: I 159 MET cc_start: 0.7011 (tpp) cc_final: 0.6804 (tpp) REVERT: I 170 ARG cc_start: 0.6983 (mtp-110) cc_final: 0.6733 (mtp180) REVERT: I 218 LYS cc_start: 0.6663 (mttt) cc_final: 0.5989 (mtpt) REVERT: I 220 LYS cc_start: 0.7290 (mttt) cc_final: 0.6162 (tmtt) REVERT: J 70 LYS cc_start: 0.7754 (tttt) cc_final: 0.7204 (ttpt) REVERT: J 73 ARG cc_start: 0.8358 (ttt90) cc_final: 0.8065 (ttt-90) REVERT: J 75 ILE cc_start: 0.7660 (OUTLIER) cc_final: 0.7201 (pp) REVERT: J 79 ARG cc_start: 0.7810 (OUTLIER) cc_final: 0.7535 (mtm180) REVERT: J 81 LYS cc_start: 0.7750 (tmtp) cc_final: 0.7446 (ttmt) REVERT: J 86 GLN cc_start: 0.7622 (mt0) cc_final: 0.7066 (mt0) REVERT: J 87 ARG cc_start: 0.7964 (OUTLIER) cc_final: 0.7417 (mpt180) REVERT: J 97 PHE cc_start: 0.8192 (OUTLIER) cc_final: 0.7339 (t80) REVERT: J 158 LYS cc_start: 0.7825 (tttt) cc_final: 0.7383 (tptt) REVERT: J 172 ASN cc_start: 0.8154 (OUTLIER) cc_final: 0.7431 (p0) REVERT: J 191 GLU cc_start: 0.8344 (mm-30) cc_final: 0.7948 (mt-10) REVERT: J 213 THR cc_start: 0.9033 (m) cc_final: 0.8631 (p) REVERT: J 225 GLN cc_start: 0.7057 (tp40) cc_final: 0.6764 (tp-100) REVERT: J 231 PHE cc_start: 0.6690 (OUTLIER) cc_final: 0.6173 (t80) REVERT: J 247 ARG cc_start: 0.7417 (mmp-170) cc_final: 0.7081 (ttm110) REVERT: J 259 MET cc_start: 0.6723 (ttt) cc_final: 0.6134 (ttp) REVERT: J 263 LYS cc_start: 0.7872 (ttpt) cc_final: 0.7553 (tptp) REVERT: K 10 CYS cc_start: 0.9190 (m) cc_final: 0.8853 (m) REVERT: K 35 VAL cc_start: 0.8286 (OUTLIER) cc_final: 0.7991 (t) REVERT: K 36 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.6918 (ttp80) REVERT: K 60 ARG cc_start: 0.7827 (ptp90) cc_final: 0.6932 (ptt180) REVERT: K 161 GLN cc_start: 0.7015 (mm-40) cc_final: 0.6670 (mm110) REVERT: K 166 TYR cc_start: 0.7730 (t80) cc_final: 0.7380 (t80) REVERT: K 172 ASN cc_start: 0.6102 (m-40) cc_final: 0.5883 (m-40) REVERT: K 176 GLU cc_start: 0.7962 (mm-30) cc_final: 0.7608 (mm-30) REVERT: K 177 LYS cc_start: 0.7110 (ttmp) cc_final: 0.6607 (tmtt) REVERT: K 179 GLU cc_start: 0.8191 (mm-30) cc_final: 0.7790 (mm-30) REVERT: K 183 GLU cc_start: 0.7403 (tt0) cc_final: 0.6733 (tm-30) REVERT: L 8 LEU cc_start: 0.7970 (OUTLIER) cc_final: 0.7689 (mm) REVERT: L 10 ASN cc_start: 0.7946 (t0) cc_final: 0.7625 (t0) REVERT: L 78 GLU cc_start: 0.7950 (mt-10) cc_final: 0.7616 (mt-10) REVERT: L 97 ASP cc_start: 0.8746 (t0) cc_final: 0.8283 (t70) REVERT: L 105 GLU cc_start: 0.7071 (mp0) cc_final: 0.6392 (tt0) REVERT: L 106 GLU cc_start: 0.6951 (OUTLIER) cc_final: 0.6748 (mp0) REVERT: L 162 LYS cc_start: 0.7112 (mttt) cc_final: 0.6838 (mmmt) REVERT: L 182 GLU cc_start: 0.8453 (tp30) cc_final: 0.7130 (pm20) REVERT: L 184 LEU cc_start: 0.7860 (mt) cc_final: 0.7576 (mp) REVERT: M 91 GLU cc_start: 0.7515 (mp0) cc_final: 0.7230 (mp0) REVERT: M 94 TYR cc_start: 0.8931 (m-80) cc_final: 0.8560 (m-80) REVERT: M 96 TYR cc_start: 0.8749 (p90) cc_final: 0.8345 (p90) REVERT: M 123 GLU cc_start: 0.7491 (OUTLIER) cc_final: 0.7148 (mp0) REVERT: N 31 CYS cc_start: 0.8610 (t) cc_final: 0.8100 (t) REVERT: N 67 MET cc_start: 0.8269 (OUTLIER) cc_final: 0.7138 (pp-130) REVERT: N 79 GLU cc_start: 0.7377 (mp0) cc_final: 0.6842 (mp0) REVERT: N 102 LEU cc_start: 0.7208 (OUTLIER) cc_final: 0.6912 (tp) REVERT: N 103 GLU cc_start: 0.6882 (mp0) cc_final: 0.6522 (mp0) REVERT: N 105 PHE cc_start: 0.6742 (t80) cc_final: 0.6464 (t80) REVERT: N 124 THR cc_start: 0.8381 (OUTLIER) cc_final: 0.7846 (p) REVERT: N 127 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7682 (mt-10) REVERT: O 5 PHE cc_start: 0.8500 (OUTLIER) cc_final: 0.8051 (p90) REVERT: O 48 TYR cc_start: 0.9095 (m-80) cc_final: 0.8610 (m-80) REVERT: O 73 ILE cc_start: 0.8236 (OUTLIER) cc_final: 0.7874 (tt) REVERT: O 85 GLU cc_start: 0.7762 (tt0) cc_final: 0.7440 (pm20) REVERT: O 88 LYS cc_start: 0.7707 (mmtp) cc_final: 0.7201 (pttt) REVERT: O 138 LYS cc_start: 0.7781 (mtpt) cc_final: 0.7353 (mmtt) REVERT: P 22 LEU cc_start: 0.8609 (mt) cc_final: 0.8339 (mp) REVERT: P 76 LYS cc_start: 0.8232 (mmmm) cc_final: 0.7573 (mmtt) REVERT: P 137 ASP cc_start: 0.8610 (t0) cc_final: 0.8347 (t0) REVERT: P 146 ASN cc_start: 0.8530 (t0) cc_final: 0.8201 (t0) REVERT: P 154 ASN cc_start: 0.8599 (m-40) cc_final: 0.8373 (m110) REVERT: P 172 TYR cc_start: 0.9026 (p90) cc_final: 0.8764 (p90) REVERT: P 177 VAL cc_start: 0.8452 (t) cc_final: 0.8038 (p) REVERT: P 182 SER cc_start: 0.8507 (m) cc_final: 0.8208 (t) REVERT: P 194 LYS cc_start: 0.6888 (tttt) cc_final: 0.6402 (mttm) REVERT: Q 17 TYR cc_start: 0.8647 (t80) cc_final: 0.8054 (t80) REVERT: Q 30 LYS cc_start: 0.8185 (tttm) cc_final: 0.7660 (tptt) REVERT: Q 36 MET cc_start: 0.7418 (ptm) cc_final: 0.6980 (ptp) REVERT: Q 58 GLU cc_start: 0.8116 (pt0) cc_final: 0.7831 (pt0) REVERT: Q 66 GLU cc_start: 0.8645 (tp30) cc_final: 0.8297 (tp30) REVERT: Q 70 ILE cc_start: 0.8037 (OUTLIER) cc_final: 0.7805 (mt) REVERT: Q 82 LYS cc_start: 0.8617 (pttt) cc_final: 0.8186 (ttmm) REVERT: Q 181 TYR cc_start: 0.7756 (t80) cc_final: 0.7320 (t80) REVERT: Q 189 ARG cc_start: 0.6957 (mtp85) cc_final: 0.6560 (mtt180) REVERT: Q 201 ARG cc_start: 0.5718 (mtm-85) cc_final: 0.5101 (mtm110) REVERT: Q 203 LYS cc_start: 0.6726 (tptp) cc_final: 0.6475 (tptp) REVERT: R 23 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.8460 (tpt170) REVERT: R 44 TYR cc_start: 0.8195 (OUTLIER) cc_final: 0.7380 (m-80) REVERT: R 82 GLU cc_start: 0.7249 (pm20) cc_final: 0.7016 (pm20) REVERT: R 119 PHE cc_start: 0.7055 (m-10) cc_final: 0.6574 (m-10) REVERT: R 124 LYS cc_start: 0.7445 (mttt) cc_final: 0.6977 (mmtt) REVERT: R 199 LEU cc_start: 0.7689 (OUTLIER) cc_final: 0.7305 (mm) REVERT: R 205 GLU cc_start: 0.7446 (tt0) cc_final: 0.6971 (mt-10) REVERT: R 224 ASP cc_start: 0.7467 (m-30) cc_final: 0.7078 (m-30) REVERT: R 228 ASN cc_start: 0.7581 (m-40) cc_final: 0.7274 (m-40) REVERT: R 236 GLU cc_start: 0.8040 (tt0) cc_final: 0.7490 (tm-30) REVERT: R 245 LYS cc_start: 0.8297 (tttp) cc_final: 0.7847 (mmtm) REVERT: R 280 LYS cc_start: 0.7666 (mttt) cc_final: 0.7330 (mmtm) REVERT: S 58 TYR cc_start: 0.7974 (m-80) cc_final: 0.7717 (m-80) REVERT: S 74 HIS cc_start: 0.7807 (OUTLIER) cc_final: 0.7370 (p90) REVERT: S 77 ASP cc_start: 0.8120 (p0) cc_final: 0.7880 (p0) REVERT: S 82 VAL cc_start: 0.8608 (m) cc_final: 0.8357 (t) REVERT: S 85 ILE cc_start: 0.8173 (pt) cc_final: 0.7964 (pt) REVERT: S 98 LYS cc_start: 0.7628 (ttmt) cc_final: 0.7312 (ttmt) REVERT: S 102 LEU cc_start: 0.8810 (tp) cc_final: 0.8573 (tp) REVERT: S 118 GLU cc_start: 0.7717 (mp0) cc_final: 0.7067 (mm-30) REVERT: S 121 THR cc_start: 0.6869 (p) cc_final: 0.6606 (p) REVERT: S 128 LYS cc_start: 0.8193 (mmtt) cc_final: 0.7849 (ttmm) REVERT: S 153 LYS cc_start: 0.7704 (mttm) cc_final: 0.7287 (mppt) REVERT: S 181 LYS cc_start: 0.8653 (mttt) cc_final: 0.8021 (tttt) REVERT: S 182 SER cc_start: 0.8949 (t) cc_final: 0.8496 (m) REVERT: T 35 ASN cc_start: 0.7436 (t0) cc_final: 0.7224 (p0) REVERT: T 40 ILE cc_start: 0.8156 (OUTLIER) cc_final: 0.7775 (tp) REVERT: T 132 LYS cc_start: 0.7917 (mmtt) cc_final: 0.7338 (mtmm) REVERT: T 135 ARG cc_start: 0.7340 (ptm-80) cc_final: 0.6710 (ptp-170) REVERT: U 102 GLU cc_start: 0.8959 (mt-10) cc_final: 0.8680 (mt-10) REVERT: U 150 GLN cc_start: 0.8125 (mt0) cc_final: 0.7863 (mt0) REVERT: U 169 GLU cc_start: 0.8672 (mt-10) cc_final: 0.8011 (mp0) REVERT: V 119 GLU cc_start: 0.6893 (OUTLIER) cc_final: 0.6589 (mp0) REVERT: V 134 GLU cc_start: 0.7693 (mt-10) cc_final: 0.6828 (tm-30) REVERT: W 14 CYS cc_start: 0.7647 (m) cc_final: 0.7172 (p) REVERT: W 50 ASP cc_start: 0.7295 (m-30) cc_final: 0.6543 (m-30) REVERT: W 53 GLU cc_start: 0.7220 (mt-10) cc_final: 0.6724 (pt0) REVERT: W 71 ASN cc_start: 0.7965 (t0) cc_final: 0.7666 (t0) REVERT: W 88 CYS cc_start: 0.8336 (m) cc_final: 0.7926 (m) REVERT: W 110 SER cc_start: 0.8718 (t) cc_final: 0.8450 (p) REVERT: W 135 ARG cc_start: 0.8070 (ttm-80) cc_final: 0.7366 (mtp180) REVERT: X 41 LYS cc_start: 0.7390 (mmtm) cc_final: 0.6456 (tppt) REVERT: X 73 LYS cc_start: 0.6760 (tptm) cc_final: 0.6555 (mmmm) REVERT: X 82 VAL cc_start: 0.7089 (t) cc_final: 0.6806 (p) REVERT: X 86 ASP cc_start: 0.6885 (m-30) cc_final: 0.6568 (m-30) REVERT: X 88 TYR cc_start: 0.6397 (m-80) cc_final: 0.5888 (m-80) REVERT: Y 106 ASP cc_start: 0.7398 (OUTLIER) cc_final: 0.6754 (t0) REVERT: Y 107 LYS cc_start: 0.6638 (OUTLIER) cc_final: 0.6354 (ptpp) REVERT: Y 121 MET cc_start: 0.7266 (tpp) cc_final: 0.6781 (mmp) REVERT: Y 122 LYS cc_start: 0.8305 (OUTLIER) cc_final: 0.7807 (mttt) REVERT: Y 134 CYS cc_start: 0.8868 (p) cc_final: 0.8538 (p) REVERT: Z 6 GLN cc_start: 0.8064 (mm-40) cc_final: 0.7558 (mt0) REVERT: Z 8 SER cc_start: 0.8120 (p) cc_final: 0.7844 (t) REVERT: Z 14 MET cc_start: 0.8559 (mmm) cc_final: 0.8210 (mmm) REVERT: Z 28 LYS cc_start: 0.7875 (tttt) cc_final: 0.7571 (tptp) REVERT: Z 36 LYS cc_start: 0.6752 (mmtt) cc_final: 0.6260 (ttmt) REVERT: Z 75 LYS cc_start: 0.8622 (mmtt) cc_final: 0.8252 (mmmm) REVERT: Z 113 ASN cc_start: 0.7126 (OUTLIER) cc_final: 0.6855 (m-40) REVERT: 0 19 ARG cc_start: 0.7863 (mmp80) cc_final: 0.7413 (mmm160) REVERT: 0 34 LYS cc_start: 0.7141 (ptpt) cc_final: 0.6827 (mtpp) REVERT: 0 51 LYS cc_start: 0.8247 (tppt) cc_final: 0.7934 (mmmt) REVERT: 0 67 LYS cc_start: 0.7945 (mtmp) cc_final: 0.7607 (ptmm) REVERT: 1 18 ARG cc_start: 0.7544 (mmt180) cc_final: 0.6810 (mmt-90) REVERT: 1 27 ASN cc_start: 0.7609 (t0) cc_final: 0.6993 (t0) REVERT: 1 28 THR cc_start: 0.8311 (OUTLIER) cc_final: 0.7960 (t) REVERT: 1 30 GLU cc_start: 0.7596 (tm-30) cc_final: 0.7305 (tm-30) REVERT: 1 47 GLU cc_start: 0.7255 (mm-30) cc_final: 0.6683 (tp30) REVERT: 1 48 LYS cc_start: 0.7759 (tptt) cc_final: 0.7084 (mttm) REVERT: 1 89 ASN cc_start: 0.6536 (OUTLIER) cc_final: 0.6046 (m110) REVERT: 2 6 ASN cc_start: 0.7876 (m-40) cc_final: 0.7533 (m-40) REVERT: 2 8 LEU cc_start: 0.7052 (tp) cc_final: 0.6608 (tp) REVERT: 2 24 LYS cc_start: 0.7391 (tttp) cc_final: 0.7029 (ttpt) REVERT: 2 32 LEU cc_start: 0.8266 (OUTLIER) cc_final: 0.8050 (tt) REVERT: 2 77 VAL cc_start: 0.4799 (t) cc_final: 0.4392 (m) REVERT: 2 110 LYS cc_start: 0.8802 (ttpt) cc_final: 0.8441 (tppt) REVERT: 3 31 LEU cc_start: 0.8098 (OUTLIER) cc_final: 0.7773 (mt) REVERT: 3 39 ASN cc_start: 0.6872 (m110) cc_final: 0.6373 (m-40) REVERT: 3 42 LYS cc_start: 0.7548 (OUTLIER) cc_final: 0.6744 (mttp) REVERT: 3 53 VAL cc_start: 0.7867 (t) cc_final: 0.7580 (t) REVERT: 3 70 GLN cc_start: 0.8048 (mm-40) cc_final: 0.7574 (mm-40) REVERT: 3 97 LYS cc_start: 0.7762 (tptt) cc_final: 0.7204 (ptmm) REVERT: 3 102 MET cc_start: 0.6906 (tpt) cc_final: 0.6346 (ptm) REVERT: 3 106 GLN cc_start: 0.8206 (mm-40) cc_final: 0.7605 (mm110) REVERT: 3 121 VAL cc_start: 0.7395 (OUTLIER) cc_final: 0.6869 (m) REVERT: 4 22 LYS cc_start: 0.7349 (mttt) cc_final: 0.6578 (mmmm) REVERT: 4 30 MET cc_start: 0.8674 (ttp) cc_final: 0.8057 (ttp) REVERT: 4 32 ARG cc_start: 0.8240 (ptt90) cc_final: 0.7867 (mtm180) REVERT: 5 61 GLU cc_start: 0.7175 (mm-30) cc_final: 0.6759 (mm-30) REVERT: 5 63 GLU cc_start: 0.7768 (tm-30) cc_final: 0.7167 (mm-30) REVERT: 5 67 GLU cc_start: 0.8123 (tp30) cc_final: 0.7734 (tp30) REVERT: 5 73 GLU cc_start: 0.8330 (tt0) cc_final: 0.7658 (mm-30) REVERT: 5 84 PHE cc_start: 0.8078 (m-80) cc_final: 0.7798 (m-80) REVERT: 5 119 GLN cc_start: 0.8417 (mt0) cc_final: 0.7791 (mp10) REVERT: 5 195 GLU cc_start: 0.7755 (tp30) cc_final: 0.7228 (mp0) REVERT: 5 197 MET cc_start: 0.8522 (mtp) cc_final: 0.8126 (mtp) REVERT: 5 201 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8256 (mm) REVERT: 6 22 LYS cc_start: 0.7967 (mtmt) cc_final: 0.7598 (mmmm) REVERT: 6 26 TYR cc_start: 0.8032 (p90) cc_final: 0.7816 (p90) REVERT: 6 27 GLN cc_start: 0.7667 (mt0) cc_final: 0.7443 (mt0) REVERT: 6 30 ARG cc_start: 0.7734 (ttm110) cc_final: 0.6807 (ttt90) REVERT: 6 31 LYS cc_start: 0.8448 (mtpt) cc_final: 0.7986 (mtmt) REVERT: 6 33 CYS cc_start: 0.7179 (t) cc_final: 0.6519 (m) REVERT: 6 97 ASP cc_start: 0.7699 (t70) cc_final: 0.7290 (t70) REVERT: 7 36 LYS cc_start: 0.7613 (OUTLIER) cc_final: 0.7410 (tppt) REVERT: 7 85 ARG cc_start: 0.8138 (mtm-85) cc_final: 0.7910 (ttm-80) REVERT: 7 96 LYS cc_start: 0.7058 (mptt) cc_final: 0.6618 (mmpt) REVERT: 8 8 LYS cc_start: 0.7932 (mttt) cc_final: 0.7528 (mmtm) REVERT: 8 16 LYS cc_start: 0.8764 (mttt) cc_final: 0.8091 (mmpt) REVERT: 8 29 LYS cc_start: 0.8490 (mttt) cc_final: 0.7992 (mtmm) REVERT: 8 54 SER cc_start: 0.8243 (m) cc_final: 0.7888 (t) REVERT: 8 113 LYS cc_start: 0.8896 (OUTLIER) cc_final: 0.8393 (tptp) REVERT: 9 130 ARG cc_start: 0.8391 (ttm-80) cc_final: 0.8078 (ttm-80) REVERT: a 18 ASN cc_start: 0.8625 (t0) cc_final: 0.8408 (t0) REVERT: a 69 ASN cc_start: 0.8839 (m-40) cc_final: 0.8507 (m110) REVERT: a 84 CYS cc_start: 0.6316 (m) cc_final: 0.5954 (m) REVERT: b 42 GLU cc_start: 0.7680 (mm-30) cc_final: 0.7099 (mp0) REVERT: b 75 ARG cc_start: 0.7760 (mtt180) cc_final: 0.7340 (tpt90) REVERT: b 99 LYS cc_start: 0.7781 (mttt) cc_final: 0.7408 (mmtm) REVERT: c 35 LYS cc_start: 0.7995 (mttt) cc_final: 0.7457 (mtpt) REVERT: c 88 LYS cc_start: 0.8014 (mtpt) cc_final: 0.7811 (tttm) REVERT: d 29 LYS cc_start: 0.8516 (mttt) cc_final: 0.7887 (tmtt) REVERT: d 41 LEU cc_start: 0.8437 (mt) cc_final: 0.8150 (mt) REVERT: e 17 ARG cc_start: 0.7983 (ttp-170) cc_final: 0.7760 (ttp-170) REVERT: e 21 ARG cc_start: 0.7963 (ptm160) cc_final: 0.7052 (ptm-80) REVERT: f 13 TYR cc_start: 0.7746 (OUTLIER) cc_final: 0.7369 (m-80) REVERT: f 16 GLN cc_start: 0.7602 (mt0) cc_final: 0.6834 (mt0) REVERT: f 44 GLN cc_start: 0.7499 (mt0) cc_final: 0.6830 (mm110) REVERT: g 3 HIS cc_start: 0.6615 (OUTLIER) cc_final: 0.5880 (p90) REVERT: g 9 LYS cc_start: 0.8004 (tptp) cc_final: 0.7730 (tttp) REVERT: g 10 LYS cc_start: 0.7318 (mmmt) cc_final: 0.7094 (mmmm) REVERT: h 4 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.5823 (mpt180) REVERT: h 14 TYR cc_start: 0.8628 (m-80) cc_final: 0.7560 (m-80) REVERT: h 32 MET cc_start: 0.7591 (mmp) cc_final: 0.6846 (mtm) REVERT: i 31 LYS cc_start: 0.8163 (mttt) cc_final: 0.7770 (mmtm) REVERT: i 80 ARG cc_start: 0.8199 (ptm-80) cc_final: 0.7844 (ptm160) outliers start: 464 outliers final: 298 residues processed: 1791 average time/residue: 1.1335 time to fit residues: 3442.6180 Evaluate side-chains 1786 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 1436 time to evaluate : 5.635 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 15 ILE Chi-restraints excluded: chain D residue 41 ILE Chi-restraints excluded: chain D residue 44 LEU Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 157 THR Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 28 LYS Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 73 VAL Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 101 ILE Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 110 VAL Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain E residue 196 LEU Chi-restraints excluded: chain E residue 212 ILE Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 253 HIS Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 324 CYS Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 39 SER Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 180 VAL Chi-restraints excluded: chain F residue 198 ASN Chi-restraints excluded: chain F residue 217 VAL Chi-restraints excluded: chain F residue 218 LYS Chi-restraints excluded: chain F residue 230 CYS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 246 ILE Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 282 SER Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 341 LEU Chi-restraints excluded: chain F residue 343 MET Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 40 LEU Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 80 LEU Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 148 ILE Chi-restraints excluded: chain G residue 151 THR Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 73 CYS Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 102 SER Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 175 LEU Chi-restraints excluded: chain H residue 178 ILE Chi-restraints excluded: chain H residue 181 SER Chi-restraints excluded: chain I residue 29 ILE Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 55 GLU Chi-restraints excluded: chain I residue 72 CYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 176 VAL Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain I residue 204 LEU Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 79 ARG Chi-restraints excluded: chain J residue 87 ARG Chi-restraints excluded: chain J residue 94 ILE Chi-restraints excluded: chain J residue 97 PHE Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain J residue 172 ASN Chi-restraints excluded: chain J residue 177 ILE Chi-restraints excluded: chain J residue 216 CYS Chi-restraints excluded: chain J residue 231 PHE Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 36 ARG Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 151 LEU Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain K residue 182 THR Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 8 LEU Chi-restraints excluded: chain L residue 20 HIS Chi-restraints excluded: chain L residue 21 VAL Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 68 THR Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 129 LYS Chi-restraints excluded: chain L residue 136 ILE Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain L residue 158 LEU Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 170 PHE Chi-restraints excluded: chain L residue 188 THR Chi-restraints excluded: chain M residue 30 ASN Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 63 THR Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 84 SER Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 131 LEU Chi-restraints excluded: chain M residue 133 SER Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 68 VAL Chi-restraints excluded: chain N residue 101 VAL Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain N residue 131 VAL Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 73 ILE Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 152 ILE Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 42 ASP Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 87 LEU Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 137 SER Chi-restraints excluded: chain Q residue 143 ASN Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 23 ARG Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 88 ILE Chi-restraints excluded: chain R residue 110 LEU Chi-restraints excluded: chain R residue 152 ILE Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain R residue 156 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 169 CYS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 32 LEU Chi-restraints excluded: chain S residue 40 THR Chi-restraints excluded: chain S residue 63 SER Chi-restraints excluded: chain S residue 74 HIS Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 84 SER Chi-restraints excluded: chain S residue 86 THR Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 100 CYS Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 114 ASP Chi-restraints excluded: chain S residue 146 THR Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 13 VAL Chi-restraints excluded: chain T residue 16 CYS Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 58 SER Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 12 ASN Chi-restraints excluded: chain U residue 25 THR Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain U residue 133 ILE Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 48 THR Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 119 GLU Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 151 THR Chi-restraints excluded: chain W residue 22 LEU Chi-restraints excluded: chain W residue 41 LEU Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 91 LEU Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain X residue 46 CYS Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 60 LEU Chi-restraints excluded: chain X residue 70 VAL Chi-restraints excluded: chain X residue 71 ASP Chi-restraints excluded: chain X residue 81 VAL Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 94 VAL Chi-restraints excluded: chain X residue 106 LEU Chi-restraints excluded: chain Y residue 106 ASP Chi-restraints excluded: chain Y residue 107 LYS Chi-restraints excluded: chain Y residue 108 TYR Chi-restraints excluded: chain Y residue 122 LYS Chi-restraints excluded: chain Y residue 139 ASN Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 163 THR Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 4 ASN Chi-restraints excluded: chain Z residue 32 SER Chi-restraints excluded: chain Z residue 90 ASN Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 32 ASP Chi-restraints excluded: chain 0 residue 39 LEU Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 39 SER Chi-restraints excluded: chain 1 residue 43 VAL Chi-restraints excluded: chain 1 residue 46 ILE Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 89 ASN Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 16 SER Chi-restraints excluded: chain 2 residue 32 LEU Chi-restraints excluded: chain 2 residue 38 VAL Chi-restraints excluded: chain 2 residue 67 SER Chi-restraints excluded: chain 3 residue 11 THR Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 87 THR Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 3 residue 120 VAL Chi-restraints excluded: chain 3 residue 121 VAL Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 93 VAL Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 132 THR Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 152 THR Chi-restraints excluded: chain 5 residue 156 LEU Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 176 ILE Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 5 residue 224 ARG Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 46 ILE Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 66 SER Chi-restraints excluded: chain 6 residue 72 ASP Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 7 residue 16 VAL Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 36 LYS Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 63 LEU Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 8 residue 3 VAL Chi-restraints excluded: chain 8 residue 38 ILE Chi-restraints excluded: chain 8 residue 39 ASP Chi-restraints excluded: chain 8 residue 55 ILE Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 76 VAL Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 8 residue 117 VAL Chi-restraints excluded: chain 9 residue 57 ASP Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 71 LYS Chi-restraints excluded: chain 9 residue 85 VAL Chi-restraints excluded: chain 9 residue 95 VAL Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 120 THR Chi-restraints excluded: chain 9 residue 134 LEU Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain b residue 65 ILE Chi-restraints excluded: chain b residue 97 ILE Chi-restraints excluded: chain b residue 98 GLN Chi-restraints excluded: chain c residue 10 SER Chi-restraints excluded: chain c residue 62 THR Chi-restraints excluded: chain c residue 73 LEU Chi-restraints excluded: chain c residue 82 THR Chi-restraints excluded: chain d residue 11 PHE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 43 LEU Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 56 ASP Chi-restraints excluded: chain d residue 74 ILE Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain f residue 13 TYR Chi-restraints excluded: chain f residue 15 CYS Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain g residue 3 HIS Chi-restraints excluded: chain h residue 4 ARG Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 16 THR Chi-restraints excluded: chain h residue 26 ILE Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 60 LYS Chi-restraints excluded: chain i residue 64 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 309 optimal weight: 20.0000 chunk 828 optimal weight: 6.9990 chunk 181 optimal weight: 30.0000 chunk 540 optimal weight: 1.9990 chunk 227 optimal weight: 10.0000 chunk 921 optimal weight: 6.9990 chunk 764 optimal weight: 0.3980 chunk 426 optimal weight: 8.9990 chunk 76 optimal weight: 10.0000 chunk 304 optimal weight: 20.0000 chunk 483 optimal weight: 3.9990 overall best weight: 4.0788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 253 HIS ** F 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 285 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 252 GLN ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 41 ASN K 49 ASN L 20 HIS L 24 ASN L 90 GLN M 11 ASN ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 15 GLN ** P 159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 73 ASN ** Q 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 68 HIS R 202 HIS U 7 ASN V 56 ASN W 28 ASN X 114 HIS Z 61 HIS Z 73 ASN 1 78 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 111 GLN 3 115 GLN ** 4 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 59 ASN b 98 GLN e 20 ASN i 19 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7708 moved from start: 0.7500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.066 133935 Z= 0.295 Angle : 0.666 12.439 197022 Z= 0.340 Chirality : 0.039 0.305 24773 Planarity : 0.006 0.136 12011 Dihedral : 23.599 179.877 59499 Min Nonbonded Distance : 1.832 Molprobity Statistics. All-atom Clashscore : 13.17 Ramachandran Plot: Outliers : 0.59 % Allowed : 5.65 % Favored : 93.76 % Rotamer: Outliers : 8.08 % Allowed : 25.25 % Favored : 66.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.27 % 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: -0.35 (0.11), residues: 6124 helix: 1.56 (0.11), residues: 2229 sheet: -1.32 (0.17), residues: 853 loop : -1.30 (0.11), residues: 3042 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP 5 242 HIS 0.029 0.001 HIS E 253 PHE 0.022 0.002 PHE J 112 TYR 0.024 0.002 TYR X 102 ARG 0.011 0.001 ARG 5 231 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1946 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 443 poor density : 1503 time to evaluate : 6.416 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 149 ARG cc_start: 0.7756 (ttt180) cc_final: 0.7066 (ttp80) REVERT: D 176 ASP cc_start: 0.8694 (t70) cc_final: 0.8433 (t0) REVERT: E 7 GLU cc_start: 0.6998 (mp0) cc_final: 0.6520 (mp0) REVERT: E 17 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8427 (mm) REVERT: E 28 LYS cc_start: 0.8530 (OUTLIER) cc_final: 0.7936 (ttpp) REVERT: E 37 LYS cc_start: 0.7157 (mttt) cc_final: 0.6625 (mmtt) REVERT: E 81 CYS cc_start: 0.8627 (m) cc_final: 0.7968 (m) REVERT: E 135 ASN cc_start: 0.7521 (m-40) cc_final: 0.6771 (p0) REVERT: E 150 LYS cc_start: 0.7422 (mttt) cc_final: 0.6793 (mttt) REVERT: E 155 LEU cc_start: 0.8571 (OUTLIER) cc_final: 0.8325 (tp) REVERT: E 177 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7374 (mt-10) REVERT: E 181 ASN cc_start: 0.8319 (m-40) cc_final: 0.7836 (m-40) REVERT: E 209 ASN cc_start: 0.7888 (m-40) cc_final: 0.6641 (m110) REVERT: E 235 LEU cc_start: 0.8847 (mt) cc_final: 0.8639 (mp) REVERT: E 274 GLU cc_start: 0.8124 (mt-10) cc_final: 0.7726 (mp0) REVERT: E 299 GLU cc_start: 0.8051 (mt-10) cc_final: 0.7432 (pt0) REVERT: E 301 LYS cc_start: 0.8198 (mttt) cc_final: 0.7951 (mtmt) REVERT: E 316 GLU cc_start: 0.7104 (mt-10) cc_final: 0.6747 (mp0) REVERT: E 322 LYS cc_start: 0.8607 (tttt) cc_final: 0.8355 (tttp) REVERT: E 350 GLN cc_start: 0.7127 (mt0) cc_final: 0.6318 (tp-100) REVERT: E 377 TYR cc_start: 0.8180 (m-80) cc_final: 0.7787 (m-10) REVERT: F 21 GLU cc_start: 0.6657 (OUTLIER) cc_final: 0.6302 (tt0) REVERT: F 33 ARG cc_start: 0.8019 (OUTLIER) cc_final: 0.5986 (mtm110) REVERT: F 41 TYR cc_start: 0.8585 (t80) cc_final: 0.8228 (t80) REVERT: F 48 ARG cc_start: 0.8024 (mtp-110) cc_final: 0.7475 (ttm110) REVERT: F 106 LYS cc_start: 0.8097 (mmmt) cc_final: 0.7520 (mmtm) REVERT: F 119 GLU cc_start: 0.8042 (mt-10) cc_final: 0.7792 (mt-10) REVERT: F 174 LEU cc_start: 0.8023 (OUTLIER) cc_final: 0.7741 (mp) REVERT: F 185 LYS cc_start: 0.7814 (tptt) cc_final: 0.7593 (mttm) REVERT: F 218 LYS cc_start: 0.6812 (OUTLIER) cc_final: 0.6222 (mmmt) REVERT: F 271 LYS cc_start: 0.6884 (tptt) cc_final: 0.6194 (tppt) REVERT: F 328 LEU cc_start: 0.8645 (tp) cc_final: 0.8145 (mm) REVERT: F 358 ARG cc_start: 0.7368 (mtt180) cc_final: 0.7083 (mtm110) REVERT: F 365 LYS cc_start: 0.6037 (mttt) cc_final: 0.5218 (tppt) REVERT: F 373 HIS cc_start: 0.7575 (m-70) cc_final: 0.6611 (m90) REVERT: G 25 GLU cc_start: 0.5776 (OUTLIER) cc_final: 0.5117 (mt-10) REVERT: G 71 VAL cc_start: 0.7499 (m) cc_final: 0.7215 (p) REVERT: G 74 LYS cc_start: 0.7397 (mmmt) cc_final: 0.6790 (ttmt) REVERT: G 75 LYS cc_start: 0.6958 (OUTLIER) cc_final: 0.6534 (mptt) REVERT: G 136 TYR cc_start: 0.8303 (t80) cc_final: 0.7830 (t80) REVERT: G 147 LYS cc_start: 0.8135 (mmtt) cc_final: 0.7559 (ttpp) REVERT: G 161 LYS cc_start: 0.7321 (tptt) cc_final: 0.6930 (mttp) REVERT: H 8 GLN cc_start: 0.8467 (tp40) cc_final: 0.8214 (tp40) REVERT: H 108 ASN cc_start: 0.7971 (m110) cc_final: 0.7611 (m-40) REVERT: H 109 THR cc_start: 0.7400 (OUTLIER) cc_final: 0.7101 (t) REVERT: H 110 ARG cc_start: 0.7467 (tpt-90) cc_final: 0.7115 (tpp80) REVERT: H 162 GLN cc_start: 0.8157 (mt0) cc_final: 0.7935 (mt0) REVERT: H 173 LYS cc_start: 0.8373 (tptt) cc_final: 0.7576 (tptp) REVERT: I 52 LYS cc_start: 0.8325 (mtmt) cc_final: 0.7836 (mptt) REVERT: I 55 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.6638 (mt-10) REVERT: I 68 MET cc_start: 0.8169 (ttp) cc_final: 0.7946 (ttp) REVERT: I 119 LYS cc_start: 0.8461 (mttt) cc_final: 0.7960 (ptmt) REVERT: I 132 ASP cc_start: 0.7307 (t0) cc_final: 0.6081 (p0) REVERT: I 146 GLN cc_start: 0.8663 (mt0) cc_final: 0.8227 (mt0) REVERT: I 159 MET cc_start: 0.6937 (tpp) cc_final: 0.6733 (tpp) REVERT: I 170 ARG cc_start: 0.6953 (mtp180) cc_final: 0.6712 (mtp180) REVERT: I 218 LYS cc_start: 0.6540 (mttt) cc_final: 0.5884 (mtpt) REVERT: I 220 LYS cc_start: 0.7376 (mttt) cc_final: 0.6202 (tmtt) REVERT: J 70 LYS cc_start: 0.7745 (tttt) cc_final: 0.7189 (ttpt) REVERT: J 73 ARG cc_start: 0.8196 (ttt90) cc_final: 0.7734 (ttt-90) REVERT: J 75 ILE cc_start: 0.7674 (OUTLIER) cc_final: 0.7204 (pp) REVERT: J 79 ARG cc_start: 0.7773 (OUTLIER) cc_final: 0.7539 (mtm-85) REVERT: J 81 LYS cc_start: 0.7829 (tmtp) cc_final: 0.7461 (ttmt) REVERT: J 87 ARG cc_start: 0.8013 (OUTLIER) cc_final: 0.7406 (mpt180) REVERT: J 97 PHE cc_start: 0.8042 (OUTLIER) cc_final: 0.7154 (t80) REVERT: J 158 LYS cc_start: 0.7782 (tttt) cc_final: 0.7400 (tptt) REVERT: J 172 ASN cc_start: 0.8383 (OUTLIER) cc_final: 0.7654 (p0) REVERT: J 191 GLU cc_start: 0.8523 (mm-30) cc_final: 0.8138 (mt-10) REVERT: J 225 GLN cc_start: 0.7113 (tp40) cc_final: 0.6767 (tp-100) REVERT: J 231 PHE cc_start: 0.6823 (OUTLIER) cc_final: 0.6446 (t80) REVERT: J 247 ARG cc_start: 0.7572 (mmp-170) cc_final: 0.7231 (ttm110) REVERT: J 252 GLN cc_start: 0.8127 (tt0) cc_final: 0.7805 (tt0) REVERT: J 253 LYS cc_start: 0.7129 (tppt) cc_final: 0.6805 (tttm) REVERT: J 259 MET cc_start: 0.6923 (ttt) cc_final: 0.6385 (ttp) REVERT: J 263 LYS cc_start: 0.7647 (ttpt) cc_final: 0.7222 (tptp) REVERT: J 273 GLU cc_start: 0.5772 (tt0) cc_final: 0.5509 (pp20) REVERT: K 1 MET cc_start: 0.7941 (ptm) cc_final: 0.7547 (ttp) REVERT: K 10 CYS cc_start: 0.9206 (m) cc_final: 0.8881 (m) REVERT: K 35 VAL cc_start: 0.8312 (OUTLIER) cc_final: 0.8025 (t) REVERT: K 60 ARG cc_start: 0.7694 (ptp90) cc_final: 0.6838 (ptt180) REVERT: K 161 GLN cc_start: 0.6986 (mm-40) cc_final: 0.6445 (mm110) REVERT: K 166 TYR cc_start: 0.7690 (t80) cc_final: 0.7346 (t80) REVERT: K 172 ASN cc_start: 0.6438 (m-40) cc_final: 0.5948 (m-40) REVERT: K 176 GLU cc_start: 0.7980 (mm-30) cc_final: 0.7591 (mm-30) REVERT: K 177 LYS cc_start: 0.7290 (ttmp) cc_final: 0.6780 (tmtt) REVERT: K 179 GLU cc_start: 0.8128 (mm-30) cc_final: 0.7734 (mm-30) REVERT: K 183 GLU cc_start: 0.7418 (tt0) cc_final: 0.6750 (tm-30) REVERT: L 8 LEU cc_start: 0.7934 (OUTLIER) cc_final: 0.7646 (mm) REVERT: L 30 LYS cc_start: 0.8020 (ttpp) cc_final: 0.7423 (ttmt) REVERT: L 78 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7715 (mt-10) REVERT: L 95 CYS cc_start: 0.8690 (m) cc_final: 0.8131 (m) REVERT: L 97 ASP cc_start: 0.8750 (t0) cc_final: 0.8158 (t70) REVERT: L 105 GLU cc_start: 0.7104 (mp0) cc_final: 0.6442 (tt0) REVERT: L 134 LYS cc_start: 0.6301 (tmtt) cc_final: 0.5928 (mmtm) REVERT: L 162 LYS cc_start: 0.7219 (mttt) cc_final: 0.6924 (mmmt) REVERT: L 182 GLU cc_start: 0.8411 (tp30) cc_final: 0.7048 (pm20) REVERT: L 187 LYS cc_start: 0.8166 (tttt) cc_final: 0.7784 (tttt) REVERT: M 94 TYR cc_start: 0.8991 (m-80) cc_final: 0.8760 (m-80) REVERT: M 96 TYR cc_start: 0.8834 (p90) cc_final: 0.8459 (p90) REVERT: M 110 GLU cc_start: 0.6871 (tp30) cc_final: 0.5683 (mp0) REVERT: M 123 GLU cc_start: 0.7498 (OUTLIER) cc_final: 0.7168 (mp0) REVERT: N 31 CYS cc_start: 0.8619 (t) cc_final: 0.8106 (t) REVERT: N 67 MET cc_start: 0.8138 (OUTLIER) cc_final: 0.7242 (pp-130) REVERT: N 79 GLU cc_start: 0.7384 (mp0) cc_final: 0.6807 (mp0) REVERT: N 102 LEU cc_start: 0.7247 (OUTLIER) cc_final: 0.6955 (tp) REVERT: N 103 GLU cc_start: 0.6837 (mp0) cc_final: 0.6460 (mp0) REVERT: N 124 THR cc_start: 0.8428 (OUTLIER) cc_final: 0.7930 (p) REVERT: N 127 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7661 (mt-10) REVERT: N 135 LYS cc_start: 0.7599 (mttt) cc_final: 0.7346 (mtpt) REVERT: O 5 PHE cc_start: 0.8648 (OUTLIER) cc_final: 0.8264 (p90) REVERT: O 73 ILE cc_start: 0.8094 (OUTLIER) cc_final: 0.7769 (tt) REVERT: O 85 GLU cc_start: 0.7828 (tt0) cc_final: 0.7456 (pm20) REVERT: O 88 LYS cc_start: 0.7688 (mmtp) cc_final: 0.7232 (pttt) REVERT: P 87 GLN cc_start: 0.8100 (tt0) cc_final: 0.7894 (tt0) REVERT: P 110 ILE cc_start: 0.7532 (mm) cc_final: 0.7164 (mp) REVERT: P 146 ASN cc_start: 0.8605 (t0) cc_final: 0.8204 (t0) REVERT: P 172 TYR cc_start: 0.8996 (p90) cc_final: 0.8792 (p90) REVERT: P 177 VAL cc_start: 0.8426 (t) cc_final: 0.8006 (p) REVERT: P 182 SER cc_start: 0.8546 (m) cc_final: 0.8236 (t) REVERT: Q 17 TYR cc_start: 0.8607 (t80) cc_final: 0.7849 (t80) REVERT: Q 30 LYS cc_start: 0.8168 (tttm) cc_final: 0.7683 (tptt) REVERT: Q 36 MET cc_start: 0.7533 (ptm) cc_final: 0.7151 (ptp) REVERT: Q 66 GLU cc_start: 0.8555 (tp30) cc_final: 0.7981 (tp30) REVERT: Q 70 ILE cc_start: 0.7994 (OUTLIER) cc_final: 0.7643 (mt) REVERT: Q 82 LYS cc_start: 0.8493 (pttt) cc_final: 0.8084 (ttmm) REVERT: Q 181 TYR cc_start: 0.7798 (t80) cc_final: 0.7317 (t80) REVERT: Q 189 ARG cc_start: 0.6733 (mtp85) cc_final: 0.6445 (ttt180) REVERT: Q 198 LYS cc_start: 0.6956 (mttt) cc_final: 0.6320 (mmmm) REVERT: Q 201 ARG cc_start: 0.5685 (mtm-85) cc_final: 0.4916 (mtm110) REVERT: Q 203 LYS cc_start: 0.6744 (tptp) cc_final: 0.6451 (tptp) REVERT: R 23 ARG cc_start: 0.8714 (OUTLIER) cc_final: 0.8451 (tpt170) REVERT: R 44 TYR cc_start: 0.8150 (OUTLIER) cc_final: 0.7480 (m-80) REVERT: R 82 GLU cc_start: 0.7236 (pm20) cc_final: 0.7000 (pm20) REVERT: R 119 PHE cc_start: 0.7132 (m-10) cc_final: 0.6774 (m-10) REVERT: R 124 LYS cc_start: 0.7586 (mttt) cc_final: 0.7122 (mmtt) REVERT: R 149 ASP cc_start: 0.7840 (t0) cc_final: 0.7182 (t0) REVERT: R 199 LEU cc_start: 0.7500 (OUTLIER) cc_final: 0.7174 (mm) REVERT: R 205 GLU cc_start: 0.7325 (tt0) cc_final: 0.7066 (mt-10) REVERT: R 207 MET cc_start: 0.7197 (mmm) cc_final: 0.6834 (mmm) REVERT: R 224 ASP cc_start: 0.7746 (m-30) cc_final: 0.7338 (m-30) REVERT: R 228 ASN cc_start: 0.7600 (m-40) cc_final: 0.7341 (m-40) REVERT: R 236 GLU cc_start: 0.8037 (tt0) cc_final: 0.7476 (tm-30) REVERT: R 245 LYS cc_start: 0.8298 (tttp) cc_final: 0.7844 (mmtm) REVERT: R 280 LYS cc_start: 0.7804 (mttt) cc_final: 0.7492 (mmtm) REVERT: S 58 TYR cc_start: 0.8045 (m-80) cc_final: 0.7797 (m-80) REVERT: S 74 HIS cc_start: 0.7864 (OUTLIER) cc_final: 0.7388 (p90) REVERT: S 82 VAL cc_start: 0.8633 (m) cc_final: 0.8428 (t) REVERT: S 85 ILE cc_start: 0.8192 (pt) cc_final: 0.7938 (pt) REVERT: S 98 LYS cc_start: 0.7568 (ttmt) cc_final: 0.7260 (ttmt) REVERT: S 102 LEU cc_start: 0.8735 (tp) cc_final: 0.8519 (tp) REVERT: S 118 GLU cc_start: 0.7640 (mp0) cc_final: 0.7187 (mm-30) REVERT: S 128 LYS cc_start: 0.8210 (mmtt) cc_final: 0.7842 (ttmm) REVERT: S 136 VAL cc_start: 0.8662 (t) cc_final: 0.8353 (p) REVERT: S 181 LYS cc_start: 0.8662 (mttt) cc_final: 0.8027 (tttm) REVERT: S 182 SER cc_start: 0.8952 (OUTLIER) cc_final: 0.8516 (m) REVERT: T 35 ASN cc_start: 0.7365 (t0) cc_final: 0.7092 (p0) REVERT: T 121 SER cc_start: 0.8321 (OUTLIER) cc_final: 0.7760 (p) REVERT: T 132 LYS cc_start: 0.8058 (mmtt) cc_final: 0.7496 (mtmm) REVERT: T 135 ARG cc_start: 0.7317 (ptm-80) cc_final: 0.6732 (ptp-170) REVERT: U 36 MET cc_start: 0.8185 (ptm) cc_final: 0.7730 (ptp) REVERT: U 102 GLU cc_start: 0.8975 (mt-10) cc_final: 0.8671 (mt-10) REVERT: U 150 GLN cc_start: 0.8166 (mt0) cc_final: 0.7896 (mt0) REVERT: U 169 GLU cc_start: 0.8684 (mt-10) cc_final: 0.8057 (mp0) REVERT: V 9 ARG cc_start: 0.8297 (mtp180) cc_final: 0.8043 (mtp85) REVERT: V 84 ARG cc_start: 0.8285 (ptt-90) cc_final: 0.7976 (ptt90) REVERT: V 134 GLU cc_start: 0.7770 (mt-10) cc_final: 0.6855 (tm-30) REVERT: W 50 ASP cc_start: 0.7423 (OUTLIER) cc_final: 0.6667 (m-30) REVERT: W 53 GLU cc_start: 0.7141 (mt-10) cc_final: 0.6653 (pt0) REVERT: W 71 ASN cc_start: 0.7838 (t0) cc_final: 0.7534 (t0) REVERT: W 80 GLN cc_start: 0.8692 (mt0) cc_final: 0.8484 (mt0) REVERT: W 88 CYS cc_start: 0.8452 (m) cc_final: 0.8057 (m) REVERT: W 110 SER cc_start: 0.8761 (t) cc_final: 0.8527 (p) REVERT: W 111 LYS cc_start: 0.7399 (OUTLIER) cc_final: 0.7187 (mmmt) REVERT: W 135 ARG cc_start: 0.8003 (ttm-80) cc_final: 0.7297 (mtp180) REVERT: W 141 SER cc_start: 0.8741 (OUTLIER) cc_final: 0.8472 (p) REVERT: X 41 LYS cc_start: 0.7593 (mmtm) cc_final: 0.6546 (tppt) REVERT: X 82 VAL cc_start: 0.7066 (t) cc_final: 0.6826 (p) REVERT: X 86 ASP cc_start: 0.7361 (m-30) cc_final: 0.7141 (m-30) REVERT: X 88 TYR cc_start: 0.6138 (m-80) cc_final: 0.5549 (m-80) REVERT: X 121 ARG cc_start: 0.6582 (tmm-80) cc_final: 0.6271 (tmm-80) REVERT: Y 107 LYS cc_start: 0.6924 (OUTLIER) cc_final: 0.6655 (ptpp) REVERT: Y 121 MET cc_start: 0.7238 (tpp) cc_final: 0.6777 (mmp) REVERT: Y 122 LYS cc_start: 0.8383 (OUTLIER) cc_final: 0.7933 (mttt) REVERT: Y 134 CYS cc_start: 0.8884 (p) cc_final: 0.8564 (p) REVERT: Z 6 GLN cc_start: 0.8052 (mm-40) cc_final: 0.7552 (mt0) REVERT: Z 8 SER cc_start: 0.8178 (p) cc_final: 0.7901 (t) REVERT: Z 14 MET cc_start: 0.8564 (mmm) cc_final: 0.8203 (mmm) REVERT: Z 28 LYS cc_start: 0.7854 (tttt) cc_final: 0.7576 (tptp) REVERT: Z 36 LYS cc_start: 0.6836 (mmtt) cc_final: 0.6291 (ttmt) REVERT: Z 75 LYS cc_start: 0.8626 (mmtt) cc_final: 0.8312 (mmmm) REVERT: Z 113 ASN cc_start: 0.7143 (OUTLIER) cc_final: 0.6869 (m-40) REVERT: 0 19 ARG cc_start: 0.7987 (mmp80) cc_final: 0.7593 (mmm160) REVERT: 0 34 LYS cc_start: 0.7136 (ptpt) cc_final: 0.6839 (mtpp) REVERT: 0 51 LYS cc_start: 0.8173 (tppt) cc_final: 0.7795 (mmmt) REVERT: 0 55 LYS cc_start: 0.8526 (mmmm) cc_final: 0.8228 (mmmm) REVERT: 0 67 LYS cc_start: 0.7939 (mtmp) cc_final: 0.7604 (ptmm) REVERT: 1 18 ARG cc_start: 0.7609 (mmt180) cc_final: 0.6910 (mmt-90) REVERT: 1 27 ASN cc_start: 0.7377 (t0) cc_final: 0.6789 (t0) REVERT: 1 28 THR cc_start: 0.8499 (OUTLIER) cc_final: 0.8091 (t) REVERT: 1 30 GLU cc_start: 0.7329 (tm-30) cc_final: 0.7069 (tm-30) REVERT: 1 47 GLU cc_start: 0.7237 (mm-30) cc_final: 0.6788 (tp30) REVERT: 1 48 LYS cc_start: 0.7553 (tptt) cc_final: 0.6910 (mttm) REVERT: 2 6 ASN cc_start: 0.7855 (m-40) cc_final: 0.7558 (m-40) REVERT: 2 24 LYS cc_start: 0.7487 (tttp) cc_final: 0.7086 (ttpt) REVERT: 2 110 LYS cc_start: 0.8794 (ttpt) cc_final: 0.8437 (tppt) REVERT: 3 29 SER cc_start: 0.7760 (t) cc_final: 0.7382 (p) REVERT: 3 31 LEU cc_start: 0.8076 (OUTLIER) cc_final: 0.7875 (mt) REVERT: 3 39 ASN cc_start: 0.6717 (m110) cc_final: 0.6223 (m-40) REVERT: 3 42 LYS cc_start: 0.7545 (OUTLIER) cc_final: 0.6736 (mttp) REVERT: 3 53 VAL cc_start: 0.7915 (t) cc_final: 0.7685 (t) REVERT: 3 70 GLN cc_start: 0.7951 (mm-40) cc_final: 0.7401 (mm-40) REVERT: 3 97 LYS cc_start: 0.7814 (tptt) cc_final: 0.7266 (ptmm) REVERT: 3 102 MET cc_start: 0.6692 (OUTLIER) cc_final: 0.6407 (mtm) REVERT: 3 121 VAL cc_start: 0.7329 (t) cc_final: 0.6813 (m) REVERT: 4 22 LYS cc_start: 0.7390 (mttt) cc_final: 0.6595 (mmmt) REVERT: 4 30 MET cc_start: 0.8637 (ttp) cc_final: 0.8377 (ttp) REVERT: 4 32 ARG cc_start: 0.8314 (ptt90) cc_final: 0.7954 (mtm180) REVERT: 5 61 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6727 (mm-30) REVERT: 5 63 GLU cc_start: 0.7759 (tm-30) cc_final: 0.7182 (mm-30) REVERT: 5 67 GLU cc_start: 0.8128 (tp30) cc_final: 0.7745 (tp30) REVERT: 5 73 GLU cc_start: 0.8316 (tt0) cc_final: 0.7678 (mm-30) REVERT: 5 84 PHE cc_start: 0.8194 (m-80) cc_final: 0.7906 (m-80) REVERT: 5 119 GLN cc_start: 0.8506 (mt0) cc_final: 0.7873 (mp10) REVERT: 5 195 GLU cc_start: 0.7741 (tp30) cc_final: 0.7218 (mp0) REVERT: 5 197 MET cc_start: 0.8513 (mtp) cc_final: 0.8042 (mtp) REVERT: 5 201 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8090 (mm) REVERT: 5 255 ARG cc_start: 0.7409 (mtm-85) cc_final: 0.7188 (mtm-85) REVERT: 6 22 LYS cc_start: 0.7862 (mtmt) cc_final: 0.7534 (mmmm) REVERT: 6 26 TYR cc_start: 0.8169 (p90) cc_final: 0.7260 (p90) REVERT: 6 30 ARG cc_start: 0.7686 (ttm110) cc_final: 0.6857 (ttt90) REVERT: 6 43 LYS cc_start: 0.7017 (tttp) cc_final: 0.6799 (tttp) REVERT: 6 64 MET cc_start: 0.7896 (mmp) cc_final: 0.7400 (tpp) REVERT: 6 71 HIS cc_start: 0.7633 (t70) cc_final: 0.7247 (t-90) REVERT: 7 36 LYS cc_start: 0.7645 (OUTLIER) cc_final: 0.7422 (tppt) REVERT: 7 73 ARG cc_start: 0.8303 (mmm-85) cc_final: 0.8019 (tpp80) REVERT: 7 74 ASN cc_start: 0.8529 (p0) cc_final: 0.8291 (p0) REVERT: 7 96 LYS cc_start: 0.6941 (mptt) cc_final: 0.6461 (mmpt) REVERT: 8 4 LYS cc_start: 0.6877 (ttpp) cc_final: 0.6376 (ttmt) REVERT: 8 8 LYS cc_start: 0.7910 (mttt) cc_final: 0.7491 (mmtm) REVERT: 8 16 LYS cc_start: 0.8790 (mttt) cc_final: 0.8092 (mmpt) REVERT: 8 24 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.8172 (mtt-85) REVERT: 8 29 LYS cc_start: 0.8633 (mttt) cc_final: 0.8130 (mtmm) REVERT: 8 54 SER cc_start: 0.8292 (m) cc_final: 0.7959 (t) REVERT: 8 113 LYS cc_start: 0.8904 (OUTLIER) cc_final: 0.8404 (tptp) REVERT: 9 130 ARG cc_start: 0.8474 (ttm-80) cc_final: 0.8106 (ttm-80) REVERT: a 83 ARG cc_start: 0.7700 (ttm-80) cc_final: 0.7468 (ttm170) REVERT: a 84 CYS cc_start: 0.6457 (m) cc_final: 0.6042 (m) REVERT: b 42 GLU cc_start: 0.7682 (mm-30) cc_final: 0.7081 (mp0) REVERT: b 75 ARG cc_start: 0.7757 (mtt180) cc_final: 0.7273 (tpt90) REVERT: b 99 LYS cc_start: 0.7709 (mttt) cc_final: 0.7365 (mmtm) REVERT: c 35 LYS cc_start: 0.7969 (mttt) cc_final: 0.7441 (mtpt) REVERT: c 53 SER cc_start: 0.8560 (t) cc_final: 0.8327 (p) REVERT: d 29 LYS cc_start: 0.8542 (mttt) cc_final: 0.7901 (tmtt) REVERT: d 41 LEU cc_start: 0.8311 (mt) cc_final: 0.8042 (mt) REVERT: e 17 ARG cc_start: 0.8030 (ttp-170) cc_final: 0.7703 (ttp-170) REVERT: e 21 ARG cc_start: 0.7984 (ptm160) cc_final: 0.7070 (ptm-80) REVERT: f 13 TYR cc_start: 0.7654 (OUTLIER) cc_final: 0.7450 (m-80) REVERT: f 16 GLN cc_start: 0.7754 (mt0) cc_final: 0.7025 (mt0) REVERT: f 44 GLN cc_start: 0.7474 (mt0) cc_final: 0.6829 (mm110) REVERT: g 3 HIS cc_start: 0.6679 (OUTLIER) cc_final: 0.5666 (p90) REVERT: g 10 LYS cc_start: 0.6884 (mmmt) cc_final: 0.6683 (mmmm) REVERT: h 4 ARG cc_start: 0.7696 (OUTLIER) cc_final: 0.5761 (mpt180) REVERT: h 14 TYR cc_start: 0.8622 (m-80) cc_final: 0.7601 (m-80) REVERT: h 18 TYR cc_start: 0.8243 (m-80) cc_final: 0.7936 (m-80) REVERT: h 32 MET cc_start: 0.7466 (mmp) cc_final: 0.7253 (mmt) REVERT: h 58 LYS cc_start: 0.8087 (mttt) cc_final: 0.7865 (mtpt) REVERT: i 31 LYS cc_start: 0.8162 (mttt) cc_final: 0.7686 (mmtm) REVERT: i 80 ARG cc_start: 0.8437 (ptm-80) cc_final: 0.8080 (ptm160) outliers start: 443 outliers final: 310 residues processed: 1755 average time/residue: 1.1333 time to fit residues: 3382.6632 Evaluate side-chains 1812 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1452 time to evaluate : 6.193 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 41 ILE Chi-restraints excluded: chain D residue 44 LEU Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 158 ILE Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 28 LYS Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 73 VAL Chi-restraints excluded: chain E residue 77 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 101 ILE Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 110 VAL Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 155 LEU Chi-restraints excluded: chain E residue 159 CYS Chi-restraints excluded: chain E residue 212 ILE Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 253 HIS Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 324 CYS Chi-restraints excluded: chain F residue 21 GLU Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 39 SER Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 174 LEU Chi-restraints excluded: chain F residue 218 LYS Chi-restraints excluded: chain F residue 230 CYS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 246 ILE Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 272 VAL Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 282 SER Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 341 LEU Chi-restraints excluded: chain F residue 343 MET Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 38 GLU Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 148 ILE Chi-restraints excluded: chain G residue 151 THR Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 26 THR Chi-restraints excluded: chain H residue 28 SER Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain H residue 73 CYS Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 102 SER Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 178 ILE Chi-restraints excluded: chain H residue 181 SER Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 55 GLU Chi-restraints excluded: chain I residue 72 CYS Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 161 ASN Chi-restraints excluded: chain I residue 176 VAL Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain I residue 204 LEU Chi-restraints excluded: chain J residue 54 ILE Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 79 ARG Chi-restraints excluded: chain J residue 87 ARG Chi-restraints excluded: chain J residue 94 ILE Chi-restraints excluded: chain J residue 97 PHE Chi-restraints excluded: chain J residue 148 PHE Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain J residue 172 ASN Chi-restraints excluded: chain J residue 173 ASP Chi-restraints excluded: chain J residue 177 ILE Chi-restraints excluded: chain J residue 216 CYS Chi-restraints excluded: chain J residue 218 GLU Chi-restraints excluded: chain J residue 231 PHE Chi-restraints excluded: chain J residue 234 VAL Chi-restraints excluded: chain J residue 244 ASP Chi-restraints excluded: chain J residue 245 LEU Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 151 LEU Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain K residue 182 THR Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 8 LEU Chi-restraints excluded: chain L residue 11 VAL Chi-restraints excluded: chain L residue 20 HIS Chi-restraints excluded: chain L residue 21 VAL Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 108 LEU Chi-restraints excluded: chain L residue 129 LYS Chi-restraints excluded: chain L residue 136 ILE Chi-restraints excluded: chain L residue 147 THR Chi-restraints excluded: chain L residue 158 LEU Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 188 THR Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 75 VAL Chi-restraints excluded: chain M residue 84 SER Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 131 LEU Chi-restraints excluded: chain M residue 133 SER Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 68 VAL Chi-restraints excluded: chain N residue 101 VAL Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain N residue 131 VAL Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 32 ARG Chi-restraints excluded: chain O residue 73 ILE Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain P residue 16 SER Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 152 ILE Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 42 ASP Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 87 LEU Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 143 ASN Chi-restraints excluded: chain R residue 23 ARG Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 88 ILE Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain R residue 110 LEU Chi-restraints excluded: chain R residue 152 ILE Chi-restraints excluded: chain R residue 156 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 169 CYS Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain S residue 3 ILE Chi-restraints excluded: chain S residue 40 THR Chi-restraints excluded: chain S residue 74 HIS Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 84 SER Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 100 CYS Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 114 ASP Chi-restraints excluded: chain S residue 120 LEU Chi-restraints excluded: chain S residue 129 TYR Chi-restraints excluded: chain S residue 146 THR Chi-restraints excluded: chain S residue 168 SER Chi-restraints excluded: chain S residue 182 SER Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 13 VAL Chi-restraints excluded: chain T residue 16 CYS Chi-restraints excluded: chain T residue 58 SER Chi-restraints excluded: chain T residue 121 SER Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 154 ILE Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 60 LEU Chi-restraints excluded: chain U residue 107 THR Chi-restraints excluded: chain U residue 109 GLU Chi-restraints excluded: chain U residue 133 ILE Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain U residue 163 LEU Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 48 THR Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 117 ILE Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 151 THR Chi-restraints excluded: chain W residue 22 LEU Chi-restraints excluded: chain W residue 50 ASP Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 91 LEU Chi-restraints excluded: chain W residue 111 LYS Chi-restraints excluded: chain W residue 141 SER Chi-restraints excluded: chain X residue 43 VAL Chi-restraints excluded: chain X residue 46 CYS Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 60 LEU Chi-restraints excluded: chain X residue 70 VAL Chi-restraints excluded: chain X residue 71 ASP Chi-restraints excluded: chain X residue 81 VAL Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 94 VAL Chi-restraints excluded: chain Y residue 107 LYS Chi-restraints excluded: chain Y residue 108 TYR Chi-restraints excluded: chain Y residue 122 LYS Chi-restraints excluded: chain Y residue 139 ASN Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 163 THR Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 4 ASN Chi-restraints excluded: chain Z residue 32 SER Chi-restraints excluded: chain Z residue 46 SER Chi-restraints excluded: chain Z residue 62 ASN Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 32 ASP Chi-restraints excluded: chain 0 residue 37 PHE Chi-restraints excluded: chain 0 residue 39 LEU Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 39 SER Chi-restraints excluded: chain 1 residue 43 VAL Chi-restraints excluded: chain 1 residue 46 ILE Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 74 CYS Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 38 VAL Chi-restraints excluded: chain 2 residue 64 VAL Chi-restraints excluded: chain 2 residue 67 SER Chi-restraints excluded: chain 3 residue 11 THR Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 33 ILE Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 102 MET Chi-restraints excluded: chain 4 residue 6 ASN Chi-restraints excluded: chain 4 residue 18 LYS Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 132 THR Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 156 LEU Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 176 ILE Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 5 residue 224 ARG Chi-restraints excluded: chain 6 residue 17 LEU Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 50 ASN Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 101 SER Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 36 LYS Chi-restraints excluded: chain 7 residue 41 ILE Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 63 LEU Chi-restraints excluded: chain 7 residue 97 MET Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 8 residue 3 VAL Chi-restraints excluded: chain 8 residue 24 ARG Chi-restraints excluded: chain 8 residue 39 ASP Chi-restraints excluded: chain 8 residue 49 THR Chi-restraints excluded: chain 8 residue 55 ILE Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 69 ASN Chi-restraints excluded: chain 8 residue 76 VAL Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 79 VAL Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 8 residue 117 VAL Chi-restraints excluded: chain 8 residue 118 SER Chi-restraints excluded: chain 9 residue 45 VAL Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 71 LYS Chi-restraints excluded: chain 9 residue 85 VAL Chi-restraints excluded: chain 9 residue 95 VAL Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain 9 residue 120 THR Chi-restraints excluded: chain 9 residue 134 LEU Chi-restraints excluded: chain a residue 16 LYS Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain b residue 7 ILE Chi-restraints excluded: chain b residue 97 ILE Chi-restraints excluded: chain c residue 10 SER Chi-restraints excluded: chain c residue 72 THR Chi-restraints excluded: chain c residue 73 LEU Chi-restraints excluded: chain c residue 82 THR Chi-restraints excluded: chain d residue 11 PHE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 45 THR Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 56 ASP Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain f residue 13 TYR Chi-restraints excluded: chain f residue 15 CYS Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain g residue 3 HIS Chi-restraints excluded: chain h residue 4 ARG Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 16 THR Chi-restraints excluded: chain h residue 47 THR Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 64 THR Chi-restraints excluded: chain i residue 74 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 888 optimal weight: 0.7980 chunk 103 optimal weight: 10.0000 chunk 524 optimal weight: 0.9980 chunk 672 optimal weight: 0.8980 chunk 521 optimal weight: 1.9990 chunk 775 optimal weight: 2.9990 chunk 514 optimal weight: 0.8980 chunk 917 optimal weight: 9.9990 chunk 574 optimal weight: 9.9990 chunk 559 optimal weight: 10.0000 chunk 423 optimal weight: 3.9990 overall best weight: 1.1182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 253 HIS E 364 HIS F 285 HIS G 95 ASN J 240 ASN ** J 242 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN L 24 ASN L 90 GLN M 11 ASN M 77 ASN O 40 HIS P 15 GLN P 154 ASN P 159 HIS ** Q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 163 GLN R 68 HIS U 7 ASN ** U 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 15 GLN V 56 ASN ** W 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 78 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 111 GLN 3 115 GLN 4 63 GLN 5 121 HIS 5 250 ASN 6 27 GLN ** 6 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 23 ASN 8 70 ASN 9 59 ASN a 69 ASN ** e 11 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 20 ASN i 82 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7626 moved from start: 0.7704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.076 133935 Z= 0.149 Angle : 0.593 12.184 197022 Z= 0.302 Chirality : 0.035 0.326 24773 Planarity : 0.005 0.135 12011 Dihedral : 23.492 179.916 59488 Min Nonbonded Distance : 1.932 Molprobity Statistics. All-atom Clashscore : 13.40 Ramachandran Plot: Outliers : 0.54 % Allowed : 5.13 % Favored : 94.33 % Rotamer: Outliers : 5.67 % Allowed : 27.80 % Favored : 66.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.82 % 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: -0.12 (0.11), residues: 6124 helix: 1.83 (0.11), residues: 2222 sheet: -1.22 (0.17), residues: 878 loop : -1.20 (0.11), residues: 3024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP 5 242 HIS 0.032 0.001 HIS E 253 PHE 0.024 0.002 PHE U 158 TYR 0.020 0.001 TYR H 53 ARG 0.014 0.001 ARG V 71 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1859 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 311 poor density : 1548 time to evaluate : 6.283 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 14 SER cc_start: 0.7085 (p) cc_final: 0.6693 (p) REVERT: D 17 LYS cc_start: 0.8017 (mttm) cc_final: 0.7735 (mtmm) REVERT: D 79 SER cc_start: 0.8251 (p) cc_final: 0.7836 (t) REVERT: D 149 ARG cc_start: 0.7795 (ttt180) cc_final: 0.7140 (ttp80) REVERT: E 7 GLU cc_start: 0.6799 (mp0) cc_final: 0.6271 (mp0) REVERT: E 17 LEU cc_start: 0.8568 (OUTLIER) cc_final: 0.8156 (mm) REVERT: E 37 LYS cc_start: 0.7060 (mttt) cc_final: 0.6528 (mmtt) REVERT: E 81 CYS cc_start: 0.8673 (m) cc_final: 0.8074 (m) REVERT: E 135 ASN cc_start: 0.7334 (m-40) cc_final: 0.6391 (p0) REVERT: E 150 LYS cc_start: 0.7340 (mttt) cc_final: 0.6645 (mttt) REVERT: E 177 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7225 (mt-10) REVERT: E 274 GLU cc_start: 0.8090 (mt-10) cc_final: 0.7814 (mp0) REVERT: E 299 GLU cc_start: 0.8152 (mt-10) cc_final: 0.7505 (pt0) REVERT: E 301 LYS cc_start: 0.8161 (mttt) cc_final: 0.7923 (mppt) REVERT: E 322 LYS cc_start: 0.8633 (tttt) cc_final: 0.8380 (tttp) REVERT: E 324 CYS cc_start: 0.8785 (OUTLIER) cc_final: 0.7959 (p) REVERT: E 350 GLN cc_start: 0.7308 (mt0) cc_final: 0.6499 (tp-100) REVERT: F 21 GLU cc_start: 0.6224 (OUTLIER) cc_final: 0.5930 (tt0) REVERT: F 33 ARG cc_start: 0.7854 (OUTLIER) cc_final: 0.5927 (mtm110) REVERT: F 41 TYR cc_start: 0.8516 (t80) cc_final: 0.8202 (t80) REVERT: F 48 ARG cc_start: 0.7874 (mtp-110) cc_final: 0.7200 (ttm110) REVERT: F 106 LYS cc_start: 0.7967 (mmmt) cc_final: 0.7421 (mmtm) REVERT: F 119 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7816 (mt-10) REVERT: F 181 ASN cc_start: 0.7824 (t0) cc_final: 0.7591 (t0) REVERT: F 271 LYS cc_start: 0.6678 (tptt) cc_final: 0.6007 (tppt) REVERT: F 328 LEU cc_start: 0.8670 (tp) cc_final: 0.8180 (mm) REVERT: F 358 ARG cc_start: 0.7354 (mtt180) cc_final: 0.7082 (ptp-110) REVERT: F 365 LYS cc_start: 0.6127 (mttt) cc_final: 0.5334 (tppt) REVERT: F 370 LYS cc_start: 0.7469 (mttm) cc_final: 0.7177 (ttpt) REVERT: G 25 GLU cc_start: 0.5758 (OUTLIER) cc_final: 0.5216 (mt-10) REVERT: G 74 LYS cc_start: 0.7318 (mmmt) cc_final: 0.6681 (ttmt) REVERT: G 75 LYS cc_start: 0.7154 (OUTLIER) cc_final: 0.6682 (mptt) REVERT: G 94 LYS cc_start: 0.7727 (tttt) cc_final: 0.7182 (tptt) REVERT: G 136 TYR cc_start: 0.8279 (t80) cc_final: 0.7818 (t80) REVERT: G 147 LYS cc_start: 0.8168 (mmtt) cc_final: 0.7674 (ttpp) REVERT: G 161 LYS cc_start: 0.7365 (tptt) cc_final: 0.6985 (mttp) REVERT: H 108 ASN cc_start: 0.8185 (m110) cc_final: 0.7625 (m-40) REVERT: H 109 THR cc_start: 0.7423 (OUTLIER) cc_final: 0.7172 (t) REVERT: H 110 ARG cc_start: 0.6952 (tpt-90) cc_final: 0.6676 (tpp80) REVERT: H 173 LYS cc_start: 0.8288 (tptt) cc_final: 0.7545 (tptp) REVERT: I 52 LYS cc_start: 0.8186 (mtmt) cc_final: 0.7743 (mptt) REVERT: I 55 GLU cc_start: 0.7240 (OUTLIER) cc_final: 0.6792 (mm-30) REVERT: I 119 LYS cc_start: 0.8425 (mttt) cc_final: 0.7975 (ptmt) REVERT: I 146 GLN cc_start: 0.8588 (mt0) cc_final: 0.8054 (mt0) REVERT: I 159 MET cc_start: 0.6851 (tpp) cc_final: 0.6607 (tpp) REVERT: I 170 ARG cc_start: 0.6839 (mtp-110) cc_final: 0.6550 (mtp180) REVERT: I 218 LYS cc_start: 0.6518 (mttt) cc_final: 0.5893 (mtpt) REVERT: I 220 LYS cc_start: 0.7410 (mttt) cc_final: 0.6223 (tmtt) REVERT: J 70 LYS cc_start: 0.7667 (tttt) cc_final: 0.7096 (ttpt) REVERT: J 73 ARG cc_start: 0.8123 (ttt90) cc_final: 0.7713 (ttt-90) REVERT: J 75 ILE cc_start: 0.7681 (OUTLIER) cc_final: 0.7161 (pp) REVERT: J 81 LYS cc_start: 0.7653 (tmtp) cc_final: 0.7307 (ttpt) REVERT: J 86 GLN cc_start: 0.7697 (mt0) cc_final: 0.7474 (mt0) REVERT: J 87 ARG cc_start: 0.7920 (OUTLIER) cc_final: 0.7395 (mpt180) REVERT: J 97 PHE cc_start: 0.8070 (OUTLIER) cc_final: 0.6941 (t80) REVERT: J 151 TYR cc_start: 0.9155 (p90) cc_final: 0.8839 (p90) REVERT: J 158 LYS cc_start: 0.7703 (tttt) cc_final: 0.7342 (tptt) REVERT: J 172 ASN cc_start: 0.8293 (OUTLIER) cc_final: 0.7673 (p0) REVERT: J 191 GLU cc_start: 0.8198 (mm-30) cc_final: 0.7855 (mt-10) REVERT: J 199 ASP cc_start: 0.6575 (OUTLIER) cc_final: 0.6189 (t70) REVERT: J 231 PHE cc_start: 0.6811 (OUTLIER) cc_final: 0.6476 (t80) REVERT: J 252 GLN cc_start: 0.8396 (tt0) cc_final: 0.8010 (tt0) REVERT: J 259 MET cc_start: 0.7088 (ttt) cc_final: 0.6368 (ttp) REVERT: J 262 LYS cc_start: 0.7534 (tptm) cc_final: 0.7314 (ttmt) REVERT: J 263 LYS cc_start: 0.7516 (ttpt) cc_final: 0.6999 (tptp) REVERT: J 273 GLU cc_start: 0.5922 (tt0) cc_final: 0.5645 (pp20) REVERT: K 10 CYS cc_start: 0.9195 (m) cc_final: 0.8839 (m) REVERT: K 35 VAL cc_start: 0.8057 (OUTLIER) cc_final: 0.7799 (t) REVERT: K 36 ARG cc_start: 0.7459 (OUTLIER) cc_final: 0.7207 (mtm180) REVERT: K 47 TYR cc_start: 0.8464 (t80) cc_final: 0.8210 (t80) REVERT: K 161 GLN cc_start: 0.7057 (mm-40) cc_final: 0.6526 (mm110) REVERT: K 166 TYR cc_start: 0.7618 (t80) cc_final: 0.7245 (t80) REVERT: K 172 ASN cc_start: 0.6412 (m-40) cc_final: 0.5908 (m-40) REVERT: K 176 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7588 (mm-30) REVERT: K 177 LYS cc_start: 0.7147 (ttmp) cc_final: 0.6704 (tmtt) REVERT: K 179 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7843 (mm-30) REVERT: K 182 THR cc_start: 0.8450 (m) cc_final: 0.8120 (p) REVERT: K 183 GLU cc_start: 0.7435 (tt0) cc_final: 0.6738 (tm-30) REVERT: L 30 LYS cc_start: 0.8040 (ttpp) cc_final: 0.7360 (ttmt) REVERT: L 78 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7649 (mt-10) REVERT: L 95 CYS cc_start: 0.8244 (m) cc_final: 0.7829 (m) REVERT: L 105 GLU cc_start: 0.7189 (mp0) cc_final: 0.6490 (tt0) REVERT: L 134 LYS cc_start: 0.6100 (tmtt) cc_final: 0.5812 (mmtm) REVERT: L 159 SER cc_start: 0.7647 (OUTLIER) cc_final: 0.7342 (p) REVERT: L 162 LYS cc_start: 0.7173 (mttt) cc_final: 0.6885 (mmmt) REVERT: L 182 GLU cc_start: 0.8423 (tp30) cc_final: 0.6961 (pm20) REVERT: L 184 LEU cc_start: 0.7512 (mt) cc_final: 0.6944 (mm) REVERT: L 187 LYS cc_start: 0.8180 (tttt) cc_final: 0.7848 (tttt) REVERT: L 188 THR cc_start: 0.8071 (m) cc_final: 0.7864 (p) REVERT: M 94 TYR cc_start: 0.8901 (m-80) cc_final: 0.8672 (m-80) REVERT: M 96 TYR cc_start: 0.8762 (p90) cc_final: 0.8392 (p90) REVERT: M 110 GLU cc_start: 0.7110 (tp30) cc_final: 0.5955 (mp0) REVERT: M 123 GLU cc_start: 0.7450 (OUTLIER) cc_final: 0.7156 (mp0) REVERT: N 9 GLU cc_start: 0.7100 (tp30) cc_final: 0.6408 (pm20) REVERT: N 31 CYS cc_start: 0.8636 (t) cc_final: 0.8239 (t) REVERT: N 67 MET cc_start: 0.8205 (OUTLIER) cc_final: 0.7155 (pp-130) REVERT: N 79 GLU cc_start: 0.7160 (mp0) cc_final: 0.6582 (mp0) REVERT: N 103 GLU cc_start: 0.6843 (mp0) cc_final: 0.6523 (mp0) REVERT: N 105 PHE cc_start: 0.6630 (t80) cc_final: 0.6406 (t80) REVERT: N 124 THR cc_start: 0.8365 (OUTLIER) cc_final: 0.7917 (p) REVERT: N 127 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7700 (mt-10) REVERT: N 135 LYS cc_start: 0.7651 (mttt) cc_final: 0.7384 (mtpt) REVERT: O 5 PHE cc_start: 0.8446 (OUTLIER) cc_final: 0.8005 (p90) REVERT: O 32 ARG cc_start: 0.8141 (OUTLIER) cc_final: 0.7883 (mtt-85) REVERT: O 73 ILE cc_start: 0.8163 (OUTLIER) cc_final: 0.7854 (tt) REVERT: O 85 GLU cc_start: 0.7865 (tt0) cc_final: 0.7452 (pm20) REVERT: O 88 LYS cc_start: 0.7695 (mmtp) cc_final: 0.7234 (pttt) REVERT: O 138 LYS cc_start: 0.7838 (mtpt) cc_final: 0.7426 (mmtt) REVERT: P 33 LEU cc_start: 0.8347 (mm) cc_final: 0.8067 (mt) REVERT: P 137 ASP cc_start: 0.8517 (t0) cc_final: 0.8211 (t0) REVERT: P 146 ASN cc_start: 0.8574 (t0) cc_final: 0.8254 (t0) REVERT: P 177 VAL cc_start: 0.8494 (t) cc_final: 0.8139 (p) REVERT: P 182 SER cc_start: 0.8346 (m) cc_final: 0.8078 (t) REVERT: Q 30 LYS cc_start: 0.8299 (tttm) cc_final: 0.7815 (tptt) REVERT: Q 56 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7194 (mt-10) REVERT: Q 66 GLU cc_start: 0.8562 (tp30) cc_final: 0.8155 (tp30) REVERT: Q 70 ILE cc_start: 0.7879 (OUTLIER) cc_final: 0.7633 (mt) REVERT: Q 82 LYS cc_start: 0.8514 (pttt) cc_final: 0.7766 (mtpt) REVERT: Q 162 ARG cc_start: 0.7979 (ttp80) cc_final: 0.7563 (ttp-110) REVERT: Q 181 TYR cc_start: 0.8113 (t80) cc_final: 0.7697 (t80) REVERT: Q 189 ARG cc_start: 0.6913 (mtp85) cc_final: 0.6567 (ttt180) REVERT: Q 198 LYS cc_start: 0.6873 (mttt) cc_final: 0.6364 (mmmm) REVERT: R 44 TYR cc_start: 0.8008 (OUTLIER) cc_final: 0.7234 (m-80) REVERT: R 85 ARG cc_start: 0.6505 (ttm170) cc_final: 0.6244 (ttt-90) REVERT: R 119 PHE cc_start: 0.7050 (m-10) cc_final: 0.6706 (m-10) REVERT: R 149 ASP cc_start: 0.7275 (t0) cc_final: 0.6765 (t0) REVERT: R 199 LEU cc_start: 0.7468 (OUTLIER) cc_final: 0.7155 (mm) REVERT: R 205 GLU cc_start: 0.7329 (tt0) cc_final: 0.7078 (mt-10) REVERT: R 207 MET cc_start: 0.7283 (mmm) cc_final: 0.6929 (mmm) REVERT: R 224 ASP cc_start: 0.7732 (m-30) cc_final: 0.7139 (m-30) REVERT: R 228 ASN cc_start: 0.7696 (m-40) cc_final: 0.7179 (m110) REVERT: R 233 ASP cc_start: 0.6944 (p0) cc_final: 0.6573 (t70) REVERT: R 234 ASP cc_start: 0.7602 (t70) cc_final: 0.7232 (t70) REVERT: R 236 GLU cc_start: 0.8045 (tt0) cc_final: 0.7321 (tm-30) REVERT: R 237 GLN cc_start: 0.8285 (tp40) cc_final: 0.7689 (tp40) REVERT: R 245 LYS cc_start: 0.8058 (tttp) cc_final: 0.7571 (mmtm) REVERT: R 280 LYS cc_start: 0.7928 (mttt) cc_final: 0.7689 (mmtm) REVERT: S 58 TYR cc_start: 0.7942 (m-80) cc_final: 0.7710 (m-80) REVERT: S 74 HIS cc_start: 0.7850 (OUTLIER) cc_final: 0.7372 (p90) REVERT: S 85 ILE cc_start: 0.8051 (pt) cc_final: 0.7798 (pt) REVERT: S 98 LYS cc_start: 0.7582 (ttmt) cc_final: 0.7140 (ttmt) REVERT: S 128 LYS cc_start: 0.8183 (mmtt) cc_final: 0.7779 (ttmm) REVERT: S 136 VAL cc_start: 0.8730 (t) cc_final: 0.8446 (p) REVERT: S 153 LYS cc_start: 0.7557 (mmtp) cc_final: 0.7180 (mppt) REVERT: S 181 LYS cc_start: 0.8655 (mttt) cc_final: 0.7962 (tttm) REVERT: S 182 SER cc_start: 0.8963 (t) cc_final: 0.8559 (m) REVERT: T 35 ASN cc_start: 0.7437 (t0) cc_final: 0.7153 (p0) REVERT: T 132 LYS cc_start: 0.8069 (mmtt) cc_final: 0.7563 (mtmm) REVERT: T 134 LYS cc_start: 0.7212 (ttpt) cc_final: 0.6988 (ttpp) REVERT: T 135 ARG cc_start: 0.7130 (ptm-80) cc_final: 0.6788 (ptp-170) REVERT: U 36 MET cc_start: 0.8208 (ptm) cc_final: 0.7815 (ptp) REVERT: U 72 GLN cc_start: 0.7572 (tm-30) cc_final: 0.7245 (tm-30) REVERT: U 100 TYR cc_start: 0.8922 (t80) cc_final: 0.8679 (t80) REVERT: U 102 GLU cc_start: 0.8944 (mt-10) cc_final: 0.8589 (mt-10) REVERT: U 142 LEU cc_start: 0.7503 (mt) cc_final: 0.7072 (tp) REVERT: U 162 HIS cc_start: 0.8255 (p90) cc_final: 0.8042 (p90) REVERT: U 169 GLU cc_start: 0.8656 (mt-10) cc_final: 0.7977 (mp0) REVERT: V 9 ARG cc_start: 0.8314 (mtp180) cc_final: 0.8077 (mtp85) REVERT: V 84 ARG cc_start: 0.8172 (ptt-90) cc_final: 0.7786 (ptt90) REVERT: V 86 GLU cc_start: 0.7884 (pt0) cc_final: 0.7673 (pt0) REVERT: V 134 GLU cc_start: 0.7541 (mt-10) cc_final: 0.6668 (tm-30) REVERT: W 14 CYS cc_start: 0.7664 (m) cc_final: 0.7329 (p) REVERT: W 22 LEU cc_start: 0.7537 (mm) cc_final: 0.7252 (mt) REVERT: W 50 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.6781 (m-30) REVERT: W 53 GLU cc_start: 0.7403 (mt-10) cc_final: 0.6782 (pt0) REVERT: W 62 LYS cc_start: 0.7910 (tmtt) cc_final: 0.7644 (ttmt) REVERT: W 71 ASN cc_start: 0.7645 (t0) cc_final: 0.7360 (t0) REVERT: W 135 ARG cc_start: 0.7966 (ttm-80) cc_final: 0.7274 (mtp180) REVERT: X 64 PHE cc_start: 0.7547 (m-80) cc_final: 0.7322 (m-80) REVERT: X 75 ASN cc_start: 0.7461 (t0) cc_final: 0.7179 (p0) REVERT: X 86 ASP cc_start: 0.7177 (m-30) cc_final: 0.6963 (m-30) REVERT: Y 121 MET cc_start: 0.7414 (tpp) cc_final: 0.6991 (mmp) REVERT: Y 122 LYS cc_start: 0.8295 (tttm) cc_final: 0.7836 (mttt) REVERT: Y 133 MET cc_start: 0.7514 (mmt) cc_final: 0.7035 (mmm) REVERT: Y 134 CYS cc_start: 0.8921 (p) cc_final: 0.8637 (p) REVERT: Z 6 GLN cc_start: 0.8006 (mm-40) cc_final: 0.7585 (mt0) REVERT: Z 14 MET cc_start: 0.8566 (mmm) cc_final: 0.8174 (mmm) REVERT: Z 28 LYS cc_start: 0.7819 (tttt) cc_final: 0.7583 (tptp) REVERT: Z 36 LYS cc_start: 0.6815 (mmtt) cc_final: 0.6269 (ttmt) REVERT: Z 75 LYS cc_start: 0.8507 (mmtt) cc_final: 0.8246 (mmmm) REVERT: Z 113 ASN cc_start: 0.7140 (OUTLIER) cc_final: 0.6886 (m-40) REVERT: 0 19 ARG cc_start: 0.8061 (mmp80) cc_final: 0.7752 (mmm160) REVERT: 0 55 LYS cc_start: 0.8468 (mmmm) cc_final: 0.8210 (mmmm) REVERT: 0 67 LYS cc_start: 0.8017 (mtmp) cc_final: 0.7651 (ptmm) REVERT: 1 18 ARG cc_start: 0.7207 (mmt180) cc_final: 0.6837 (mmt-90) REVERT: 1 27 ASN cc_start: 0.7415 (t0) cc_final: 0.7093 (t0) REVERT: 1 28 THR cc_start: 0.8514 (t) cc_final: 0.8187 (t) REVERT: 1 30 GLU cc_start: 0.7378 (tm-30) cc_final: 0.7129 (tm-30) REVERT: 1 47 GLU cc_start: 0.7317 (mm-30) cc_final: 0.6972 (tp30) REVERT: 1 48 LYS cc_start: 0.7542 (tptt) cc_final: 0.6897 (mttt) REVERT: 1 69 LYS cc_start: 0.7870 (ttpt) cc_final: 0.7299 (tppp) REVERT: 1 72 ILE cc_start: 0.8743 (tt) cc_final: 0.8329 (pt) REVERT: 2 6 ASN cc_start: 0.7817 (m-40) cc_final: 0.7584 (m-40) REVERT: 2 8 LEU cc_start: 0.6692 (tp) cc_final: 0.6367 (tp) REVERT: 2 24 LYS cc_start: 0.7454 (tttp) cc_final: 0.7125 (ttpt) REVERT: 2 110 LYS cc_start: 0.8768 (ttpt) cc_final: 0.8374 (tppt) REVERT: 3 29 SER cc_start: 0.7551 (t) cc_final: 0.7235 (p) REVERT: 3 31 LEU cc_start: 0.8061 (OUTLIER) cc_final: 0.7782 (mt) REVERT: 3 39 ASN cc_start: 0.6863 (m110) cc_final: 0.6269 (m-40) REVERT: 3 42 LYS cc_start: 0.7531 (OUTLIER) cc_final: 0.6802 (mmmt) REVERT: 3 70 GLN cc_start: 0.7995 (mm-40) cc_final: 0.7389 (mm-40) REVERT: 3 72 TYR cc_start: 0.7425 (m-80) cc_final: 0.6873 (m-10) REVERT: 3 83 ARG cc_start: 0.7576 (mtt90) cc_final: 0.7223 (mtt90) REVERT: 3 97 LYS cc_start: 0.7819 (tptt) cc_final: 0.7246 (ptmm) REVERT: 3 102 MET cc_start: 0.6624 (OUTLIER) cc_final: 0.6342 (mtm) REVERT: 3 121 VAL cc_start: 0.7088 (t) cc_final: 0.6627 (m) REVERT: 4 30 MET cc_start: 0.8614 (ttp) cc_final: 0.8007 (ttp) REVERT: 4 32 ARG cc_start: 0.8316 (ptt90) cc_final: 0.7955 (mtm180) REVERT: 5 45 ILE cc_start: 0.6852 (mm) cc_final: 0.6593 (mm) REVERT: 5 59 ARG cc_start: 0.7637 (ttp80) cc_final: 0.7272 (ttp80) REVERT: 5 61 GLU cc_start: 0.7139 (mm-30) cc_final: 0.6708 (mm-30) REVERT: 5 63 GLU cc_start: 0.7783 (tm-30) cc_final: 0.7202 (mm-30) REVERT: 5 67 GLU cc_start: 0.8125 (tp30) cc_final: 0.7780 (tp30) REVERT: 5 73 GLU cc_start: 0.8298 (tt0) cc_final: 0.7599 (mm-30) REVERT: 5 99 LYS cc_start: 0.7619 (mmmm) cc_final: 0.7358 (mmmt) REVERT: 5 119 GLN cc_start: 0.8769 (mt0) cc_final: 0.8288 (mp10) REVERT: 5 195 GLU cc_start: 0.7769 (tp30) cc_final: 0.7261 (mp0) REVERT: 5 197 MET cc_start: 0.8373 (mtp) cc_final: 0.7922 (mtp) REVERT: 5 201 LEU cc_start: 0.8331 (OUTLIER) cc_final: 0.8016 (mm) REVERT: 5 255 ARG cc_start: 0.7640 (mtm-85) cc_final: 0.7409 (mtm-85) REVERT: 6 17 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7803 (mt) REVERT: 6 22 LYS cc_start: 0.7995 (mtmt) cc_final: 0.7616 (mmmm) REVERT: 6 26 TYR cc_start: 0.8211 (p90) cc_final: 0.7368 (p90) REVERT: 6 30 ARG cc_start: 0.7646 (ttm110) cc_final: 0.6839 (ttm-80) REVERT: 6 43 LYS cc_start: 0.6759 (tttp) cc_final: 0.6538 (tttp) REVERT: 6 71 HIS cc_start: 0.7755 (t70) cc_final: 0.7417 (t-90) REVERT: 6 86 LYS cc_start: 0.7532 (mmtt) cc_final: 0.7277 (mmtt) REVERT: 7 58 ARG cc_start: 0.7735 (mpp80) cc_final: 0.7160 (mtt90) REVERT: 7 73 ARG cc_start: 0.8065 (mmm-85) cc_final: 0.7679 (tpp80) REVERT: 7 80 ARG cc_start: 0.7994 (mmm160) cc_final: 0.7745 (mmm160) REVERT: 7 85 ARG cc_start: 0.8107 (mtm-85) cc_final: 0.7874 (ttm-80) REVERT: 7 96 LYS cc_start: 0.6943 (mptt) cc_final: 0.6458 (mmpt) REVERT: 7 115 GLU cc_start: 0.7593 (mt-10) cc_final: 0.7167 (tm-30) REVERT: 8 4 LYS cc_start: 0.6987 (ttpp) cc_final: 0.6429 (ttmm) REVERT: 8 8 LYS cc_start: 0.7920 (mttt) cc_final: 0.7537 (mmtm) REVERT: 8 16 LYS cc_start: 0.8762 (mttt) cc_final: 0.8144 (mmpt) REVERT: 8 29 LYS cc_start: 0.8501 (mttt) cc_final: 0.7979 (mtmm) REVERT: 8 44 ARG cc_start: 0.8195 (mtm180) cc_final: 0.7915 (mtp180) REVERT: 8 54 SER cc_start: 0.8205 (m) cc_final: 0.7893 (t) REVERT: 8 70 ASN cc_start: 0.8507 (OUTLIER) cc_final: 0.8243 (t0) REVERT: 8 113 LYS cc_start: 0.8886 (OUTLIER) cc_final: 0.8407 (tptp) REVERT: 9 64 SER cc_start: 0.9054 (m) cc_final: 0.8691 (p) REVERT: 9 130 ARG cc_start: 0.8456 (ttm-80) cc_final: 0.8075 (ttm-80) REVERT: a 7 TYR cc_start: 0.8796 (m-80) cc_final: 0.8334 (m-80) REVERT: a 43 LYS cc_start: 0.7944 (mttm) cc_final: 0.7688 (mmtp) REVERT: a 83 ARG cc_start: 0.7716 (ttm-80) cc_final: 0.7480 (ttm170) REVERT: a 84 CYS cc_start: 0.6595 (m) cc_final: 0.6208 (m) REVERT: b 42 GLU cc_start: 0.7723 (mm-30) cc_final: 0.7447 (mp0) REVERT: b 75 ARG cc_start: 0.7703 (mtt180) cc_final: 0.7263 (tpt90) REVERT: b 88 LYS cc_start: 0.8442 (tptp) cc_final: 0.8240 (tptt) REVERT: c 35 LYS cc_start: 0.7863 (mttt) cc_final: 0.7355 (mtpt) REVERT: c 53 SER cc_start: 0.8954 (t) cc_final: 0.8651 (p) REVERT: c 90 LYS cc_start: 0.4583 (mmmt) cc_final: 0.3668 (ttpt) REVERT: d 9 ARG cc_start: 0.7496 (ptp-170) cc_final: 0.7180 (mtp180) REVERT: d 29 LYS cc_start: 0.8483 (mttt) cc_final: 0.7821 (tmtt) REVERT: d 41 LEU cc_start: 0.8442 (mt) cc_final: 0.8174 (mt) REVERT: e 17 ARG cc_start: 0.7937 (ttp-170) cc_final: 0.7528 (ttp-170) REVERT: e 21 ARG cc_start: 0.7900 (ptm160) cc_final: 0.7051 (ptm-80) REVERT: f 13 TYR cc_start: 0.7705 (OUTLIER) cc_final: 0.7482 (m-80) REVERT: f 16 GLN cc_start: 0.7753 (mt0) cc_final: 0.6970 (mt0) REVERT: f 30 ARG cc_start: 0.8122 (mmm-85) cc_final: 0.7853 (mtm-85) REVERT: f 36 ASN cc_start: 0.6883 (t0) cc_final: 0.6489 (t0) REVERT: f 44 GLN cc_start: 0.7467 (mt0) cc_final: 0.6868 (mm110) REVERT: g 3 HIS cc_start: 0.6519 (OUTLIER) cc_final: 0.5368 (p90) REVERT: g 9 LYS cc_start: 0.7679 (tttm) cc_final: 0.7476 (tttp) REVERT: h 11 THR cc_start: 0.8935 (p) cc_final: 0.8572 (p) REVERT: h 14 TYR cc_start: 0.8529 (m-80) cc_final: 0.7581 (m-80) REVERT: h 18 TYR cc_start: 0.7951 (m-80) cc_final: 0.7649 (m-80) REVERT: h 32 MET cc_start: 0.7542 (mmp) cc_final: 0.7302 (mmt) REVERT: i 31 LYS cc_start: 0.8132 (mttt) cc_final: 0.7611 (mmtm) REVERT: i 82 GLN cc_start: 0.8526 (tt0) cc_final: 0.8284 (tt0) outliers start: 311 outliers final: 191 residues processed: 1723 average time/residue: 1.1426 time to fit residues: 3320.8025 Evaluate side-chains 1692 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 1462 time to evaluate : 6.178 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 44 LEU Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 101 ILE Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 253 HIS Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 324 CYS Chi-restraints excluded: chain E residue 360 SER Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 21 GLU Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 272 VAL Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 282 SER Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 318 SER Chi-restraints excluded: chain F residue 343 MET Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 80 LEU Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 73 CYS Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 111 ILE Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 164 VAL Chi-restraints excluded: chain I residue 26 LYS Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 55 GLU Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain I residue 204 LEU Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 87 ARG Chi-restraints excluded: chain J residue 97 PHE Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain J residue 172 ASN Chi-restraints excluded: chain J residue 173 ASP Chi-restraints excluded: chain J residue 199 ASP Chi-restraints excluded: chain J residue 216 CYS Chi-restraints excluded: chain J residue 231 PHE Chi-restraints excluded: chain J residue 244 ASP Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 36 ARG Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 151 LEU Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 66 PHE Chi-restraints excluded: chain L residue 74 PHE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 158 LEU Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 60 VAL Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 131 LEU Chi-restraints excluded: chain N residue 42 LEU Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 32 ARG Chi-restraints excluded: chain O residue 73 ILE Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain P residue 16 SER Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 152 ILE Chi-restraints excluded: chain P residue 198 LEU Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 88 ILE Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain R residue 156 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain S residue 18 HIS Chi-restraints excluded: chain S residue 74 HIS Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 86 THR Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 100 CYS Chi-restraints excluded: chain S residue 120 LEU Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 25 THR Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 60 LEU Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 48 THR Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 117 ILE Chi-restraints excluded: chain V residue 133 THR Chi-restraints excluded: chain V residue 151 THR Chi-restraints excluded: chain W residue 41 LEU Chi-restraints excluded: chain W residue 50 ASP Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain X residue 46 CYS Chi-restraints excluded: chain X residue 70 VAL Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 94 VAL Chi-restraints excluded: chain X residue 99 SER Chi-restraints excluded: chain Y residue 108 TYR Chi-restraints excluded: chain Y residue 151 PHE Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 163 THR Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 37 PHE Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 1 residue 43 VAL Chi-restraints excluded: chain 1 residue 46 ILE Chi-restraints excluded: chain 1 residue 83 THR Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 64 VAL Chi-restraints excluded: chain 3 residue 11 THR Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 102 MET Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 4 residue 18 LYS Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 132 THR Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 152 THR Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 196 ASP Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 6 residue 17 LEU Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 101 SER Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 8 residue 3 VAL Chi-restraints excluded: chain 8 residue 55 ILE Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 69 ASN Chi-restraints excluded: chain 8 residue 70 ASN Chi-restraints excluded: chain 8 residue 76 VAL Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 9 residue 45 VAL Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 71 LYS Chi-restraints excluded: chain 9 residue 95 VAL Chi-restraints excluded: chain a residue 16 LYS Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 61 ASP Chi-restraints excluded: chain b residue 7 ILE Chi-restraints excluded: chain b residue 97 ILE Chi-restraints excluded: chain c residue 10 SER Chi-restraints excluded: chain d residue 11 PHE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 43 LEU Chi-restraints excluded: chain d residue 45 THR Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain f residue 13 TYR Chi-restraints excluded: chain f residue 15 CYS Chi-restraints excluded: chain g residue 3 HIS Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 80 LYS Chi-restraints excluded: chain i residue 37 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 567 optimal weight: 4.9990 chunk 366 optimal weight: 10.0000 chunk 548 optimal weight: 7.9990 chunk 276 optimal weight: 10.0000 chunk 180 optimal weight: 30.0000 chunk 177 optimal weight: 10.0000 chunk 583 optimal weight: 9.9990 chunk 625 optimal weight: 4.9990 chunk 453 optimal weight: 5.9990 chunk 85 optimal weight: 10.0000 chunk 721 optimal weight: 3.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 50 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 211 HIS E 162 GLN ** E 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 253 HIS F 94 ASN F 268 HIS F 285 HIS G 95 ASN J 86 GLN J 225 GLN ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN L 58 HIS M 11 ASN M 35 ASN M 42 GLN ** N 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 66 ASN P 15 GLN P 159 HIS ** Q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 163 GLN R 68 HIS ** S 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 7 ASN V 49 GLN V 56 ASN ** W 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 GLN 1 78 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 106 GLN 3 115 GLN ** 4 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 27 GLN 8 70 ASN 9 59 ASN e 20 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7729 moved from start: 0.7810 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.084 133935 Z= 0.381 Angle : 0.706 13.072 197022 Z= 0.357 Chirality : 0.041 0.328 24773 Planarity : 0.006 0.139 12011 Dihedral : 23.471 179.818 59476 Min Nonbonded Distance : 1.792 Molprobity Statistics. All-atom Clashscore : 13.30 Ramachandran Plot: Outliers : 0.52 % Allowed : 6.29 % Favored : 93.19 % Rotamer: Outliers : 6.64 % Allowed : 27.44 % Favored : 65.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.27 % 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: -0.36 (0.11), residues: 6124 helix: 1.47 (0.11), residues: 2236 sheet: -1.19 (0.17), residues: 837 loop : -1.29 (0.11), residues: 3051 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP 5 242 HIS 0.010 0.002 HIS U 147 PHE 0.031 0.002 PHE F 170 TYR 0.028 0.002 TYR X 102 ARG 0.014 0.001 ARG 5 231 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1821 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 1457 time to evaluate : 6.236 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: D 17 LYS cc_start: 0.7952 (mttm) cc_final: 0.7619 (mtmm) REVERT: D 149 ARG cc_start: 0.7887 (ttt180) cc_final: 0.7143 (ttp80) REVERT: D 176 ASP cc_start: 0.8723 (t70) cc_final: 0.8483 (t70) REVERT: E 7 GLU cc_start: 0.7007 (mp0) cc_final: 0.6744 (mp0) REVERT: E 37 LYS cc_start: 0.7083 (mttt) cc_final: 0.6527 (mmtt) REVERT: E 135 ASN cc_start: 0.7599 (m-40) cc_final: 0.6758 (p0) REVERT: E 150 LYS cc_start: 0.7395 (mttt) cc_final: 0.6711 (mttt) REVERT: E 209 ASN cc_start: 0.7888 (m-40) cc_final: 0.7377 (m110) REVERT: E 253 HIS cc_start: 0.7616 (OUTLIER) cc_final: 0.6844 (m90) REVERT: E 274 GLU cc_start: 0.8337 (mt-10) cc_final: 0.7911 (mp0) REVERT: E 292 SER cc_start: 0.8156 (p) cc_final: 0.7630 (p) REVERT: E 301 LYS cc_start: 0.8083 (mttt) cc_final: 0.7779 (mppt) REVERT: E 316 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6941 (mp0) REVERT: E 322 LYS cc_start: 0.8683 (tttt) cc_final: 0.8429 (tttp) REVERT: E 350 GLN cc_start: 0.7279 (mt0) cc_final: 0.6404 (tp40) REVERT: F 21 GLU cc_start: 0.6352 (OUTLIER) cc_final: 0.6067 (mt-10) REVERT: F 33 ARG cc_start: 0.8042 (OUTLIER) cc_final: 0.6003 (mtm110) REVERT: F 41 TYR cc_start: 0.8613 (t80) cc_final: 0.8289 (t80) REVERT: F 48 ARG cc_start: 0.8149 (mtp-110) cc_final: 0.7532 (ttm110) REVERT: F 106 LYS cc_start: 0.8083 (mmmt) cc_final: 0.7565 (mmtm) REVERT: F 119 GLU cc_start: 0.8101 (mt-10) cc_final: 0.7839 (mt-10) REVERT: F 271 LYS cc_start: 0.6791 (tptt) cc_final: 0.6125 (tppt) REVERT: F 328 LEU cc_start: 0.8585 (tp) cc_final: 0.8014 (mm) REVERT: F 358 ARG cc_start: 0.7404 (mtt180) cc_final: 0.7080 (ptp-110) REVERT: G 25 GLU cc_start: 0.5776 (OUTLIER) cc_final: 0.5227 (mt-10) REVERT: G 74 LYS cc_start: 0.7340 (mmmt) cc_final: 0.6699 (ttmt) REVERT: G 75 LYS cc_start: 0.7101 (OUTLIER) cc_final: 0.6681 (mptt) REVERT: G 147 LYS cc_start: 0.8161 (mmtt) cc_final: 0.7622 (ttpp) REVERT: G 161 LYS cc_start: 0.7314 (tptt) cc_final: 0.6933 (mttp) REVERT: H 108 ASN cc_start: 0.8135 (m110) cc_final: 0.7834 (m-40) REVERT: H 109 THR cc_start: 0.7631 (OUTLIER) cc_final: 0.7369 (t) REVERT: H 110 ARG cc_start: 0.7367 (tpt-90) cc_final: 0.7059 (tpp80) REVERT: H 173 LYS cc_start: 0.8325 (tptt) cc_final: 0.7607 (tptp) REVERT: I 52 LYS cc_start: 0.8238 (mtmt) cc_final: 0.7769 (mptt) REVERT: I 55 GLU cc_start: 0.7155 (OUTLIER) cc_final: 0.6819 (mm-30) REVERT: I 119 LYS cc_start: 0.8472 (mttt) cc_final: 0.7967 (ptmt) REVERT: I 146 GLN cc_start: 0.8677 (mt0) cc_final: 0.8177 (mt0) REVERT: I 159 MET cc_start: 0.6873 (tpp) cc_final: 0.6670 (tpp) REVERT: I 170 ARG cc_start: 0.6861 (mtp-110) cc_final: 0.6314 (mtp180) REVERT: I 218 LYS cc_start: 0.6830 (mttt) cc_final: 0.6154 (mtpt) REVERT: I 220 LYS cc_start: 0.7281 (mttt) cc_final: 0.6338 (tmtt) REVERT: J 70 LYS cc_start: 0.7717 (tttt) cc_final: 0.7138 (ttpt) REVERT: J 75 ILE cc_start: 0.7592 (OUTLIER) cc_final: 0.6933 (pp) REVERT: J 78 GLN cc_start: 0.7859 (OUTLIER) cc_final: 0.7462 (tm-30) REVERT: J 79 ARG cc_start: 0.7762 (mtm-85) cc_final: 0.7257 (mtm180) REVERT: J 81 LYS cc_start: 0.7807 (tmtp) cc_final: 0.7433 (ttpt) REVERT: J 87 ARG cc_start: 0.8090 (OUTLIER) cc_final: 0.7550 (mpt180) REVERT: J 158 LYS cc_start: 0.7664 (tttt) cc_final: 0.7228 (tptt) REVERT: J 191 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7977 (mt-10) REVERT: J 199 ASP cc_start: 0.6580 (OUTLIER) cc_final: 0.6139 (t70) REVERT: J 225 GLN cc_start: 0.7133 (tp40) cc_final: 0.6852 (tp-100) REVERT: J 231 PHE cc_start: 0.6903 (OUTLIER) cc_final: 0.6482 (t80) REVERT: J 247 ARG cc_start: 0.7466 (OUTLIER) cc_final: 0.7101 (ttm110) REVERT: J 252 GLN cc_start: 0.7934 (tt0) cc_final: 0.7529 (tt0) REVERT: J 253 LYS cc_start: 0.6982 (tppt) cc_final: 0.6653 (tttm) REVERT: J 262 LYS cc_start: 0.7522 (tptm) cc_final: 0.7302 (ttmt) REVERT: J 263 LYS cc_start: 0.7543 (ttpt) cc_final: 0.7002 (tptp) REVERT: J 273 GLU cc_start: 0.5864 (tt0) cc_final: 0.5561 (pp20) REVERT: K 10 CYS cc_start: 0.9205 (m) cc_final: 0.8883 (m) REVERT: K 36 ARG cc_start: 0.7765 (OUTLIER) cc_final: 0.6987 (ttp80) REVERT: K 47 TYR cc_start: 0.8515 (t80) cc_final: 0.8209 (t80) REVERT: K 161 GLN cc_start: 0.7060 (mm-40) cc_final: 0.6533 (mm110) REVERT: K 176 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7555 (mm-30) REVERT: K 177 LYS cc_start: 0.7321 (ttmp) cc_final: 0.6840 (tmtt) REVERT: K 179 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7841 (mm-30) REVERT: K 182 THR cc_start: 0.8523 (m) cc_final: 0.8311 (t) REVERT: K 183 GLU cc_start: 0.7450 (tt0) cc_final: 0.6745 (tm-30) REVERT: L 8 LEU cc_start: 0.7923 (OUTLIER) cc_final: 0.7623 (mm) REVERT: L 10 ASN cc_start: 0.7839 (p0) cc_final: 0.7420 (p0) REVERT: L 30 LYS cc_start: 0.8030 (ttpp) cc_final: 0.7446 (ttmt) REVERT: L 95 CYS cc_start: 0.8539 (m) cc_final: 0.8080 (m) REVERT: L 134 LYS cc_start: 0.6215 (tmtt) cc_final: 0.5837 (mmtm) REVERT: L 162 LYS cc_start: 0.7257 (mttt) cc_final: 0.6985 (mmmt) REVERT: L 182 GLU cc_start: 0.8476 (tp30) cc_final: 0.7402 (mm-30) REVERT: L 187 LYS cc_start: 0.8184 (tttt) cc_final: 0.7872 (tttt) REVERT: M 96 TYR cc_start: 0.8928 (p90) cc_final: 0.8609 (p90) REVERT: M 110 GLU cc_start: 0.7347 (tp30) cc_final: 0.6135 (mp0) REVERT: M 111 MET cc_start: 0.7775 (ttt) cc_final: 0.7401 (ttt) REVERT: M 123 GLU cc_start: 0.7407 (OUTLIER) cc_final: 0.7063 (mp0) REVERT: N 31 CYS cc_start: 0.8616 (t) cc_final: 0.8399 (t) REVERT: N 43 CYS cc_start: 0.8726 (p) cc_final: 0.7957 (p) REVERT: N 48 ILE cc_start: 0.7449 (OUTLIER) cc_final: 0.7225 (mt) REVERT: N 67 MET cc_start: 0.8314 (OUTLIER) cc_final: 0.7003 (pp-130) REVERT: N 79 GLU cc_start: 0.7378 (mp0) cc_final: 0.6904 (mp0) REVERT: N 102 LEU cc_start: 0.7286 (OUTLIER) cc_final: 0.6975 (tp) REVERT: N 103 GLU cc_start: 0.6660 (mp0) cc_final: 0.6275 (mp0) REVERT: N 105 PHE cc_start: 0.6626 (t80) cc_final: 0.6113 (t80) REVERT: N 124 THR cc_start: 0.8423 (OUTLIER) cc_final: 0.7909 (p) REVERT: N 127 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7654 (mt-10) REVERT: N 130 GLN cc_start: 0.8702 (mt0) cc_final: 0.8454 (mt0) REVERT: N 135 LYS cc_start: 0.7580 (mttt) cc_final: 0.7329 (mtpt) REVERT: O 5 PHE cc_start: 0.8524 (OUTLIER) cc_final: 0.8185 (p90) REVERT: O 73 ILE cc_start: 0.8015 (OUTLIER) cc_final: 0.7749 (tt) REVERT: O 85 GLU cc_start: 0.8086 (tt0) cc_final: 0.7594 (pm20) REVERT: O 88 LYS cc_start: 0.7692 (mmtp) cc_final: 0.7245 (pttt) REVERT: P 15 GLN cc_start: 0.7820 (mm-40) cc_final: 0.7037 (mm110) REVERT: P 110 ILE cc_start: 0.7582 (mm) cc_final: 0.7212 (mp) REVERT: P 117 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.8100 (tt) REVERT: P 137 ASP cc_start: 0.8558 (t0) cc_final: 0.8257 (t0) REVERT: P 144 ARG cc_start: 0.7701 (OUTLIER) cc_final: 0.7486 (mmm-85) REVERT: P 146 ASN cc_start: 0.8758 (t0) cc_final: 0.8527 (t0) REVERT: Q 30 LYS cc_start: 0.8232 (tttm) cc_final: 0.7743 (tptt) REVERT: Q 56 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7159 (mt-10) REVERT: Q 66 GLU cc_start: 0.8488 (tp30) cc_final: 0.7919 (tp30) REVERT: Q 70 ILE cc_start: 0.7907 (OUTLIER) cc_final: 0.7518 (mt) REVERT: Q 82 LYS cc_start: 0.8455 (pttt) cc_final: 0.7817 (mtpt) REVERT: Q 150 GLU cc_start: 0.7920 (tp30) cc_final: 0.7155 (mm-30) REVERT: Q 181 TYR cc_start: 0.7878 (t80) cc_final: 0.7388 (t80) REVERT: Q 189 ARG cc_start: 0.6881 (mtp85) cc_final: 0.6259 (ttm110) REVERT: Q 198 LYS cc_start: 0.6722 (mttt) cc_final: 0.6441 (mmmm) REVERT: R 23 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.6116 (tmt170) REVERT: R 44 TYR cc_start: 0.8112 (OUTLIER) cc_final: 0.7339 (m-80) REVERT: R 118 GLN cc_start: 0.6451 (mp10) cc_final: 0.6140 (mp10) REVERT: R 119 PHE cc_start: 0.7088 (m-10) cc_final: 0.6717 (m-10) REVERT: R 124 LYS cc_start: 0.7438 (mttt) cc_final: 0.6962 (mmtt) REVERT: R 149 ASP cc_start: 0.7437 (t0) cc_final: 0.7027 (t0) REVERT: R 199 LEU cc_start: 0.7563 (OUTLIER) cc_final: 0.7282 (mm) REVERT: R 205 GLU cc_start: 0.7355 (tt0) cc_final: 0.7103 (mt-10) REVERT: R 207 MET cc_start: 0.7214 (mmm) cc_final: 0.6886 (mmm) REVERT: R 224 ASP cc_start: 0.7742 (m-30) cc_final: 0.7289 (m-30) REVERT: R 228 ASN cc_start: 0.7654 (m-40) cc_final: 0.7397 (m-40) REVERT: R 236 GLU cc_start: 0.8049 (tt0) cc_final: 0.7344 (tm-30) REVERT: R 237 GLN cc_start: 0.8310 (tp40) cc_final: 0.7756 (tp40) REVERT: R 245 LYS cc_start: 0.8285 (tttp) cc_final: 0.7678 (mmtm) REVERT: R 248 GLN cc_start: 0.7245 (mt0) cc_final: 0.6940 (mt0) REVERT: R 280 LYS cc_start: 0.8033 (mttt) cc_final: 0.7799 (mmtm) REVERT: S 58 TYR cc_start: 0.8076 (m-80) cc_final: 0.7856 (m-80) REVERT: S 74 HIS cc_start: 0.7834 (OUTLIER) cc_final: 0.7416 (p90) REVERT: S 85 ILE cc_start: 0.8103 (pt) cc_final: 0.7782 (pt) REVERT: S 98 LYS cc_start: 0.7513 (ttmt) cc_final: 0.7006 (ttmt) REVERT: S 128 LYS cc_start: 0.8221 (mmtt) cc_final: 0.7846 (ttmm) REVERT: S 136 VAL cc_start: 0.8753 (t) cc_final: 0.8439 (p) REVERT: S 181 LYS cc_start: 0.8667 (mttt) cc_final: 0.8025 (tttt) REVERT: S 182 SER cc_start: 0.8906 (OUTLIER) cc_final: 0.8484 (m) REVERT: T 135 ARG cc_start: 0.7365 (ptm-80) cc_final: 0.6845 (ptp-170) REVERT: U 36 MET cc_start: 0.8234 (ptm) cc_final: 0.7832 (ptp) REVERT: U 102 GLU cc_start: 0.8949 (mt-10) cc_final: 0.8520 (mt-10) REVERT: U 137 GLU cc_start: 0.7362 (mt-10) cc_final: 0.6927 (mp0) REVERT: U 150 GLN cc_start: 0.7980 (mt0) cc_final: 0.7656 (mt0) REVERT: U 169 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8025 (mp0) REVERT: V 49 GLN cc_start: 0.8016 (tp-100) cc_final: 0.7320 (tt0) REVERT: V 84 ARG cc_start: 0.8302 (ptt-90) cc_final: 0.7951 (ptt90) REVERT: V 134 GLU cc_start: 0.7583 (mt-10) cc_final: 0.7077 (tm-30) REVERT: W 14 CYS cc_start: 0.7690 (m) cc_final: 0.7131 (p) REVERT: W 50 ASP cc_start: 0.7503 (m-30) cc_final: 0.6740 (m-30) REVERT: W 53 GLU cc_start: 0.7190 (mt-10) cc_final: 0.6654 (pt0) REVERT: W 62 LYS cc_start: 0.8027 (tmtt) cc_final: 0.7699 (ttmt) REVERT: W 71 ASN cc_start: 0.7649 (t0) cc_final: 0.7312 (t0) REVERT: W 88 CYS cc_start: 0.8352 (m) cc_final: 0.8091 (m) REVERT: W 111 LYS cc_start: 0.7718 (OUTLIER) cc_final: 0.7326 (mtmt) REVERT: W 135 ARG cc_start: 0.7909 (ttm-80) cc_final: 0.7232 (mtp180) REVERT: W 141 SER cc_start: 0.8807 (p) cc_final: 0.8584 (p) REVERT: X 75 ASN cc_start: 0.7412 (t0) cc_final: 0.6987 (p0) REVERT: X 86 ASP cc_start: 0.7255 (m-30) cc_final: 0.6945 (m-30) REVERT: X 87 GLU cc_start: 0.7546 (mt-10) cc_final: 0.7188 (tt0) REVERT: X 121 ARG cc_start: 0.6518 (tmm-80) cc_final: 0.6076 (tmm-80) REVERT: Y 107 LYS cc_start: 0.7004 (OUTLIER) cc_final: 0.6710 (ptpp) REVERT: Y 121 MET cc_start: 0.7366 (tpp) cc_final: 0.6946 (mmp) REVERT: Y 122 LYS cc_start: 0.8291 (tttm) cc_final: 0.7905 (mttt) REVERT: Y 133 MET cc_start: 0.7620 (mmt) cc_final: 0.7211 (mmm) REVERT: Z 6 GLN cc_start: 0.8135 (mm-40) cc_final: 0.7720 (mt0) REVERT: Z 8 SER cc_start: 0.8281 (p) cc_final: 0.8034 (t) REVERT: Z 14 MET cc_start: 0.8561 (mmm) cc_final: 0.8213 (mmm) REVERT: Z 28 LYS cc_start: 0.7968 (tttt) cc_final: 0.7714 (tptp) REVERT: Z 36 LYS cc_start: 0.6852 (mmtt) cc_final: 0.6459 (ttmt) REVERT: Z 63 HIS cc_start: 0.8056 (p90) cc_final: 0.7845 (p90) REVERT: Z 75 LYS cc_start: 0.8566 (mmtt) cc_final: 0.8293 (mmmm) REVERT: Z 113 ASN cc_start: 0.7296 (OUTLIER) cc_final: 0.6960 (m-40) REVERT: 0 19 ARG cc_start: 0.8152 (mmp80) cc_final: 0.7776 (mmm160) REVERT: 0 67 LYS cc_start: 0.8062 (mtmp) cc_final: 0.7674 (ptmm) REVERT: 1 18 ARG cc_start: 0.7546 (mmt180) cc_final: 0.7061 (mmt-90) REVERT: 1 27 ASN cc_start: 0.7425 (t0) cc_final: 0.6874 (t0) REVERT: 1 28 THR cc_start: 0.8451 (OUTLIER) cc_final: 0.8040 (t) REVERT: 1 30 GLU cc_start: 0.7355 (tm-30) cc_final: 0.7143 (tm-30) REVERT: 1 47 GLU cc_start: 0.7199 (mm-30) cc_final: 0.6955 (tp30) REVERT: 1 48 LYS cc_start: 0.7497 (tptt) cc_final: 0.6836 (mttt) REVERT: 1 64 LYS cc_start: 0.7539 (OUTLIER) cc_final: 0.7219 (ttpt) REVERT: 1 69 LYS cc_start: 0.7856 (ttpt) cc_final: 0.7624 (ttmt) REVERT: 1 72 ILE cc_start: 0.8773 (OUTLIER) cc_final: 0.8433 (pt) REVERT: 2 6 ASN cc_start: 0.7871 (m-40) cc_final: 0.7621 (m-40) REVERT: 2 110 LYS cc_start: 0.8750 (ttpt) cc_final: 0.8383 (tppt) REVERT: 3 29 SER cc_start: 0.7828 (t) cc_final: 0.7470 (p) REVERT: 3 31 LEU cc_start: 0.7854 (OUTLIER) cc_final: 0.7618 (mt) REVERT: 3 39 ASN cc_start: 0.6710 (m110) cc_final: 0.6188 (m-40) REVERT: 3 42 LYS cc_start: 0.7611 (OUTLIER) cc_final: 0.6847 (mttp) REVERT: 3 83 ARG cc_start: 0.7638 (mtt90) cc_final: 0.7162 (mtt90) REVERT: 3 97 LYS cc_start: 0.7860 (tptt) cc_final: 0.7302 (ptmm) REVERT: 3 102 MET cc_start: 0.6650 (tpt) cc_final: 0.6313 (mtp) REVERT: 3 106 GLN cc_start: 0.8239 (mm-40) cc_final: 0.7684 (mm110) REVERT: 3 121 VAL cc_start: 0.7348 (OUTLIER) cc_final: 0.6796 (m) REVERT: 4 30 MET cc_start: 0.8653 (ttp) cc_final: 0.8001 (ttp) REVERT: 4 32 ARG cc_start: 0.8296 (ptt90) cc_final: 0.7909 (mtm180) REVERT: 5 61 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6744 (mm-30) REVERT: 5 63 GLU cc_start: 0.7730 (tm-30) cc_final: 0.7178 (mm-30) REVERT: 5 67 GLU cc_start: 0.8127 (tp30) cc_final: 0.7721 (tp30) REVERT: 5 73 GLU cc_start: 0.8314 (tt0) cc_final: 0.7675 (mm-30) REVERT: 5 84 PHE cc_start: 0.8155 (m-80) cc_final: 0.7876 (m-80) REVERT: 5 119 GLN cc_start: 0.8525 (mt0) cc_final: 0.8017 (mp10) REVERT: 5 195 GLU cc_start: 0.7761 (tp30) cc_final: 0.7234 (mp0) REVERT: 5 197 MET cc_start: 0.8532 (mtp) cc_final: 0.8144 (mtp) REVERT: 5 201 LEU cc_start: 0.8410 (OUTLIER) cc_final: 0.8121 (mm) REVERT: 6 26 TYR cc_start: 0.8283 (p90) cc_final: 0.7473 (p90) REVERT: 6 30 ARG cc_start: 0.7668 (ttm110) cc_final: 0.6869 (ttm-80) REVERT: 6 71 HIS cc_start: 0.7796 (t70) cc_final: 0.7469 (t-90) REVERT: 7 73 ARG cc_start: 0.8336 (mmm-85) cc_final: 0.8006 (tpp80) REVERT: 7 96 LYS cc_start: 0.6888 (mptt) cc_final: 0.6411 (mmpt) REVERT: 8 4 LYS cc_start: 0.6996 (ttpp) cc_final: 0.6510 (ttmt) REVERT: 8 8 LYS cc_start: 0.7894 (mttt) cc_final: 0.7491 (mmtm) REVERT: 8 16 LYS cc_start: 0.8774 (mttt) cc_final: 0.8112 (mmpt) REVERT: 8 29 LYS cc_start: 0.8544 (mttt) cc_final: 0.7966 (mtmm) REVERT: 8 54 SER cc_start: 0.8226 (m) cc_final: 0.7913 (t) REVERT: 8 70 ASN cc_start: 0.8219 (OUTLIER) cc_final: 0.7890 (t0) REVERT: 8 113 LYS cc_start: 0.9035 (OUTLIER) cc_final: 0.8404 (tptp) REVERT: a 83 ARG cc_start: 0.7826 (ttm-80) cc_final: 0.7594 (ttm170) REVERT: a 84 CYS cc_start: 0.6634 (m) cc_final: 0.6257 (m) REVERT: b 42 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7401 (mp0) REVERT: b 75 ARG cc_start: 0.7748 (mtt180) cc_final: 0.7262 (tpt90) REVERT: c 35 LYS cc_start: 0.7987 (mttt) cc_final: 0.7501 (mtpt) REVERT: c 53 SER cc_start: 0.8774 (t) cc_final: 0.8294 (p) REVERT: d 9 ARG cc_start: 0.7689 (ptp-170) cc_final: 0.7403 (mtp180) REVERT: d 29 LYS cc_start: 0.8567 (mttt) cc_final: 0.7967 (tmtt) REVERT: e 8 ARG cc_start: 0.8206 (mmp80) cc_final: 0.7746 (ttm170) REVERT: e 17 ARG cc_start: 0.8030 (ttp-170) cc_final: 0.7666 (ttp-170) REVERT: e 21 ARG cc_start: 0.8005 (ptm160) cc_final: 0.7148 (ptm-80) REVERT: f 8 GLN cc_start: 0.7867 (mt0) cc_final: 0.7617 (mt0) REVERT: f 16 GLN cc_start: 0.7745 (mt0) cc_final: 0.6977 (mt0) REVERT: f 44 GLN cc_start: 0.7452 (mt0) cc_final: 0.6787 (mm110) REVERT: g 3 HIS cc_start: 0.7018 (OUTLIER) cc_final: 0.6106 (p90) REVERT: h 4 ARG cc_start: 0.7497 (OUTLIER) cc_final: 0.5328 (mpt180) REVERT: h 14 TYR cc_start: 0.8652 (m-80) cc_final: 0.7667 (m-80) REVERT: h 18 TYR cc_start: 0.8292 (m-80) cc_final: 0.7928 (m-80) REVERT: h 32 MET cc_start: 0.7714 (mmp) cc_final: 0.7464 (mmt) REVERT: i 31 LYS cc_start: 0.8277 (mttt) cc_final: 0.7703 (mmtm) outliers start: 364 outliers final: 256 residues processed: 1667 average time/residue: 1.1743 time to fit residues: 3327.8064 Evaluate side-chains 1714 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1413 time to evaluate : 6.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 15 ILE Chi-restraints excluded: chain D residue 41 ILE Chi-restraints excluded: chain D residue 44 LEU Chi-restraints excluded: chain D residue 49 ILE Chi-restraints excluded: chain D residue 77 ILE Chi-restraints excluded: chain D residue 90 CYS Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 158 ILE Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 101 ILE Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 110 VAL Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 253 HIS Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 324 CYS Chi-restraints excluded: chain E residue 333 ILE Chi-restraints excluded: chain E residue 360 SER Chi-restraints excluded: chain F residue 21 GLU Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 39 SER Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain F residue 198 ASN Chi-restraints excluded: chain F residue 230 CYS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 246 ILE Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 282 SER Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 318 SER Chi-restraints excluded: chain F residue 335 LEU Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 80 LEU Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain G residue 148 ILE Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain H residue 73 CYS Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 164 VAL Chi-restraints excluded: chain H residue 178 ILE Chi-restraints excluded: chain H residue 181 SER Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 55 GLU Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 161 ASN Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 78 GLN Chi-restraints excluded: chain J residue 87 ARG Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain J residue 173 ASP Chi-restraints excluded: chain J residue 189 LEU Chi-restraints excluded: chain J residue 199 ASP Chi-restraints excluded: chain J residue 213 THR Chi-restraints excluded: chain J residue 216 CYS Chi-restraints excluded: chain J residue 218 GLU Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 231 PHE Chi-restraints excluded: chain J residue 244 ASP Chi-restraints excluded: chain J residue 247 ARG Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 36 ARG Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 151 LEU Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 8 LEU Chi-restraints excluded: chain L residue 11 VAL Chi-restraints excluded: chain L residue 31 LYS Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 74 PHE Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 158 LEU Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 171 TYR Chi-restraints excluded: chain L residue 188 THR Chi-restraints excluded: chain M residue 21 VAL Chi-restraints excluded: chain M residue 26 ASN Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 63 THR Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 131 LEU Chi-restraints excluded: chain N residue 42 LEU Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 61 ILE Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 32 ARG Chi-restraints excluded: chain O residue 73 ILE Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain P residue 16 SER Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 117 LEU Chi-restraints excluded: chain P residue 144 ARG Chi-restraints excluded: chain P residue 152 ILE Chi-restraints excluded: chain P residue 198 LEU Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 42 ASP Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 23 ARG Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain R residue 110 LEU Chi-restraints excluded: chain R residue 152 ILE Chi-restraints excluded: chain R residue 156 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain S residue 40 THR Chi-restraints excluded: chain S residue 74 HIS Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 100 CYS Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 114 ASP Chi-restraints excluded: chain S residue 182 SER Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 58 SER Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 154 ILE Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 25 THR Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 60 LEU Chi-restraints excluded: chain U residue 71 GLU Chi-restraints excluded: chain U residue 109 GLU Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 48 THR Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 133 THR Chi-restraints excluded: chain V residue 151 THR Chi-restraints excluded: chain W residue 41 LEU Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 111 LYS Chi-restraints excluded: chain W residue 123 ARG Chi-restraints excluded: chain X residue 43 VAL Chi-restraints excluded: chain X residue 46 CYS Chi-restraints excluded: chain X residue 70 VAL Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 94 VAL Chi-restraints excluded: chain X residue 99 SER Chi-restraints excluded: chain Y residue 107 LYS Chi-restraints excluded: chain Y residue 108 TYR Chi-restraints excluded: chain Y residue 115 LEU Chi-restraints excluded: chain Y residue 139 ASN Chi-restraints excluded: chain Y residue 151 PHE Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 163 THR Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 32 SER Chi-restraints excluded: chain Z residue 46 SER Chi-restraints excluded: chain Z residue 49 VAL Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 32 ASP Chi-restraints excluded: chain 0 residue 37 PHE Chi-restraints excluded: chain 0 residue 39 LEU Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 0 residue 59 THR Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 43 VAL Chi-restraints excluded: chain 1 residue 46 ILE Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 64 LYS Chi-restraints excluded: chain 1 residue 68 VAL Chi-restraints excluded: chain 1 residue 72 ILE Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 67 SER Chi-restraints excluded: chain 3 residue 11 THR Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 82 LEU Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 3 residue 121 VAL Chi-restraints excluded: chain 4 residue 18 LYS Chi-restraints excluded: chain 4 residue 50 ILE Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 152 THR Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 6 residue 17 LEU Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 50 ASN Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 101 SER Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 33 TYR Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 63 LEU Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 8 residue 3 VAL Chi-restraints excluded: chain 8 residue 38 ILE Chi-restraints excluded: chain 8 residue 39 ASP Chi-restraints excluded: chain 8 residue 55 ILE Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 69 ASN Chi-restraints excluded: chain 8 residue 70 ASN Chi-restraints excluded: chain 8 residue 76 VAL Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 79 VAL Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 46 ILE Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 71 LYS Chi-restraints excluded: chain 9 residue 95 VAL Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain a residue 16 LYS Chi-restraints excluded: chain a residue 17 SER Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 61 ASP Chi-restraints excluded: chain b residue 24 THR Chi-restraints excluded: chain b residue 65 ILE Chi-restraints excluded: chain b residue 97 ILE Chi-restraints excluded: chain c residue 10 SER Chi-restraints excluded: chain c residue 62 THR Chi-restraints excluded: chain d residue 11 PHE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 43 LEU Chi-restraints excluded: chain d residue 45 THR Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain f residue 15 CYS Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain g residue 3 HIS Chi-restraints excluded: chain h residue 4 ARG Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 26 ILE Chi-restraints excluded: chain h residue 38 LEU Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain i residue 37 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 834 optimal weight: 2.9990 chunk 879 optimal weight: 6.9990 chunk 802 optimal weight: 0.2980 chunk 855 optimal weight: 5.9990 chunk 878 optimal weight: 0.9990 chunk 514 optimal weight: 9.9990 chunk 372 optimal weight: 5.9990 chunk 671 optimal weight: 5.9990 chunk 262 optimal weight: 8.9990 chunk 772 optimal weight: 7.9990 chunk 808 optimal weight: 10.0000 overall best weight: 3.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 50 HIS ** D 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 162 GLN ** E 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 253 HIS F 285 HIS J 86 GLN ** J 242 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN M 42 GLN ** N 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 106 ASN P 154 ASN P 159 HIS ** Q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 84 ASN ** Q 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 163 GLN R 68 HIS S 7 ASN ** S 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 7 ASN 1 78 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 115 GLN ** 4 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 59 ASN e 20 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7695 moved from start: 0.7925 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 133935 Z= 0.250 Angle : 0.637 12.273 197022 Z= 0.325 Chirality : 0.037 0.405 24773 Planarity : 0.005 0.139 12011 Dihedral : 23.470 179.730 59476 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 13.39 Ramachandran Plot: Outliers : 0.47 % Allowed : 5.63 % Favored : 93.89 % Rotamer: Outliers : 6.02 % Allowed : 28.26 % Favored : 65.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.27 % 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: -0.32 (0.11), residues: 6124 helix: 1.52 (0.11), residues: 2234 sheet: -1.20 (0.17), residues: 859 loop : -1.26 (0.11), residues: 3031 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP 5 242 HIS 0.011 0.001 HIS E 253 PHE 0.025 0.002 PHE F 170 TYR 0.029 0.002 TYR P 128 ARG 0.013 0.001 ARG 5 231 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1785 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1455 time to evaluate : 6.302 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: D 17 LYS cc_start: 0.7945 (mttm) cc_final: 0.7622 (mtmm) REVERT: D 72 LYS cc_start: 0.8120 (pttt) cc_final: 0.7370 (tptt) REVERT: D 107 MET cc_start: 0.7344 (mtm) cc_final: 0.6119 (ptp) REVERT: D 149 ARG cc_start: 0.7851 (ttt180) cc_final: 0.7112 (ttp80) REVERT: D 176 ASP cc_start: 0.8639 (t70) cc_final: 0.8374 (t0) REVERT: E 7 GLU cc_start: 0.6989 (mp0) cc_final: 0.6498 (mp0) REVERT: E 17 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8321 (mm) REVERT: E 37 LYS cc_start: 0.7001 (mttt) cc_final: 0.6451 (mmtt) REVERT: E 135 ASN cc_start: 0.7590 (m-40) cc_final: 0.6726 (p0) REVERT: E 150 LYS cc_start: 0.7324 (mttt) cc_final: 0.6653 (mttt) REVERT: E 177 GLU cc_start: 0.7600 (mt-10) cc_final: 0.7289 (mt-10) REVERT: E 209 ASN cc_start: 0.7868 (m-40) cc_final: 0.7413 (m110) REVERT: E 274 GLU cc_start: 0.8366 (mt-10) cc_final: 0.7912 (mp0) REVERT: E 292 SER cc_start: 0.8213 (p) cc_final: 0.7904 (p) REVERT: E 301 LYS cc_start: 0.8071 (mttt) cc_final: 0.7811 (mppt) REVERT: E 322 LYS cc_start: 0.8627 (tttt) cc_final: 0.8336 (tttp) REVERT: E 350 GLN cc_start: 0.7351 (mt0) cc_final: 0.6470 (tp40) REVERT: F 21 GLU cc_start: 0.6286 (OUTLIER) cc_final: 0.6025 (mt-10) REVERT: F 33 ARG cc_start: 0.7997 (OUTLIER) cc_final: 0.5978 (mtm110) REVERT: F 41 TYR cc_start: 0.8624 (t80) cc_final: 0.8244 (t80) REVERT: F 48 ARG cc_start: 0.8108 (mtp-110) cc_final: 0.7505 (ttm110) REVERT: F 106 LYS cc_start: 0.8090 (mmmt) cc_final: 0.7580 (mmtm) REVERT: F 119 GLU cc_start: 0.8077 (mt-10) cc_final: 0.7812 (mt-10) REVERT: F 271 LYS cc_start: 0.6786 (tptt) cc_final: 0.6115 (tppt) REVERT: F 328 LEU cc_start: 0.8616 (tp) cc_final: 0.8167 (mm) REVERT: F 358 ARG cc_start: 0.7355 (mtt180) cc_final: 0.7028 (ptp-110) REVERT: F 370 LYS cc_start: 0.7579 (mttm) cc_final: 0.7249 (pttt) REVERT: G 25 GLU cc_start: 0.5740 (OUTLIER) cc_final: 0.5258 (mt-10) REVERT: G 74 LYS cc_start: 0.7324 (mmmt) cc_final: 0.6687 (ttmt) REVERT: G 75 LYS cc_start: 0.7111 (OUTLIER) cc_final: 0.6698 (mptt) REVERT: G 147 LYS cc_start: 0.8147 (mmtt) cc_final: 0.7652 (ttpp) REVERT: G 161 LYS cc_start: 0.7280 (tptt) cc_final: 0.6926 (mttp) REVERT: H 58 MET cc_start: 0.7580 (tpp) cc_final: 0.7202 (ttt) REVERT: H 108 ASN cc_start: 0.8246 (m110) cc_final: 0.7845 (m-40) REVERT: H 109 THR cc_start: 0.7655 (OUTLIER) cc_final: 0.7380 (t) REVERT: H 110 ARG cc_start: 0.7503 (tpt-90) cc_final: 0.7113 (tpp80) REVERT: H 173 LYS cc_start: 0.8318 (tptt) cc_final: 0.7573 (tptp) REVERT: I 52 LYS cc_start: 0.8241 (mtmt) cc_final: 0.7767 (mptt) REVERT: I 55 GLU cc_start: 0.7140 (OUTLIER) cc_final: 0.6725 (mm-30) REVERT: I 119 LYS cc_start: 0.8469 (mttt) cc_final: 0.8024 (ptmt) REVERT: I 146 GLN cc_start: 0.8605 (mt0) cc_final: 0.8099 (mt0) REVERT: I 170 ARG cc_start: 0.6837 (mtp-110) cc_final: 0.6317 (mtp180) REVERT: I 218 LYS cc_start: 0.6837 (mttt) cc_final: 0.6150 (mtpt) REVERT: I 220 LYS cc_start: 0.7340 (mttt) cc_final: 0.6146 (tmtt) REVERT: J 70 LYS cc_start: 0.7644 (tttt) cc_final: 0.7118 (ttpt) REVERT: J 73 ARG cc_start: 0.8036 (ttt90) cc_final: 0.7709 (ttt90) REVERT: J 75 ILE cc_start: 0.7563 (OUTLIER) cc_final: 0.6819 (pp) REVERT: J 78 GLN cc_start: 0.7847 (OUTLIER) cc_final: 0.7455 (tm-30) REVERT: J 79 ARG cc_start: 0.7749 (mtm-85) cc_final: 0.7021 (mtm180) REVERT: J 81 LYS cc_start: 0.7798 (tmtp) cc_final: 0.7417 (ttpt) REVERT: J 87 ARG cc_start: 0.8051 (OUTLIER) cc_final: 0.7504 (mpt180) REVERT: J 97 PHE cc_start: 0.8087 (OUTLIER) cc_final: 0.7138 (t80) REVERT: J 158 LYS cc_start: 0.7805 (tttt) cc_final: 0.7406 (tptt) REVERT: J 172 ASN cc_start: 0.8397 (OUTLIER) cc_final: 0.7669 (p0) REVERT: J 191 GLU cc_start: 0.8304 (mm-30) cc_final: 0.7975 (mt-10) REVERT: J 199 ASP cc_start: 0.6631 (OUTLIER) cc_final: 0.6188 (t70) REVERT: J 231 PHE cc_start: 0.6754 (OUTLIER) cc_final: 0.6418 (t80) REVERT: J 252 GLN cc_start: 0.8026 (tt0) cc_final: 0.7567 (tt0) REVERT: J 253 LYS cc_start: 0.6990 (tppt) cc_final: 0.6668 (tttm) REVERT: J 259 MET cc_start: 0.6837 (ttt) cc_final: 0.6344 (ttp) REVERT: J 263 LYS cc_start: 0.7562 (ttpt) cc_final: 0.7028 (tptp) REVERT: J 273 GLU cc_start: 0.6139 (tt0) cc_final: 0.5801 (pp20) REVERT: K 10 CYS cc_start: 0.9293 (m) cc_final: 0.8957 (m) REVERT: K 35 VAL cc_start: 0.8197 (OUTLIER) cc_final: 0.7693 (m) REVERT: K 36 ARG cc_start: 0.7753 (OUTLIER) cc_final: 0.7400 (mtm180) REVERT: K 47 TYR cc_start: 0.8485 (t80) cc_final: 0.8159 (t80) REVERT: K 161 GLN cc_start: 0.7060 (mm-40) cc_final: 0.6522 (mm110) REVERT: K 166 TYR cc_start: 0.7657 (t80) cc_final: 0.7287 (t80) REVERT: K 176 GLU cc_start: 0.7946 (mm-30) cc_final: 0.7524 (mm-30) REVERT: K 177 LYS cc_start: 0.7441 (ttmp) cc_final: 0.6988 (tmtt) REVERT: K 179 GLU cc_start: 0.8117 (mm-30) cc_final: 0.7847 (mm-30) REVERT: K 182 THR cc_start: 0.8487 (m) cc_final: 0.8163 (p) REVERT: K 183 GLU cc_start: 0.7446 (tt0) cc_final: 0.6774 (tm-30) REVERT: L 8 LEU cc_start: 0.7871 (OUTLIER) cc_final: 0.7613 (mm) REVERT: L 10 ASN cc_start: 0.7705 (p0) cc_final: 0.7249 (p0) REVERT: L 30 LYS cc_start: 0.7991 (ttpp) cc_final: 0.7381 (ttmt) REVERT: L 95 CYS cc_start: 0.8542 (m) cc_final: 0.8067 (m) REVERT: L 134 LYS cc_start: 0.6104 (tmtt) cc_final: 0.5767 (mmtm) REVERT: L 162 LYS cc_start: 0.7324 (mttt) cc_final: 0.7041 (mmmt) REVERT: L 182 GLU cc_start: 0.8463 (tp30) cc_final: 0.7392 (mm-30) REVERT: M 94 TYR cc_start: 0.8742 (m-80) cc_final: 0.8488 (m-80) REVERT: M 96 TYR cc_start: 0.8824 (p90) cc_final: 0.8515 (p90) REVERT: M 110 GLU cc_start: 0.7330 (tp30) cc_final: 0.6135 (mp0) REVERT: M 111 MET cc_start: 0.7723 (ttt) cc_final: 0.7364 (ttt) REVERT: M 123 GLU cc_start: 0.7383 (OUTLIER) cc_final: 0.7040 (mp0) REVERT: N 31 CYS cc_start: 0.8648 (t) cc_final: 0.8278 (t) REVERT: N 48 ILE cc_start: 0.7431 (OUTLIER) cc_final: 0.7171 (mt) REVERT: N 67 MET cc_start: 0.8293 (OUTLIER) cc_final: 0.6986 (pp-130) REVERT: N 79 GLU cc_start: 0.7178 (mp0) cc_final: 0.6672 (mp0) REVERT: N 102 LEU cc_start: 0.7371 (OUTLIER) cc_final: 0.7057 (tp) REVERT: N 103 GLU cc_start: 0.6628 (mp0) cc_final: 0.6247 (mp0) REVERT: N 124 THR cc_start: 0.8389 (OUTLIER) cc_final: 0.7888 (p) REVERT: N 127 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7617 (mt-10) REVERT: N 135 LYS cc_start: 0.7633 (mttt) cc_final: 0.7389 (mtpt) REVERT: O 5 PHE cc_start: 0.8649 (OUTLIER) cc_final: 0.8318 (p90) REVERT: O 73 ILE cc_start: 0.8008 (OUTLIER) cc_final: 0.7726 (tt) REVERT: O 85 GLU cc_start: 0.8123 (tt0) cc_final: 0.7554 (pm20) REVERT: O 88 LYS cc_start: 0.7689 (mmtp) cc_final: 0.7246 (pttt) REVERT: P 117 LEU cc_start: 0.8452 (OUTLIER) cc_final: 0.8049 (tt) REVERT: P 137 ASP cc_start: 0.8542 (t0) cc_final: 0.8220 (t0) REVERT: P 146 ASN cc_start: 0.8756 (t0) cc_final: 0.8341 (t0) REVERT: P 177 VAL cc_start: 0.8356 (t) cc_final: 0.7963 (p) REVERT: Q 30 LYS cc_start: 0.8147 (tttm) cc_final: 0.7723 (tptt) REVERT: Q 33 ILE cc_start: 0.8104 (mm) cc_final: 0.7901 (mt) REVERT: Q 56 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7215 (mt-10) REVERT: Q 66 GLU cc_start: 0.8468 (tp30) cc_final: 0.7891 (tp30) REVERT: Q 70 ILE cc_start: 0.7918 (OUTLIER) cc_final: 0.7512 (mt) REVERT: Q 82 LYS cc_start: 0.8432 (pttt) cc_final: 0.8078 (ttmt) REVERT: Q 181 TYR cc_start: 0.7861 (t80) cc_final: 0.7373 (t80) REVERT: Q 189 ARG cc_start: 0.6843 (mtp85) cc_final: 0.6548 (ttt180) REVERT: Q 198 LYS cc_start: 0.6544 (mttt) cc_final: 0.6323 (mmmm) REVERT: R 23 ARG cc_start: 0.8784 (OUTLIER) cc_final: 0.8492 (tpt170) REVERT: R 44 TYR cc_start: 0.8017 (OUTLIER) cc_final: 0.7199 (m-80) REVERT: R 118 GLN cc_start: 0.6437 (mp10) cc_final: 0.6133 (mp10) REVERT: R 119 PHE cc_start: 0.7009 (m-10) cc_final: 0.6703 (m-10) REVERT: R 124 LYS cc_start: 0.7468 (mttt) cc_final: 0.6973 (mmtt) REVERT: R 149 ASP cc_start: 0.7359 (t0) cc_final: 0.6919 (t0) REVERT: R 199 LEU cc_start: 0.7533 (OUTLIER) cc_final: 0.7264 (mm) REVERT: R 205 GLU cc_start: 0.7348 (tt0) cc_final: 0.7102 (mt-10) REVERT: R 207 MET cc_start: 0.7256 (mmm) cc_final: 0.6873 (mmm) REVERT: R 224 ASP cc_start: 0.7725 (m-30) cc_final: 0.7239 (m-30) REVERT: R 228 ASN cc_start: 0.7664 (m-40) cc_final: 0.7418 (m-40) REVERT: R 233 ASP cc_start: 0.7122 (p0) cc_final: 0.6437 (t70) REVERT: R 236 GLU cc_start: 0.8041 (tt0) cc_final: 0.7307 (tm-30) REVERT: R 237 GLN cc_start: 0.8242 (tp40) cc_final: 0.7672 (tp40) REVERT: R 245 LYS cc_start: 0.8297 (tttp) cc_final: 0.7715 (mmtm) REVERT: R 248 GLN cc_start: 0.7079 (mt0) cc_final: 0.6773 (mt0) REVERT: R 280 LYS cc_start: 0.8011 (mttt) cc_final: 0.7772 (mmtm) REVERT: S 58 TYR cc_start: 0.8044 (m-80) cc_final: 0.7830 (m-80) REVERT: S 74 HIS cc_start: 0.7813 (OUTLIER) cc_final: 0.7327 (p90) REVERT: S 85 ILE cc_start: 0.8100 (pt) cc_final: 0.7843 (pt) REVERT: S 98 LYS cc_start: 0.7496 (ttmt) cc_final: 0.6986 (ttmt) REVERT: S 102 LEU cc_start: 0.8886 (tp) cc_final: 0.8598 (mt) REVERT: S 128 LYS cc_start: 0.8218 (mmtt) cc_final: 0.7839 (ttmm) REVERT: S 181 LYS cc_start: 0.8680 (mttt) cc_final: 0.8014 (tttt) REVERT: S 182 SER cc_start: 0.8939 (OUTLIER) cc_final: 0.8521 (m) REVERT: T 121 SER cc_start: 0.8332 (OUTLIER) cc_final: 0.7776 (p) REVERT: T 135 ARG cc_start: 0.7317 (ptm-80) cc_final: 0.6793 (ptp-170) REVERT: U 36 MET cc_start: 0.8244 (ptm) cc_final: 0.7857 (ptp) REVERT: U 102 GLU cc_start: 0.8941 (mt-10) cc_final: 0.8601 (mt-10) REVERT: U 137 GLU cc_start: 0.7261 (mt-10) cc_final: 0.6874 (mp0) REVERT: U 142 LEU cc_start: 0.7438 (mt) cc_final: 0.6980 (tp) REVERT: U 150 GLN cc_start: 0.8030 (mt0) cc_final: 0.7777 (mt0) REVERT: U 169 GLU cc_start: 0.8630 (mt-10) cc_final: 0.8020 (mp0) REVERT: V 9 ARG cc_start: 0.8278 (mtp180) cc_final: 0.8057 (mtp85) REVERT: V 49 GLN cc_start: 0.7972 (tp-100) cc_final: 0.7208 (tt0) REVERT: V 84 ARG cc_start: 0.8261 (ptt-90) cc_final: 0.7892 (ptt90) REVERT: V 134 GLU cc_start: 0.7509 (mt-10) cc_final: 0.7219 (tm-30) REVERT: W 14 CYS cc_start: 0.7714 (m) cc_final: 0.7113 (p) REVERT: W 50 ASP cc_start: 0.7596 (OUTLIER) cc_final: 0.6972 (m-30) REVERT: W 53 GLU cc_start: 0.7205 (mt-10) cc_final: 0.6659 (pt0) REVERT: W 62 LYS cc_start: 0.7980 (tmtt) cc_final: 0.7664 (ttmt) REVERT: W 71 ASN cc_start: 0.7592 (t0) cc_final: 0.7284 (t0) REVERT: W 88 CYS cc_start: 0.8494 (m) cc_final: 0.8128 (m) REVERT: W 111 LYS cc_start: 0.7741 (OUTLIER) cc_final: 0.7356 (mtmt) REVERT: W 135 ARG cc_start: 0.7887 (ttm-80) cc_final: 0.7232 (mtp180) REVERT: X 41 LYS cc_start: 0.7718 (mmtm) cc_final: 0.6520 (tppt) REVERT: X 75 ASN cc_start: 0.7487 (t0) cc_final: 0.7123 (p0) REVERT: X 87 GLU cc_start: 0.7744 (mt-10) cc_final: 0.7528 (tt0) REVERT: X 92 ILE cc_start: 0.7492 (mt) cc_final: 0.7123 (mt) REVERT: X 121 ARG cc_start: 0.6513 (tmm-80) cc_final: 0.6076 (tmm-80) REVERT: Y 107 LYS cc_start: 0.6989 (OUTLIER) cc_final: 0.6679 (ptpp) REVERT: Y 121 MET cc_start: 0.7355 (tpp) cc_final: 0.6945 (mmp) REVERT: Y 122 LYS cc_start: 0.8279 (tttm) cc_final: 0.7901 (mttt) REVERT: Y 133 MET cc_start: 0.7593 (mmt) cc_final: 0.7176 (mmm) REVERT: Z 6 GLN cc_start: 0.8094 (mm-40) cc_final: 0.7691 (mt0) REVERT: Z 14 MET cc_start: 0.8556 (mmm) cc_final: 0.8202 (mmm) REVERT: Z 28 LYS cc_start: 0.7891 (tttt) cc_final: 0.7630 (tptp) REVERT: Z 36 LYS cc_start: 0.6900 (mmtt) cc_final: 0.6521 (ttmt) REVERT: Z 75 LYS cc_start: 0.8537 (mmtt) cc_final: 0.8297 (mmmm) REVERT: Z 90 ASN cc_start: 0.8272 (OUTLIER) cc_final: 0.8040 (p0) REVERT: Z 113 ASN cc_start: 0.7296 (OUTLIER) cc_final: 0.6964 (m-40) REVERT: 0 19 ARG cc_start: 0.8151 (mmp80) cc_final: 0.7802 (mmm160) REVERT: 0 34 LYS cc_start: 0.7292 (ptpt) cc_final: 0.6767 (mtpp) REVERT: 0 67 LYS cc_start: 0.7998 (mtmp) cc_final: 0.7657 (ptmm) REVERT: 1 18 ARG cc_start: 0.7499 (mmt180) cc_final: 0.6996 (mmt-90) REVERT: 1 27 ASN cc_start: 0.7307 (t0) cc_final: 0.6723 (t0) REVERT: 1 28 THR cc_start: 0.8525 (OUTLIER) cc_final: 0.8115 (t) REVERT: 1 47 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6816 (tp30) REVERT: 1 48 LYS cc_start: 0.7435 (tptt) cc_final: 0.6760 (mttt) REVERT: 1 64 LYS cc_start: 0.7638 (OUTLIER) cc_final: 0.7297 (ttpt) REVERT: 1 69 LYS cc_start: 0.7881 (ttpt) cc_final: 0.7643 (ttmt) REVERT: 1 72 ILE cc_start: 0.8749 (OUTLIER) cc_final: 0.8429 (pt) REVERT: 2 6 ASN cc_start: 0.8006 (m-40) cc_final: 0.7743 (m-40) REVERT: 2 110 LYS cc_start: 0.8743 (ttpt) cc_final: 0.8391 (tppt) REVERT: 3 29 SER cc_start: 0.7882 (t) cc_final: 0.7532 (p) REVERT: 3 31 LEU cc_start: 0.7976 (OUTLIER) cc_final: 0.7759 (mt) REVERT: 3 39 ASN cc_start: 0.6688 (m110) cc_final: 0.6160 (m-40) REVERT: 3 42 LYS cc_start: 0.7620 (OUTLIER) cc_final: 0.6844 (mttp) REVERT: 3 83 ARG cc_start: 0.7633 (mtt90) cc_final: 0.7168 (mtt90) REVERT: 3 97 LYS cc_start: 0.7817 (tptt) cc_final: 0.7217 (ptmm) REVERT: 3 102 MET cc_start: 0.6624 (tpt) cc_final: 0.6381 (mtp) REVERT: 3 121 VAL cc_start: 0.7240 (OUTLIER) cc_final: 0.6709 (m) REVERT: 4 30 MET cc_start: 0.8618 (ttp) cc_final: 0.8354 (ttp) REVERT: 4 32 ARG cc_start: 0.8274 (ptt90) cc_final: 0.7899 (mtm180) REVERT: 5 61 GLU cc_start: 0.7190 (mm-30) cc_final: 0.6726 (mm-30) REVERT: 5 63 GLU cc_start: 0.7746 (tm-30) cc_final: 0.7228 (mm-30) REVERT: 5 67 GLU cc_start: 0.8126 (tp30) cc_final: 0.7786 (tp30) REVERT: 5 73 GLU cc_start: 0.8292 (tt0) cc_final: 0.7671 (mm-30) REVERT: 5 84 PHE cc_start: 0.8180 (m-80) cc_final: 0.7909 (m-80) REVERT: 5 119 GLN cc_start: 0.8693 (mt0) cc_final: 0.8377 (mp10) REVERT: 5 195 GLU cc_start: 0.7757 (tp30) cc_final: 0.7258 (mp0) REVERT: 5 197 MET cc_start: 0.8511 (mtp) cc_final: 0.8079 (mtp) REVERT: 5 201 LEU cc_start: 0.8377 (OUTLIER) cc_final: 0.8042 (mm) REVERT: 5 245 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.8078 (ptp-170) REVERT: 6 26 TYR cc_start: 0.8188 (p90) cc_final: 0.7540 (p90) REVERT: 6 30 ARG cc_start: 0.7717 (ttm110) cc_final: 0.6903 (ttm-80) REVERT: 6 71 HIS cc_start: 0.7931 (t70) cc_final: 0.7660 (t-90) REVERT: 7 58 ARG cc_start: 0.7853 (mpp80) cc_final: 0.7244 (mmt90) REVERT: 7 73 ARG cc_start: 0.8206 (mmm-85) cc_final: 0.7883 (tpp80) REVERT: 7 96 LYS cc_start: 0.6966 (mptt) cc_final: 0.6528 (mmpt) REVERT: 7 115 GLU cc_start: 0.7342 (mt-10) cc_final: 0.7056 (tm-30) REVERT: 8 4 LYS cc_start: 0.6912 (ttpp) cc_final: 0.6393 (ttmt) REVERT: 8 8 LYS cc_start: 0.7858 (mttt) cc_final: 0.7445 (mmtm) REVERT: 8 16 LYS cc_start: 0.8789 (mttt) cc_final: 0.8109 (mmpt) REVERT: 8 29 LYS cc_start: 0.8543 (mttt) cc_final: 0.7963 (mtmm) REVERT: 8 54 SER cc_start: 0.8348 (m) cc_final: 0.8015 (t) REVERT: 8 70 ASN cc_start: 0.8389 (t0) cc_final: 0.8145 (t0) REVERT: 8 113 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8419 (tptp) REVERT: 9 64 SER cc_start: 0.9149 (m) cc_final: 0.8806 (p) REVERT: a 83 ARG cc_start: 0.7796 (ttm-80) cc_final: 0.7566 (ttm170) REVERT: a 84 CYS cc_start: 0.6586 (m) cc_final: 0.6206 (m) REVERT: b 42 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7398 (mp0) REVERT: b 75 ARG cc_start: 0.7729 (mtt180) cc_final: 0.7271 (tpt90) REVERT: c 35 LYS cc_start: 0.7941 (mttt) cc_final: 0.7458 (mtpt) REVERT: c 53 SER cc_start: 0.8851 (t) cc_final: 0.8424 (p) REVERT: d 9 ARG cc_start: 0.7683 (ptp-170) cc_final: 0.7453 (mtp180) REVERT: d 29 LYS cc_start: 0.8492 (mttt) cc_final: 0.7836 (tmtt) REVERT: e 8 ARG cc_start: 0.8181 (mmp80) cc_final: 0.7798 (mmt90) REVERT: e 17 ARG cc_start: 0.7990 (ttp-170) cc_final: 0.7553 (ttp-170) REVERT: e 21 ARG cc_start: 0.7998 (ptm160) cc_final: 0.7150 (ptm-80) REVERT: f 8 GLN cc_start: 0.7950 (mt0) cc_final: 0.7681 (mt0) REVERT: f 12 LYS cc_start: 0.8270 (tmtt) cc_final: 0.7769 (tmtt) REVERT: f 16 GLN cc_start: 0.7814 (mt0) cc_final: 0.7007 (mt0) REVERT: f 44 GLN cc_start: 0.7462 (mt0) cc_final: 0.6809 (mm110) REVERT: g 3 HIS cc_start: 0.6733 (OUTLIER) cc_final: 0.5563 (p90) REVERT: h 14 TYR cc_start: 0.8583 (m-80) cc_final: 0.7602 (m-80) REVERT: h 18 TYR cc_start: 0.8144 (m-80) cc_final: 0.7767 (m-80) REVERT: h 32 MET cc_start: 0.7683 (mmp) cc_final: 0.7430 (mmt) REVERT: i 31 LYS cc_start: 0.8237 (mttt) cc_final: 0.7601 (mmtm) outliers start: 330 outliers final: 249 residues processed: 1655 average time/residue: 1.1416 time to fit residues: 3204.7052 Evaluate side-chains 1725 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 1428 time to evaluate : 6.161 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 15 ILE Chi-restraints excluded: chain D residue 44 LEU Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 226 SER Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 101 ILE Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 110 VAL Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 360 SER Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 21 GLU Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 39 SER Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain F residue 198 ASN Chi-restraints excluded: chain F residue 230 CYS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 246 ILE Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 262 VAL Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 282 SER Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 318 SER Chi-restraints excluded: chain F residue 335 LEU Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 69 VAL Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 80 LEU Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain G residue 148 ILE Chi-restraints excluded: chain H residue 11 LEU Chi-restraints excluded: chain H residue 28 SER Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 54 ILE Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain H residue 73 CYS Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 164 VAL Chi-restraints excluded: chain H residue 178 ILE Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 55 GLU Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain I residue 204 LEU Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 78 GLN Chi-restraints excluded: chain J residue 83 ILE Chi-restraints excluded: chain J residue 87 ARG Chi-restraints excluded: chain J residue 97 PHE Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain J residue 172 ASN Chi-restraints excluded: chain J residue 173 ASP Chi-restraints excluded: chain J residue 189 LEU Chi-restraints excluded: chain J residue 192 VAL Chi-restraints excluded: chain J residue 199 ASP Chi-restraints excluded: chain J residue 216 CYS Chi-restraints excluded: chain J residue 218 GLU Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 231 PHE Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 36 ARG Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 151 LEU Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 8 LEU Chi-restraints excluded: chain L residue 31 LYS Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 74 PHE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 158 LEU Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 188 THR Chi-restraints excluded: chain M residue 21 VAL Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 63 THR Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 84 SER Chi-restraints excluded: chain M residue 123 GLU Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 131 LEU Chi-restraints excluded: chain N residue 42 LEU Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 73 ILE Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain P residue 16 SER Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 117 LEU Chi-restraints excluded: chain P residue 149 ILE Chi-restraints excluded: chain P residue 152 ILE Chi-restraints excluded: chain P residue 198 LEU Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 42 ASP Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 143 ASN Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 23 ARG Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 88 ILE Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain R residue 110 LEU Chi-restraints excluded: chain R residue 152 ILE Chi-restraints excluded: chain R residue 156 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain S residue 32 LEU Chi-restraints excluded: chain S residue 74 HIS Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 100 CYS Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 114 ASP Chi-restraints excluded: chain S residue 120 LEU Chi-restraints excluded: chain S residue 182 SER Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 121 SER Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 154 ILE Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 25 THR Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 60 LEU Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain U residue 154 ARG Chi-restraints excluded: chain U residue 163 LEU Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 41 VAL Chi-restraints excluded: chain V residue 48 THR Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 133 THR Chi-restraints excluded: chain V residue 151 THR Chi-restraints excluded: chain W residue 41 LEU Chi-restraints excluded: chain W residue 50 ASP Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain W residue 111 LYS Chi-restraints excluded: chain X residue 43 VAL Chi-restraints excluded: chain X residue 46 CYS Chi-restraints excluded: chain X residue 70 VAL Chi-restraints excluded: chain X residue 81 VAL Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 99 SER Chi-restraints excluded: chain Y residue 107 LYS Chi-restraints excluded: chain Y residue 108 TYR Chi-restraints excluded: chain Y residue 115 LEU Chi-restraints excluded: chain Y residue 139 ASN Chi-restraints excluded: chain Y residue 151 PHE Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 163 THR Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 32 SER Chi-restraints excluded: chain Z residue 46 SER Chi-restraints excluded: chain Z residue 49 VAL Chi-restraints excluded: chain Z residue 90 ASN Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 32 ASP Chi-restraints excluded: chain 0 residue 37 PHE Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 0 residue 59 THR Chi-restraints excluded: chain 1 residue 28 THR Chi-restraints excluded: chain 1 residue 43 VAL Chi-restraints excluded: chain 1 residue 46 ILE Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 64 LYS Chi-restraints excluded: chain 1 residue 72 ILE Chi-restraints excluded: chain 1 residue 74 CYS Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 36 LEU Chi-restraints excluded: chain 2 residue 77 VAL Chi-restraints excluded: chain 2 residue 106 GLU Chi-restraints excluded: chain 3 residue 11 THR Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 3 residue 121 VAL Chi-restraints excluded: chain 4 residue 18 LYS Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 132 THR Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 152 THR Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 196 ASP Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 5 residue 245 ARG Chi-restraints excluded: chain 6 residue 17 LEU Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 50 ASN Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 101 SER Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 63 LEU Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 8 residue 3 VAL Chi-restraints excluded: chain 8 residue 38 ILE Chi-restraints excluded: chain 8 residue 39 ASP Chi-restraints excluded: chain 8 residue 55 ILE Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 69 ASN Chi-restraints excluded: chain 8 residue 76 VAL Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 79 VAL Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 9 residue 46 ILE Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 71 LYS Chi-restraints excluded: chain 9 residue 95 VAL Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain a residue 16 LYS Chi-restraints excluded: chain a residue 17 SER Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 61 ASP Chi-restraints excluded: chain b residue 24 THR Chi-restraints excluded: chain b residue 97 ILE Chi-restraints excluded: chain c residue 10 SER Chi-restraints excluded: chain d residue 11 PHE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 43 LEU Chi-restraints excluded: chain d residue 45 THR Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain f residue 15 CYS Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain g residue 3 HIS Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 38 LEU Chi-restraints excluded: chain h residue 47 THR Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain i residue 37 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 852 optimal weight: 3.9990 chunk 561 optimal weight: 20.0000 chunk 904 optimal weight: 4.9990 chunk 551 optimal weight: 6.9990 chunk 428 optimal weight: 0.9990 chunk 628 optimal weight: 4.9990 chunk 948 optimal weight: 6.9990 chunk 872 optimal weight: 4.9990 chunk 755 optimal weight: 5.9990 chunk 78 optimal weight: 10.0000 chunk 583 optimal weight: 0.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 162 GLN ** E 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 181 ASN F 285 HIS F 362 GLN F 364 GLN J 86 GLN ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 49 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 11 ASN ** M 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 15 GLN P 154 ASN P 159 HIS ** Q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 84 ASN ** Q 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 163 GLN R 68 HIS ** S 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 7 ASN V 56 ASN ** W 116 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 78 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 115 GLN ** 4 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 81 ASN 9 59 ASN e 20 ASN i 22 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7690 moved from start: 0.8066 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 133935 Z= 0.249 Angle : 0.633 11.949 197022 Z= 0.322 Chirality : 0.037 0.358 24773 Planarity : 0.005 0.140 12011 Dihedral : 23.412 179.216 59476 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 13.25 Ramachandran Plot: Outliers : 0.47 % Allowed : 6.22 % Favored : 93.31 % Rotamer: Outliers : 5.93 % Allowed : 28.33 % Favored : 65.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.82 % 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: -0.34 (0.11), residues: 6124 helix: 1.47 (0.11), residues: 2234 sheet: -1.21 (0.17), residues: 865 loop : -1.24 (0.11), residues: 3025 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP 5 242 HIS 0.009 0.001 HIS U 162 PHE 0.026 0.002 PHE F 170 TYR 0.028 0.002 TYR X 102 ARG 0.012 0.001 ARG 5 231 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12248 Ramachandran restraints generated. 6124 Oldfield, 0 Emsley, 6124 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1783 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 1458 time to evaluate : 6.313 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: D 17 LYS cc_start: 0.7927 (mttm) cc_final: 0.7620 (mtmm) REVERT: D 72 LYS cc_start: 0.8128 (pttt) cc_final: 0.7467 (tptt) REVERT: D 107 MET cc_start: 0.7217 (mtm) cc_final: 0.6094 (ptp) REVERT: D 149 ARG cc_start: 0.7876 (ttt180) cc_final: 0.7132 (ttp80) REVERT: D 176 ASP cc_start: 0.8640 (t70) cc_final: 0.8342 (t0) REVERT: E 7 GLU cc_start: 0.6981 (mp0) cc_final: 0.6490 (mp0) REVERT: E 17 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8324 (mm) REVERT: E 37 LYS cc_start: 0.7162 (mttt) cc_final: 0.6682 (mmtt) REVERT: E 135 ASN cc_start: 0.7551 (m-40) cc_final: 0.6844 (p0) REVERT: E 150 LYS cc_start: 0.7342 (mttt) cc_final: 0.6671 (mttt) REVERT: E 177 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7277 (mt-10) REVERT: E 195 MET cc_start: 0.8007 (tpp) cc_final: 0.7636 (tpp) REVERT: E 209 ASN cc_start: 0.7869 (m-40) cc_final: 0.7135 (m110) REVERT: E 274 GLU cc_start: 0.8357 (mt-10) cc_final: 0.7918 (mp0) REVERT: E 350 GLN cc_start: 0.7400 (mt0) cc_final: 0.6475 (tp40) REVERT: F 21 GLU cc_start: 0.5959 (OUTLIER) cc_final: 0.5737 (mt-10) REVERT: F 33 ARG cc_start: 0.7922 (OUTLIER) cc_final: 0.5870 (mtm110) REVERT: F 41 TYR cc_start: 0.8617 (t80) cc_final: 0.8255 (t80) REVERT: F 48 ARG cc_start: 0.8138 (mtp-110) cc_final: 0.7535 (ttm110) REVERT: F 106 LYS cc_start: 0.8098 (mmmt) cc_final: 0.7611 (mmtm) REVERT: F 119 GLU cc_start: 0.8081 (mt-10) cc_final: 0.7829 (mt-10) REVERT: F 271 LYS cc_start: 0.6698 (tptt) cc_final: 0.6029 (tppt) REVERT: F 328 LEU cc_start: 0.8575 (tp) cc_final: 0.8098 (mm) REVERT: F 358 ARG cc_start: 0.7424 (mtt180) cc_final: 0.7135 (ptp-110) REVERT: F 370 LYS cc_start: 0.7703 (mttm) cc_final: 0.7389 (pttt) REVERT: G 25 GLU cc_start: 0.5711 (OUTLIER) cc_final: 0.5350 (mt-10) REVERT: G 74 LYS cc_start: 0.7384 (mmmt) cc_final: 0.6738 (ttmt) REVERT: G 75 LYS cc_start: 0.7285 (OUTLIER) cc_final: 0.6854 (mptt) REVERT: G 147 LYS cc_start: 0.8185 (mmtt) cc_final: 0.7713 (ttpp) REVERT: G 161 LYS cc_start: 0.7278 (tptt) cc_final: 0.6925 (mttp) REVERT: H 108 ASN cc_start: 0.8285 (m110) cc_final: 0.7926 (m-40) REVERT: H 109 THR cc_start: 0.7704 (OUTLIER) cc_final: 0.7432 (t) REVERT: H 110 ARG cc_start: 0.7411 (tpt-90) cc_final: 0.7105 (tpp80) REVERT: H 173 LYS cc_start: 0.8320 (tptt) cc_final: 0.7579 (tptp) REVERT: I 52 LYS cc_start: 0.8245 (mtmt) cc_final: 0.7769 (mptt) REVERT: I 55 GLU cc_start: 0.7119 (OUTLIER) cc_final: 0.6719 (mm-30) REVERT: I 119 LYS cc_start: 0.8472 (mttt) cc_final: 0.8012 (ptmt) REVERT: I 146 GLN cc_start: 0.8624 (mt0) cc_final: 0.8126 (mt0) REVERT: I 170 ARG cc_start: 0.6811 (mtp-110) cc_final: 0.6287 (mtp180) REVERT: I 195 LEU cc_start: 0.8025 (mm) cc_final: 0.7608 (mm) REVERT: I 218 LYS cc_start: 0.6889 (mttt) cc_final: 0.6254 (mtpt) REVERT: I 220 LYS cc_start: 0.7245 (mttt) cc_final: 0.6135 (tmtt) REVERT: J 70 LYS cc_start: 0.7591 (tttt) cc_final: 0.7064 (ttpt) REVERT: J 75 ILE cc_start: 0.7562 (OUTLIER) cc_final: 0.7172 (pp) REVERT: J 81 LYS cc_start: 0.7763 (tmtp) cc_final: 0.7407 (ttpt) REVERT: J 87 ARG cc_start: 0.8059 (OUTLIER) cc_final: 0.7490 (mpt180) REVERT: J 158 LYS cc_start: 0.7802 (tttt) cc_final: 0.7401 (tptt) REVERT: J 172 ASN cc_start: 0.8411 (OUTLIER) cc_final: 0.7890 (p0) REVERT: J 191 GLU cc_start: 0.8394 (mm-30) cc_final: 0.7983 (mt-10) REVERT: J 199 ASP cc_start: 0.6813 (OUTLIER) cc_final: 0.6354 (t70) REVERT: J 231 PHE cc_start: 0.6819 (OUTLIER) cc_final: 0.6437 (t80) REVERT: J 252 GLN cc_start: 0.7833 (tt0) cc_final: 0.7403 (tt0) REVERT: J 253 LYS cc_start: 0.7018 (tppt) cc_final: 0.6685 (tttm) REVERT: J 259 MET cc_start: 0.6968 (ttt) cc_final: 0.6347 (ptt) REVERT: J 263 LYS cc_start: 0.7742 (ttpt) cc_final: 0.7120 (tptp) REVERT: J 273 GLU cc_start: 0.6183 (tt0) cc_final: 0.5826 (pp20) REVERT: K 10 CYS cc_start: 0.9299 (m) cc_final: 0.8982 (m) REVERT: K 35 VAL cc_start: 0.8174 (OUTLIER) cc_final: 0.7642 (m) REVERT: K 36 ARG cc_start: 0.7668 (OUTLIER) cc_final: 0.7118 (ttp80) REVERT: K 47 TYR cc_start: 0.8481 (t80) cc_final: 0.8185 (t80) REVERT: K 161 GLN cc_start: 0.6962 (mm-40) cc_final: 0.6747 (mm110) REVERT: K 176 GLU cc_start: 0.7944 (mm-30) cc_final: 0.7514 (mm-30) REVERT: K 177 LYS cc_start: 0.7448 (ttmp) cc_final: 0.6996 (tmtt) REVERT: K 179 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7844 (mm-30) REVERT: K 182 THR cc_start: 0.8472 (m) cc_final: 0.8147 (p) REVERT: K 183 GLU cc_start: 0.7423 (tt0) cc_final: 0.6809 (tm-30) REVERT: L 8 LEU cc_start: 0.7888 (OUTLIER) cc_final: 0.7608 (mm) REVERT: L 20 HIS cc_start: 0.6807 (OUTLIER) cc_final: 0.6227 (p-80) REVERT: L 30 LYS cc_start: 0.7982 (ttpp) cc_final: 0.7378 (ttmt) REVERT: L 95 CYS cc_start: 0.8400 (m) cc_final: 0.7978 (m) REVERT: L 105 GLU cc_start: 0.7135 (mp0) cc_final: 0.6557 (tt0) REVERT: L 134 LYS cc_start: 0.6194 (tmtt) cc_final: 0.5863 (mmtm) REVERT: L 162 LYS cc_start: 0.7609 (mttt) cc_final: 0.7337 (mmmt) REVERT: L 182 GLU cc_start: 0.8455 (tp30) cc_final: 0.7401 (mm-30) REVERT: L 184 LEU cc_start: 0.7653 (mt) cc_final: 0.7443 (mm) REVERT: M 94 TYR cc_start: 0.8766 (m-80) cc_final: 0.8467 (m-80) REVERT: M 96 TYR cc_start: 0.8814 (p90) cc_final: 0.8529 (p90) REVERT: M 110 GLU cc_start: 0.7311 (tp30) cc_final: 0.6130 (mp0) REVERT: M 111 MET cc_start: 0.7723 (ttt) cc_final: 0.7361 (ttt) REVERT: N 9 GLU cc_start: 0.6273 (tp30) cc_final: 0.5833 (tt0) REVERT: N 31 CYS cc_start: 0.8628 (t) cc_final: 0.8222 (t) REVERT: N 48 ILE cc_start: 0.7421 (OUTLIER) cc_final: 0.7171 (mt) REVERT: N 67 MET cc_start: 0.8230 (OUTLIER) cc_final: 0.6863 (pp-130) REVERT: N 79 GLU cc_start: 0.7218 (mp0) cc_final: 0.6759 (mp0) REVERT: N 102 LEU cc_start: 0.7293 (OUTLIER) cc_final: 0.6970 (tp) REVERT: N 103 GLU cc_start: 0.6701 (mp0) cc_final: 0.6345 (mp0) REVERT: N 124 THR cc_start: 0.8404 (OUTLIER) cc_final: 0.7897 (p) REVERT: N 127 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7680 (mt-10) REVERT: N 130 GLN cc_start: 0.8619 (mt0) cc_final: 0.8340 (mt0) REVERT: N 135 LYS cc_start: 0.7623 (mttt) cc_final: 0.7367 (mtpt) REVERT: O 5 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8250 (p90) REVERT: O 73 ILE cc_start: 0.7997 (OUTLIER) cc_final: 0.7728 (tt) REVERT: O 85 GLU cc_start: 0.8113 (tt0) cc_final: 0.7716 (pm20) REVERT: O 88 LYS cc_start: 0.7690 (mmtp) cc_final: 0.7253 (pttt) REVERT: P 110 ILE cc_start: 0.7565 (mm) cc_final: 0.7201 (mp) REVERT: P 117 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.8080 (tt) REVERT: P 137 ASP cc_start: 0.8559 (t0) cc_final: 0.8238 (t0) REVERT: P 144 ARG cc_start: 0.7675 (OUTLIER) cc_final: 0.7471 (mmm-85) REVERT: P 146 ASN cc_start: 0.8775 (t0) cc_final: 0.8506 (t0) REVERT: P 177 VAL cc_start: 0.8424 (t) cc_final: 0.8044 (p) REVERT: Q 30 LYS cc_start: 0.8095 (tttm) cc_final: 0.7698 (tptt) REVERT: Q 56 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7250 (mt-10) REVERT: Q 66 GLU cc_start: 0.8504 (tp30) cc_final: 0.7941 (tp30) REVERT: Q 70 ILE cc_start: 0.7917 (OUTLIER) cc_final: 0.7432 (mt) REVERT: Q 82 LYS cc_start: 0.8432 (pttt) cc_final: 0.7887 (mtpt) REVERT: Q 181 TYR cc_start: 0.7863 (t80) cc_final: 0.7343 (t80) REVERT: Q 189 ARG cc_start: 0.6883 (mtp85) cc_final: 0.6577 (ttt180) REVERT: R 23 ARG cc_start: 0.8754 (OUTLIER) cc_final: 0.8446 (tpt170) REVERT: R 44 TYR cc_start: 0.7992 (OUTLIER) cc_final: 0.7263 (m-80) REVERT: R 119 PHE cc_start: 0.7134 (m-10) cc_final: 0.6807 (m-10) REVERT: R 124 LYS cc_start: 0.7439 (mttt) cc_final: 0.6948 (mmtt) REVERT: R 149 ASP cc_start: 0.7383 (t0) cc_final: 0.6957 (t0) REVERT: R 199 LEU cc_start: 0.7525 (OUTLIER) cc_final: 0.7256 (mm) REVERT: R 205 GLU cc_start: 0.7367 (tt0) cc_final: 0.7131 (mt-10) REVERT: R 207 MET cc_start: 0.7261 (mmm) cc_final: 0.6978 (mmm) REVERT: R 224 ASP cc_start: 0.7727 (m-30) cc_final: 0.7235 (m-30) REVERT: R 228 ASN cc_start: 0.7688 (m-40) cc_final: 0.7424 (m-40) REVERT: R 233 ASP cc_start: 0.6790 (p0) cc_final: 0.6080 (t70) REVERT: R 236 GLU cc_start: 0.7950 (tt0) cc_final: 0.7324 (tm-30) REVERT: R 237 GLN cc_start: 0.8318 (tp40) cc_final: 0.7315 (tp-100) REVERT: R 245 LYS cc_start: 0.8289 (tttp) cc_final: 0.7695 (mmtm) REVERT: R 248 GLN cc_start: 0.6980 (mt0) cc_final: 0.6683 (mt0) REVERT: R 280 LYS cc_start: 0.7925 (mttt) cc_final: 0.7694 (mmtm) REVERT: S 58 TYR cc_start: 0.7971 (m-80) cc_final: 0.7768 (m-80) REVERT: S 74 HIS cc_start: 0.7712 (OUTLIER) cc_final: 0.7217 (p90) REVERT: S 85 ILE cc_start: 0.8107 (pt) cc_final: 0.7849 (pt) REVERT: S 88 ASP cc_start: 0.7972 (t0) cc_final: 0.7737 (t0) REVERT: S 98 LYS cc_start: 0.7490 (ttmt) cc_final: 0.7010 (ttmt) REVERT: S 128 LYS cc_start: 0.8190 (mmtt) cc_final: 0.7780 (ttmm) REVERT: S 181 LYS cc_start: 0.8694 (mttt) cc_final: 0.8042 (tttt) REVERT: S 182 SER cc_start: 0.8944 (OUTLIER) cc_final: 0.8530 (m) REVERT: T 84 LYS cc_start: 0.7567 (mmmt) cc_final: 0.7334 (mmtm) REVERT: T 135 ARG cc_start: 0.7313 (ptm-80) cc_final: 0.6802 (ptp-170) REVERT: U 36 MET cc_start: 0.8227 (ptm) cc_final: 0.7831 (ptp) REVERT: U 72 GLN cc_start: 0.7751 (tm-30) cc_final: 0.7438 (tm-30) REVERT: U 102 GLU cc_start: 0.8944 (mt-10) cc_final: 0.8581 (mt-10) REVERT: U 124 ARG cc_start: 0.8261 (OUTLIER) cc_final: 0.7938 (mmt90) REVERT: U 142 LEU cc_start: 0.7659 (mt) cc_final: 0.7053 (tp) REVERT: U 150 GLN cc_start: 0.8039 (mt0) cc_final: 0.7769 (mt0) REVERT: U 169 GLU cc_start: 0.8604 (mt-10) cc_final: 0.8011 (mp0) REVERT: V 9 ARG cc_start: 0.8212 (mtp180) cc_final: 0.7986 (mtp85) REVERT: V 49 GLN cc_start: 0.7947 (tp-100) cc_final: 0.7199 (tt0) REVERT: V 71 ARG cc_start: 0.8106 (mtt90) cc_final: 0.7869 (mtt90) REVERT: V 134 GLU cc_start: 0.7522 (mt-10) cc_final: 0.7225 (tm-30) REVERT: W 14 CYS cc_start: 0.7752 (m) cc_final: 0.7145 (p) REVERT: W 50 ASP cc_start: 0.7562 (OUTLIER) cc_final: 0.6819 (m-30) REVERT: W 53 GLU cc_start: 0.7161 (mt-10) cc_final: 0.6621 (pt0) REVERT: W 62 LYS cc_start: 0.8049 (tmtt) cc_final: 0.7800 (ttmt) REVERT: W 71 ASN cc_start: 0.7567 (t0) cc_final: 0.7255 (t0) REVERT: W 88 CYS cc_start: 0.8530 (m) cc_final: 0.8147 (m) REVERT: W 135 ARG cc_start: 0.7871 (ttm-80) cc_final: 0.7104 (mtp180) REVERT: X 75 ASN cc_start: 0.7489 (t0) cc_final: 0.7113 (p0) REVERT: X 87 GLU cc_start: 0.7514 (mt-10) cc_final: 0.7311 (tt0) REVERT: X 91 TYR cc_start: 0.6491 (m-80) cc_final: 0.5837 (m-80) REVERT: Y 95 ARG cc_start: 0.8130 (ttm110) cc_final: 0.7438 (tpp-160) REVERT: Y 107 LYS cc_start: 0.7005 (OUTLIER) cc_final: 0.6711 (ptpp) REVERT: Y 121 MET cc_start: 0.7526 (tpp) cc_final: 0.7118 (mmp) REVERT: Y 122 LYS cc_start: 0.8293 (tttm) cc_final: 0.7851 (mttt) REVERT: Y 133 MET cc_start: 0.7309 (mmt) cc_final: 0.6859 (mmm) REVERT: Z 14 MET cc_start: 0.8600 (mmm) cc_final: 0.8257 (mmm) REVERT: Z 28 LYS cc_start: 0.7870 (tttt) cc_final: 0.7627 (tptp) REVERT: Z 36 LYS cc_start: 0.6793 (mmtt) cc_final: 0.6464 (ttmt) REVERT: Z 75 LYS cc_start: 0.8572 (mmtt) cc_final: 0.8334 (mmmm) REVERT: Z 113 ASN cc_start: 0.7324 (OUTLIER) cc_final: 0.6990 (m-40) REVERT: 0 19 ARG cc_start: 0.8176 (mmp80) cc_final: 0.7835 (mmm160) REVERT: 0 34 LYS cc_start: 0.7320 (ptpt) cc_final: 0.6792 (mtpp) REVERT: 0 67 LYS cc_start: 0.8024 (mtmp) cc_final: 0.7692 (ptmm) REVERT: 1 18 ARG cc_start: 0.7521 (mmt180) cc_final: 0.7004 (mmt-90) REVERT: 1 27 ASN cc_start: 0.7393 (t0) cc_final: 0.6867 (t0) REVERT: 1 28 THR cc_start: 0.8668 (t) cc_final: 0.8313 (t) REVERT: 1 32 GLN cc_start: 0.6393 (mp10) cc_final: 0.6166 (mp10) REVERT: 1 47 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6713 (tp30) REVERT: 1 48 LYS cc_start: 0.7407 (tptt) cc_final: 0.6740 (mttt) REVERT: 1 64 LYS cc_start: 0.7638 (OUTLIER) cc_final: 0.7293 (ttpt) REVERT: 1 72 ILE cc_start: 0.8761 (OUTLIER) cc_final: 0.8467 (pt) REVERT: 2 110 LYS cc_start: 0.8740 (ttpt) cc_final: 0.8416 (tppt) REVERT: 3 31 LEU cc_start: 0.7795 (OUTLIER) cc_final: 0.7533 (mt) REVERT: 3 39 ASN cc_start: 0.6690 (m110) cc_final: 0.5969 (m-40) REVERT: 3 42 LYS cc_start: 0.7649 (OUTLIER) cc_final: 0.6900 (mttp) REVERT: 3 83 ARG cc_start: 0.7646 (mtt90) cc_final: 0.7163 (mtt90) REVERT: 3 97 LYS cc_start: 0.7767 (tptt) cc_final: 0.7187 (ptmm) REVERT: 3 102 MET cc_start: 0.6574 (tpt) cc_final: 0.6133 (mtp) REVERT: 3 106 GLN cc_start: 0.8273 (mm-40) cc_final: 0.7838 (mm-40) REVERT: 3 121 VAL cc_start: 0.7242 (OUTLIER) cc_final: 0.6724 (m) REVERT: 4 6 ASN cc_start: 0.6832 (m-40) cc_final: 0.6491 (m-40) REVERT: 4 30 MET cc_start: 0.8602 (ttp) cc_final: 0.7926 (ttp) REVERT: 4 32 ARG cc_start: 0.8273 (ptt90) cc_final: 0.7962 (mtm180) REVERT: 5 61 GLU cc_start: 0.7192 (mm-30) cc_final: 0.6736 (mm-30) REVERT: 5 63 GLU cc_start: 0.7743 (tm-30) cc_final: 0.7231 (mm-30) REVERT: 5 67 GLU cc_start: 0.8123 (tp30) cc_final: 0.7712 (tp30) REVERT: 5 73 GLU cc_start: 0.8220 (tt0) cc_final: 0.7554 (mm-30) REVERT: 5 119 GLN cc_start: 0.8688 (mt0) cc_final: 0.8318 (mp10) REVERT: 5 195 GLU cc_start: 0.7744 (tp30) cc_final: 0.7263 (mp0) REVERT: 5 197 MET cc_start: 0.8506 (mtp) cc_final: 0.8073 (mtp) REVERT: 5 201 LEU cc_start: 0.8350 (OUTLIER) cc_final: 0.8031 (mm) REVERT: 5 245 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.8117 (ptp-170) REVERT: 6 26 TYR cc_start: 0.8097 (p90) cc_final: 0.7557 (p90) REVERT: 6 30 ARG cc_start: 0.7730 (ttm110) cc_final: 0.6997 (ttt90) REVERT: 6 43 LYS cc_start: 0.6895 (tmtt) cc_final: 0.6651 (tmtt) REVERT: 6 71 HIS cc_start: 0.8154 (t70) cc_final: 0.7813 (t-90) REVERT: 7 58 ARG cc_start: 0.8020 (mpp80) cc_final: 0.7449 (mmt90) REVERT: 7 69 SER cc_start: 0.8532 (p) cc_final: 0.7994 (m) REVERT: 7 96 LYS cc_start: 0.7032 (mptt) cc_final: 0.6591 (mmpt) REVERT: 7 115 GLU cc_start: 0.7328 (mt-10) cc_final: 0.7096 (tm-30) REVERT: 8 4 LYS cc_start: 0.6869 (ttpp) cc_final: 0.6356 (ttmt) REVERT: 8 8 LYS cc_start: 0.7910 (mttt) cc_final: 0.7489 (mmtm) REVERT: 8 16 LYS cc_start: 0.8767 (mttt) cc_final: 0.8117 (mmpt) REVERT: 8 29 LYS cc_start: 0.8544 (mttt) cc_final: 0.7967 (mtmm) REVERT: 8 54 SER cc_start: 0.8300 (m) cc_final: 0.7969 (t) REVERT: 8 113 LYS cc_start: 0.8930 (OUTLIER) cc_final: 0.8493 (tptt) REVERT: a 83 ARG cc_start: 0.7795 (ttm-80) cc_final: 0.7560 (ttm170) REVERT: a 84 CYS cc_start: 0.6560 (m) cc_final: 0.6159 (m) REVERT: b 42 GLU cc_start: 0.7882 (mm-30) cc_final: 0.7535 (mp0) REVERT: b 75 ARG cc_start: 0.7817 (mtt180) cc_final: 0.7291 (tpt90) REVERT: c 35 LYS cc_start: 0.7948 (mttt) cc_final: 0.7467 (mtpt) REVERT: c 53 SER cc_start: 0.8891 (t) cc_final: 0.8534 (p) REVERT: d 9 ARG cc_start: 0.7699 (ptp-170) cc_final: 0.7471 (mtp180) REVERT: d 29 LYS cc_start: 0.8425 (mttt) cc_final: 0.7870 (tmtt) REVERT: e 8 ARG cc_start: 0.8194 (mmp80) cc_final: 0.7781 (mmt90) REVERT: e 17 ARG cc_start: 0.7995 (ttp-170) cc_final: 0.7524 (ttp-170) REVERT: e 21 ARG cc_start: 0.7995 (ptm160) cc_final: 0.7157 (ptm-80) REVERT: f 8 GLN cc_start: 0.7941 (mt0) cc_final: 0.7652 (mt0) REVERT: f 12 LYS cc_start: 0.8139 (tmtt) cc_final: 0.7641 (tmtt) REVERT: f 16 GLN cc_start: 0.7874 (mt0) cc_final: 0.7101 (mt0) REVERT: f 44 GLN cc_start: 0.7440 (mt0) cc_final: 0.6808 (mm110) REVERT: g 3 HIS cc_start: 0.6651 (OUTLIER) cc_final: 0.5484 (p90) REVERT: g 20 LYS cc_start: 0.7572 (ttmt) cc_final: 0.7335 (ttpp) REVERT: h 4 ARG cc_start: 0.7483 (OUTLIER) cc_final: 0.5337 (mpt180) REVERT: h 14 TYR cc_start: 0.8584 (m-80) cc_final: 0.7588 (m-80) REVERT: h 18 TYR cc_start: 0.8152 (m-80) cc_final: 0.7780 (m-80) REVERT: h 32 MET cc_start: 0.7683 (mmp) cc_final: 0.7427 (mmt) REVERT: i 31 LYS cc_start: 0.8243 (mttt) cc_final: 0.7595 (mmtm) outliers start: 325 outliers final: 248 residues processed: 1651 average time/residue: 1.1543 time to fit residues: 3229.7206 Evaluate side-chains 1723 residues out of total 5511 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 1430 time to evaluate : 6.156 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 15 ILE Chi-restraints excluded: chain D residue 44 LEU Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 120 THR Chi-restraints excluded: chain D residue 169 VAL Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 193 ARG Chi-restraints excluded: chain D residue 226 SER Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain D residue 243 THR Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 89 ILE Chi-restraints excluded: chain E residue 101 ILE Chi-restraints excluded: chain E residue 105 VAL Chi-restraints excluded: chain E residue 110 VAL Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 226 VAL Chi-restraints excluded: chain E residue 232 VAL Chi-restraints excluded: chain E residue 279 ILE Chi-restraints excluded: chain E residue 360 SER Chi-restraints excluded: chain F residue 21 GLU Chi-restraints excluded: chain F residue 33 ARG Chi-restraints excluded: chain F residue 39 SER Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain F residue 198 ASN Chi-restraints excluded: chain F residue 230 CYS Chi-restraints excluded: chain F residue 232 VAL Chi-restraints excluded: chain F residue 246 ILE Chi-restraints excluded: chain F residue 257 PHE Chi-restraints excluded: chain F residue 273 THR Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 282 SER Chi-restraints excluded: chain F residue 313 LEU Chi-restraints excluded: chain F residue 335 LEU Chi-restraints excluded: chain F residue 371 ILE Chi-restraints excluded: chain G residue 14 VAL Chi-restraints excluded: chain G residue 25 GLU Chi-restraints excluded: chain G residue 65 ILE Chi-restraints excluded: chain G residue 75 LYS Chi-restraints excluded: chain G residue 80 LEU Chi-restraints excluded: chain G residue 126 ASP Chi-restraints excluded: chain G residue 132 SER Chi-restraints excluded: chain H residue 28 SER Chi-restraints excluded: chain H residue 41 LEU Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain H residue 73 CYS Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain H residue 94 VAL Chi-restraints excluded: chain H residue 109 THR Chi-restraints excluded: chain H residue 122 VAL Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 164 VAL Chi-restraints excluded: chain I residue 33 TYR Chi-restraints excluded: chain I residue 37 LYS Chi-restraints excluded: chain I residue 55 GLU Chi-restraints excluded: chain I residue 83 LEU Chi-restraints excluded: chain I residue 105 VAL Chi-restraints excluded: chain I residue 117 ILE Chi-restraints excluded: chain I residue 131 ILE Chi-restraints excluded: chain I residue 158 PHE Chi-restraints excluded: chain I residue 185 ASP Chi-restraints excluded: chain I residue 204 LEU Chi-restraints excluded: chain J residue 75 ILE Chi-restraints excluded: chain J residue 87 ARG Chi-restraints excluded: chain J residue 94 ILE Chi-restraints excluded: chain J residue 156 ILE Chi-restraints excluded: chain J residue 172 ASN Chi-restraints excluded: chain J residue 173 ASP Chi-restraints excluded: chain J residue 189 LEU Chi-restraints excluded: chain J residue 199 ASP Chi-restraints excluded: chain J residue 216 CYS Chi-restraints excluded: chain J residue 218 GLU Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 231 PHE Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 36 ARG Chi-restraints excluded: chain K residue 72 LEU Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 121 SER Chi-restraints excluded: chain K residue 151 LEU Chi-restraints excluded: chain K residue 170 LYS Chi-restraints excluded: chain L residue 7 VAL Chi-restraints excluded: chain L residue 8 LEU Chi-restraints excluded: chain L residue 20 HIS Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 31 LYS Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 48 THR Chi-restraints excluded: chain L residue 56 ILE Chi-restraints excluded: chain L residue 74 PHE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 94 ILE Chi-restraints excluded: chain L residue 158 LEU Chi-restraints excluded: chain L residue 159 SER Chi-restraints excluded: chain L residue 188 THR Chi-restraints excluded: chain M residue 9 LEU Chi-restraints excluded: chain M residue 21 VAL Chi-restraints excluded: chain M residue 48 LEU Chi-restraints excluded: chain M residue 63 THR Chi-restraints excluded: chain M residue 64 VAL Chi-restraints excluded: chain M residue 127 LEU Chi-restraints excluded: chain M residue 131 LEU Chi-restraints excluded: chain N residue 42 LEU Chi-restraints excluded: chain N residue 48 ILE Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 55 ILE Chi-restraints excluded: chain N residue 56 VAL Chi-restraints excluded: chain N residue 62 THR Chi-restraints excluded: chain N residue 64 VAL Chi-restraints excluded: chain N residue 67 MET Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 124 THR Chi-restraints excluded: chain N residue 127 GLU Chi-restraints excluded: chain O residue 5 PHE Chi-restraints excluded: chain O residue 16 SER Chi-restraints excluded: chain O residue 22 VAL Chi-restraints excluded: chain O residue 73 ILE Chi-restraints excluded: chain O residue 116 LEU Chi-restraints excluded: chain O residue 132 VAL Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 70 ASP Chi-restraints excluded: chain P residue 80 VAL Chi-restraints excluded: chain P residue 117 LEU Chi-restraints excluded: chain P residue 144 ARG Chi-restraints excluded: chain P residue 149 ILE Chi-restraints excluded: chain P residue 152 ILE Chi-restraints excluded: chain P residue 198 LEU Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 28 ASP Chi-restraints excluded: chain Q residue 42 ASP Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 134 VAL Chi-restraints excluded: chain Q residue 143 ASN Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 23 ARG Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 44 TYR Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 56 THR Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 88 ILE Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain R residue 110 LEU Chi-restraints excluded: chain R residue 152 ILE Chi-restraints excluded: chain R residue 156 THR Chi-restraints excluded: chain R residue 157 THR Chi-restraints excluded: chain R residue 197 ASN Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain R residue 244 GLU Chi-restraints excluded: chain S residue 32 LEU Chi-restraints excluded: chain S residue 54 MET Chi-restraints excluded: chain S residue 74 HIS Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 87 ASP Chi-restraints excluded: chain S residue 99 VAL Chi-restraints excluded: chain S residue 100 CYS Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 114 ASP Chi-restraints excluded: chain S residue 120 LEU Chi-restraints excluded: chain S residue 182 SER Chi-restraints excluded: chain T residue 4 THR Chi-restraints excluded: chain T residue 133 ASN Chi-restraints excluded: chain T residue 137 LEU Chi-restraints excluded: chain T residue 154 ILE Chi-restraints excluded: chain T residue 158 LEU Chi-restraints excluded: chain U residue 25 THR Chi-restraints excluded: chain U residue 48 SER Chi-restraints excluded: chain U residue 60 LEU Chi-restraints excluded: chain U residue 124 ARG Chi-restraints excluded: chain U residue 140 SER Chi-restraints excluded: chain U residue 145 ARG Chi-restraints excluded: chain U residue 154 ARG Chi-restraints excluded: chain U residue 163 LEU Chi-restraints excluded: chain V residue 27 THR Chi-restraints excluded: chain V residue 48 THR Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 97 VAL Chi-restraints excluded: chain V residue 127 ILE Chi-restraints excluded: chain V residue 133 THR Chi-restraints excluded: chain V residue 151 THR Chi-restraints excluded: chain W residue 41 LEU Chi-restraints excluded: chain W residue 50 ASP Chi-restraints excluded: chain W residue 92 LEU Chi-restraints excluded: chain X residue 43 VAL Chi-restraints excluded: chain X residue 46 CYS Chi-restraints excluded: chain X residue 70 VAL Chi-restraints excluded: chain X residue 81 VAL Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 99 SER Chi-restraints excluded: chain Y residue 107 LYS Chi-restraints excluded: chain Y residue 108 TYR Chi-restraints excluded: chain Y residue 139 ASN Chi-restraints excluded: chain Y residue 151 PHE Chi-restraints excluded: chain Y residue 155 CYS Chi-restraints excluded: chain Y residue 163 THR Chi-restraints excluded: chain Y residue 167 ASP Chi-restraints excluded: chain Z residue 32 SER Chi-restraints excluded: chain Z residue 46 SER Chi-restraints excluded: chain Z residue 49 VAL Chi-restraints excluded: chain Z residue 62 ASN Chi-restraints excluded: chain Z residue 113 ASN Chi-restraints excluded: chain 0 residue 37 PHE Chi-restraints excluded: chain 0 residue 46 LEU Chi-restraints excluded: chain 0 residue 59 THR Chi-restraints excluded: chain 1 residue 39 SER Chi-restraints excluded: chain 1 residue 43 VAL Chi-restraints excluded: chain 1 residue 46 ILE Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 64 LYS Chi-restraints excluded: chain 1 residue 72 ILE Chi-restraints excluded: chain 1 residue 74 CYS Chi-restraints excluded: chain 1 residue 117 ILE Chi-restraints excluded: chain 1 residue 136 ASP Chi-restraints excluded: chain 2 residue 36 LEU Chi-restraints excluded: chain 2 residue 77 VAL Chi-restraints excluded: chain 2 residue 106 GLU Chi-restraints excluded: chain 3 residue 11 THR Chi-restraints excluded: chain 3 residue 31 LEU Chi-restraints excluded: chain 3 residue 42 LYS Chi-restraints excluded: chain 3 residue 43 ASN Chi-restraints excluded: chain 3 residue 119 LEU Chi-restraints excluded: chain 3 residue 121 VAL Chi-restraints excluded: chain 4 residue 18 LYS Chi-restraints excluded: chain 4 residue 57 LEU Chi-restraints excluded: chain 5 residue 39 ILE Chi-restraints excluded: chain 5 residue 58 LEU Chi-restraints excluded: chain 5 residue 95 VAL Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 132 THR Chi-restraints excluded: chain 5 residue 149 THR Chi-restraints excluded: chain 5 residue 152 THR Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 165 VAL Chi-restraints excluded: chain 5 residue 196 ASP Chi-restraints excluded: chain 5 residue 201 LEU Chi-restraints excluded: chain 5 residue 207 VAL Chi-restraints excluded: chain 5 residue 245 ARG Chi-restraints excluded: chain 6 residue 17 LEU Chi-restraints excluded: chain 6 residue 28 PHE Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 54 ILE Chi-restraints excluded: chain 6 residue 96 THR Chi-restraints excluded: chain 6 residue 101 SER Chi-restraints excluded: chain 7 residue 21 THR Chi-restraints excluded: chain 7 residue 54 THR Chi-restraints excluded: chain 7 residue 63 LEU Chi-restraints excluded: chain 7 residue 99 THR Chi-restraints excluded: chain 8 residue 3 VAL Chi-restraints excluded: chain 8 residue 38 ILE Chi-restraints excluded: chain 8 residue 39 ASP Chi-restraints excluded: chain 8 residue 55 ILE Chi-restraints excluded: chain 8 residue 63 THR Chi-restraints excluded: chain 8 residue 69 ASN Chi-restraints excluded: chain 8 residue 76 VAL Chi-restraints excluded: chain 8 residue 78 ASN Chi-restraints excluded: chain 8 residue 79 VAL Chi-restraints excluded: chain 8 residue 113 LYS Chi-restraints excluded: chain 8 residue 117 VAL Chi-restraints excluded: chain 9 residue 40 LEU Chi-restraints excluded: chain 9 residue 46 ILE Chi-restraints excluded: chain 9 residue 68 VAL Chi-restraints excluded: chain 9 residue 71 LYS Chi-restraints excluded: chain 9 residue 95 VAL Chi-restraints excluded: chain 9 residue 100 ILE Chi-restraints excluded: chain a residue 16 LYS Chi-restraints excluded: chain a residue 23 VAL Chi-restraints excluded: chain a residue 32 ILE Chi-restraints excluded: chain a residue 61 ASP Chi-restraints excluded: chain b residue 24 THR Chi-restraints excluded: chain b residue 97 ILE Chi-restraints excluded: chain c residue 10 SER Chi-restraints excluded: chain c residue 62 THR Chi-restraints excluded: chain d residue 11 PHE Chi-restraints excluded: chain d residue 27 LYS Chi-restraints excluded: chain d residue 43 LEU Chi-restraints excluded: chain d residue 45 THR Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain e residue 3 SER Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain f residue 13 TYR Chi-restraints excluded: chain f residue 15 CYS Chi-restraints excluded: chain f residue 19 ILE Chi-restraints excluded: chain g residue 3 HIS Chi-restraints excluded: chain h residue 4 ARG Chi-restraints excluded: chain h residue 10 LEU Chi-restraints excluded: chain h residue 38 LEU Chi-restraints excluded: chain h residue 47 THR Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain i residue 37 LEU Chi-restraints excluded: chain i residue 87 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 952 random chunks: chunk 463 optimal weight: 5.9990 chunk 599 optimal weight: 8.9990 chunk 804 optimal weight: 0.2980 chunk 231 optimal weight: 40.0000 chunk 696 optimal weight: 5.9990 chunk 111 optimal weight: 10.0000 chunk 209 optimal weight: 10.0000 chunk 756 optimal weight: 2.9990 chunk 316 optimal weight: 10.0000 chunk 776 optimal weight: 7.9990 chunk 95 optimal weight: 10.0000 overall best weight: 4.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 162 GLN ** E 174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 253 HIS F 285 HIS F 362 GLN ** K 13 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 11 ASN M 42 GLN M 77 ASN ** N 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 154 ASN P 159 HIS ** Q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 79 ASN ** Q 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 133 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 68 HIS ** S 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 7 ASN U 15 GLN 1 78 ASN ** 2 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 115 GLN ** 4 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 59 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.138991 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3272 r_free = 0.3272 target = 0.115221 restraints weight = 178716.214| |-----------------------------------------------------------------------------| r_work (start): 0.3256 rms_B_bonded: 0.96 r_work: 0.3094 rms_B_bonded: 2.26 restraints_weight: 0.5000 r_work: 0.2975 rms_B_bonded: 3.86 restraints_weight: 0.2500 r_work (final): 0.2975 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8412 moved from start: 0.8136 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.096 133935 Z= 0.335 Angle : 0.683 14.607 197022 Z= 0.347 Chirality : 0.040 0.385 24773 Planarity : 0.006 0.141 12011 Dihedral : 23.440 179.863 59476 Min Nonbonded Distance : 1.818 Molprobity Statistics. All-atom Clashscore : 13.55 Ramachandran Plot: Outliers : 0.47 % Allowed : 6.24 % Favored : 93.29 % Rotamer: Outliers : 6.31 % Allowed : 28.04 % Favored : 65.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.27 % 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: -0.49 (0.11), residues: 6124 helix: 1.31 (0.11), residues: 2232 sheet: -1.37 (0.17), residues: 870 loop : -1.25 (0.11), residues: 3022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP 5 242 HIS 0.010 0.001 HIS U 147 PHE 0.025 0.002 PHE F 170 TYR 0.036 0.002 TYR X 102 ARG 0.011 0.001 ARG 5 231 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 46138.13 seconds wall clock time: 799 minutes 7.75 seconds (47947.75 seconds total)