Starting phenix.real_space_refine on Sun Mar 17 20:01:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tql_26067/03_2024/7tql_26067_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tql_26067/03_2024/7tql_26067.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/7tql_26067/03_2024/7tql_26067.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tql_26067/03_2024/7tql_26067.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tql_26067/03_2024/7tql_26067_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tql_26067/03_2024/7tql_26067_updated.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= 0.023 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 3 6.06 5 P 1735 5.49 5 S 205 5.16 5 C 44330 2.51 5 N 14854 2.21 5 O 19849 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1 GLU 618": "OE1" <-> "OE2" Residue "1 GLU 625": "OE1" <-> "OE2" Residue "1 ASP 658": "OD1" <-> "OD2" Residue "1 PHE 709": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 789": "OE1" <-> "OE2" Residue "1 PHE 808": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 809": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 854": "OE1" <-> "OE2" Residue "1 GLU 912": "OE1" <-> "OE2" Residue "1 GLU 926": "OE1" <-> "OE2" Residue "1 ASP 937": "OD1" <-> "OD2" Residue "1 GLU 955": "OE1" <-> "OE2" Residue "1 TYR 982": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 996": "OE1" <-> "OE2" Residue "1 TYR 1005": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 1066": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 1084": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 1177": "OE1" <-> "OE2" Residue "1 GLU 1201": "OE1" <-> "OE2" Residue "4 GLU 30": "OE1" <-> "OE2" Residue "4 TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 111": "OE1" <-> "OE2" Residue "B GLU 35": "OE1" <-> "OE2" Residue "B GLU 69": "OE1" <-> "OE2" Residue "B PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 118": "OE1" <-> "OE2" Residue "B ASP 151": "OD1" <-> "OD2" Residue "B TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 181": "OE1" <-> "OE2" Residue "B TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 206": "OD1" <-> "OD2" Residue "C GLU 68": "OE1" <-> "OE2" Residue "C GLU 78": "OE1" <-> "OE2" Residue "C PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 126": "OD1" <-> "OD2" Residue "C GLU 170": "OE1" <-> "OE2" Residue "C TYR 205": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 132": "OD1" <-> "OD2" Residue "D ASP 220": "OD1" <-> "OD2" Residue "D ASP 242": "OD1" <-> "OD2" Residue "E ASP 59": "OD1" <-> "OD2" Residue "E TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 199": "OE1" <-> "OE2" Residue "E ASP 206": "OD1" <-> "OD2" Residue "E PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 20": "OE1" <-> "OE2" Residue "F GLU 38": "OE1" <-> "OE2" Residue "F PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 85": "OE1" <-> "OE2" Residue "F TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 212": "OE1" <-> "OE2" Residue "G GLU 17": "OE1" <-> "OE2" Residue "G ASP 19": "OD1" <-> "OD2" Residue "G PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 150": "OE1" <-> "OE2" Residue "G TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 208": "OE1" <-> "OE2" Residue "G GLU 219": "OE1" <-> "OE2" Residue "H GLU 31": "OE1" <-> "OE2" Residue "H GLU 52": "OE1" <-> "OE2" Residue "H PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 159": "OD1" <-> "OD2" Residue "H PHE 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 61": "OD1" <-> "OD2" Residue "I TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 132": "OE1" <-> "OE2" Residue "I TYR 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 191": "OE1" <-> "OE2" Residue "I GLU 194": "OE1" <-> "OE2" Residue "J TYR 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 64": "OD1" <-> "OD2" Residue "J GLU 65": "OE1" <-> "OE2" Residue "J ASP 88": "OD1" <-> "OD2" Residue "J TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 152": "OD1" <-> "OD2" Residue "J ASP 158": "OD1" <-> "OD2" Residue "J PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 43": "OE1" <-> "OE2" Residue "K TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 70": "OE1" <-> "OE2" Residue "K GLU 123": "OE1" <-> "OE2" Residue "K GLU 171": "OE1" <-> "OE2" Residue "K GLU 176": "OE1" <-> "OE2" Residue "L TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 49": "OE1" <-> "OE2" Residue "M GLU 60": "OE1" <-> "OE2" Residue "M TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 74": "OE1" <-> "OE2" Residue "M TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 35": "OE1" <-> "OE2" Residue "N TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 56": "OD1" <-> "OD2" Residue "N PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 58": "OE1" <-> "OE2" Residue "O TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 125": "OE1" <-> "OE2" Residue "O TYR 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 25": "OE1" <-> "OE2" Residue "P PHE 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 87": "OE1" <-> "OE2" Residue "Q ASP 21": "OD1" <-> "OD2" Residue "Q TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 66": "OE1" <-> "OE2" Residue "Q PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 110": "OE1" <-> "OE2" Residue "R GLU 40": "OE1" <-> "OE2" Residue "R GLU 53": "OE1" <-> "OE2" Residue "R GLU 61": "OE1" <-> "OE2" Residue "R GLU 107": "OE1" <-> "OE2" Residue "R TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 104": "OE1" <-> "OE2" Residue "T GLU 7": "OE1" <-> "OE2" Residue "T PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 62": "OD1" <-> "OD2" Residue "T TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 89": "OD1" <-> "OD2" Residue "T TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 104": "OD1" <-> "OD2" Residue "U GLU 13": "OE1" <-> "OE2" Residue "U ASP 49": "OD1" <-> "OD2" Residue "U TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 108": "OE1" <-> "OE2" Residue "U ASP 130": "OD1" <-> "OD2" Residue "U ASP 132": "OD1" <-> "OD2" Residue "V GLU 45": "OE1" <-> "OE2" Residue "W GLU 18": "OE1" <-> "OE2" Residue "W PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 87": "OE1" <-> "OE2" Residue "W ASP 112": "OD1" <-> "OD2" Residue "X ASP 24": "OD1" <-> "OD2" Residue "X GLU 58": "OE1" <-> "OE2" Residue "X ASP 88": "OD1" <-> "OD2" Residue "Y ASP 26": "OD1" <-> "OD2" Residue "Y GLU 39": "OE1" <-> "OE2" Residue "Y PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 80": "OD1" <-> "OD2" Residue "Z GLU 7": "OE1" <-> "OE2" Residue "Z PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 28": "OD1" <-> "OD2" Residue "Z TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 76": "OD1" <-> "OD2" Residue "a ASP 51": "OD1" <-> "OD2" Residue "a TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 13": "OE1" <-> "OE2" Residue "b GLU 15": "OE1" <-> "OE2" Residue "b ASP 34": "OD1" <-> "OD2" Residue "b TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 75": "OE1" <-> "OE2" Residue "c ASP 33": "OD1" <-> "OD2" Residue "c TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 54": "OD1" <-> "OD2" Residue "f TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 120": "OE1" <-> "OE2" Residue "g PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 149": "OE1" <-> "OE2" Residue "j TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 269": "OE1" <-> "OE2" Residue "j GLU 273": "OE1" <-> "OE2" Residue "j TYR 302": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 80976 Number of models: 1 Model: "" Number of chains: 43 Chain: "1" Number of atoms: 4901 Number of conformers: 1 Conformer: "" Number of residues, atoms: 619, 4901 Classifications: {'peptide': 619} Link IDs: {'CIS': 2, 'PCIS': 1, 'PTRANS': 27, 'TRANS': 588} Chain: "2" Number of atoms: 35361 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1656, 35361 Classifications: {'RNA': 1656} Modifications used: {'rna2p_pur': 130, 'rna2p_pyr': 118, 'rna3p_pur': 750, 'rna3p_pyr': 658} Link IDs: {'rna2p': 247, 'rna3p': 1408} Chain breaks: 10 Chain: "3" Number of atoms: 1607 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 1607 Classifications: {'RNA': 75} Modifications used: {'rna2p_pur': 9, 'rna2p_pyr': 5, 'rna3p_pur': 33, 'rna3p_pyr': 28} Link IDs: {'rna2p': 13, 'rna3p': 61} Chain: "4" Number of atoms: 727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 727 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 1, 'TRANS': 88} Chain: "B" Number of atoms: 1624 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1624 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 12, 'TRANS': 193} Chain: "C" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1729 Classifications: {'peptide': 213} Link IDs: {'PTRANS': 5, 'TRANS': 207} Chain: "D" Number of atoms: 1682 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1682 Classifications: {'peptide': 218} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 12, 'TRANS': 205} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 8 Chain: "E" Number of atoms: 2050 Number of conformers: 1 Conformer: "" Number of residues, atoms: 258, 2050 Classifications: {'peptide': 258} Link IDs: {'PTRANS': 14, 'TRANS': 243} Chain: "F" Number of atoms: 1748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1748 Classifications: {'peptide': 225} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 11, 'TRANS': 213} 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: "G" Number of atoms: 1831 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1831 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 10, 'TRANS': 215} Chain: "H" Number of atoms: 1492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1492 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 9, 'TRANS': 175} Chain: "I" Number of atoms: 1682 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1682 Classifications: {'peptide': 205} Link IDs: {'PTRANS': 7, 'TRANS': 197} Chain: "J" Number of atoms: 1499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1499 Classifications: {'peptide': 180} Link IDs: {'PTRANS': 6, 'TRANS': 173} Chain: "K" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1495 Classifications: {'peptide': 189} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 183} Chain: "L" Number of atoms: 1204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 147, 1204 Classifications: {'peptide': 147} Link IDs: {'PTRANS': 6, 'TRANS': 140} Chain: "M" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 816 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 7, 'TRANS': 89} Chain: "N" Number of atoms: 1152 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1152 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 8, 'TRANS': 132} Chain: "O" Number of atoms: 929 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 929 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 2, 'TRANS': 117} Chain: "P" Number of atoms: 998 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 998 Classifications: {'peptide': 134} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 127} 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: "Q" Number of atoms: 950 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 950 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "R" Number of atoms: 1109 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1109 Classifications: {'peptide': 139} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "S" Number of atoms: 1066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1066 Classifications: {'peptide': 132} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 125} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 1162 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1162 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 3, 'TRANS': 136} Chain: "U" Number of atoms: 1083 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1083 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 4, 'TRANS': 134} Chain: "V" Number of atoms: 803 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 803 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 5, 'TRANS': 95} Chain: "W" Number of atoms: 1034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1034 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 1, 'TRANS': 125} Chain: "X" Number of atoms: 1098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1098 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "Y" Number of atoms: 1006 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 1006 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 4, 'TRANS': 118} Chain: "Z" Number of atoms: 625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 625 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 1, 'TRANS': 80} Chain: "a" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 574 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 2, 'TRANS': 69} Chain: "b" Number of atoms: 640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 82, 640 Classifications: {'peptide': 82} Link IDs: {'PTRANS': 5, 'TRANS': 76} Chain: "c" Number of atoms: 792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 792 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 6, 'TRANS': 92} Chain: "d" Number of atoms: 449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 58, 449 Classifications: {'peptide': 58} Link IDs: {'PTRANS': 1, 'TRANS': 56} Chain: "e" Number of atoms: 391 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 391 Classifications: {'peptide': 51} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'CIS': 1, 'PTRANS': 2, 'TRANS': 47} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "f" Number of atoms: 455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 455 Classifications: {'peptide': 54} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 52} Chain: "g" Number of atoms: 529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 529 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 2, 'TRANS': 62} Chain: "h" Number of atoms: 185 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 185 Classifications: {'peptide': 19} Link IDs: {'TRANS': 18} Chain: "j" Number of atoms: 2440 Number of conformers: 1 Conformer: "" Number of residues, atoms: 314, 2440 Classifications: {'peptide': 314} Link IDs: {'PTRANS': 10, 'TRANS': 303} Chain: "1" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 32 Unusual residues: {'GNP': 1} Classifications: {'undetermined': 1} Chain: "3" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 23 Classifications: {'RNA': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 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: "g" 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 75855 SG CYS c 23 114.011 87.185 135.885 1.00120.02 S ATOM 76259 SG CYS c 74 113.194 89.452 133.209 1.00121.83 S ATOM 76278 SG CYS c 77 112.106 86.405 132.516 1.00105.90 S ATOM 77471 SG CYS f 21 59.252 89.846 80.230 1.00112.75 S ATOM 77495 SG CYS f 24 62.474 91.859 79.459 1.00120.00 S ATOM 77642 SG CYS f 42 61.074 92.215 83.041 1.00120.37 S ATOM 78081 SG CYS g 121 47.030 88.030 31.407 1.00231.73 S ATOM 78117 SG CYS g 126 45.735 90.227 34.466 1.00229.37 S ATOM 78235 SG CYS g 141 49.525 89.810 33.071 1.00216.71 S ATOM 78254 SG CYS g 144 48.296 87.069 34.751 1.00222.63 S Time building chain proxies: 32.57, per 1000 atoms: 0.40 Number of scatterers: 80976 At special positions: 0 Unit cell: (221.39, 239.73, 212.22, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 3 29.99 S 205 16.00 P 1735 15.00 O 19849 8.00 N 14854 7.00 C 44330 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 Atom "ATOM 21936 O4' G 2 985 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 30.83 Conformation dependent library (CDL) restraints added in 6.3 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 201 " pdb="ZN ZN c 201 " - pdb=" SG CYS c 77 " pdb="ZN ZN c 201 " - pdb=" SG CYS c 74 " pdb="ZN ZN c 201 " - pdb=" SG CYS c 23 " pdb=" ZN f 201 " pdb="ZN ZN f 201 " - pdb=" SG CYS f 42 " pdb="ZN ZN f 201 " - pdb=" SG CYS f 24 " pdb="ZN ZN f 201 " - pdb=" SG CYS f 21 " pdb=" ZN g 500 " pdb="ZN ZN g 500 " - pdb=" SG CYS g 141 " pdb="ZN ZN g 500 " - pdb=" SG CYS g 126 " pdb="ZN ZN g 500 " - pdb=" SG CYS g 144 " pdb="ZN ZN g 500 " - pdb=" SG CYS g 121 " Number of angles added : 6 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10236 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 173 helices and 62 sheets defined 30.1% alpha, 16.7% beta 478 base pairs and 957 stacking pairs defined. Time for finding SS restraints: 30.35 Creating SS restraints... Processing helix chain '1' and resid 602 through 621 Processing helix chain '1' and resid 647 through 652 Processing helix chain '1' and resid 676 through 685 removed outlier: 3.755A pdb=" N MET 1 684 " --> pdb=" O GLU 1 680 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE 1 685 " --> pdb=" O GLN 1 681 " (cutoff:3.500A) Processing helix chain '1' and resid 708 through 713 removed outlier: 4.123A pdb=" N ASN 1 711 " --> pdb=" O SER 1 708 " (cutoff:3.500A) Processing helix chain '1' and resid 729 through 731 No H-bonds generated for 'chain '1' and resid 729 through 731' Processing helix chain '1' and resid 735 through 746 Processing helix chain '1' and resid 772 through 777 Processing helix chain '1' and resid 781 through 801 removed outlier: 4.197A pdb=" N GLN 1 801 " --> pdb=" O GLU 1 797 " (cutoff:3.500A) Processing helix chain '1' and resid 831 through 844 Processing helix chain '1' and resid 988 through 1001 Processing helix chain '1' and resid 1015 through 1025 Processing helix chain '1' and resid 1043 through 1051 Processing helix chain '1' and resid 1062 through 1081 Processing helix chain '1' and resid 1188 through 1195 Processing helix chain '1' and resid 1207 through 1214 removed outlier: 3.909A pdb=" N LYS 11214 " --> pdb=" O VAL 11211 " (cutoff:3.500A) Processing helix chain '4' and resid 63 through 65 No H-bonds generated for 'chain '4' and resid 63 through 65' Processing helix chain '4' and resid 97 through 105 Processing helix chain 'B' and resid 6 through 8 No H-bonds generated for 'chain 'B' and resid 6 through 8' Processing helix chain 'B' and resid 12 through 21 removed outlier: 3.536A pdb=" N ALA B 21 " --> pdb=" O LYS B 17 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 36 No H-bonds generated for 'chain 'B' and resid 34 through 36' Processing helix chain 'B' and resid 51 through 66 Processing helix chain 'B' and resid 84 through 94 Processing helix chain 'B' and resid 131 through 139 removed outlier: 3.704A pdb=" N SER B 138 " --> pdb=" O LEU B 134 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N TYR B 139 " --> pdb=" O THR B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 186 removed outlier: 3.644A pdb=" N GLY B 172 " --> pdb=" O ALA B 168 " (cutoff:3.500A) Processing helix chain 'B' and resid 199 through 202 Processing helix chain 'C' and resid 24 through 27 Processing helix chain 'C' and resid 58 through 61 No H-bonds generated for 'chain 'C' and resid 58 through 61' Processing helix chain 'C' and resid 71 through 73 No H-bonds generated for 'chain 'C' and resid 71 through 73' Processing helix chain 'C' and resid 107 through 113 Processing helix chain 'C' and resid 158 through 177 Processing helix chain 'C' and resid 181 through 189 removed outlier: 4.022A pdb=" N ASN C 186 " --> pdb=" O LYS C 182 " (cutoff:3.500A) Processing helix chain 'C' and resid 192 through 200 Processing helix chain 'C' and resid 225 through 232 Processing helix chain 'D' and resid 65 through 71 Processing helix chain 'D' and resid 79 through 84 Processing helix chain 'D' and resid 91 through 98 Processing helix chain 'D' and resid 147 through 160 Processing helix chain 'D' and resid 208 through 216 removed outlier: 3.636A pdb=" N LEU D 213 " --> pdb=" O VAL D 209 " (cutoff:3.500A) Processing helix chain 'D' and resid 233 through 247 removed outlier: 4.012A pdb=" N THR D 247 " --> pdb=" O ALA D 243 " (cutoff:3.500A) Processing helix chain 'D' and resid 253 through 255 No H-bonds generated for 'chain 'D' and resid 253 through 255' Processing helix chain 'D' and resid 265 through 268 No H-bonds generated for 'chain 'D' and resid 265 through 268' Processing helix chain 'D' and resid 270 through 273 No H-bonds generated for 'chain 'D' and resid 270 through 273' Processing helix chain 'E' and resid 16 through 18 No H-bonds generated for 'chain 'E' and resid 16 through 18' Processing helix chain 'E' and resid 38 through 40 No H-bonds generated for 'chain 'E' and resid 38 through 40' Processing helix chain 'E' and resid 44 through 49 Processing helix chain 'E' and resid 58 through 67 removed outlier: 3.650A pdb=" N LYS E 62 " --> pdb=" O GLY E 58 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLN E 67 " --> pdb=" O LYS E 63 " (cutoff:3.500A) Processing helix chain 'E' and resid 222 through 224 No H-bonds generated for 'chain 'E' and resid 222 through 224' Processing helix chain 'E' and resid 248 through 258 Processing helix chain 'F' and resid 7 through 29 Processing helix chain 'F' and resid 55 through 59 Processing helix chain 'F' and resid 66 through 77 removed outlier: 4.044A pdb=" N ALA F 71 " --> pdb=" O ARG F 67 " (cutoff:3.500A) Processing helix chain 'F' and resid 98 through 109 Processing helix chain 'F' and resid 115 through 129 Processing helix chain 'F' and resid 163 through 167 Processing helix chain 'G' and resid 21 through 24 No H-bonds generated for 'chain 'G' and resid 21 through 24' Processing helix chain 'G' and resid 122 through 125 No H-bonds generated for 'chain 'G' and resid 122 through 125' Processing helix chain 'G' and resid 138 through 145 Processing helix chain 'G' and resid 182 through 225 removed outlier: 3.789A pdb=" N LEU G 194 " --> pdb=" O ARG G 190 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS G 195 " --> pdb=" O ARG G 191 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LYS G 196 " --> pdb=" O ILE G 192 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS G 215 " --> pdb=" O LYS G 211 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ARG G 224 " --> pdb=" O ALA G 220 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLN G 225 " --> pdb=" O LYS G 221 " (cutoff:3.500A) Processing helix chain 'H' and resid 18 through 33 removed outlier: 3.911A pdb=" N GLN H 25 " --> pdb=" O SER H 21 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLU H 29 " --> pdb=" O GLN H 25 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N LEU H 30 " --> pdb=" O ALA H 26 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLU H 31 " --> pdb=" O LEU H 27 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N MET H 32 " --> pdb=" O LEU H 28 " (cutoff:3.500A) Processing helix chain 'H' and resid 37 through 40 No H-bonds generated for 'chain 'H' and resid 37 through 40' Processing helix chain 'H' and resid 66 through 86 removed outlier: 4.181A pdb=" N LYS H 70 " --> pdb=" O VAL H 66 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N SER H 71 " --> pdb=" O PRO H 67 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS H 74 " --> pdb=" O LYS H 70 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ILE H 75 " --> pdb=" O SER H 71 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N VAL H 77 " --> pdb=" O GLN H 73 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N ARG H 78 " --> pdb=" O LYS H 74 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ARG H 81 " --> pdb=" O VAL H 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 118 through 120 No H-bonds generated for 'chain 'H' and resid 118 through 120' Processing helix chain 'H' and resid 122 through 133 Processing helix chain 'H' and resid 163 through 166 No H-bonds generated for 'chain 'H' and resid 163 through 166' Processing helix chain 'H' and resid 170 through 180 removed outlier: 4.482A pdb=" N LYS H 178 " --> pdb=" O SER H 174 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LYS H 179 " --> pdb=" O GLY H 175 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU H 180 " --> pdb=" O VAL H 176 " (cutoff:3.500A) Processing helix chain 'I' and resid 49 through 51 No H-bonds generated for 'chain 'I' and resid 49 through 51' Processing helix chain 'I' and resid 89 through 93 Processing helix chain 'I' and resid 107 through 116 Processing helix chain 'I' and resid 133 through 137 removed outlier: 4.003A pdb=" N LEU I 137 " --> pdb=" O GLU I 134 " (cutoff:3.500A) Processing helix chain 'I' and resid 143 through 155 removed outlier: 4.259A pdb=" N LYS I 154 " --> pdb=" O ASP I 150 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N ASN I 155 " --> pdb=" O GLU I 151 " (cutoff:3.500A) Processing helix chain 'I' and resid 160 through 168 removed outlier: 4.024A pdb=" N GLU I 164 " --> pdb=" O SER I 160 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N GLN I 165 " --> pdb=" O LEU I 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 192 through 205 Processing helix chain 'J' and resid 24 through 35 Processing helix chain 'J' and resid 41 through 61 removed outlier: 3.567A pdb=" N VAL J 46 " --> pdb=" O GLU J 42 " (cutoff:3.500A) Processing helix chain 'J' and resid 68 through 84 Processing helix chain 'J' and resid 94 through 99 Processing helix chain 'J' and resid 102 through 108 removed outlier: 4.117A pdb=" N ARG J 108 " --> pdb=" O ASP J 104 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 116 Processing helix chain 'J' and resid 123 through 131 removed outlier: 3.855A pdb=" N ARG J 127 " --> pdb=" O ILE J 123 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL J 128 " --> pdb=" O HIS J 124 " (cutoff:3.500A) Processing helix chain 'J' and resid 172 through 179 Processing helix chain 'K' and resid 19 through 21 No H-bonds generated for 'chain 'K' and resid 19 through 21' Processing helix chain 'K' and resid 43 through 45 No H-bonds generated for 'chain 'K' and resid 43 through 45' Processing helix chain 'K' and resid 63 through 65 No H-bonds generated for 'chain 'K' and resid 63 through 65' Processing helix chain 'K' and resid 68 through 74 Processing helix chain 'K' and resid 80 through 82 No H-bonds generated for 'chain 'K' and resid 80 through 82' Processing helix chain 'K' and resid 86 through 104 removed outlier: 3.896A pdb=" N ARG K 91 " --> pdb=" O LEU K 87 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 119 Processing helix chain 'K' and resid 143 through 162 Processing helix chain 'K' and resid 169 through 181 Processing helix chain 'K' and resid 188 through 203 Processing helix chain 'L' and resid 24 through 27 No H-bonds generated for 'chain 'L' and resid 24 through 27' Processing helix chain 'L' and resid 48 through 52 Processing helix chain 'M' and resid 5 through 18 Processing helix chain 'M' and resid 42 through 55 removed outlier: 3.893A pdb=" N ARG M 55 " --> pdb=" O SER M 51 " (cutoff:3.500A) Processing helix chain 'M' and resid 73 through 83 Processing helix chain 'M' and resid 92 through 94 No H-bonds generated for 'chain 'M' and resid 92 through 94' Processing helix chain 'N' and resid 30 through 43 removed outlier: 3.827A pdb=" N LYS N 43 " --> pdb=" O LYS N 39 " (cutoff:3.500A) Processing helix chain 'N' and resid 47 through 56 Processing helix chain 'N' and resid 63 through 67 Processing helix chain 'N' and resid 71 through 78 Processing helix chain 'N' and resid 86 through 102 Processing helix chain 'N' and resid 109 through 132 removed outlier: 3.667A pdb=" N TYR N 128 " --> pdb=" O ARG N 124 " (cutoff:3.500A) Processing helix chain 'O' and resid 14 through 25 removed outlier: 3.802A pdb=" N ALA O 17 " --> pdb=" O VAL O 14 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS O 23 " --> pdb=" O GLU O 20 " (cutoff:3.500A) Processing helix chain 'O' and resid 38 through 44 removed outlier: 3.661A pdb=" N LYS O 44 " --> pdb=" O LYS O 40 " (cutoff:3.500A) Processing helix chain 'O' and resid 59 through 71 removed outlier: 3.837A pdb=" N LYS O 63 " --> pdb=" O PRO O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 82 through 89 Processing helix chain 'O' and resid 118 through 124 removed outlier: 4.969A pdb=" N VAL O 123 " --> pdb=" O GLN O 119 " (cutoff:3.500A) Processing helix chain 'O' and resid 126 through 128 No H-bonds generated for 'chain 'O' and resid 126 through 128' Processing helix chain 'P' and resid 58 through 61 No H-bonds generated for 'chain 'P' and resid 58 through 61' Processing helix chain 'P' and resid 71 through 88 removed outlier: 3.976A pdb=" N GLU P 87 " --> pdb=" O GLN P 83 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU P 88 " --> pdb=" O ARG P 84 " (cutoff:3.500A) Processing helix chain 'P' and resid 111 through 122 Processing helix chain 'Q' and resid 22 through 26 Processing helix chain 'Q' and resid 33 through 36 No H-bonds generated for 'chain 'Q' and resid 33 through 36' Processing helix chain 'Q' and resid 39 through 47 Processing helix chain 'Q' and resid 51 through 65 Processing helix chain 'Q' and resid 87 through 89 No H-bonds generated for 'chain 'Q' and resid 87 through 89' Processing helix chain 'Q' and resid 117 through 119 No H-bonds generated for 'chain 'Q' and resid 117 through 119' Processing helix chain 'R' and resid 39 through 41 No H-bonds generated for 'chain 'R' and resid 39 through 41' Processing helix chain 'R' and resid 45 through 58 removed outlier: 5.210A pdb=" N TYR R 49 " --> pdb=" O THR R 46 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU R 53 " --> pdb=" O LYS R 50 " (cutoff:3.500A) Proline residue: R 54 - end of helix removed outlier: 3.853A pdb=" N LEU R 57 " --> pdb=" O PRO R 54 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LEU R 58 " --> pdb=" O VAL R 55 " (cutoff:3.500A) Processing helix chain 'R' and resid 60 through 63 No H-bonds generated for 'chain 'R' and resid 60 through 63' Processing helix chain 'R' and resid 77 through 98 removed outlier: 3.842A pdb=" N SER R 89 " --> pdb=" O ARG R 85 " (cutoff:3.500A) Processing helix chain 'R' and resid 102 through 115 removed outlier: 4.333A pdb=" N ILE R 111 " --> pdb=" O GLU R 107 " (cutoff:3.500A) Processing helix chain 'R' and resid 117 through 119 No H-bonds generated for 'chain 'R' and resid 117 through 119' Processing helix chain 'S' and resid 7 through 19 Processing helix chain 'S' and resid 28 through 38 removed outlier: 3.681A pdb=" N GLU S 36 " --> pdb=" O LYS S 32 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLU S 37 " --> pdb=" O ARG S 33 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 through 63 removed outlier: 3.691A pdb=" N ARG S 60 " --> pdb=" O HIS S 56 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N GLN S 62 " --> pdb=" O MET S 58 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ARG S 63 " --> pdb=" O LYS S 59 " (cutoff:3.500A) Processing helix chain 'S' and resid 74 through 82 Processing helix chain 'S' and resid 100 through 109 removed outlier: 3.796A pdb=" N LEU S 109 " --> pdb=" O MET S 105 " (cutoff:3.500A) Processing helix chain 'T' and resid 26 through 32 removed outlier: 4.640A pdb=" N THR T 31 " --> pdb=" O ALA T 27 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ALA T 32 " --> pdb=" O PHE T 28 " (cutoff:3.500A) Processing helix chain 'T' and resid 40 through 47 Processing helix chain 'T' and resid 56 through 58 No H-bonds generated for 'chain 'T' and resid 56 through 58' Processing helix chain 'T' and resid 61 through 72 Processing helix chain 'T' and resid 75 through 77 No H-bonds generated for 'chain 'T' and resid 75 through 77' Processing helix chain 'T' and resid 81 through 83 No H-bonds generated for 'chain 'T' and resid 81 through 83' Processing helix chain 'T' and resid 100 through 117 removed outlier: 3.644A pdb=" N ILE T 117 " --> pdb=" O ARG T 113 " (cutoff:3.500A) Processing helix chain 'T' and resid 120 through 126 Processing helix chain 'U' and resid 6 through 8 No H-bonds generated for 'chain 'U' and resid 6 through 8' Processing helix chain 'U' and resid 11 through 25 removed outlier: 3.937A pdb=" N VAL U 15 " --> pdb=" O GLN U 11 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ARG U 16 " --> pdb=" O GLN U 12 " (cutoff:3.500A) Processing helix chain 'U' and resid 52 through 66 Processing helix chain 'U' and resid 72 through 78 Processing helix chain 'U' and resid 97 through 110 Processing helix chain 'U' and resid 125 through 140 Processing helix chain 'V' and resid 30 through 46 removed outlier: 4.073A pdb=" N LYS V 46 " --> pdb=" O GLY V 42 " (cutoff:3.500A) Processing helix chain 'V' and resid 95 through 104 removed outlier: 3.519A pdb=" N GLN V 100 " --> pdb=" O GLU V 96 " (cutoff:3.500A) Processing helix chain 'W' and resid 6 through 20 Processing helix chain 'W' and resid 32 through 43 Processing helix chain 'W' and resid 83 through 92 removed outlier: 4.347A pdb=" N GLU W 87 " --> pdb=" O LEU W 83 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N LYS W 88 " --> pdb=" O LYS W 84 " (cutoff:3.500A) Processing helix chain 'W' and resid 113 through 119 Processing helix chain 'X' and resid 10 through 23 removed outlier: 4.582A pdb=" N TRP X 22 " --> pdb=" O ARG X 18 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N HIS X 23 " --> pdb=" O ASP X 19 " (cutoff:3.500A) Processing helix chain 'X' and resid 25 through 31 Processing helix chain 'X' and resid 35 through 38 No H-bonds generated for 'chain 'X' and resid 35 through 38' Processing helix chain 'X' and resid 90 through 92 No H-bonds generated for 'chain 'X' and resid 90 through 92' Processing helix chain 'X' and resid 130 through 135 Processing helix chain 'Y' and resid 37 through 48 Processing helix chain 'Y' and resid 52 through 54 No H-bonds generated for 'chain 'Y' and resid 52 through 54' Processing helix chain 'Y' and resid 79 through 85 Processing helix chain 'Y' and resid 88 through 94 removed outlier: 3.549A pdb=" N ARG Y 93 " --> pdb=" O HIS Y 89 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS Y 94 " --> pdb=" O ARG Y 90 " (cutoff:3.500A) Processing helix chain 'Y' and resid 104 through 116 removed outlier: 4.159A pdb=" N LYS Y 116 " --> pdb=" O ASN Y 112 " (cutoff:3.500A) Processing helix chain 'Y' and resid 120 through 124 Processing helix chain 'Z' and resid 57 through 62 Processing helix chain 'Z' and resid 65 through 76 Processing helix chain 'a' and resid 52 through 64 removed outlier: 4.004A pdb=" N LYS a 57 " --> pdb=" O ALA a 53 " (cutoff:3.500A) Proline residue: a 63 - end of helix Processing helix chain 'a' and resid 70 through 76 Processing helix chain 'a' and resid 81 through 94 removed outlier: 3.656A pdb=" N GLN a 89 " --> pdb=" O ARG a 85 " (cutoff:3.500A) Processing helix chain 'b' and resid 12 through 17 Processing helix chain 'c' and resid 47 through 56 removed outlier: 4.271A pdb=" N ARG c 51 " --> pdb=" O ALA c 47 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N ASP c 52 " --> pdb=" O ALA c 48 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ILE c 53 " --> pdb=" O ALA c 49 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLU c 55 " --> pdb=" O ARG c 51 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA c 56 " --> pdb=" O ASP c 52 " (cutoff:3.500A) Processing helix chain 'c' and resid 75 through 80 Processing helix chain 'e' and resid 11 through 14 No H-bonds generated for 'chain 'e' and resid 11 through 14' Processing helix chain 'e' and resid 30 through 42 removed outlier: 3.517A pdb=" N ARG e 35 " --> pdb=" O ALA e 32 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N MET e 36 " --> pdb=" O LYS e 33 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLN e 37 " --> pdb=" O ARG e 34 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ASN e 39 " --> pdb=" O MET e 36 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG e 40 " --> pdb=" O GLN e 37 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N PHE e 42 " --> pdb=" O ASN e 39 " (cutoff:3.500A) Processing helix chain 'f' and resid 33 through 35 No H-bonds generated for 'chain 'f' and resid 33 through 35' Processing helix chain 'f' and resid 40 through 50 removed outlier: 5.328A pdb=" N LYS f 48 " --> pdb=" O ARG f 44 " (cutoff:3.500A) removed outlier: 5.806A pdb=" N ASP f 49 " --> pdb=" O GLN f 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 101 through 104 Processing helix chain 'h' and resid 3 through 18 Processing sheet with id= A, first strand: chain '1' and resid 699 through 702 removed outlier: 6.231A pdb=" N ILE 1 722 " --> pdb=" O CYS 1 635 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N LEU 1 637 " --> pdb=" O ILE 1 722 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N ILE 1 724 " --> pdb=" O LEU 1 637 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain '1' and resid 945 through 947 removed outlier: 4.123A pdb=" N ALA 1 858 " --> pdb=" O LEU 1 947 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N GLN 1 859 " --> pdb=" O LEU 1 877 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N LEU 1 877 " --> pdb=" O GLN 1 859 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LEU 1 934 " --> pdb=" O GLY 1 903 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N GLY 1 903 " --> pdb=" O LEU 1 934 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain '1' and resid 862 through 866 removed outlier: 3.838A pdb=" N GLY 1 870 " --> pdb=" O LEU 1 866 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain '1' and resid 897 through 900 removed outlier: 3.506A pdb=" N THR 1 887 " --> pdb=" O ALA 1 950 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU 1 948 " --> pdb=" O ILE 1 889 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain '1' and resid 1008 through 1010 removed outlier: 6.708A pdb=" N VAL 1 983 " --> pdb=" O ASN 11009 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N ARG 11055 " --> pdb=" O ILE 11034 " (cutoff:3.500A) removed outlier: 7.868A pdb=" N ALA 11036 " --> pdb=" O ARG 11055 " (cutoff:3.500A) removed outlier: 5.923A pdb=" N PHE 11057 " --> pdb=" O ALA 11036 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain '1' and resid 1092 through 1096 removed outlier: 5.638A pdb=" N LYS 11095 " --> pdb=" O VAL 11114 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N VAL 11114 " --> pdb=" O LYS 11095 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain '1' and resid 1125 through 1129 Processing sheet with id= H, first strand: chain '4' and resid 34 through 38 removed outlier: 3.993A pdb=" N ASP 4 75 " --> pdb=" O VAL 4 38 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N GLY 4 80 " --> pdb=" O VAL 4 91 " (cutoff:3.500A) removed outlier: 5.963A pdb=" N VAL 4 91 " --> pdb=" O GLY 4 80 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N LEU 4 58 " --> pdb=" O ALA 4 89 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N VAL 4 91 " --> pdb=" O LEU 4 58 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N HIS 4 60 " --> pdb=" O VAL 4 91 " (cutoff:3.500A) removed outlier: 8.290A pdb=" N LEU 4 93 " --> pdb=" O HIS 4 60 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'B' and resid 97 through 100 removed outlier: 6.206A pdb=" N LEU B 121 " --> pdb=" O SER B 75 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N ILE B 77 " --> pdb=" O LEU B 121 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N VAL B 123 " --> pdb=" O ILE B 77 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU B 147 " --> pdb=" O VAL B 124 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N ILE B 159 " --> pdb=" O ALA B 146 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N CYS B 148 " --> pdb=" O ILE B 159 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE B 161 " --> pdb=" O CYS B 148 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'B' and resid 38 through 41 removed outlier: 7.013A pdb=" N ILE B 48 " --> pdb=" O TYR B 39 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'C' and resid 90 through 92 removed outlier: 8.404A pdb=" N CYS C 96 " --> pdb=" O TRP C 30 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N ASP C 32 " --> pdb=" O CYS C 96 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLY C 45 " --> pdb=" O VAL C 33 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'C' and resid 66 through 69 removed outlier: 5.270A pdb=" N ILE C 87 " --> pdb=" O PHE C 100 " (cutoff:3.500A) removed outlier: 5.047A pdb=" N PHE C 100 " --> pdb=" O ILE C 87 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'C' and resid 120 through 128 removed outlier: 3.561A pdb=" N LYS C 219 " --> pdb=" O LEU C 134 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N ARG C 136 " --> pdb=" O MET C 217 " (cutoff:3.500A) removed outlier: 5.657A pdb=" N MET C 217 " --> pdb=" O ARG C 136 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N PHE C 138 " --> pdb=" O VAL C 215 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL C 215 " --> pdb=" O PHE C 138 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'D' and resid 136 through 144 removed outlier: 3.725A pdb=" N HIS D 136 " --> pdb=" O ASP D 132 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N ALA D 129 " --> pdb=" O VAL D 106 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N VAL D 106 " --> pdb=" O ALA D 129 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N GLY D 131 " --> pdb=" O ASP D 104 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N ASP D 104 " --> pdb=" O GLY D 131 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'D' and resid 184 through 188 Processing sheet with id= P, first strand: chain 'E' and resid 70 through 72 Processing sheet with id= Q, first strand: chain 'E' and resid 121 through 125 removed outlier: 3.697A pdb=" N ASP E 171 " --> pdb=" O GLN E 161 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N ASP E 163 " --> pdb=" O ILE E 169 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N ILE E 169 " --> pdb=" O ASP E 163 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'E' and resid 225 through 227 removed outlier: 6.946A pdb=" N HIS E 209 " --> pdb=" O THR E 196 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N ARG E 198 " --> pdb=" O VAL E 207 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N VAL E 207 " --> pdb=" O ARG E 198 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'E' and resid 126 through 132 removed outlier: 7.174A pdb=" N VAL E 140 " --> pdb=" O ARG E 127 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ILE E 129 " --> pdb=" O HIS E 138 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N HIS E 138 " --> pdb=" O ILE E 129 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N VAL E 131 " --> pdb=" O ILE E 136 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N ILE E 136 " --> pdb=" O VAL E 131 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'F' and resid 84 through 90 removed outlier: 7.845A pdb=" N THR F 46 " --> pdb=" O GLU F 85 " (cutoff:3.500A) removed outlier: 8.110A pdb=" N TYR F 87 " --> pdb=" O THR F 46 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N ILE F 48 " --> pdb=" O TYR F 87 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N GLU F 89 " --> pdb=" O ILE F 48 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ILE F 50 " --> pdb=" O GLU F 89 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'F' and resid 148 through 155 removed outlier: 3.585A pdb=" N GLY F 133 " --> pdb=" O MET F 189 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'G' and resid 12 through 16 removed outlier: 3.501A pdb=" N CYS G 12 " --> pdb=" O PHE G 7 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N VAL G 112 " --> pdb=" O ILE G 52 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N ILE G 52 " --> pdb=" O VAL G 112 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N TYR G 48 " --> pdb=" O ALA G 38 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'G' and resid 72 through 77 Processing sheet with id= X, first strand: chain 'G' and resid 160 through 162 Processing sheet with id= Y, first strand: chain 'H' and resid 91 through 96 removed outlier: 4.066A pdb=" N HIS H 91 " --> pdb=" O LYS H 58 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'H' and resid 185 through 189 removed outlier: 8.628A pdb=" N ASN H 186 " --> pdb=" O ARG H 152 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N ILE H 154 " --> pdb=" O ASN H 186 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N GLU H 188 " --> pdb=" O ILE H 154 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N VAL H 156 " --> pdb=" O GLU H 188 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'I' and resid 62 through 67 Processing sheet with id= AB, first strand: chain 'I' and resid 187 through 189 removed outlier: 6.407A pdb=" N ASP I 105 " --> pdb=" O ILE I 78 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N ILE I 78 " --> pdb=" O ASP I 105 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'I' and resid 42 through 47 removed outlier: 6.615A pdb=" N HIS I 44 " --> pdb=" O ALA I 57 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ALA I 57 " --> pdb=" O HIS I 44 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N VAL I 46 " --> pdb=" O TYR I 55 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N TYR I 55 " --> pdb=" O VAL I 46 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'J' and resid 135 through 137 Processing sheet with id= AE, first strand: chain 'K' and resid 123 through 127 Processing sheet with id= AF, first strand: chain 'L' and resid 101 through 112 removed outlier: 6.202A pdb=" N ARG L 89 " --> pdb=" O VAL L 77 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N VAL L 77 " --> pdb=" O ARG L 89 " (cutoff:3.500A) removed outlier: 8.552A pdb=" N ASP L 91 " --> pdb=" O GLY L 75 " (cutoff:3.500A) removed outlier: 8.701A pdb=" N GLY L 75 " --> pdb=" O ASP L 91 " (cutoff:3.500A) removed outlier: 15.926A pdb=" N LEU L 93 " --> pdb=" O LEU L 73 " (cutoff:3.500A) removed outlier: 17.120A pdb=" N LEU L 73 " --> pdb=" O LEU L 93 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N GLY L 129 " --> pdb=" O VAL L 142 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N VAL L 142 " --> pdb=" O GLY L 129 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'M' and resid 20 through 23 Processing sheet with id= AH, first strand: chain 'O' and resid 31 through 33 removed outlier: 3.599A pdb=" N LEU O 49 " --> pdb=" O VAL O 111 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ASN O 75 " --> pdb=" O CYS O 50 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N LEU O 52 " --> pdb=" O ASN O 75 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N ILE O 77 " --> pdb=" O LEU O 52 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'P' and resid 52 through 57 removed outlier: 6.860A pdb=" N VAL P 44 " --> pdb=" O ILE P 53 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N ARG P 55 " --> pdb=" O VAL P 42 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N VAL P 42 " --> pdb=" O ARG P 55 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N THR P 57 " --> pdb=" O THR P 40 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N THR P 40 " --> pdb=" O THR P 57 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N ALA P 92 " --> pdb=" O GLY P 29 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N CYS P 31 " --> pdb=" O ALA P 92 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N HIS P 94 " --> pdb=" O CYS P 31 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N ILE P 33 " --> pdb=" O HIS P 94 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N LYS P 96 " --> pdb=" O ILE P 33 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N ALA P 35 " --> pdb=" O LYS P 96 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N ARG P 98 " --> pdb=" O ALA P 35 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'Q' and resid 76 through 78 Processing sheet with id= AK, first strand: chain 'R' and resid 10 through 16 Processing sheet with id= AL, first strand: chain 'S' and resid 96 through 98 Processing sheet with id= AM, first strand: chain 'T' and resid 12 through 15 Processing sheet with id= AN, first strand: chain 'U' and resid 81 through 83 Processing sheet with id= AO, first strand: chain 'U' and resid 113 through 115 Processing sheet with id= AP, first strand: chain 'V' and resid 111 through 116 removed outlier: 4.460A pdb=" N LYS V 49 " --> pdb=" O HIS V 92 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'V' and resid 59 through 66 removed outlier: 3.591A pdb=" N THR V 65 " --> pdb=" O ASP V 78 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'W' and resid 24 through 27 Processing sheet with id= AS, first strand: chain 'W' and resid 71 through 74 removed outlier: 7.117A pdb=" N VAL W 103 " --> pdb=" O LEU W 126 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N PHE W 128 " --> pdb=" O PHE W 101 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N PHE W 101 " --> pdb=" O PHE W 128 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'X' and resid 99 through 103 removed outlier: 6.787A pdb=" N ARG X 71 " --> pdb=" O LEU X 52 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N LYS X 54 " --> pdb=" O CYS X 69 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N CYS X 69 " --> pdb=" O LYS X 54 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N GLY X 56 " --> pdb=" O ARG X 67 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N ARG X 67 " --> pdb=" O GLY X 56 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N LYS X 68 " --> pdb=" O VAL X 85 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL X 85 " --> pdb=" O LYS X 68 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N PHE X 120 " --> pdb=" O PHE X 84 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N LEU X 101 " --> pdb=" O VAL X 123 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'Y' and resid 6 through 9 Processing sheet with id= AV, first strand: chain 'Y' and resid 13 through 15 Processing sheet with id= AW, first strand: chain 'Z' and resid 32 through 37 Processing sheet with id= AX, first strand: chain 'a' and resid 97 through 101 removed outlier: 7.064A pdb=" N ILE a 108 " --> pdb=" O VAL a 100 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'b' and resid 44 through 47 removed outlier: 3.580A pdb=" N THR b 44 " --> pdb=" O VAL b 35 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'c' and resid 20 through 22 Processing sheet with id= BA, first strand: chain 'c' and resid 36 through 43 removed outlier: 3.506A pdb=" N VAL c 69 " --> pdb=" O VAL c 40 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'd' and resid 55 through 58 removed outlier: 3.506A pdb=" N THR d 15 " --> pdb=" O ARG d 31 " (cutoff:3.500A) removed outlier: 7.596A pdb=" N ARG d 31 " --> pdb=" O THR d 15 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N VAL d 17 " --> pdb=" O GLN d 29 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N GLN d 29 " --> pdb=" O VAL d 17 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'g' and resid 106 through 108 removed outlier: 3.840A pdb=" N SER g 115 " --> pdb=" O LYS g 107 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'j' and resid 20 through 22 removed outlier: 3.862A pdb=" N GLN j 20 " --> pdb=" O ALA j 34 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ILE j 31 " --> pdb=" O TRP j 43 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N LYS j 44 " --> pdb=" O PRO j 55 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain 'j' and resid 66 through 70 removed outlier: 6.924A pdb=" N GLY j 81 " --> pdb=" O SER j 67 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL j 69 " --> pdb=" O LEU j 79 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LEU j 79 " --> pdb=" O VAL j 69 " (cutoff:3.500A) removed outlier: 5.712A pdb=" N ASP j 91 " --> pdb=" O THR j 97 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N THR j 97 " --> pdb=" O ASP j 91 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'j' and resid 108 through 113 removed outlier: 7.142A pdb=" N GLY j 123 " --> pdb=" O LEU j 109 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N VAL j 111 " --> pdb=" O VAL j 121 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N VAL j 121 " --> pdb=" O VAL j 111 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N PHE j 113 " --> pdb=" O GLN j 119 " (cutoff:3.500A) removed outlier: 7.432A pdb=" N GLN j 119 " --> pdb=" O PHE j 113 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ILE j 129 " --> pdb=" O VAL j 142 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N ASN j 133 " --> pdb=" O CYS j 138 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N CYS j 138 " --> pdb=" O ASN j 133 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain 'j' and resid 174 through 178 removed outlier: 3.751A pdb=" N CYS j 153 " --> pdb=" O CYS j 168 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'j' and resid 195 through 200 removed outlier: 7.262A pdb=" N GLY j 210 " --> pdb=" O ASN j 196 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N VAL j 198 " --> pdb=" O ALA j 208 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N ALA j 208 " --> pdb=" O VAL j 198 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N VAL j 200 " --> pdb=" O LEU j 206 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N LEU j 206 " --> pdb=" O VAL j 200 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N GLY j 211 " --> pdb=" O GLN j 215 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLN j 215 " --> pdb=" O GLY j 211 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR j 228 " --> pdb=" O LEU j 218 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N ASP j 220 " --> pdb=" O HIS j 226 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N HIS j 226 " --> pdb=" O ASP j 220 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'j' and resid 247 through 251 removed outlier: 3.544A pdb=" N LYS j 257 " --> pdb=" O ALA j 250 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N ASP j 260 " --> pdb=" O ILE j 266 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N ILE j 266 " --> pdb=" O ASP j 260 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'j' and resid 4 through 12 removed outlier: 3.724A pdb=" N GLN j 4 " --> pdb=" O THR j 313 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL j 309 " --> pdb=" O ARG j 8 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N THR j 10 " --> pdb=" O VAL j 307 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N VAL j 307 " --> pdb=" O THR j 10 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N LEU j 306 " --> pdb=" O TYR j 302 " (cutoff:3.500A) 1407 hydrogen bonds defined for protein. 3969 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1139 hydrogen bonds 1836 hydrogen bond angles 0 basepair planarities 478 basepair parallelities 957 stacking parallelities Total time for adding SS restraints: 64.26 Time building geometry restraints manager: 33.60 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.29: 8750 1.29 - 1.42: 28766 1.42 - 1.55: 44799 1.55 - 1.69: 3462 1.69 - 1.82: 316 Bond restraints: 86093 Sorted by residual: bond pdb=" N3B GNP 11301 " pdb=" PG GNP 11301 " ideal model delta sigma weight residual 1.801 1.635 0.166 2.00e-02 2.50e+03 6.93e+01 bond pdb=" CA LYS T 137 " pdb=" C LYS T 137 " ideal model delta sigma weight residual 1.524 1.468 0.056 7.00e-03 2.04e+04 6.49e+01 bond pdb=" N ILE E 136 " pdb=" CA ILE E 136 " ideal model delta sigma weight residual 1.460 1.403 0.057 7.60e-03 1.73e+04 5.64e+01 bond pdb=" C GLY E 132 " pdb=" O GLY E 132 " ideal model delta sigma weight residual 1.235 1.155 0.081 1.08e-02 8.57e+03 5.57e+01 bond pdb=" CA THR D 122 " pdb=" C THR D 122 " ideal model delta sigma weight residual 1.520 1.440 0.080 1.17e-02 7.31e+03 4.72e+01 ... (remaining 86088 not shown) Histogram of bond angle deviations from ideal: 94.30 - 104.49: 7844 104.49 - 114.69: 56389 114.69 - 124.89: 49388 124.89 - 135.08: 10894 135.08 - 145.28: 2 Bond angle restraints: 124517 Sorted by residual: angle pdb=" C GLY G 134 " pdb=" N PRO G 135 " pdb=" CA PRO G 135 " ideal model delta sigma weight residual 119.84 145.28 -25.44 1.25e+00 6.40e-01 4.14e+02 angle pdb=" N GLY j 103 " pdb=" CA GLY j 103 " pdb=" C GLY j 103 " ideal model delta sigma weight residual 112.73 131.07 -18.34 1.20e+00 6.94e-01 2.34e+02 angle pdb=" C LEU F 190 " pdb=" N PRO F 191 " pdb=" CA PRO F 191 " ideal model delta sigma weight residual 120.03 133.50 -13.47 9.90e-01 1.02e+00 1.85e+02 angle pdb=" C VAL a 62 " pdb=" N PRO a 63 " pdb=" CA PRO a 63 " ideal model delta sigma weight residual 119.84 136.22 -16.38 1.25e+00 6.40e-01 1.72e+02 angle pdb=" CA VAL a 62 " pdb=" C VAL a 62 " pdb=" N PRO a 63 " ideal model delta sigma weight residual 120.83 113.67 7.16 6.10e-01 2.69e+00 1.38e+02 ... (remaining 124512 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.81: 50036 35.81 - 71.62: 4136 71.62 - 107.42: 522 107.42 - 143.23: 25 143.23 - 179.04: 27 Dihedral angle restraints: 54746 sinusoidal: 38888 harmonic: 15858 Sorted by residual: dihedral pdb=" O4' U 2 823 " pdb=" C1' U 2 823 " pdb=" N1 U 2 823 " pdb=" C2 U 2 823 " ideal model delta sinusoidal sigma weight residual 200.00 21.59 178.41 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' U 2 427 " pdb=" C1' U 2 427 " pdb=" N1 U 2 427 " pdb=" C2 U 2 427 " ideal model delta sinusoidal sigma weight residual 200.00 24.15 175.85 1 1.50e+01 4.44e-03 8.52e+01 dihedral pdb=" O4' C 2 853 " pdb=" C1' C 2 853 " pdb=" N1 C 2 853 " pdb=" C2 C 2 853 " ideal model delta sinusoidal sigma weight residual -160.00 14.17 -174.17 1 1.50e+01 4.44e-03 8.51e+01 ... (remaining 54743 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.146: 12371 0.146 - 0.293: 2913 0.293 - 0.439: 34 0.439 - 0.585: 19 0.585 - 0.732: 4 Chirality restraints: 15341 Sorted by residual: chirality pdb=" CA LEU 4 47 " pdb=" N LEU 4 47 " pdb=" C LEU 4 47 " pdb=" CB LEU 4 47 " both_signs ideal model delta sigma weight residual False 2.51 1.78 0.73 2.00e-01 2.50e+01 1.34e+01 chirality pdb=" CA LEU 1 675 " pdb=" N LEU 1 675 " pdb=" C LEU 1 675 " pdb=" CB LEU 1 675 " both_signs ideal model delta sigma weight residual False 2.51 1.82 0.69 2.00e-01 2.50e+01 1.18e+01 chirality pdb=" CA LEU J 161 " pdb=" N LEU J 161 " pdb=" C LEU J 161 " pdb=" CB LEU J 161 " both_signs ideal model delta sigma weight residual False 2.51 1.92 0.59 2.00e-01 2.50e+01 8.67e+00 ... (remaining 15338 not shown) Planarity restraints: 9366 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS 1 921 " 0.040 2.00e-02 2.50e+03 8.57e-02 7.35e+01 pdb=" C LYS 1 921 " -0.148 2.00e-02 2.50e+03 pdb=" O LYS 1 921 " 0.057 2.00e-02 2.50e+03 pdb=" N HIS 1 922 " 0.051 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS E 128 " 0.025 2.00e-02 2.50e+03 5.10e-02 2.60e+01 pdb=" C LYS E 128 " -0.088 2.00e-02 2.50e+03 pdb=" O LYS E 128 " 0.033 2.00e-02 2.50e+03 pdb=" N ILE E 129 " 0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP D 95 " 0.023 2.00e-02 2.50e+03 4.80e-02 2.30e+01 pdb=" C ASP D 95 " -0.083 2.00e-02 2.50e+03 pdb=" O ASP D 95 " 0.031 2.00e-02 2.50e+03 pdb=" N PHE D 96 " 0.029 2.00e-02 2.50e+03 ... (remaining 9363 not shown) Histogram of nonbonded interaction distances: 0.51 - 1.39: 16 1.39 - 2.27: 58 2.27 - 3.15: 56565 3.15 - 4.02: 235551 4.02 - 4.90: 392696 Warning: very small nonbonded interaction distances. Nonbonded interactions: 684886 Sorted by model distance: nonbonded pdb=" CD1 ILE a 68 " pdb=" CA TYR a 109 " model vdw 0.514 3.890 nonbonded pdb=" CZ TYR G 48 " pdb=" NZ LYS G 116 " model vdw 0.629 3.340 nonbonded pdb=" O4' G 2 985 " pdb=" OD2 ASP P 138 " model vdw 0.668 3.040 nonbonded pdb=" CG1 ILE a 68 " pdb=" C TYR a 109 " model vdw 0.741 3.670 nonbonded pdb=" O GLU 1 618 " pdb=" ND2 ASN 1 622 " model vdw 0.843 2.520 ... (remaining 684881 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: 5.090 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: 0.060 Extract box with map and model: 23.310 Check model and map are aligned: 1.200 Set scattering table: 0.770 Process input model: 232.120 Find NCS groups from input model: 1.760 Set up NCS constraints: 0.190 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 266.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7520 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.012 0.166 86093 Z= 0.763 Angle : 1.497 30.704 124517 Z= 1.059 Chirality : 0.109 0.732 15341 Planarity : 0.004 0.107 9366 Dihedral : 21.709 179.039 44510 Min Nonbonded Distance : 0.514 Molprobity Statistics. All-atom Clashscore : 4.09 Ramachandran Plot: Outliers : 0.63 % Allowed : 6.55 % Favored : 92.82 % Rotamer: Outliers : 1.16 % Allowed : 5.09 % Favored : 93.75 % Cbeta Deviations : 0.29 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.10), residues: 5434 helix: -1.62 (0.10), residues: 1622 sheet: -1.10 (0.16), residues: 878 loop : -2.06 (0.10), residues: 2934 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP I 112 HIS 0.017 0.002 HIS 1 826 PHE 0.023 0.002 PHE X 105 TYR 0.019 0.002 TYR S 53 ARG 0.006 0.001 ARG U 62 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1912 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 1857 time to evaluate : 4.707 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 605 TYR cc_start: 0.8441 (t80) cc_final: 0.8080 (t80) REVERT: 1 615 ARG cc_start: 0.8012 (mpt-90) cc_final: 0.7577 (mtt90) REVERT: 1 624 THR cc_start: 0.6788 (m) cc_final: 0.6342 (t) REVERT: 1 628 LYS cc_start: 0.7594 (pttm) cc_final: 0.7372 (pttm) REVERT: 1 642 THR cc_start: 0.7508 (p) cc_final: 0.7229 (p) REVERT: 1 664 ILE cc_start: 0.8554 (tt) cc_final: 0.7800 (tp) REVERT: 1 667 GLN cc_start: 0.7523 (pt0) cc_final: 0.6611 (pp30) REVERT: 1 673 VAL cc_start: 0.7974 (t) cc_final: 0.7649 (p) REVERT: 1 681 GLN cc_start: 0.7944 (mt0) cc_final: 0.7446 (mt0) REVERT: 1 684 MET cc_start: 0.7434 (tmm) cc_final: 0.7098 (tmm) REVERT: 1 698 MET cc_start: 0.6981 (ttm) cc_final: 0.6378 (ttm) REVERT: 1 728 ASP cc_start: 0.5068 (t0) cc_final: 0.4861 (t0) REVERT: 1 730 MET cc_start: 0.7802 (ttt) cc_final: 0.7523 (ttt) REVERT: 1 731 HIS cc_start: 0.8111 (m-70) cc_final: 0.7394 (m-70) REVERT: 1 734 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6260 (mp0) REVERT: 1 739 GLU cc_start: 0.7607 (pp20) cc_final: 0.7400 (pt0) REVERT: 1 742 ASN cc_start: 0.8235 (m110) cc_final: 0.7777 (m110) REVERT: 1 789 GLU cc_start: 0.8481 (tm-30) cc_final: 0.8114 (tm-30) REVERT: 1 804 ASN cc_start: 0.6988 (t0) cc_final: 0.6748 (t0) REVERT: 1 808 PHE cc_start: 0.6599 (p90) cc_final: 0.5949 (p90) REVERT: 1 815 ARG cc_start: 0.8088 (mpp-170) cc_final: 0.7809 (mmm-85) REVERT: 1 831 MET cc_start: 0.7852 (tpp) cc_final: 0.6958 (tpp) REVERT: 1 834 LEU cc_start: 0.8433 (mt) cc_final: 0.8188 (mt) REVERT: 1 837 LEU cc_start: 0.8354 (tt) cc_final: 0.8150 (mm) REVERT: 1 841 LEU cc_start: 0.8618 (tp) cc_final: 0.8203 (tp) REVERT: 1 845 MET cc_start: 0.7714 (mmt) cc_final: 0.7289 (mmt) REVERT: 1 860 VAL cc_start: 0.7170 (t) cc_final: 0.6716 (p) REVERT: 1 862 GLU cc_start: 0.6941 (tp30) cc_final: 0.6405 (tm-30) REVERT: 1 864 LYS cc_start: 0.6167 (tptt) cc_final: 0.5089 (tttt) REVERT: 1 873 ILE cc_start: 0.6500 (mt) cc_final: 0.6286 (mm) REVERT: 1 874 ASP cc_start: 0.6943 (m-30) cc_final: 0.5084 (m-30) REVERT: 1 889 ILE cc_start: 0.7779 (mp) cc_final: 0.7523 (tp) REVERT: 1 894 GLU cc_start: 0.8185 (tt0) cc_final: 0.7798 (tp30) REVERT: 1 910 MET cc_start: 0.6618 (OUTLIER) cc_final: 0.6415 (mmp) REVERT: 1 923 LYS cc_start: 0.7104 (mmtt) cc_final: 0.6758 (mmtt) REVERT: 1 936 LYS cc_start: 0.8303 (mttm) cc_final: 0.7786 (mttm) REVERT: 1 975 LYS cc_start: 0.7137 (ptpp) cc_final: 0.6693 (ptpp) REVERT: 1 979 LYS cc_start: 0.7749 (mptt) cc_final: 0.6959 (mttt) REVERT: 1 998 LEU cc_start: 0.8485 (mt) cc_final: 0.8133 (mt) REVERT: 1 999 LYS cc_start: 0.8762 (tmmt) cc_final: 0.8258 (ttpp) REVERT: 1 1016 LYS cc_start: 0.7817 (pttp) cc_final: 0.7432 (ptmm) REVERT: 1 1044 ASP cc_start: 0.6977 (m-30) cc_final: 0.6764 (m-30) REVERT: 1 1047 GLU cc_start: 0.7556 (pp20) cc_final: 0.7174 (pp20) REVERT: 1 1055 ARG cc_start: 0.7937 (mtp-110) cc_final: 0.6974 (mtp-110) REVERT: 1 1067 ASP cc_start: 0.7861 (m-30) cc_final: 0.7592 (m-30) REVERT: 1 1077 LYS cc_start: 0.7964 (tptt) cc_final: 0.7660 (tptp) REVERT: 1 1080 LYS cc_start: 0.7712 (tmtt) cc_final: 0.7353 (ttmt) REVERT: 1 1118 GLN cc_start: 0.6307 (pp30) cc_final: 0.5972 (tm-30) REVERT: 1 1121 GLN cc_start: 0.7178 (mp10) cc_final: 0.6731 (mp10) REVERT: 1 1125 MET cc_start: 0.7298 (mmm) cc_final: 0.6744 (tpp) REVERT: 1 1164 ILE cc_start: 0.7859 (pt) cc_final: 0.7184 (mm) REVERT: 1 1171 MET cc_start: 0.7594 (tpp) cc_final: 0.7042 (tpt) REVERT: 1 1182 LEU cc_start: 0.7321 (mt) cc_final: 0.7031 (mt) REVERT: 1 1188 ARG cc_start: 0.7943 (tpm170) cc_final: 0.7561 (tpp-160) REVERT: 1 1201 GLU cc_start: 0.7403 (tt0) cc_final: 0.6644 (mp0) REVERT: 1 1206 ASP cc_start: 0.7474 (t0) cc_final: 0.6893 (t70) REVERT: 1 1215 LYS cc_start: 0.8482 (pptt) cc_final: 0.8131 (pptt) REVERT: 4 44 ASN cc_start: 0.7977 (p0) cc_final: 0.7470 (p0) REVERT: 4 46 ARG cc_start: 0.6103 (OUTLIER) cc_final: 0.5062 (tpm170) REVERT: 4 50 MET cc_start: 0.7001 (tpt) cc_final: 0.6795 (tpt) REVERT: 4 60 HIS cc_start: 0.6444 (t70) cc_final: 0.6208 (t70) REVERT: 4 62 ARG cc_start: 0.7320 (ttp-170) cc_final: 0.7079 (ptm-80) REVERT: B 8 LEU cc_start: 0.7990 (mt) cc_final: 0.7785 (mt) REVERT: B 29 ASN cc_start: 0.7870 (m110) cc_final: 0.7390 (m110) REVERT: B 33 GLN cc_start: 0.6989 (mp10) cc_final: 0.6410 (mp10) REVERT: B 63 ARG cc_start: 0.8642 (mtt90) cc_final: 0.8134 (tpp80) REVERT: B 69 GLU cc_start: 0.7580 (mp0) cc_final: 0.7317 (mp0) REVERT: B 70 ASN cc_start: 0.7877 (t0) cc_final: 0.7210 (t0) REVERT: B 74 VAL cc_start: 0.7796 (t) cc_final: 0.7374 (p) REVERT: B 80 ARG cc_start: 0.7467 (mtp180) cc_final: 0.7249 (mtp180) REVERT: B 85 ARG cc_start: 0.8236 (ttt-90) cc_final: 0.7848 (ttt-90) REVERT: B 110 ASN cc_start: 0.8090 (t0) cc_final: 0.7640 (t0) REVERT: B 113 GLN cc_start: 0.7808 (mt0) cc_final: 0.7475 (mt0) REVERT: B 118 GLU cc_start: 0.8485 (mt-10) cc_final: 0.7613 (mt-10) REVERT: B 126 ASP cc_start: 0.7922 (t0) cc_final: 0.7551 (t0) REVERT: B 132 GLN cc_start: 0.7955 (tp-100) cc_final: 0.7709 (tp-100) REVERT: B 134 LEU cc_start: 0.7966 (mt) cc_final: 0.7735 (mm) REVERT: B 149 ASN cc_start: 0.8409 (t0) cc_final: 0.8013 (t0) REVERT: B 170 SER cc_start: 0.8508 (t) cc_final: 0.8238 (p) REVERT: B 177 MET cc_start: 0.8033 (tpp) cc_final: 0.7417 (mmm) REVERT: B 183 LEU cc_start: 0.8132 (mt) cc_final: 0.7906 (tp) REVERT: B 185 MET cc_start: 0.7731 (mmt) cc_final: 0.7454 (mmt) REVERT: B 191 ARG cc_start: 0.7440 (mtt-85) cc_final: 0.7037 (mtt-85) REVERT: B 198 MET cc_start: 0.7835 (ptm) cc_final: 0.7509 (ptm) REVERT: C 34 LYS cc_start: 0.7834 (mmmt) cc_final: 0.7545 (mmtm) REVERT: C 51 ARG cc_start: 0.7449 (mmm-85) cc_final: 0.7165 (tpp80) REVERT: C 65 ARG cc_start: 0.7553 (ttm170) cc_final: 0.7128 (tpp80) REVERT: C 90 ASP cc_start: 0.7160 (t70) cc_final: 0.6652 (t0) REVERT: C 94 LYS cc_start: 0.8025 (tttm) cc_final: 0.7423 (tppt) REVERT: C 103 MET cc_start: 0.7889 (tmm) cc_final: 0.6971 (tmm) REVERT: C 113 MET cc_start: 0.8208 (mtp) cc_final: 0.7860 (mtp) REVERT: C 118 GLN cc_start: 0.8737 (pt0) cc_final: 0.8361 (pt0) REVERT: C 124 HIS cc_start: 0.8194 (p90) cc_final: 0.7941 (p90) REVERT: C 126 ASP cc_start: 0.6966 (m-30) cc_final: 0.6647 (m-30) REVERT: C 136 ARG cc_start: 0.7682 (ttm170) cc_final: 0.7405 (tpp80) REVERT: C 138 PHE cc_start: 0.8360 (m-80) cc_final: 0.7560 (m-80) REVERT: C 139 CYS cc_start: 0.8409 (t) cc_final: 0.8137 (t) REVERT: C 145 LYS cc_start: 0.7542 (tppp) cc_final: 0.7069 (tppt) REVERT: C 150 ILE cc_start: 0.7974 (mp) cc_final: 0.7663 (mp) REVERT: C 157 GLN cc_start: 0.8083 (mt0) cc_final: 0.7862 (mt0) REVERT: C 162 ARG cc_start: 0.8400 (mtp-110) cc_final: 0.8009 (mtp-110) REVERT: C 165 ARG cc_start: 0.7999 (ttm-80) cc_final: 0.7579 (ttm-80) REVERT: C 166 LYS cc_start: 0.7725 (ttpt) cc_final: 0.7441 (ttmm) REVERT: C 167 LYS cc_start: 0.7745 (tptp) cc_final: 0.7412 (tppt) REVERT: C 172 MET cc_start: 0.8062 (mtm) cc_final: 0.7846 (mtm) REVERT: C 174 ARG cc_start: 0.8387 (tmm-80) cc_final: 0.7975 (tmm-80) REVERT: C 175 GLU cc_start: 0.8045 (tt0) cc_final: 0.7467 (tt0) REVERT: C 186 ASN cc_start: 0.8571 (m110) cc_final: 0.7826 (m-40) REVERT: C 187 LYS cc_start: 0.8109 (mmtp) cc_final: 0.7599 (mmtp) REVERT: C 191 ASP cc_start: 0.7973 (t70) cc_final: 0.6847 (t0) REVERT: C 193 ILE cc_start: 0.7714 (mm) cc_final: 0.7434 (mm) REVERT: C 195 LYS cc_start: 0.7819 (ttmt) cc_final: 0.7534 (mmtp) REVERT: C 196 ASP cc_start: 0.7686 (m-30) cc_final: 0.7163 (m-30) REVERT: C 199 LYS cc_start: 0.8502 (tptt) cc_final: 0.8234 (ptpp) REVERT: C 209 ASP cc_start: 0.7643 (m-30) cc_final: 0.7289 (m-30) REVERT: C 214 LYS cc_start: 0.8005 (mmmm) cc_final: 0.7546 (tppt) REVERT: C 218 LEU cc_start: 0.8076 (mt) cc_final: 0.7708 (mt) REVERT: C 219 LYS cc_start: 0.8012 (mttm) cc_final: 0.7376 (mmmm) REVERT: C 229 MET cc_start: 0.8034 (tpp) cc_final: 0.7786 (tpp) REVERT: C 231 LEU cc_start: 0.7856 (mm) cc_final: 0.7504 (mm) REVERT: D 65 LYS cc_start: 0.7833 (mmtt) cc_final: 0.7124 (mmtt) REVERT: D 71 LYS cc_start: 0.8221 (ttpp) cc_final: 0.7901 (ttpp) REVERT: D 73 MET cc_start: 0.8481 (mtt) cc_final: 0.8154 (mtt) REVERT: D 84 PHE cc_start: 0.7600 (m-80) cc_final: 0.7398 (m-10) REVERT: D 89 LYS cc_start: 0.8366 (mttm) cc_final: 0.8096 (mttm) REVERT: D 114 LYS cc_start: 0.7974 (ttpp) cc_final: 0.7468 (ttpp) REVERT: D 116 THR cc_start: 0.7647 (OUTLIER) cc_final: 0.7193 (p) REVERT: D 121 ARG cc_start: 0.6827 (ttm-80) cc_final: 0.6208 (ttm-80) REVERT: D 123 ARG cc_start: 0.8144 (mtm-85) cc_final: 0.7765 (mtm110) REVERT: D 142 LYS cc_start: 0.8310 (tptp) cc_final: 0.7890 (mmtt) REVERT: D 144 SER cc_start: 0.8418 (t) cc_final: 0.8152 (t) REVERT: D 166 ARG cc_start: 0.8695 (ttt90) cc_final: 0.8452 (ttt-90) REVERT: D 190 SER cc_start: 0.8045 (p) cc_final: 0.7725 (p) REVERT: D 194 ARG cc_start: 0.7848 (ttt180) cc_final: 0.7547 (ttt180) REVERT: D 212 LYS cc_start: 0.7892 (mmtp) cc_final: 0.7491 (mmtp) REVERT: D 213 LEU cc_start: 0.8514 (mt) cc_final: 0.8229 (mt) REVERT: D 215 MET cc_start: 0.8109 (mtt) cc_final: 0.7833 (mtm) REVERT: D 227 ARG cc_start: 0.7347 (ttt90) cc_final: 0.7039 (ttt90) REVERT: D 233 LEU cc_start: 0.7788 (mt) cc_final: 0.7470 (tt) REVERT: D 242 ASP cc_start: 0.7872 (t0) cc_final: 0.7661 (t0) REVERT: D 246 LYS cc_start: 0.8293 (tptm) cc_final: 0.8015 (tptm) REVERT: D 250 TYR cc_start: 0.7785 (t80) cc_final: 0.7351 (t80) REVERT: D 255 LEU cc_start: 0.8111 (mp) cc_final: 0.7555 (mp) REVERT: D 256 TRP cc_start: 0.8380 (m-10) cc_final: 0.7717 (m-10) REVERT: E 8 HIS cc_start: 0.8056 (m90) cc_final: 0.7192 (m90) REVERT: E 26 VAL cc_start: 0.8137 (t) cc_final: 0.7708 (m) REVERT: E 62 LYS cc_start: 0.7859 (pptt) cc_final: 0.7053 (pptt) REVERT: E 64 ILE cc_start: 0.7927 (mt) cc_final: 0.7571 (mm) REVERT: E 66 MET cc_start: 0.7934 (mmm) cc_final: 0.7544 (mmm) REVERT: E 67 GLN cc_start: 0.8161 (mt0) cc_final: 0.7884 (mt0) REVERT: E 90 ILE cc_start: 0.8222 (mt) cc_final: 0.7877 (mm) REVERT: E 100 ARG cc_start: 0.8471 (ttm110) cc_final: 0.8127 (ttm-80) REVERT: E 104 ASP cc_start: 0.7176 (p0) cc_final: 0.6529 (p0) REVERT: E 114 ILE cc_start: 0.8460 (pt) cc_final: 0.7949 (mm) REVERT: E 122 LYS cc_start: 0.7494 (ptmt) cc_final: 0.7065 (ptmt) REVERT: E 128 LYS cc_start: 0.7992 (ptpp) cc_final: 0.7759 (ptpp) REVERT: E 129 ILE cc_start: 0.8694 (OUTLIER) cc_final: 0.8316 (mp) REVERT: E 146 THR cc_start: 0.8097 (m) cc_final: 0.7448 (p) REVERT: E 156 VAL cc_start: 0.8217 (t) cc_final: 0.7894 (p) REVERT: E 163 ASP cc_start: 0.7267 (t70) cc_final: 0.6896 (t0) REVERT: E 168 LYS cc_start: 0.7806 (mmtt) cc_final: 0.7412 (mmtt) REVERT: E 174 LYS cc_start: 0.8219 (mmmm) cc_final: 0.7864 (mmmm) REVERT: E 180 LEU cc_start: 0.7300 (tp) cc_final: 0.6926 (tp) REVERT: E 195 ILE cc_start: 0.8288 (mm) cc_final: 0.8019 (mt) REVERT: E 198 ARG cc_start: 0.7622 (ptm160) cc_final: 0.7080 (ptm160) REVERT: E 205 PHE cc_start: 0.7651 (m-80) cc_final: 0.7252 (m-80) REVERT: E 206 ASP cc_start: 0.7401 (t0) cc_final: 0.6993 (t0) REVERT: E 212 ASP cc_start: 0.7823 (t0) cc_final: 0.7424 (t0) REVERT: E 214 ASN cc_start: 0.8379 (t0) cc_final: 0.8046 (t0) REVERT: E 226 PHE cc_start: 0.7858 (t80) cc_final: 0.7189 (t80) REVERT: E 232 ASN cc_start: 0.7723 (p0) cc_final: 0.7514 (p0) REVERT: E 233 LYS cc_start: 0.7915 (tppp) cc_final: 0.7490 (tppp) REVERT: E 236 ILE cc_start: 0.8583 (pt) cc_final: 0.7851 (mm) REVERT: E 242 LYS cc_start: 0.8416 (mmpt) cc_final: 0.7937 (mmpt) REVERT: E 248 ILE cc_start: 0.8095 (tp) cc_final: 0.7876 (mm) REVERT: E 252 ARG cc_start: 0.8047 (ttp-170) cc_final: 0.7561 (ttp-170) REVERT: E 253 ASP cc_start: 0.7652 (m-30) cc_final: 0.7426 (m-30) REVERT: E 254 LYS cc_start: 0.8171 (tttm) cc_final: 0.7824 (tttm) REVERT: F 20 GLU cc_start: 0.8137 (tt0) cc_final: 0.7870 (tt0) REVERT: F 32 ASP cc_start: 0.7690 (m-30) cc_final: 0.7467 (m-30) REVERT: F 48 ILE cc_start: 0.7525 (mt) cc_final: 0.7236 (mp) REVERT: F 62 LYS cc_start: 0.8593 (ttmm) cc_final: 0.8344 (ttmm) REVERT: F 64 ARG cc_start: 0.8334 (ttt180) cc_final: 0.8097 (ttt180) REVERT: F 65 ARG cc_start: 0.8119 (ttp-170) cc_final: 0.7840 (ttp-170) REVERT: F 70 THR cc_start: 0.8397 (m) cc_final: 0.8014 (p) REVERT: F 81 GLU cc_start: 0.7928 (tp30) cc_final: 0.7641 (mp0) REVERT: F 89 GLU cc_start: 0.6741 (mp0) cc_final: 0.6047 (mp0) REVERT: F 90 LYS cc_start: 0.7807 (tptt) cc_final: 0.7537 (tppt) REVERT: F 106 ARG cc_start: 0.8545 (ttt-90) cc_final: 0.8241 (ptm-80) REVERT: F 108 LYS cc_start: 0.8001 (ptmm) cc_final: 0.7595 (ttpp) REVERT: F 143 ARG cc_start: 0.7920 (tpt-90) cc_final: 0.7543 (tpt-90) REVERT: F 146 ARG cc_start: 0.8057 (mmm-85) cc_final: 0.7709 (mmm-85) REVERT: F 157 MET cc_start: 0.8043 (mmm) cc_final: 0.7682 (tpp) REVERT: F 166 TYR cc_start: 0.8358 (p90) cc_final: 0.7899 (p90) REVERT: F 169 ASP cc_start: 0.7938 (p0) cc_final: 0.7669 (p0) REVERT: F 186 VAL cc_start: 0.8082 (t) cc_final: 0.7560 (p) REVERT: F 212 GLU cc_start: 0.8478 (tp30) cc_final: 0.7907 (tp30) REVERT: G 1 MET cc_start: 0.7341 (tpp) cc_final: 0.6801 (tpp) REVERT: G 7 PHE cc_start: 0.7515 (t80) cc_final: 0.7306 (t80) REVERT: G 14 LYS cc_start: 0.7415 (ttmt) cc_final: 0.6932 (mtpp) REVERT: G 15 LEU cc_start: 0.8386 (tp) cc_final: 0.8186 (tp) REVERT: G 20 ASP cc_start: 0.7450 (m-30) cc_final: 0.7243 (m-30) REVERT: G 25 ARG cc_start: 0.7782 (mmm-85) cc_final: 0.7347 (mmm-85) REVERT: G 30 LYS cc_start: 0.7605 (mmmt) cc_final: 0.7235 (mmmm) REVERT: G 32 MET cc_start: 0.7581 (mmm) cc_final: 0.6793 (mmm) REVERT: G 43 GLU cc_start: 0.7846 (tm-30) cc_final: 0.7326 (tm-30) REVERT: G 64 LYS cc_start: 0.8717 (mtpp) cc_final: 0.8479 (mtpp) REVERT: G 69 THR cc_start: 0.7533 (t) cc_final: 0.7188 (p) REVERT: G 72 ARG cc_start: 0.7857 (ptp90) cc_final: 0.7513 (ptp90) REVERT: G 93 LYS cc_start: 0.7405 (mmmm) cc_final: 0.6456 (mmmm) REVERT: G 106 LEU cc_start: 0.7263 (mt) cc_final: 0.5820 (mp) REVERT: G 109 LEU cc_start: 0.7881 (tp) cc_final: 0.7594 (tp) REVERT: G 133 LEU cc_start: 0.7238 (OUTLIER) cc_final: 0.7002 (mp) REVERT: G 142 ARG cc_start: 0.7631 (mtt90) cc_final: 0.7234 (mtt90) REVERT: G 147 LEU cc_start: 0.8180 (mt) cc_final: 0.7930 (mp) REVERT: G 150 GLU cc_start: 0.7578 (tm-30) cc_final: 0.6798 (tm-30) REVERT: G 156 TYR cc_start: 0.7397 (m-80) cc_final: 0.6835 (m-80) REVERT: G 159 ARG cc_start: 0.8107 (mmm160) cc_final: 0.7520 (mmm160) REVERT: G 168 LYS cc_start: 0.8067 (ptpt) cc_final: 0.7859 (ptpp) REVERT: G 178 ARG cc_start: 0.7785 (ttm-80) cc_final: 0.7445 (ttm-80) REVERT: G 180 VAL cc_start: 0.8694 (t) cc_final: 0.8487 (p) REVERT: G 188 LYS cc_start: 0.7893 (tttm) cc_final: 0.7553 (mtpp) REVERT: G 192 ILE cc_start: 0.8191 (tp) cc_final: 0.7871 (tp) REVERT: G 195 LYS cc_start: 0.7912 (mttt) cc_final: 0.7561 (mmtp) REVERT: G 200 LYS cc_start: 0.7531 (pttm) cc_final: 0.7192 (pttm) REVERT: G 211 LYS cc_start: 0.8469 (mtmt) cc_final: 0.7930 (mtmm) REVERT: G 215 LYS cc_start: 0.8481 (ptpp) cc_final: 0.8258 (ptpp) REVERT: G 223 LYS cc_start: 0.8281 (mptt) cc_final: 0.7950 (mptt) REVERT: H 49 LYS cc_start: 0.6792 (mmmt) cc_final: 0.6470 (mmtt) REVERT: H 50 GLU cc_start: 0.6929 (pp20) cc_final: 0.6233 (pp20) REVERT: H 58 LYS cc_start: 0.7688 (mmtp) cc_final: 0.7128 (mmtm) REVERT: H 103 LYS cc_start: 0.7255 (tmmt) cc_final: 0.6891 (tmmt) REVERT: H 126 HIS cc_start: 0.7866 (m-70) cc_final: 0.7401 (m-70) REVERT: H 130 LEU cc_start: 0.7068 (tp) cc_final: 0.6790 (tp) REVERT: H 138 GLU cc_start: 0.6845 (mp0) cc_final: 0.6401 (mp0) REVERT: H 147 LYS cc_start: 0.7503 (mttm) cc_final: 0.6943 (mttm) REVERT: H 167 GLU cc_start: 0.7739 (tm-30) cc_final: 0.7171 (tm-30) REVERT: H 171 GLU cc_start: 0.8181 (tp30) cc_final: 0.7632 (tp30) REVERT: H 183 LYS cc_start: 0.7149 (mtmm) cc_final: 0.6686 (mtmm) REVERT: H 188 GLU cc_start: 0.6510 (mp0) cc_final: 0.5691 (mp0) REVERT: H 191 GLU cc_start: 0.6713 (pm20) cc_final: 0.6436 (pm20) REVERT: I 17 LYS cc_start: 0.7349 (mttm) cc_final: 0.6979 (mttm) REVERT: I 25 ARG cc_start: 0.7898 (mmt-90) cc_final: 0.7697 (mmm160) REVERT: I 28 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7833 (mm-30) REVERT: I 37 LYS cc_start: 0.8228 (mmtm) cc_final: 0.7990 (mmtm) REVERT: I 49 ARG cc_start: 0.8683 (ttt90) cc_final: 0.8274 (ttt180) REVERT: I 53 LYS cc_start: 0.7921 (ptpp) cc_final: 0.7719 (ptpp) REVERT: I 54 LYS cc_start: 0.7485 (ttpt) cc_final: 0.7243 (ttpt) REVERT: I 59 ARG cc_start: 0.7546 (mtm110) cc_final: 0.7249 (mtm110) REVERT: I 75 LYS cc_start: 0.8047 (ttmt) cc_final: 0.7726 (ttmt) REVERT: I 77 ARG cc_start: 0.8197 (ttp80) cc_final: 0.7918 (ttp80) REVERT: I 79 ILE cc_start: 0.8005 (mm) cc_final: 0.7695 (mm) REVERT: I 84 ASN cc_start: 0.7930 (t0) cc_final: 0.7595 (t0) REVERT: I 87 ASN cc_start: 0.7599 (t0) cc_final: 0.7374 (t0) REVERT: I 96 LEU cc_start: 0.7995 (mt) cc_final: 0.7651 (mp) REVERT: I 110 ARG cc_start: 0.7836 (tmm-80) cc_final: 0.7241 (ptm160) REVERT: I 143 LYS cc_start: 0.8068 (mmmm) cc_final: 0.7709 (mmmm) REVERT: I 153 LYS cc_start: 0.8266 (mmtm) cc_final: 0.7979 (mmtm) REVERT: I 163 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7188 (mm-30) REVERT: I 193 LYS cc_start: 0.7727 (mmtm) cc_final: 0.7358 (mmtm) REVERT: I 195 LEU cc_start: 0.7920 (tt) cc_final: 0.7690 (tp) REVERT: I 199 LEU cc_start: 0.7711 (mt) cc_final: 0.7428 (mt) REVERT: I 201 LYS cc_start: 0.8462 (tppp) cc_final: 0.7934 (tppp) REVERT: J 7 TRP cc_start: 0.8524 (m-90) cc_final: 0.8230 (m-90) REVERT: J 18 ARG cc_start: 0.7987 (mtt-85) cc_final: 0.7687 (mtt-85) REVERT: J 30 LYS cc_start: 0.7724 (mmtm) cc_final: 0.7429 (mmtt) REVERT: J 35 TYR cc_start: 0.7959 (m-80) cc_final: 0.7550 (m-10) REVERT: J 37 LEU cc_start: 0.7462 (mt) cc_final: 0.7147 (mt) REVERT: J 40 LYS cc_start: 0.7872 (mttp) cc_final: 0.7528 (mtpt) REVERT: J 48 PHE cc_start: 0.8329 (t80) cc_final: 0.8028 (t80) REVERT: J 55 LYS cc_start: 0.7848 (ttpp) cc_final: 0.7378 (ttpp) REVERT: J 58 ARG cc_start: 0.7552 (ttm110) cc_final: 0.7115 (ttm110) REVERT: J 63 LEU cc_start: 0.7611 (mt) cc_final: 0.7291 (mp) REVERT: J 71 LEU cc_start: 0.7794 (mm) cc_final: 0.7502 (mt) REVERT: J 84 ILE cc_start: 0.8592 (tp) cc_final: 0.8260 (tp) REVERT: J 96 TYR cc_start: 0.7987 (m-10) cc_final: 0.7659 (m-10) REVERT: J 101 LYS cc_start: 0.7703 (ptmm) cc_final: 0.6895 (ptmm) REVERT: J 105 PHE cc_start: 0.8337 (m-80) cc_final: 0.7719 (m-80) REVERT: J 106 LEU cc_start: 0.8414 (mt) cc_final: 0.7858 (mm) REVERT: J 125 HIS cc_start: 0.6952 (t70) cc_final: 0.6715 (t-170) REVERT: J 132 GLN cc_start: 0.7909 (mm-40) cc_final: 0.7476 (mm-40) REVERT: J 133 ARG cc_start: 0.7922 (mtp-110) cc_final: 0.7430 (mtp85) REVERT: J 155 LYS cc_start: 0.7720 (pptt) cc_final: 0.7513 (pptt) REVERT: J 174 LYS cc_start: 0.7673 (tttm) cc_final: 0.7409 (tttm) REVERT: K 38 TYR cc_start: 0.8350 (m-80) cc_final: 0.7971 (m-80) REVERT: K 47 LYS cc_start: 0.8331 (mmtp) cc_final: 0.8094 (mmtp) REVERT: K 76 MET cc_start: 0.8424 (tpt) cc_final: 0.7971 (tpt) REVERT: K 77 MET cc_start: 0.8095 (ptt) cc_final: 0.7815 (ptt) REVERT: K 85 LYS cc_start: 0.7961 (mttt) cc_final: 0.7631 (mttp) REVERT: K 88 MET cc_start: 0.8082 (ptm) cc_final: 0.7827 (ttp) REVERT: K 91 ARG cc_start: 0.8246 (ptt90) cc_final: 0.7959 (ptm-80) REVERT: K 98 GLU cc_start: 0.7847 (tp30) cc_final: 0.7390 (tp30) REVERT: K 149 GLN cc_start: 0.8287 (mt0) cc_final: 0.8035 (mt0) REVERT: K 153 LEU cc_start: 0.8197 (mt) cc_final: 0.7878 (mt) REVERT: K 166 ILE cc_start: 0.8883 (OUTLIER) cc_final: 0.8445 (mp) REVERT: K 179 ASN cc_start: 0.7891 (m-40) cc_final: 0.7638 (m-40) REVERT: K 184 SER cc_start: 0.8832 (t) cc_final: 0.8451 (t) REVERT: K 186 ASN cc_start: 0.8521 (m-40) cc_final: 0.8176 (m-40) REVERT: K 193 LYS cc_start: 0.7856 (ttpp) cc_final: 0.7431 (tttm) REVERT: L 12 LYS cc_start: 0.8067 (ptmm) cc_final: 0.7803 (ptmm) REVERT: L 38 LYS cc_start: 0.8380 (pttm) cc_final: 0.8170 (pttm) REVERT: L 48 LYS cc_start: 0.8037 (ttmt) cc_final: 0.7591 (ttmt) REVERT: L 56 ILE cc_start: 0.8505 (mt) cc_final: 0.8274 (mt) REVERT: L 71 ARG cc_start: 0.7742 (mtt-85) cc_final: 0.7447 (mtt-85) REVERT: L 81 LYS cc_start: 0.8060 (mtpp) cc_final: 0.7393 (mtpp) REVERT: L 85 THR cc_start: 0.7771 (t) cc_final: 0.7497 (t) REVERT: L 126 VAL cc_start: 0.7979 (p) cc_final: 0.7739 (m) REVERT: L 142 VAL cc_start: 0.7573 (t) cc_final: 0.7114 (p) REVERT: M 1 MET cc_start: 0.6673 (ptm) cc_final: 0.6473 (ptm) REVERT: M 5 LYS cc_start: 0.8150 (tptm) cc_final: 0.7574 (tptm) REVERT: M 9 ILE cc_start: 0.8226 (pt) cc_final: 0.7533 (pt) REVERT: M 12 TYR cc_start: 0.8361 (m-10) cc_final: 0.8154 (m-10) REVERT: M 13 GLU cc_start: 0.8113 (pt0) cc_final: 0.7698 (pt0) REVERT: M 15 LEU cc_start: 0.8606 (tp) cc_final: 0.8402 (tp) REVERT: M 17 LYS cc_start: 0.8849 (ttpp) cc_final: 0.8590 (ttpp) REVERT: M 21 MET cc_start: 0.8518 (tpp) cc_final: 0.7526 (tpp) REVERT: M 26 ASP cc_start: 0.8034 (p0) cc_final: 0.7779 (p0) REVERT: M 29 MET cc_start: 0.7875 (ttt) cc_final: 0.7501 (ttp) REVERT: M 52 LEU cc_start: 0.8214 (mt) cc_final: 0.7941 (mt) REVERT: M 53 LYS cc_start: 0.8335 (tttt) cc_final: 0.8032 (tttt) REVERT: M 60 GLU cc_start: 0.7264 (pt0) cc_final: 0.6950 (pt0) REVERT: M 80 ARG cc_start: 0.8169 (mtm110) cc_final: 0.7851 (mtm110) REVERT: N 4 MET cc_start: 0.7326 (tpp) cc_final: 0.6727 (tpt) REVERT: N 9 LYS cc_start: 0.7751 (mmtm) cc_final: 0.7382 (mmtm) REVERT: N 20 ARG cc_start: 0.8089 (mtt180) cc_final: 0.7822 (mtt180) REVERT: N 28 LEU cc_start: 0.7973 (mt) cc_final: 0.7714 (mm) REVERT: N 35 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7290 (mm-30) REVERT: N 36 GLN cc_start: 0.8275 (mm-40) cc_final: 0.7818 (mm-40) REVERT: N 39 LYS cc_start: 0.8223 (mtpt) cc_final: 0.7926 (ttmm) REVERT: N 43 LYS cc_start: 0.8120 (mtmt) cc_final: 0.7813 (mtmt) REVERT: N 55 ARG cc_start: 0.8016 (ttp-110) cc_final: 0.7774 (ttp80) REVERT: N 70 LYS cc_start: 0.7459 (mtmm) cc_final: 0.7134 (mtmm) REVERT: N 99 ARG cc_start: 0.7832 (ttm170) cc_final: 0.7609 (tpp-160) REVERT: N 100 LYS cc_start: 0.8072 (tttm) cc_final: 0.7641 (tttm) REVERT: N 107 LYS cc_start: 0.7444 (mmmt) cc_final: 0.7084 (mmmm) REVERT: N 109 LYS cc_start: 0.7701 (mmtp) cc_final: 0.7431 (mmtp) REVERT: N 114 ARG cc_start: 0.8025 (mmt180) cc_final: 0.7743 (tpp-160) REVERT: N 122 ILE cc_start: 0.8518 (OUTLIER) cc_final: 0.8198 (mp) REVERT: N 125 LEU cc_start: 0.8222 (tp) cc_final: 0.8011 (mt) REVERT: N 132 LYS cc_start: 0.8312 (mmmt) cc_final: 0.8006 (mmmt) REVERT: N 133 ARG cc_start: 0.7919 (mtm110) cc_final: 0.7469 (mtm110) REVERT: N 140 LYS cc_start: 0.7888 (mttm) cc_final: 0.7561 (mttm) REVERT: O 12 MET cc_start: 0.4580 (ppp) cc_final: 0.4330 (ppp) REVERT: P 26 ASN cc_start: 0.7964 (m-40) cc_final: 0.7580 (m-40) REVERT: P 45 THR cc_start: 0.7883 (t) cc_final: 0.7664 (t) REVERT: P 60 MET cc_start: 0.7977 (mtm) cc_final: 0.7717 (mtm) REVERT: P 75 MET cc_start: 0.7672 (tmm) cc_final: 0.7316 (tmm) REVERT: P 91 THR cc_start: 0.8196 (p) cc_final: 0.7956 (p) REVERT: P 98 ARG cc_start: 0.6846 (tmt170) cc_final: 0.6504 (tmt170) REVERT: P 117 ARG cc_start: 0.7954 (mmm-85) cc_final: 0.7571 (ttm-80) REVERT: P 128 ARG cc_start: 0.8136 (mmt-90) cc_final: 0.7450 (mmt-90) REVERT: P 133 THR cc_start: 0.8598 (m) cc_final: 0.8035 (p) REVERT: Q 24 GLN cc_start: 0.7436 (pm20) cc_final: 0.6927 (pm20) REVERT: Q 25 LEU cc_start: 0.8372 (mt) cc_final: 0.7959 (mt) REVERT: Q 28 MET cc_start: 0.8506 (ttp) cc_final: 0.8295 (ttp) REVERT: Q 36 LEU cc_start: 0.8008 (mp) cc_final: 0.7748 (mm) REVERT: Q 41 GLN cc_start: 0.8281 (mp10) cc_final: 0.8075 (mp10) REVERT: Q 57 LEU cc_start: 0.8551 (mt) cc_final: 0.8282 (mt) REVERT: Q 59 ARG cc_start: 0.8611 (mmm160) cc_final: 0.8406 (mmm160) REVERT: Q 61 ARG cc_start: 0.8589 (ptp90) cc_final: 0.7642 (ptp90) REVERT: Q 72 LYS cc_start: 0.7954 (mmtt) cc_final: 0.7504 (mmtt) REVERT: Q 77 LYS cc_start: 0.8279 (mtpt) cc_final: 0.7991 (mtmm) REVERT: Q 93 MET cc_start: 0.7781 (tpt) cc_final: 0.7366 (tpp) REVERT: Q 100 LYS cc_start: 0.7407 (ttpt) cc_final: 0.7180 (tttp) REVERT: Q 107 ILE cc_start: 0.8038 (mm) cc_final: 0.7632 (mm) REVERT: Q 112 ILE cc_start: 0.8546 (tt) cc_final: 0.8342 (tt) REVERT: Q 116 LEU cc_start: 0.8159 (mm) cc_final: 0.7932 (mt) REVERT: Q 127 LYS cc_start: 0.8299 (ttmm) cc_final: 0.7935 (ttmm) REVERT: R 11 GLN cc_start: 0.7371 (tt0) cc_final: 0.6822 (tt0) REVERT: R 13 PHE cc_start: 0.8271 (p90) cc_final: 0.7929 (p90) REVERT: R 17 LYS cc_start: 0.8630 (mtpt) cc_final: 0.8358 (mtmt) REVERT: R 33 LYS cc_start: 0.8125 (mmtp) cc_final: 0.7853 (mmtm) REVERT: R 48 GLN cc_start: 0.8204 (tt0) cc_final: 0.7921 (tt0) REVERT: R 71 ARG cc_start: 0.7246 (ptt-90) cc_final: 0.6597 (ptt180) REVERT: R 90 LYS cc_start: 0.8172 (mtmt) cc_final: 0.7837 (mtpp) REVERT: R 126 ARG cc_start: 0.8142 (mmt-90) cc_final: 0.7894 (mmt-90) REVERT: R 131 LYS cc_start: 0.8300 (mppt) cc_final: 0.7732 (mttm) REVERT: R 141 TYR cc_start: 0.8580 (m-80) cc_final: 0.8358 (m-80) REVERT: S 11 LYS cc_start: 0.8374 (tppt) cc_final: 0.7937 (tppt) REVERT: S 27 ASP cc_start: 0.8161 (t70) cc_final: 0.7487 (t70) REVERT: S 47 ARG cc_start: 0.8102 (tmm160) cc_final: 0.7734 (ttp-170) REVERT: S 60 ARG cc_start: 0.8123 (ptm160) cc_final: 0.7595 (ptm160) REVERT: S 67 ARG cc_start: 0.7838 (ttp-170) cc_final: 0.7303 (ttp-170) REVERT: S 77 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.7109 (pp20) REVERT: S 103 LYS cc_start: 0.7033 (tppp) cc_final: 0.6583 (tppp) REVERT: T 8 LYS cc_start: 0.8697 (tptm) cc_final: 0.8310 (tptm) REVERT: T 12 ILE cc_start: 0.7309 (mm) cc_final: 0.6893 (mm) REVERT: T 14 ARG cc_start: 0.8039 (tpt90) cc_final: 0.7164 (tpp-160) REVERT: T 38 ARG cc_start: 0.7794 (mtm110) cc_final: 0.7473 (mtm110) REVERT: T 54 LYS cc_start: 0.8047 (mttm) cc_final: 0.7767 (mttm) REVERT: T 66 ARG cc_start: 0.7869 (ttm110) cc_final: 0.7647 (ttm110) REVERT: T 74 PRO cc_start: 0.8237 (Cg_endo) cc_final: 0.7961 (Cg_exo) REVERT: T 77 TYR cc_start: 0.8448 (m-80) cc_final: 0.7881 (m-80) REVERT: T 94 LYS cc_start: 0.8590 (ptpp) cc_final: 0.8220 (ptpp) REVERT: T 106 LYS cc_start: 0.8034 (tmtt) cc_final: 0.7702 (tmtt) REVERT: T 107 LEU cc_start: 0.7763 (tp) cc_final: 0.7385 (tp) REVERT: T 112 GLU cc_start: 0.7691 (tp30) cc_final: 0.7259 (tp30) REVERT: T 118 ARG cc_start: 0.8378 (mmm-85) cc_final: 0.8059 (mmm-85) REVERT: T 134 GLN cc_start: 0.8263 (mp10) cc_final: 0.7771 (mp10) REVERT: U 39 LEU cc_start: 0.8176 (mt) cc_final: 0.7963 (mt) REVERT: U 41 LYS cc_start: 0.7999 (tttt) cc_final: 0.7423 (tttt) REVERT: U 64 LEU cc_start: 0.8619 (mp) cc_final: 0.8111 (mp) REVERT: U 65 TYR cc_start: 0.8903 (t80) cc_final: 0.8220 (t80) REVERT: U 79 TYR cc_start: 0.8430 (m-80) cc_final: 0.8172 (m-80) REVERT: U 82 ARG cc_start: 0.8010 (ttp80) cc_final: 0.7784 (ttp-170) REVERT: U 94 ARG cc_start: 0.8103 (mtp85) cc_final: 0.7847 (mmm-85) REVERT: U 113 VAL cc_start: 0.8351 (p) cc_final: 0.8051 (m) REVERT: U 129 ARG cc_start: 0.8010 (ttm-80) cc_final: 0.7134 (ttm-80) REVERT: U 133 ARG cc_start: 0.8388 (tpp80) cc_final: 0.7943 (tpp80) REVERT: U 137 GLN cc_start: 0.8165 (pt0) cc_final: 0.7712 (pm20) REVERT: U 138 VAL cc_start: 0.8639 (t) cc_final: 0.8331 (p) REVERT: V 22 ILE cc_start: 0.7988 (mt) cc_final: 0.7763 (mt) REVERT: V 24 LEU cc_start: 0.8227 (mt) cc_final: 0.8001 (mt) REVERT: V 28 ASN cc_start: 0.7396 (t0) cc_final: 0.6739 (t0) REVERT: V 39 LEU cc_start: 0.8013 (mp) cc_final: 0.7791 (mp) REVERT: V 46 LYS cc_start: 0.8197 (mtpt) cc_final: 0.7969 (mppt) REVERT: V 51 LYS cc_start: 0.7591 (mmmm) cc_final: 0.7371 (mmmm) REVERT: V 61 LEU cc_start: 0.8303 (mt) cc_final: 0.7935 (mp) REVERT: V 111 GLU cc_start: 0.6968 (tp30) cc_final: 0.6277 (tp30) REVERT: V 112 VAL cc_start: 0.7763 (p) cc_final: 0.7217 (m) REVERT: V 116 ILE cc_start: 0.8670 (mt) cc_final: 0.8450 (mt) REVERT: W 4 MET cc_start: 0.7196 (mtt) cc_final: 0.6874 (mtt) REVERT: W 11 LEU cc_start: 0.8165 (mt) cc_final: 0.7839 (mm) REVERT: W 13 SER cc_start: 0.8677 (m) cc_final: 0.8360 (m) REVERT: W 16 ASN cc_start: 0.8535 (m-40) cc_final: 0.8304 (m-40) REVERT: W 20 ARG cc_start: 0.8075 (tpt90) cc_final: 0.7377 (tpt90) REVERT: W 23 ARG cc_start: 0.7250 (mtt-85) cc_final: 0.6788 (mtt-85) REVERT: W 41 MET cc_start: 0.7961 (mtp) cc_final: 0.7728 (mtp) REVERT: W 64 ASN cc_start: 0.8375 (m-40) cc_final: 0.8087 (m-40) REVERT: W 114 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7546 (mm-30) REVERT: X 8 ARG cc_start: 0.7676 (mtp180) cc_final: 0.7353 (mtp180) REVERT: X 15 SER cc_start: 0.8100 (m) cc_final: 0.7751 (p) REVERT: X 17 ARG cc_start: 0.8247 (tpp-160) cc_final: 0.7458 (mmp80) REVERT: X 24 ASP cc_start: 0.7635 (t0) cc_final: 0.7253 (t0) REVERT: X 28 LYS cc_start: 0.7717 (tttp) cc_final: 0.7052 (tttm) REVERT: X 29 LYS cc_start: 0.8088 (ttpp) cc_final: 0.7725 (ttmm) REVERT: X 50 ILE cc_start: 0.8138 (mm) cc_final: 0.7922 (mm) REVERT: X 66 ILE cc_start: 0.8462 (mm) cc_final: 0.8071 (mm) REVERT: X 91 LEU cc_start: 0.7965 (tp) cc_final: 0.7723 (tp) REVERT: X 93 PHE cc_start: 0.8859 (m-80) cc_final: 0.8046 (m-80) REVERT: X 97 ASN cc_start: 0.8720 (t0) cc_final: 0.8089 (t0) REVERT: X 102 VAL cc_start: 0.8453 (m) cc_final: 0.8090 (p) REVERT: X 107 ARG cc_start: 0.8178 (mtp180) cc_final: 0.7854 (mtp85) REVERT: X 119 ARG cc_start: 0.8102 (mtt-85) cc_final: 0.7337 (ttm-80) REVERT: X 127 ASN cc_start: 0.8353 (t0) cc_final: 0.8122 (t0) REVERT: X 130 LEU cc_start: 0.8312 (mt) cc_final: 0.8108 (mm) REVERT: X 135 LYS cc_start: 0.8271 (mttt) cc_final: 0.7825 (mtpp) REVERT: X 137 LYS cc_start: 0.8187 (mttt) cc_final: 0.7916 (mtpt) REVERT: Y 46 LYS cc_start: 0.8558 (mmmt) cc_final: 0.8343 (mmmt) REVERT: Y 53 ASP cc_start: 0.8381 (t0) cc_final: 0.8019 (t0) REVERT: Y 56 PHE cc_start: 0.7971 (m-80) cc_final: 0.7626 (m-80) REVERT: Y 68 LYS cc_start: 0.7995 (mtpt) cc_final: 0.7712 (mtpt) REVERT: Y 76 TYR cc_start: 0.7492 (m-80) cc_final: 0.7089 (m-80) REVERT: Y 83 LYS cc_start: 0.8201 (mttm) cc_final: 0.7848 (mtpt) REVERT: Y 84 LYS cc_start: 0.8072 (ttmt) cc_final: 0.7818 (ttmt) REVERT: Y 88 LYS cc_start: 0.7756 (mmtm) cc_final: 0.7532 (mmtm) REVERT: Y 93 ARG cc_start: 0.8270 (mtt180) cc_final: 0.7972 (mtt180) REVERT: Y 94 HIS cc_start: 0.8390 (m90) cc_final: 0.7976 (m170) REVERT: Y 97 TYR cc_start: 0.8374 (t80) cc_final: 0.7801 (t80) REVERT: Y 105 LYS cc_start: 0.8383 (mmmt) cc_final: 0.8052 (mmmt) REVERT: Y 117 VAL cc_start: 0.8028 (p) cc_final: 0.7714 (m) REVERT: Y 118 ARG cc_start: 0.7194 (ttt90) cc_final: 0.6956 (ttt90) REVERT: Y 122 LYS cc_start: 0.8067 (mtpp) cc_final: 0.7631 (mtpp) REVERT: Z 15 ARG cc_start: 0.8408 (mtm180) cc_final: 0.8033 (mtm180) REVERT: Z 16 LYS cc_start: 0.8114 (mtpp) cc_final: 0.7905 (mtpp) REVERT: Z 55 ILE cc_start: 0.8309 (mp) cc_final: 0.8032 (mp) REVERT: a 83 LEU cc_start: 0.8694 (tp) cc_final: 0.8256 (tt) REVERT: b 18 LYS cc_start: 0.8308 (ttpp) cc_final: 0.7888 (ttpt) REVERT: b 33 MET cc_start: 0.7464 (ptt) cc_final: 0.7215 (ptt) REVERT: b 36 LYS cc_start: 0.7953 (tptt) cc_final: 0.7435 (tptt) REVERT: b 47 PHE cc_start: 0.8107 (t80) cc_final: 0.7582 (t80) REVERT: b 82 LYS cc_start: 0.8417 (ttmm) cc_final: 0.8215 (tppp) REVERT: c 12 LYS cc_start: 0.8281 (ptmm) cc_final: 0.8040 (ptmt) REVERT: c 37 LYS cc_start: 0.8305 (mtmt) cc_final: 0.7642 (mtmt) REVERT: c 62 TYR cc_start: 0.7416 (t80) cc_final: 0.7064 (t80) REVERT: c 73 TYR cc_start: 0.7989 (m-80) cc_final: 0.7629 (m-80) REVERT: c 92 ARG cc_start: 0.8279 (mtt180) cc_final: 0.7743 (mtt180) REVERT: c 96 THR cc_start: 0.8369 (m) cc_final: 0.8047 (t) REVERT: d 16 LYS cc_start: 0.8084 (ttpt) cc_final: 0.7833 (ttpt) REVERT: d 27 CYS cc_start: 0.7862 (t) cc_final: 0.7298 (t) REVERT: d 31 ARG cc_start: 0.8267 (ptm160) cc_final: 0.7875 (ptm160) REVERT: d 42 ILE cc_start: 0.8020 (tp) cc_final: 0.7790 (tp) REVERT: e 25 LYS cc_start: 0.7168 (pptt) cc_final: 0.6644 (pptt) REVERT: e 27 LYS cc_start: 0.8198 (mttp) cc_final: 0.7973 (mttp) REVERT: e 33 LYS cc_start: 0.8409 (tttt) cc_final: 0.8073 (tttt) REVERT: f 6 LEU cc_start: 0.7276 (mt) cc_final: 0.7056 (mt) REVERT: f 37 ASN cc_start: 0.8489 (m110) cc_final: 0.7921 (m110) REVERT: f 39 CYS cc_start: 0.7760 (t) cc_final: 0.7253 (t) REVERT: f 40 ARG cc_start: 0.8397 (ptt90) cc_final: 0.7997 (ptt90) REVERT: j 14 HIS cc_start: 0.8026 (m-70) cc_final: 0.7294 (m170) REVERT: j 29 ASP cc_start: 0.7788 (m-30) cc_final: 0.7563 (m-30) REVERT: j 30 MET cc_start: 0.7628 (tmm) cc_final: 0.7355 (tmm) REVERT: j 36 ARG cc_start: 0.8355 (mtt180) cc_final: 0.8103 (mtt180) REVERT: j 40 ILE cc_start: 0.8215 (mt) cc_final: 0.7995 (mt) REVERT: j 42 MET cc_start: 0.7887 (ttp) cc_final: 0.7444 (ttp) REVERT: j 44 LYS cc_start: 0.7978 (ttmm) cc_final: 0.7747 (ttmm) REVERT: j 56 GLN cc_start: 0.7985 (tm-30) cc_final: 0.7693 (tm-30) REVERT: j 57 ARG cc_start: 0.7634 (ttm-80) cc_final: 0.7057 (ttm110) REVERT: j 77 PHE cc_start: 0.7486 (m-80) cc_final: 0.7166 (m-80) REVERT: j 90 TRP cc_start: 0.7873 (m100) cc_final: 0.7539 (m-90) REVERT: j 91 ASP cc_start: 0.7014 (t0) cc_final: 0.6784 (t0) REVERT: j 96 THR cc_start: 0.7851 (t) cc_final: 0.7615 (p) REVERT: j 100 ARG cc_start: 0.8315 (ttm110) cc_final: 0.7537 (ttm110) REVERT: j 106 LYS cc_start: 0.7904 (mttt) cc_final: 0.7283 (mttt) REVERT: j 121 VAL cc_start: 0.8380 (m) cc_final: 0.8061 (p) REVERT: j 132 TRP cc_start: 0.8266 (m100) cc_final: 0.7843 (m100) REVERT: j 139 LYS cc_start: 0.8214 (tppt) cc_final: 0.7509 (mmmt) REVERT: j 166 VAL cc_start: 0.7479 (m) cc_final: 0.7168 (p) REVERT: j 171 ASP cc_start: 0.7583 (p0) cc_final: 0.7368 (p0) REVERT: j 174 VAL cc_start: 0.8515 (t) cc_final: 0.8100 (m) REVERT: j 175 LYS cc_start: 0.8018 (mtpt) cc_final: 0.7761 (mtpt) REVERT: j 212 LYS cc_start: 0.7817 (tttm) cc_final: 0.7405 (tttm) REVERT: j 213 ASP cc_start: 0.7899 (p0) cc_final: 0.7146 (p0) REVERT: j 218 LEU cc_start: 0.8213 (mm) cc_final: 0.7965 (mm) REVERT: j 219 TRP cc_start: 0.8170 (m100) cc_final: 0.7935 (m100) REVERT: j 220 ASP cc_start: 0.7426 (p0) cc_final: 0.6668 (p0) REVERT: j 234 ASP cc_start: 0.7025 (t70) cc_final: 0.6610 (t70) REVERT: j 242 SER cc_start: 0.8652 (t) cc_final: 0.8066 (p) REVERT: j 245 ARG cc_start: 0.7755 (mmt180) cc_final: 0.7309 (mmt180) REVERT: j 252 THR cc_start: 0.7237 (m) cc_final: 0.6792 (p) REVERT: j 268 ASP cc_start: 0.7595 (t0) cc_final: 0.7339 (t0) REVERT: j 269 GLU cc_start: 0.7738 (tp30) cc_final: 0.7289 (tp30) REVERT: j 285 GLN cc_start: 0.6966 (mm110) cc_final: 0.6625 (mm110) REVERT: j 299 PHE cc_start: 0.8343 (m-80) cc_final: 0.7593 (m-80) REVERT: j 304 ASP cc_start: 0.7977 (p0) cc_final: 0.7773 (p0) outliers start: 55 outliers final: 25 residues processed: 1889 average time/residue: 0.9251 time to fit residues: 2752.9945 Evaluate side-chains 1784 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 1751 time to evaluate : 4.597 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 622 ASN Chi-restraints excluded: chain 1 residue 671 THR Chi-restraints excluded: chain 1 residue 729 ILE Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 922 HIS Chi-restraints excluded: chain 1 residue 958 VAL Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 84 TYR Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain G residue 120 ASP Chi-restraints excluded: chain G residue 133 LEU Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 166 ILE Chi-restraints excluded: chain L residue 104 LYS Chi-restraints excluded: chain N residue 122 ILE Chi-restraints excluded: chain S residue 77 GLU Chi-restraints excluded: chain T residue 137 LYS Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain a residue 66 LYS Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 68 ILE Chi-restraints excluded: chain b residue 6 ASP Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 192 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 596 optimal weight: 1.9990 chunk 535 optimal weight: 0.5980 chunk 296 optimal weight: 1.9990 chunk 182 optimal weight: 1.9990 chunk 360 optimal weight: 1.9990 chunk 285 optimal weight: 0.7980 chunk 553 optimal weight: 0.0050 chunk 214 optimal weight: 1.9990 chunk 336 optimal weight: 0.7980 chunk 411 optimal weight: 0.6980 chunk 641 optimal weight: 0.0470 overall best weight: 0.4292 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 639 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 667 GLN 1 742 ASN 1 843 GLN 1 859 GLN 11081 GLN 11189 GLN 4 85 GLN 4 112 HIS C 149 GLN E 138 HIS G 56 ASN I 165 GLN J 75 ASN K 74 ASN K 114 ASN K 148 ASN K 203 ASN M 44 HIS P 20 GLN ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 97 GLN T 97 GLN X 20 GLN Y 85 ASN Z 33 GLN a 64 ASN b 26 GLN c 72 HIS Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7504 moved from start: 0.1541 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.095 86093 Z= 0.174 Angle : 0.607 10.325 124517 Z= 0.317 Chirality : 0.039 0.325 15341 Planarity : 0.004 0.120 9366 Dihedral : 22.689 179.664 33227 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 6.50 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.61 % Favored : 96.28 % Rotamer: Outliers : 2.71 % Allowed : 12.58 % Favored : 84.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.10 (0.11), residues: 5434 helix: 0.52 (0.13), residues: 1653 sheet: -0.57 (0.15), residues: 1030 loop : -1.60 (0.11), residues: 2751 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP 11207 HIS 0.013 0.001 HIS 11014 PHE 0.025 0.002 PHE 1 808 TYR 0.015 0.001 TYR j 52 ARG 0.008 0.001 ARG a 111 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1991 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 1862 time to evaluate : 4.714 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 628 LYS cc_start: 0.7414 (pttm) cc_final: 0.7161 (pttm) REVERT: 1 642 THR cc_start: 0.7960 (p) cc_final: 0.7587 (p) REVERT: 1 667 GLN cc_start: 0.7251 (pt0) cc_final: 0.6434 (pp30) REVERT: 1 684 MET cc_start: 0.7592 (tmm) cc_final: 0.7246 (tmm) REVERT: 1 698 MET cc_start: 0.6917 (ttm) cc_final: 0.6345 (ttm) REVERT: 1 728 ASP cc_start: 0.6515 (t0) cc_final: 0.6195 (t0) REVERT: 1 739 GLU cc_start: 0.7876 (pp20) cc_final: 0.7352 (pp20) REVERT: 1 742 ASN cc_start: 0.8129 (m-40) cc_final: 0.7612 (m110) REVERT: 1 789 GLU cc_start: 0.8420 (tm-30) cc_final: 0.8212 (tm-30) REVERT: 1 790 ARG cc_start: 0.8254 (ptm160) cc_final: 0.8045 (ptt-90) REVERT: 1 804 ASN cc_start: 0.6710 (t0) cc_final: 0.6427 (t0) REVERT: 1 808 PHE cc_start: 0.6760 (p90) cc_final: 0.6088 (p90) REVERT: 1 831 MET cc_start: 0.7969 (tpp) cc_final: 0.7673 (tpp) REVERT: 1 834 LEU cc_start: 0.8505 (mt) cc_final: 0.8259 (mt) REVERT: 1 841 LEU cc_start: 0.8669 (tp) cc_final: 0.8229 (tp) REVERT: 1 843 GLN cc_start: 0.8565 (OUTLIER) cc_final: 0.8138 (mm110) REVERT: 1 845 MET cc_start: 0.7611 (mmt) cc_final: 0.7024 (mmt) REVERT: 1 860 VAL cc_start: 0.6850 (t) cc_final: 0.6411 (p) REVERT: 1 862 GLU cc_start: 0.7113 (tp30) cc_final: 0.6674 (tp30) REVERT: 1 864 LYS cc_start: 0.6312 (tptt) cc_final: 0.5960 (tptt) REVERT: 1 874 ASP cc_start: 0.6957 (m-30) cc_final: 0.6557 (m-30) REVERT: 1 884 GLU cc_start: 0.7059 (pt0) cc_final: 0.6735 (pt0) REVERT: 1 886 ASP cc_start: 0.7798 (t0) cc_final: 0.7479 (t70) REVERT: 1 889 ILE cc_start: 0.7653 (mp) cc_final: 0.7434 (tp) REVERT: 1 894 GLU cc_start: 0.8215 (tt0) cc_final: 0.7917 (tp30) REVERT: 1 910 MET cc_start: 0.7189 (OUTLIER) cc_final: 0.5785 (tmm) REVERT: 1 923 LYS cc_start: 0.7725 (mmtt) cc_final: 0.7288 (mmtt) REVERT: 1 936 LYS cc_start: 0.8077 (mttm) cc_final: 0.7775 (mttm) REVERT: 1 940 LYS cc_start: 0.7594 (mmmt) cc_final: 0.7238 (ptpp) REVERT: 1 975 LYS cc_start: 0.7165 (ptpp) cc_final: 0.6771 (ptpp) REVERT: 1 979 LYS cc_start: 0.7683 (mptt) cc_final: 0.6754 (mttt) REVERT: 1 1016 LYS cc_start: 0.8062 (pttp) cc_final: 0.7678 (ptmm) REVERT: 1 1040 ARG cc_start: 0.7481 (OUTLIER) cc_final: 0.7149 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7103 (m-30) cc_final: 0.6878 (m-30) REVERT: 1 1047 GLU cc_start: 0.7759 (pp20) cc_final: 0.7398 (pp20) REVERT: 1 1055 ARG cc_start: 0.7971 (mtp-110) cc_final: 0.6913 (mtp-110) REVERT: 1 1067 ASP cc_start: 0.7852 (m-30) cc_final: 0.7554 (m-30) REVERT: 1 1072 TYR cc_start: 0.7812 (t80) cc_final: 0.7592 (t80) REVERT: 1 1073 ARG cc_start: 0.8135 (mmm-85) cc_final: 0.7907 (mmm-85) REVERT: 1 1076 TYR cc_start: 0.8441 (t80) cc_final: 0.7789 (t80) REVERT: 1 1077 LYS cc_start: 0.8051 (tptt) cc_final: 0.7819 (tptp) REVERT: 1 1080 LYS cc_start: 0.7838 (tmtt) cc_final: 0.7506 (mmmt) REVERT: 1 1085 LYS cc_start: 0.8408 (ttmm) cc_final: 0.8007 (tppt) REVERT: 1 1118 GLN cc_start: 0.6116 (pp30) cc_final: 0.5802 (pp30) REVERT: 1 1121 GLN cc_start: 0.7282 (mp10) cc_final: 0.6810 (mp10) REVERT: 1 1125 MET cc_start: 0.7346 (mmm) cc_final: 0.6871 (tpp) REVERT: 1 1164 ILE cc_start: 0.7789 (pt) cc_final: 0.7098 (mm) REVERT: 1 1171 MET cc_start: 0.7568 (tpp) cc_final: 0.7069 (tpt) REVERT: 1 1182 LEU cc_start: 0.7160 (mt) cc_final: 0.6960 (mt) REVERT: 1 1188 ARG cc_start: 0.8093 (tpm170) cc_final: 0.7797 (tpp-160) REVERT: 1 1198 PHE cc_start: 0.7759 (OUTLIER) cc_final: 0.6759 (t80) REVERT: 1 1201 GLU cc_start: 0.7411 (tt0) cc_final: 0.6604 (mp0) REVERT: 1 1206 ASP cc_start: 0.7757 (t0) cc_final: 0.6924 (t0) REVERT: 1 1215 LYS cc_start: 0.8646 (pptt) cc_final: 0.8283 (pptt) REVERT: 4 44 ASN cc_start: 0.7853 (p0) cc_final: 0.7590 (p0) REVERT: 4 46 ARG cc_start: 0.6372 (OUTLIER) cc_final: 0.5487 (tpm170) REVERT: 4 50 MET cc_start: 0.6619 (tpt) cc_final: 0.6408 (tpt) REVERT: 4 60 HIS cc_start: 0.6418 (t70) cc_final: 0.6183 (t70) REVERT: 4 112 HIS cc_start: 0.8576 (OUTLIER) cc_final: 0.8294 (p-80) REVERT: B 29 ASN cc_start: 0.7857 (m110) cc_final: 0.7371 (m110) REVERT: B 33 GLN cc_start: 0.6944 (mp10) cc_final: 0.6555 (mp10) REVERT: B 37 TYR cc_start: 0.8221 (m-80) cc_final: 0.7680 (m-80) REVERT: B 69 GLU cc_start: 0.7567 (mp0) cc_final: 0.7314 (mp0) REVERT: B 74 VAL cc_start: 0.7763 (t) cc_final: 0.7353 (p) REVERT: B 85 ARG cc_start: 0.8107 (ttt-90) cc_final: 0.7809 (ttt-90) REVERT: B 110 ASN cc_start: 0.8051 (t0) cc_final: 0.7721 (t0) REVERT: B 113 GLN cc_start: 0.7846 (mt0) cc_final: 0.7525 (mt0) REVERT: B 126 ASP cc_start: 0.7878 (t0) cc_final: 0.7545 (t0) REVERT: B 149 ASN cc_start: 0.8389 (t0) cc_final: 0.7925 (t0) REVERT: B 177 MET cc_start: 0.8202 (tpp) cc_final: 0.7672 (mmm) REVERT: B 183 LEU cc_start: 0.8166 (mt) cc_final: 0.7919 (tp) REVERT: B 185 MET cc_start: 0.7856 (mmt) cc_final: 0.7553 (mmt) REVERT: B 191 ARG cc_start: 0.7399 (mtt-85) cc_final: 0.6937 (mtt-85) REVERT: B 198 MET cc_start: 0.7952 (ptm) cc_final: 0.7655 (ptm) REVERT: C 34 LYS cc_start: 0.7841 (mmmt) cc_final: 0.7605 (mmtm) REVERT: C 51 ARG cc_start: 0.7470 (mmm-85) cc_final: 0.7164 (tpp80) REVERT: C 84 PHE cc_start: 0.7749 (m-80) cc_final: 0.7249 (m-80) REVERT: C 94 LYS cc_start: 0.8120 (tttm) cc_final: 0.7633 (tppt) REVERT: C 103 MET cc_start: 0.7896 (tmm) cc_final: 0.6417 (tmm) REVERT: C 110 MET cc_start: 0.7641 (tpp) cc_final: 0.7334 (tpp) REVERT: C 118 GLN cc_start: 0.8623 (pt0) cc_final: 0.8218 (pt0) REVERT: C 139 CYS cc_start: 0.8277 (t) cc_final: 0.8027 (t) REVERT: C 149 GLN cc_start: 0.8036 (tt0) cc_final: 0.7679 (tt0) REVERT: C 150 ILE cc_start: 0.8039 (mp) cc_final: 0.7718 (mp) REVERT: C 166 LYS cc_start: 0.7638 (ttpt) cc_final: 0.7414 (ttmt) REVERT: C 167 LYS cc_start: 0.7671 (tptp) cc_final: 0.7423 (tppt) REVERT: C 168 MET cc_start: 0.7698 (ptm) cc_final: 0.7303 (ptp) REVERT: C 174 ARG cc_start: 0.8433 (tmm-80) cc_final: 0.7787 (tmm-80) REVERT: C 175 GLU cc_start: 0.7993 (tt0) cc_final: 0.7473 (tt0) REVERT: C 186 ASN cc_start: 0.8431 (m110) cc_final: 0.7873 (m-40) REVERT: C 187 LYS cc_start: 0.8107 (mmtp) cc_final: 0.7679 (mmtp) REVERT: C 191 ASP cc_start: 0.8038 (t70) cc_final: 0.6973 (t0) REVERT: C 195 LYS cc_start: 0.7765 (ttmt) cc_final: 0.7487 (mmtp) REVERT: C 196 ASP cc_start: 0.7711 (m-30) cc_final: 0.7260 (m-30) REVERT: C 199 LYS cc_start: 0.8409 (tptt) cc_final: 0.8095 (ptpp) REVERT: C 214 LYS cc_start: 0.7925 (mmmm) cc_final: 0.7459 (mmmt) REVERT: C 218 LEU cc_start: 0.7872 (mt) cc_final: 0.7534 (mt) REVERT: C 219 LYS cc_start: 0.7712 (mttm) cc_final: 0.7254 (mmmm) REVERT: C 228 LEU cc_start: 0.8029 (tp) cc_final: 0.7771 (tp) REVERT: C 229 MET cc_start: 0.8105 (tpp) cc_final: 0.7731 (tpp) REVERT: C 231 LEU cc_start: 0.7912 (mm) cc_final: 0.7706 (mm) REVERT: D 65 LYS cc_start: 0.7952 (mmtt) cc_final: 0.7495 (mmpt) REVERT: D 71 LYS cc_start: 0.8104 (ttpp) cc_final: 0.7859 (ttpp) REVERT: D 73 MET cc_start: 0.8451 (mtt) cc_final: 0.8120 (mtt) REVERT: D 84 PHE cc_start: 0.7697 (m-80) cc_final: 0.7483 (m-10) REVERT: D 89 LYS cc_start: 0.8452 (mttm) cc_final: 0.8229 (mttm) REVERT: D 92 GLU cc_start: 0.7451 (mp0) cc_final: 0.6974 (mp0) REVERT: D 116 THR cc_start: 0.7590 (OUTLIER) cc_final: 0.7323 (p) REVERT: D 166 ARG cc_start: 0.8636 (ttt90) cc_final: 0.8384 (ttt-90) REVERT: D 212 LYS cc_start: 0.7940 (mmtp) cc_final: 0.7604 (mmmm) REVERT: D 213 LEU cc_start: 0.8595 (mt) cc_final: 0.8319 (mt) REVERT: D 215 MET cc_start: 0.8163 (mtt) cc_final: 0.7915 (mtm) REVERT: D 224 THR cc_start: 0.7762 (m) cc_final: 0.7400 (p) REVERT: D 246 LYS cc_start: 0.8291 (tptm) cc_final: 0.8012 (tptm) REVERT: D 250 TYR cc_start: 0.7836 (t80) cc_final: 0.7299 (t80) REVERT: D 255 LEU cc_start: 0.8047 (mp) cc_final: 0.7695 (mp) REVERT: D 272 HIS cc_start: 0.8290 (t70) cc_final: 0.7544 (t70) REVERT: E 66 MET cc_start: 0.8077 (mmm) cc_final: 0.7649 (mmm) REVERT: E 67 GLN cc_start: 0.8219 (mt0) cc_final: 0.7984 (mt0) REVERT: E 73 ASP cc_start: 0.8000 (m-30) cc_final: 0.7575 (m-30) REVERT: E 90 ILE cc_start: 0.8235 (mt) cc_final: 0.7884 (mm) REVERT: E 100 ARG cc_start: 0.8568 (ttm110) cc_final: 0.8245 (ttm-80) REVERT: E 114 ILE cc_start: 0.8481 (pt) cc_final: 0.7988 (mm) REVERT: E 128 LYS cc_start: 0.7957 (ptpp) cc_final: 0.7641 (ptpp) REVERT: E 129 ILE cc_start: 0.8644 (OUTLIER) cc_final: 0.8414 (tp) REVERT: E 138 HIS cc_start: 0.8096 (m170) cc_final: 0.7845 (m170) REVERT: E 140 VAL cc_start: 0.7327 (t) cc_final: 0.6889 (m) REVERT: E 141 THR cc_start: 0.7762 (OUTLIER) cc_final: 0.7403 (t) REVERT: E 156 VAL cc_start: 0.8185 (t) cc_final: 0.7843 (p) REVERT: E 163 ASP cc_start: 0.7177 (t70) cc_final: 0.6875 (t0) REVERT: E 168 LYS cc_start: 0.7795 (mmtt) cc_final: 0.7324 (mmtt) REVERT: E 174 LYS cc_start: 0.8240 (mmmm) cc_final: 0.7833 (mmmm) REVERT: E 180 LEU cc_start: 0.7247 (tp) cc_final: 0.6874 (tp) REVERT: E 195 ILE cc_start: 0.8289 (mm) cc_final: 0.8060 (mt) REVERT: E 198 ARG cc_start: 0.7612 (ptm160) cc_final: 0.7149 (ptm160) REVERT: E 206 ASP cc_start: 0.7350 (t0) cc_final: 0.6962 (t0) REVERT: E 212 ASP cc_start: 0.7667 (t0) cc_final: 0.7194 (t0) REVERT: E 226 PHE cc_start: 0.7906 (t80) cc_final: 0.7289 (t80) REVERT: E 227 VAL cc_start: 0.7769 (t) cc_final: 0.7438 (t) REVERT: E 233 LYS cc_start: 0.8102 (tppp) cc_final: 0.7680 (tppp) REVERT: E 236 ILE cc_start: 0.8648 (OUTLIER) cc_final: 0.8200 (mm) REVERT: E 242 LYS cc_start: 0.8450 (mmpt) cc_final: 0.8051 (mmpt) REVERT: E 248 ILE cc_start: 0.8071 (tp) cc_final: 0.7833 (mm) REVERT: E 252 ARG cc_start: 0.8093 (ttp-170) cc_final: 0.7675 (ttp-170) REVERT: E 253 ASP cc_start: 0.7539 (m-30) cc_final: 0.7305 (m-30) REVERT: E 254 LYS cc_start: 0.8156 (tttm) cc_final: 0.7814 (tttm) REVERT: F 48 ILE cc_start: 0.7534 (mt) cc_final: 0.7244 (mp) REVERT: F 62 LYS cc_start: 0.8570 (ttmm) cc_final: 0.8336 (ttmm) REVERT: F 70 THR cc_start: 0.8339 (m) cc_final: 0.8039 (p) REVERT: F 89 GLU cc_start: 0.6732 (mp0) cc_final: 0.6035 (mp0) REVERT: F 90 LYS cc_start: 0.7788 (tptt) cc_final: 0.7540 (tppt) REVERT: F 106 ARG cc_start: 0.8557 (ttt-90) cc_final: 0.8287 (ptm-80) REVERT: F 124 ARG cc_start: 0.7934 (mtp85) cc_final: 0.7278 (mtp85) REVERT: F 143 ARG cc_start: 0.7870 (tpt-90) cc_final: 0.7517 (tpt-90) REVERT: F 157 MET cc_start: 0.8039 (mmm) cc_final: 0.7696 (tpp) REVERT: F 166 TYR cc_start: 0.8413 (p90) cc_final: 0.8076 (p90) REVERT: F 169 ASP cc_start: 0.7905 (p0) cc_final: 0.7664 (p0) REVERT: F 201 LYS cc_start: 0.8038 (mttm) cc_final: 0.7666 (mmtt) REVERT: F 212 GLU cc_start: 0.8345 (tp30) cc_final: 0.7855 (tp30) REVERT: G 1 MET cc_start: 0.7497 (tpp) cc_final: 0.6990 (tpp) REVERT: G 7 PHE cc_start: 0.7295 (t80) cc_final: 0.7076 (t80) REVERT: G 13 GLN cc_start: 0.6372 (pt0) cc_final: 0.5645 (pt0) REVERT: G 14 LYS cc_start: 0.7556 (ttmt) cc_final: 0.7340 (ttmm) REVERT: G 20 ASP cc_start: 0.7640 (m-30) cc_final: 0.7280 (m-30) REVERT: G 25 ARG cc_start: 0.8080 (mmm-85) cc_final: 0.7405 (mmm-85) REVERT: G 31 ARG cc_start: 0.7519 (mtm-85) cc_final: 0.7171 (mtm110) REVERT: G 32 MET cc_start: 0.7803 (mmm) cc_final: 0.7351 (mmm) REVERT: G 58 LYS cc_start: 0.8060 (mtmt) cc_final: 0.7473 (pptt) REVERT: G 70 HIS cc_start: 0.7038 (m-70) cc_final: 0.6589 (t-90) REVERT: G 72 ARG cc_start: 0.7861 (ptp90) cc_final: 0.7512 (ptp90) REVERT: G 82 SER cc_start: 0.7761 (p) cc_final: 0.7530 (t) REVERT: G 106 LEU cc_start: 0.7310 (mt) cc_final: 0.5873 (mp) REVERT: G 109 LEU cc_start: 0.7875 (tp) cc_final: 0.7486 (tp) REVERT: G 116 LYS cc_start: 0.6662 (tttm) cc_final: 0.6370 (tmtt) REVERT: G 142 ARG cc_start: 0.7596 (mtt90) cc_final: 0.7200 (mtt90) REVERT: G 147 LEU cc_start: 0.8141 (mt) cc_final: 0.7839 (mp) REVERT: G 150 GLU cc_start: 0.7633 (tm-30) cc_final: 0.6878 (tm-30) REVERT: G 156 TYR cc_start: 0.7426 (m-80) cc_final: 0.6912 (m-80) REVERT: G 178 ARG cc_start: 0.7887 (ttm-80) cc_final: 0.7653 (ttm-80) REVERT: G 188 LYS cc_start: 0.7973 (tttm) cc_final: 0.7739 (mtpp) REVERT: G 192 ILE cc_start: 0.8246 (tp) cc_final: 0.7855 (tp) REVERT: G 200 LYS cc_start: 0.7389 (pttm) cc_final: 0.7144 (pttm) REVERT: G 223 LYS cc_start: 0.8030 (mptt) cc_final: 0.7580 (mmtm) REVERT: H 49 LYS cc_start: 0.6779 (mmmt) cc_final: 0.6451 (mmtt) REVERT: H 50 GLU cc_start: 0.6913 (pp20) cc_final: 0.6293 (pp20) REVERT: H 58 LYS cc_start: 0.7586 (mmtp) cc_final: 0.7149 (mmtm) REVERT: H 103 LYS cc_start: 0.7122 (tmmt) cc_final: 0.6734 (tmmt) REVERT: H 126 HIS cc_start: 0.7700 (m-70) cc_final: 0.7244 (m-70) REVERT: H 145 ARG cc_start: 0.7331 (ttm-80) cc_final: 0.7085 (ttm-80) REVERT: H 147 LYS cc_start: 0.7521 (mttm) cc_final: 0.7078 (mttm) REVERT: H 167 GLU cc_start: 0.7699 (tm-30) cc_final: 0.7264 (tm-30) REVERT: H 171 GLU cc_start: 0.8413 (tp30) cc_final: 0.7912 (tp30) REVERT: H 188 GLU cc_start: 0.6418 (mp0) cc_final: 0.5671 (mp0) REVERT: H 191 GLU cc_start: 0.6679 (pm20) cc_final: 0.6393 (pm20) REVERT: I 17 LYS cc_start: 0.7435 (mttm) cc_final: 0.7028 (mttm) REVERT: I 24 LYS cc_start: 0.8129 (mtpt) cc_final: 0.7825 (mtpt) REVERT: I 28 GLU cc_start: 0.8090 (mm-30) cc_final: 0.7752 (mm-30) REVERT: I 49 ARG cc_start: 0.8728 (ttt90) cc_final: 0.8312 (ttt180) REVERT: I 53 LYS cc_start: 0.7996 (ptpp) cc_final: 0.7713 (ptpp) REVERT: I 54 LYS cc_start: 0.7620 (ttpt) cc_final: 0.7365 (ttpt) REVERT: I 75 LYS cc_start: 0.7915 (ttmt) cc_final: 0.7577 (ttmt) REVERT: I 77 ARG cc_start: 0.8224 (ttp80) cc_final: 0.7847 (ttp80) REVERT: I 79 ILE cc_start: 0.7959 (mm) cc_final: 0.7561 (mm) REVERT: I 84 ASN cc_start: 0.7845 (t0) cc_final: 0.7548 (t0) REVERT: I 121 LEU cc_start: 0.6787 (mt) cc_final: 0.6368 (mt) REVERT: I 143 LYS cc_start: 0.8342 (mmmm) cc_final: 0.8105 (mmmm) REVERT: I 153 LYS cc_start: 0.8039 (mmtm) cc_final: 0.7761 (mmtm) REVERT: I 163 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7320 (mm-30) REVERT: I 193 LYS cc_start: 0.7807 (mmtm) cc_final: 0.7514 (mmtm) REVERT: J 7 TRP cc_start: 0.8605 (m-90) cc_final: 0.8353 (m-90) REVERT: J 18 ARG cc_start: 0.8020 (mtt-85) cc_final: 0.7720 (mtt-85) REVERT: J 30 LYS cc_start: 0.7889 (mmtm) cc_final: 0.7566 (mmtt) REVERT: J 35 TYR cc_start: 0.8008 (m-80) cc_final: 0.7637 (m-10) REVERT: J 37 LEU cc_start: 0.7483 (mt) cc_final: 0.7194 (mt) REVERT: J 40 LYS cc_start: 0.7936 (mttp) cc_final: 0.7639 (mtpt) REVERT: J 41 ARG cc_start: 0.8329 (ttm-80) cc_final: 0.7966 (ttm-80) REVERT: J 47 LYS cc_start: 0.8183 (mtpp) cc_final: 0.7979 (mtpp) REVERT: J 55 LYS cc_start: 0.7850 (ttpp) cc_final: 0.7545 (ttpp) REVERT: J 58 ARG cc_start: 0.7552 (ttm110) cc_final: 0.7165 (mtp-110) REVERT: J 63 LEU cc_start: 0.7745 (mt) cc_final: 0.7370 (mp) REVERT: J 65 GLU cc_start: 0.7537 (mm-30) cc_final: 0.7325 (mm-30) REVERT: J 67 ASP cc_start: 0.7404 (t70) cc_final: 0.6911 (t70) REVERT: J 71 LEU cc_start: 0.7791 (mm) cc_final: 0.7536 (mt) REVERT: J 84 ILE cc_start: 0.8664 (tp) cc_final: 0.8348 (tp) REVERT: J 96 TYR cc_start: 0.8037 (m-10) cc_final: 0.7693 (m-80) REVERT: J 102 ILE cc_start: 0.7888 (mm) cc_final: 0.7390 (mm) REVERT: J 105 PHE cc_start: 0.8452 (m-80) cc_final: 0.7912 (m-80) REVERT: J 106 LEU cc_start: 0.8453 (mt) cc_final: 0.7999 (mm) REVERT: J 133 ARG cc_start: 0.7945 (mtp-110) cc_final: 0.7529 (mtp85) REVERT: J 134 HIS cc_start: 0.7665 (m-70) cc_final: 0.7373 (m-70) REVERT: K 36 GLN cc_start: 0.8039 (tm-30) cc_final: 0.7743 (tm-30) REVERT: K 38 TYR cc_start: 0.8485 (m-80) cc_final: 0.8165 (m-80) REVERT: K 44 LYS cc_start: 0.8693 (ptmm) cc_final: 0.8446 (ttpt) REVERT: K 47 LYS cc_start: 0.8357 (mmtp) cc_final: 0.8098 (mmtp) REVERT: K 59 LYS cc_start: 0.7857 (ptmm) cc_final: 0.7526 (ptmm) REVERT: K 76 MET cc_start: 0.8517 (tpt) cc_final: 0.8045 (tpt) REVERT: K 77 MET cc_start: 0.8122 (ptt) cc_final: 0.7917 (ptt) REVERT: K 88 MET cc_start: 0.8092 (OUTLIER) cc_final: 0.7858 (ttp) REVERT: K 91 ARG cc_start: 0.8403 (ptt90) cc_final: 0.8012 (ptm-80) REVERT: K 98 GLU cc_start: 0.7952 (tp30) cc_final: 0.7455 (tp30) REVERT: K 114 ASN cc_start: 0.8503 (OUTLIER) cc_final: 0.8292 (m-40) REVERT: K 136 ARG cc_start: 0.7274 (mtp85) cc_final: 0.6594 (mtp85) REVERT: K 152 TRP cc_start: 0.8083 (t60) cc_final: 0.7687 (t60) REVERT: K 179 ASN cc_start: 0.7973 (m-40) cc_final: 0.7677 (m-40) REVERT: K 184 SER cc_start: 0.8854 (t) cc_final: 0.8450 (t) REVERT: K 186 ASN cc_start: 0.8550 (m-40) cc_final: 0.8167 (m-40) REVERT: K 193 LYS cc_start: 0.7844 (ttpp) cc_final: 0.7292 (tttp) REVERT: L 11 GLN cc_start: 0.7961 (mm-40) cc_final: 0.7733 (mm-40) REVERT: L 12 LYS cc_start: 0.8061 (ptmm) cc_final: 0.7797 (ptmm) REVERT: L 20 LYS cc_start: 0.8018 (mmmm) cc_final: 0.7708 (mmmm) REVERT: L 48 LYS cc_start: 0.8054 (ttmt) cc_final: 0.7688 (ttmt) REVERT: L 49 GLU cc_start: 0.7756 (pm20) cc_final: 0.7232 (pm20) REVERT: L 71 ARG cc_start: 0.7795 (mtt-85) cc_final: 0.7499 (mtt-85) REVERT: L 81 LYS cc_start: 0.8027 (mtpp) cc_final: 0.7415 (mtpp) REVERT: L 84 ARG cc_start: 0.7347 (mtt180) cc_final: 0.7120 (mtt180) REVERT: L 85 THR cc_start: 0.7883 (t) cc_final: 0.7652 (t) REVERT: L 104 LYS cc_start: 0.6778 (ptmm) cc_final: 0.6414 (ptmm) REVERT: L 105 ARG cc_start: 0.7848 (mtt180) cc_final: 0.7540 (mtt180) REVERT: L 125 ILE cc_start: 0.7714 (tp) cc_final: 0.7497 (tp) REVERT: L 126 VAL cc_start: 0.8147 (p) cc_final: 0.7947 (m) REVERT: L 142 VAL cc_start: 0.7532 (t) cc_final: 0.7080 (p) REVERT: M 15 LEU cc_start: 0.8780 (tp) cc_final: 0.8555 (tp) REVERT: M 21 MET cc_start: 0.8604 (tpp) cc_final: 0.7712 (tpp) REVERT: M 24 LYS cc_start: 0.7328 (tmtt) cc_final: 0.7024 (tptp) REVERT: M 26 ASP cc_start: 0.7891 (p0) cc_final: 0.7583 (p0) REVERT: M 29 MET cc_start: 0.7961 (ttt) cc_final: 0.7616 (ttp) REVERT: M 53 LYS cc_start: 0.8260 (tttt) cc_final: 0.8003 (tttt) REVERT: M 60 GLU cc_start: 0.7379 (pt0) cc_final: 0.6951 (pt0) REVERT: M 77 GLN cc_start: 0.7829 (tp40) cc_final: 0.7239 (tp40) REVERT: M 80 ARG cc_start: 0.8332 (mtm110) cc_final: 0.8017 (mtm110) REVERT: N 4 MET cc_start: 0.7282 (tpp) cc_final: 0.6451 (tpt) REVERT: N 9 LYS cc_start: 0.7737 (mmtm) cc_final: 0.7360 (mmtm) REVERT: N 16 LEU cc_start: 0.8007 (tt) cc_final: 0.7798 (tt) REVERT: N 28 LEU cc_start: 0.8088 (mt) cc_final: 0.7767 (mm) REVERT: N 35 GLU cc_start: 0.7792 (mm-30) cc_final: 0.7199 (mm-30) REVERT: N 36 GLN cc_start: 0.8319 (mm-40) cc_final: 0.7822 (mm-40) REVERT: N 39 LYS cc_start: 0.8186 (mtpt) cc_final: 0.7980 (ttmm) REVERT: N 55 ARG cc_start: 0.8016 (ttp-110) cc_final: 0.7798 (ttp-170) REVERT: N 66 VAL cc_start: 0.8710 (m) cc_final: 0.8497 (p) REVERT: N 99 ARG cc_start: 0.7872 (ttm170) cc_final: 0.7583 (ttm-80) REVERT: N 107 LYS cc_start: 0.7473 (mmmt) cc_final: 0.7179 (mmmm) REVERT: N 109 LYS cc_start: 0.7645 (mmtp) cc_final: 0.7375 (mmtp) REVERT: N 114 ARG cc_start: 0.8065 (mmt180) cc_final: 0.7838 (mmt-90) REVERT: N 122 ILE cc_start: 0.8243 (OUTLIER) cc_final: 0.8022 (mp) REVERT: N 124 ARG cc_start: 0.8070 (mtp180) cc_final: 0.7763 (mtp180) REVERT: N 129 TYR cc_start: 0.7433 (m-80) cc_final: 0.6892 (m-80) REVERT: N 133 ARG cc_start: 0.7992 (mtm110) cc_final: 0.7613 (mtm110) REVERT: N 140 LYS cc_start: 0.7881 (mttm) cc_final: 0.7587 (mttm) REVERT: O 12 MET cc_start: 0.4690 (ppp) cc_final: 0.3977 (ppp) REVERT: P 26 ASN cc_start: 0.8111 (m-40) cc_final: 0.7768 (m-40) REVERT: P 45 THR cc_start: 0.7632 (t) cc_final: 0.7405 (t) REVERT: P 60 MET cc_start: 0.8150 (mtm) cc_final: 0.7896 (mtm) REVERT: P 75 MET cc_start: 0.7789 (tmm) cc_final: 0.7354 (tmm) REVERT: P 98 ARG cc_start: 0.6946 (tmt170) cc_final: 0.6708 (tmt170) REVERT: P 117 ARG cc_start: 0.7876 (mmm-85) cc_final: 0.7508 (tpp80) REVERT: P 140 THR cc_start: 0.7786 (p) cc_final: 0.7358 (p) REVERT: P 142 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.7125 (ttt180) REVERT: P 146 ARG cc_start: 0.8098 (ttt-90) cc_final: 0.7878 (ttt-90) REVERT: P 147 ARG cc_start: 0.8442 (mtm-85) cc_final: 0.8125 (mtp180) REVERT: Q 24 GLN cc_start: 0.7344 (pm20) cc_final: 0.6883 (pm20) REVERT: Q 25 LEU cc_start: 0.8395 (mt) cc_final: 0.7966 (mt) REVERT: Q 40 ARG cc_start: 0.8491 (tpp-160) cc_final: 0.8085 (tpp-160) REVERT: Q 41 GLN cc_start: 0.8236 (mp10) cc_final: 0.7832 (mp10) REVERT: Q 72 LYS cc_start: 0.8001 (mmtt) cc_final: 0.7558 (mmtt) REVERT: Q 77 LYS cc_start: 0.8266 (mtpt) cc_final: 0.7512 (mtpp) REVERT: Q 82 ASP cc_start: 0.8061 (p0) cc_final: 0.7666 (p0) REVERT: Q 86 LEU cc_start: 0.7845 (mp) cc_final: 0.7603 (mt) REVERT: Q 89 MET cc_start: 0.8424 (mtm) cc_final: 0.8070 (mtp) REVERT: Q 93 MET cc_start: 0.7775 (tpt) cc_final: 0.7459 (tpp) REVERT: Q 100 LYS cc_start: 0.7335 (ttpt) cc_final: 0.7129 (tttp) REVERT: Q 111 MET cc_start: 0.8072 (ptt) cc_final: 0.7815 (ptp) REVERT: Q 127 LYS cc_start: 0.8332 (ttmm) cc_final: 0.7970 (ttmm) REVERT: R 11 GLN cc_start: 0.7626 (tt0) cc_final: 0.7354 (tt0) REVERT: R 13 PHE cc_start: 0.8280 (p90) cc_final: 0.7995 (p90) REVERT: R 33 LYS cc_start: 0.7790 (mmtp) cc_final: 0.7506 (mmtm) REVERT: R 45 ARG cc_start: 0.7837 (mmm-85) cc_final: 0.7556 (mtp85) REVERT: R 48 GLN cc_start: 0.8262 (tt0) cc_final: 0.7927 (tt0) REVERT: R 71 ARG cc_start: 0.7272 (ptt-90) cc_final: 0.7019 (ptt-90) REVERT: R 82 TYR cc_start: 0.8390 (m-80) cc_final: 0.8118 (m-10) REVERT: S 7 LYS cc_start: 0.7974 (ptpt) cc_final: 0.7733 (ptpt) REVERT: S 11 LYS cc_start: 0.8450 (tppt) cc_final: 0.7982 (tppt) REVERT: S 26 ASN cc_start: 0.7815 (m110) cc_final: 0.7595 (m-40) REVERT: S 47 ARG cc_start: 0.8252 (tmm160) cc_final: 0.7813 (ttp-170) REVERT: S 58 MET cc_start: 0.8571 (mmp) cc_final: 0.8369 (tpp) REVERT: S 60 ARG cc_start: 0.8204 (ptm160) cc_final: 0.7574 (ptm160) REVERT: S 67 ARG cc_start: 0.7992 (ttp-170) cc_final: 0.7444 (ttp-170) REVERT: S 77 GLU cc_start: 0.7757 (OUTLIER) cc_final: 0.7304 (pp20) REVERT: S 103 LYS cc_start: 0.7057 (tppp) cc_final: 0.6635 (tppp) REVERT: T 8 LYS cc_start: 0.8727 (tptm) cc_final: 0.8166 (tptm) REVERT: T 12 ILE cc_start: 0.7299 (mm) cc_final: 0.6977 (mm) REVERT: T 23 ARG cc_start: 0.8631 (mtm180) cc_final: 0.8098 (mtm110) REVERT: T 24 ARG cc_start: 0.7710 (ttm110) cc_final: 0.7174 (mtp85) REVERT: T 38 ARG cc_start: 0.7903 (mtm110) cc_final: 0.7612 (mtm110) REVERT: T 46 ARG cc_start: 0.8701 (ttm110) cc_final: 0.8042 (mtp-110) REVERT: T 54 LYS cc_start: 0.8044 (mttm) cc_final: 0.7765 (mttm) REVERT: T 66 ARG cc_start: 0.7701 (ttm110) cc_final: 0.7421 (ttm110) REVERT: T 74 PRO cc_start: 0.8152 (Cg_endo) cc_final: 0.7887 (Cg_exo) REVERT: T 77 TYR cc_start: 0.8466 (m-80) cc_final: 0.8053 (m-80) REVERT: T 94 LYS cc_start: 0.8601 (ptpp) cc_final: 0.8262 (ptpp) REVERT: T 107 LEU cc_start: 0.7874 (tp) cc_final: 0.7655 (tp) REVERT: T 110 ASP cc_start: 0.7613 (t70) cc_final: 0.7335 (t70) REVERT: T 112 GLU cc_start: 0.7742 (tp30) cc_final: 0.7104 (tp30) REVERT: T 116 LYS cc_start: 0.8562 (tppp) cc_final: 0.8056 (tppp) REVERT: T 118 ARG cc_start: 0.8467 (mmm-85) cc_final: 0.8255 (mmm-85) REVERT: T 134 GLN cc_start: 0.8221 (mp10) cc_final: 0.7673 (mp10) REVERT: U 41 LYS cc_start: 0.8159 (tttt) cc_final: 0.7599 (tttt) REVERT: U 50 GLU cc_start: 0.8152 (mt-10) cc_final: 0.7919 (mm-30) REVERT: U 53 PHE cc_start: 0.8789 (t80) cc_final: 0.8473 (t80) REVERT: U 55 THR cc_start: 0.8294 (p) cc_final: 0.7984 (t) REVERT: U 64 LEU cc_start: 0.8589 (mp) cc_final: 0.8184 (mp) REVERT: U 65 TYR cc_start: 0.9017 (t80) cc_final: 0.8286 (t80) REVERT: U 82 ARG cc_start: 0.7957 (ttp80) cc_final: 0.7684 (ttp-170) REVERT: U 112 MET cc_start: 0.7400 (mtp) cc_final: 0.7200 (mtp) REVERT: U 113 VAL cc_start: 0.8315 (p) cc_final: 0.8043 (m) REVERT: U 129 ARG cc_start: 0.8035 (ttm-80) cc_final: 0.7140 (ttm-80) REVERT: U 133 ARG cc_start: 0.8302 (tpp80) cc_final: 0.7606 (tpp80) REVERT: U 137 GLN cc_start: 0.8181 (pt0) cc_final: 0.7499 (pm20) REVERT: V 21 ARG cc_start: 0.7659 (OUTLIER) cc_final: 0.7340 (ptp-110) REVERT: V 28 ASN cc_start: 0.7485 (t0) cc_final: 0.6846 (t0) REVERT: V 46 LYS cc_start: 0.8164 (mtpt) cc_final: 0.7914 (mppt) REVERT: V 61 LEU cc_start: 0.8296 (mt) cc_final: 0.7950 (mp) REVERT: V 111 GLU cc_start: 0.6958 (tp30) cc_final: 0.6422 (tp30) REVERT: V 112 VAL cc_start: 0.7549 (p) cc_final: 0.7044 (m) REVERT: W 13 SER cc_start: 0.8596 (m) cc_final: 0.8355 (m) REVERT: W 14 ILE cc_start: 0.8211 (mt) cc_final: 0.7575 (tt) REVERT: W 20 ARG cc_start: 0.8086 (tpt90) cc_final: 0.7175 (tpt90) REVERT: W 27 ILE cc_start: 0.8041 (mt) cc_final: 0.7809 (mp) REVERT: W 64 ASN cc_start: 0.8218 (m-40) cc_final: 0.7860 (m-40) REVERT: W 88 LYS cc_start: 0.7588 (ttpp) cc_final: 0.7153 (ttpp) REVERT: W 92 ASN cc_start: 0.8208 (t0) cc_final: 0.7961 (t0) REVERT: W 126 LEU cc_start: 0.8704 (mt) cc_final: 0.8203 (mm) REVERT: X 8 ARG cc_start: 0.7643 (mtp180) cc_final: 0.7420 (mtp85) REVERT: X 15 SER cc_start: 0.7893 (m) cc_final: 0.7587 (p) REVERT: X 17 ARG cc_start: 0.8304 (tpp-160) cc_final: 0.7898 (tpm170) REVERT: X 24 ASP cc_start: 0.7544 (t0) cc_final: 0.6441 (t0) REVERT: X 26 GLN cc_start: 0.6926 (mp10) cc_final: 0.5726 (mp10) REVERT: X 50 ILE cc_start: 0.8354 (mm) cc_final: 0.8075 (mm) REVERT: X 60 LYS cc_start: 0.8095 (mmtm) cc_final: 0.7706 (tppt) REVERT: X 66 ILE cc_start: 0.8403 (mm) cc_final: 0.8095 (mm) REVERT: X 82 THR cc_start: 0.8632 (OUTLIER) cc_final: 0.8319 (p) REVERT: X 91 LEU cc_start: 0.7970 (tp) cc_final: 0.7636 (tp) REVERT: X 93 PHE cc_start: 0.8713 (m-80) cc_final: 0.8485 (m-80) REVERT: X 94 ILE cc_start: 0.7944 (mt) cc_final: 0.7565 (tp) REVERT: X 97 ASN cc_start: 0.8441 (t0) cc_final: 0.7664 (t0) REVERT: X 107 ARG cc_start: 0.8205 (mtp180) cc_final: 0.7977 (mmm-85) REVERT: X 119 ARG cc_start: 0.8200 (mtt-85) cc_final: 0.7771 (mtt-85) REVERT: X 127 ASN cc_start: 0.8593 (t0) cc_final: 0.8314 (t0) REVERT: X 135 LYS cc_start: 0.8297 (mttt) cc_final: 0.7824 (mmmm) REVERT: X 138 LYS cc_start: 0.8414 (mttp) cc_final: 0.7942 (mmmt) REVERT: Y 13 MET cc_start: 0.7334 (ttm) cc_final: 0.7107 (ttm) REVERT: Y 14 THR cc_start: 0.7877 (p) cc_final: 0.7326 (p) REVERT: Y 16 ARG cc_start: 0.7396 (mtm-85) cc_final: 0.6835 (mtm-85) REVERT: Y 38 THR cc_start: 0.7511 (p) cc_final: 0.7136 (m) REVERT: Y 42 GLU cc_start: 0.7785 (pt0) cc_final: 0.7375 (pt0) REVERT: Y 53 ASP cc_start: 0.8274 (t0) cc_final: 0.8065 (t0) REVERT: Y 56 PHE cc_start: 0.8141 (m-80) cc_final: 0.7868 (m-80) REVERT: Y 68 LYS cc_start: 0.7894 (mtpt) cc_final: 0.7530 (mtpt) REVERT: Y 76 TYR cc_start: 0.7599 (m-80) cc_final: 0.7117 (m-80) REVERT: Y 83 LYS cc_start: 0.8138 (mttm) cc_final: 0.7890 (mtpt) REVERT: Y 84 LYS cc_start: 0.7990 (ttmt) cc_final: 0.7682 (ttmt) REVERT: Y 85 ASN cc_start: 0.7946 (m-40) cc_final: 0.7431 (m-40) REVERT: Y 88 LYS cc_start: 0.7786 (mmtm) cc_final: 0.7542 (mmtm) REVERT: Y 94 HIS cc_start: 0.8435 (m90) cc_final: 0.8077 (m170) REVERT: Y 97 TYR cc_start: 0.8345 (t80) cc_final: 0.7803 (t80) REVERT: Y 105 LYS cc_start: 0.8543 (mmmt) cc_final: 0.8273 (mmmt) REVERT: Z 7 GLU cc_start: 0.7422 (pm20) cc_final: 0.7092 (pm20) REVERT: Z 15 ARG cc_start: 0.8455 (mtm180) cc_final: 0.8059 (mtm180) REVERT: Z 16 LYS cc_start: 0.8160 (mtpp) cc_final: 0.7175 (mtpp) REVERT: Z 21 ASN cc_start: 0.7384 (m-40) cc_final: 0.7044 (t0) REVERT: Z 41 LYS cc_start: 0.7921 (ttpt) cc_final: 0.7696 (ttpt) REVERT: Z 55 ILE cc_start: 0.8441 (mp) cc_final: 0.8149 (mp) REVERT: Z 71 ARG cc_start: 0.7825 (ptm-80) cc_final: 0.7474 (ptm-80) REVERT: b 18 LYS cc_start: 0.8272 (ttpp) cc_final: 0.7871 (ttpp) REVERT: b 33 MET cc_start: 0.7565 (ptt) cc_final: 0.7323 (ptt) REVERT: b 36 LYS cc_start: 0.7565 (tptt) cc_final: 0.7181 (tptt) REVERT: b 47 PHE cc_start: 0.8288 (t80) cc_final: 0.7984 (t80) REVERT: c 12 LYS cc_start: 0.8247 (ptmm) cc_final: 0.7891 (ptmt) REVERT: c 26 CYS cc_start: 0.7954 (m) cc_final: 0.7296 (m) REVERT: c 37 LYS cc_start: 0.8309 (mtmt) cc_final: 0.7671 (mtmt) REVERT: c 38 LYS cc_start: 0.7809 (tptm) cc_final: 0.7569 (tttm) REVERT: c 51 ARG cc_start: 0.7917 (ttt-90) cc_final: 0.7218 (ttt-90) REVERT: c 62 TYR cc_start: 0.7456 (t80) cc_final: 0.7252 (t80) REVERT: c 73 TYR cc_start: 0.7983 (m-80) cc_final: 0.7777 (m-80) REVERT: c 92 ARG cc_start: 0.8255 (mtt180) cc_final: 0.7880 (mtt180) REVERT: c 96 THR cc_start: 0.8302 (m) cc_final: 0.8040 (t) REVERT: d 16 LYS cc_start: 0.8107 (ttpt) cc_final: 0.7840 (ttpt) REVERT: d 20 ARG cc_start: 0.8574 (mtt-85) cc_final: 0.7813 (mtp-110) REVERT: d 27 CYS cc_start: 0.7865 (t) cc_final: 0.7350 (t) REVERT: d 31 ARG cc_start: 0.8202 (ptm160) cc_final: 0.7833 (ptm160) REVERT: d 34 PHE cc_start: 0.8217 (m-80) cc_final: 0.7931 (m-80) REVERT: e 15 GLN cc_start: 0.8491 (OUTLIER) cc_final: 0.8047 (pm20) REVERT: e 25 LYS cc_start: 0.7133 (pptt) cc_final: 0.6902 (pptt) REVERT: e 33 LYS cc_start: 0.8296 (tttt) cc_final: 0.8002 (tttt) REVERT: f 39 CYS cc_start: 0.7876 (t) cc_final: 0.7308 (t) REVERT: j 29 ASP cc_start: 0.7725 (m-30) cc_final: 0.7244 (t0) REVERT: j 30 MET cc_start: 0.7682 (tmm) cc_final: 0.7470 (tmm) REVERT: j 56 GLN cc_start: 0.8082 (tm-30) cc_final: 0.7782 (tm-30) REVERT: j 57 ARG cc_start: 0.7622 (ttm-80) cc_final: 0.7068 (ttm110) REVERT: j 62 HIS cc_start: 0.6900 (OUTLIER) cc_final: 0.6344 (t-90) REVERT: j 77 PHE cc_start: 0.7585 (m-80) cc_final: 0.7263 (m-80) REVERT: j 90 TRP cc_start: 0.7662 (m100) cc_final: 0.7173 (m-90) REVERT: j 100 ARG cc_start: 0.8042 (ttm110) cc_final: 0.7718 (mtp85) REVERT: j 106 LYS cc_start: 0.7591 (mttt) cc_final: 0.7078 (mttt) REVERT: j 121 VAL cc_start: 0.8210 (m) cc_final: 0.7973 (p) REVERT: j 125 ARG cc_start: 0.7863 (mtt-85) cc_final: 0.6754 (mtt-85) REVERT: j 159 ASN cc_start: 0.6389 (p0) cc_final: 0.5445 (t0) REVERT: j 166 VAL cc_start: 0.7463 (m) cc_final: 0.7208 (p) REVERT: j 181 ASN cc_start: 0.7926 (t0) cc_final: 0.7643 (t0) REVERT: j 212 LYS cc_start: 0.7745 (tttm) cc_final: 0.7488 (tttm) REVERT: j 213 ASP cc_start: 0.8045 (p0) cc_final: 0.7328 (p0) REVERT: j 215 GLN cc_start: 0.7556 (mp-120) cc_final: 0.7164 (mp-120) REVERT: j 220 ASP cc_start: 0.7113 (p0) cc_final: 0.6472 (p0) REVERT: j 222 ASN cc_start: 0.8344 (p0) cc_final: 0.8075 (p0) REVERT: j 234 ASP cc_start: 0.6987 (t70) cc_final: 0.6758 (t70) REVERT: j 268 ASP cc_start: 0.7109 (t0) cc_final: 0.6897 (t0) REVERT: j 269 GLU cc_start: 0.7859 (tp30) cc_final: 0.7286 (tp30) REVERT: j 285 GLN cc_start: 0.7049 (mm110) cc_final: 0.6672 (mm110) REVERT: j 299 PHE cc_start: 0.8295 (m-80) cc_final: 0.7568 (m-80) REVERT: j 304 ASP cc_start: 0.8004 (p0) cc_final: 0.7720 (p0) outliers start: 129 outliers final: 73 residues processed: 1902 average time/residue: 0.9335 time to fit residues: 2796.6925 Evaluate side-chains 1898 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 1806 time to evaluate : 4.599 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 772 VAL Chi-restraints excluded: chain 1 residue 843 GLN Chi-restraints excluded: chain 1 residue 850 LEU Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 922 HIS Chi-restraints excluded: chain 1 residue 953 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1198 PHE Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 84 TYR Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 106 TYR Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 177 GLN Chi-restraints excluded: chain D residue 116 THR Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain E residue 141 THR Chi-restraints excluded: chain E residue 236 ILE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain G residue 21 GLU Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 102 LEU Chi-restraints excluded: chain K residue 114 ASN Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain N residue 116 ILE Chi-restraints excluded: chain N residue 122 ILE Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain P residue 142 ARG Chi-restraints excluded: chain Q residue 65 LYS Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain R residue 70 VAL Chi-restraints excluded: chain R residue 120 LEU Chi-restraints excluded: chain S residue 45 LYS Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain S residue 61 ILE Chi-restraints excluded: chain S residue 77 GLU Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 50 ILE Chi-restraints excluded: chain T residue 99 LEU Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 122 LYS Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 98 GLU Chi-restraints excluded: chain a residue 57 LYS Chi-restraints excluded: chain a residue 64 ASN Chi-restraints excluded: chain a residue 66 LYS Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 68 ILE Chi-restraints excluded: chain b residue 6 ASP Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 15 GLN Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 74 ASP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain j residue 305 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 356 optimal weight: 0.9990 chunk 198 optimal weight: 1.9990 chunk 533 optimal weight: 2.9990 chunk 436 optimal weight: 0.9980 chunk 176 optimal weight: 1.9990 chunk 642 optimal weight: 0.5980 chunk 693 optimal weight: 8.9990 chunk 572 optimal weight: 2.9990 chunk 636 optimal weight: 4.9990 chunk 218 optimal weight: 2.9990 chunk 515 optimal weight: 1.9990 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 639 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 756 ASN 1 843 GLN 11081 GLN H 25 GLN H 91 HIS K 74 ASN K 114 ASN K 148 ASN ** K 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 44 HIS N 62 GLN N 90 HIS N 105 ASN U 105 GLN V 81 GLN e 37 GLN f 26 ASN j 237 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7531 moved from start: 0.2232 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 86093 Z= 0.332 Angle : 0.649 11.288 124517 Z= 0.334 Chirality : 0.043 0.332 15341 Planarity : 0.005 0.112 9366 Dihedral : 22.716 178.364 33196 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 8.67 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.75 % Favored : 95.16 % Rotamer: Outliers : 3.70 % Allowed : 16.20 % Favored : 80.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: -0.82 (0.11), residues: 5434 helix: 0.72 (0.13), residues: 1665 sheet: -0.35 (0.15), residues: 1058 loop : -1.44 (0.11), residues: 2711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP j 132 HIS 0.014 0.002 HIS J 156 PHE 0.025 0.002 PHE 1 808 TYR 0.021 0.002 TYR M 78 ARG 0.008 0.001 ARG W 118 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2075 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 1899 time to evaluate : 4.646 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: 1 609 LYS cc_start: 0.8677 (tttt) cc_final: 0.8207 (mptt) REVERT: 1 628 LYS cc_start: 0.7869 (pttm) cc_final: 0.7659 (pttm) REVERT: 1 642 THR cc_start: 0.7940 (p) cc_final: 0.7538 (p) REVERT: 1 681 GLN cc_start: 0.5657 (pp30) cc_final: 0.5362 (pp30) REVERT: 1 698 MET cc_start: 0.6880 (ttm) cc_final: 0.6281 (ttm) REVERT: 1 728 ASP cc_start: 0.6540 (t0) cc_final: 0.6287 (t0) REVERT: 1 739 GLU cc_start: 0.7855 (pp20) cc_final: 0.7385 (pp20) REVERT: 1 742 ASN cc_start: 0.8091 (m-40) cc_final: 0.7670 (m-40) REVERT: 1 789 GLU cc_start: 0.8433 (tm-30) cc_final: 0.8189 (tm-30) REVERT: 1 808 PHE cc_start: 0.6825 (p90) cc_final: 0.6137 (p90) REVERT: 1 831 MET cc_start: 0.7973 (tpp) cc_final: 0.7752 (tpp) REVERT: 1 834 LEU cc_start: 0.8487 (mt) cc_final: 0.8222 (mt) REVERT: 1 862 GLU cc_start: 0.7140 (tp30) cc_final: 0.6535 (tm-30) REVERT: 1 864 LYS cc_start: 0.6305 (tptt) cc_final: 0.5485 (tptt) REVERT: 1 877 LEU cc_start: 0.6955 (OUTLIER) cc_final: 0.6672 (tt) REVERT: 1 884 GLU cc_start: 0.6886 (pt0) cc_final: 0.6442 (pt0) REVERT: 1 886 ASP cc_start: 0.7874 (t0) cc_final: 0.7456 (t70) REVERT: 1 889 ILE cc_start: 0.7551 (mp) cc_final: 0.7300 (tp) REVERT: 1 894 GLU cc_start: 0.8209 (tt0) cc_final: 0.7989 (tp30) REVERT: 1 910 MET cc_start: 0.7323 (OUTLIER) cc_final: 0.5861 (tmm) REVERT: 1 923 LYS cc_start: 0.7645 (mmtt) cc_final: 0.7128 (mmtt) REVERT: 1 936 LYS cc_start: 0.8014 (mttm) cc_final: 0.7747 (mttm) REVERT: 1 940 LYS cc_start: 0.7830 (mmmt) cc_final: 0.7379 (mtmm) REVERT: 1 975 LYS cc_start: 0.7419 (ptpp) cc_final: 0.7018 (ptpp) REVERT: 1 979 LYS cc_start: 0.7736 (mptt) cc_final: 0.6838 (mttt) REVERT: 1 992 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7432 (mt-10) REVERT: 1 997 PHE cc_start: 0.7848 (t80) cc_final: 0.7280 (t80) REVERT: 1 1016 LYS cc_start: 0.8132 (pttp) cc_final: 0.7742 (ptmm) REVERT: 1 1040 ARG cc_start: 0.7554 (OUTLIER) cc_final: 0.7189 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7099 (m-30) cc_final: 0.6838 (m-30) REVERT: 1 1047 GLU cc_start: 0.7648 (pp20) cc_final: 0.7301 (pp20) REVERT: 1 1055 ARG cc_start: 0.8125 (mtp-110) cc_final: 0.7047 (mtp-110) REVERT: 1 1067 ASP cc_start: 0.8015 (m-30) cc_final: 0.7697 (m-30) REVERT: 1 1080 LYS cc_start: 0.7633 (tmtt) cc_final: 0.7371 (ttmm) REVERT: 1 1081 GLN cc_start: 0.7729 (mt0) cc_final: 0.7453 (mm-40) REVERT: 1 1085 LYS cc_start: 0.8415 (ttmm) cc_final: 0.8061 (tppt) REVERT: 1 1118 GLN cc_start: 0.5976 (pp30) cc_final: 0.5600 (tm-30) REVERT: 1 1121 GLN cc_start: 0.7247 (mp10) cc_final: 0.6754 (mp10) REVERT: 1 1125 MET cc_start: 0.7037 (mmm) cc_final: 0.6762 (tpp) REVERT: 1 1155 GLN cc_start: 0.7299 (mp10) cc_final: 0.6793 (mp10) REVERT: 1 1164 ILE cc_start: 0.7827 (pt) cc_final: 0.7138 (mm) REVERT: 1 1171 MET cc_start: 0.7681 (tpp) cc_final: 0.7187 (tpt) REVERT: 1 1188 ARG cc_start: 0.8145 (tpm170) cc_final: 0.7706 (tpp-160) REVERT: 1 1192 ASP cc_start: 0.7544 (m-30) cc_final: 0.6796 (m-30) REVERT: 1 1198 PHE cc_start: 0.7750 (OUTLIER) cc_final: 0.6995 (t80) REVERT: 1 1201 GLU cc_start: 0.7530 (tt0) cc_final: 0.6764 (mp0) REVERT: 1 1206 ASP cc_start: 0.7711 (t0) cc_final: 0.6729 (t0) REVERT: 1 1215 LYS cc_start: 0.8749 (pptt) cc_final: 0.8287 (pttp) REVERT: 4 44 ASN cc_start: 0.7772 (p0) cc_final: 0.7429 (p0) REVERT: B 8 LEU cc_start: 0.8007 (mt) cc_final: 0.7763 (mm) REVERT: B 11 LYS cc_start: 0.7942 (mttt) cc_final: 0.7617 (mptt) REVERT: B 29 ASN cc_start: 0.7922 (m110) cc_final: 0.7426 (m110) REVERT: B 33 GLN cc_start: 0.7012 (mp10) cc_final: 0.6578 (mp10) REVERT: B 69 GLU cc_start: 0.7633 (mp0) cc_final: 0.7203 (mp0) REVERT: B 74 VAL cc_start: 0.7797 (t) cc_final: 0.7417 (p) REVERT: B 85 ARG cc_start: 0.8074 (ttt-90) cc_final: 0.7405 (ttt-90) REVERT: B 110 ASN cc_start: 0.8147 (t0) cc_final: 0.7829 (t0) REVERT: B 113 GLN cc_start: 0.7940 (mt0) cc_final: 0.7546 (mt0) REVERT: B 126 ASP cc_start: 0.7856 (t0) cc_final: 0.7632 (t0) REVERT: B 128 ARG cc_start: 0.8750 (ttm-80) cc_final: 0.8456 (ttm-80) REVERT: B 149 ASN cc_start: 0.8375 (t0) cc_final: 0.7890 (t0) REVERT: B 177 MET cc_start: 0.8125 (tpp) cc_final: 0.7634 (mmm) REVERT: B 183 LEU cc_start: 0.8117 (mt) cc_final: 0.7883 (tp) REVERT: B 185 MET cc_start: 0.8045 (mmt) cc_final: 0.7693 (mmt) REVERT: B 191 ARG cc_start: 0.7413 (mtt-85) cc_final: 0.7085 (mtt90) REVERT: B 198 MET cc_start: 0.7839 (ptm) cc_final: 0.7522 (ptm) REVERT: B 200 ASP cc_start: 0.7514 (m-30) cc_final: 0.6991 (m-30) REVERT: C 51 ARG cc_start: 0.7515 (mmm-85) cc_final: 0.7172 (tpp80) REVERT: C 94 LYS cc_start: 0.7943 (tttm) cc_final: 0.7591 (tppt) REVERT: C 103 MET cc_start: 0.7627 (tmm) cc_final: 0.7015 (tmm) REVERT: C 110 MET cc_start: 0.7778 (tpp) cc_final: 0.7360 (tpp) REVERT: C 113 MET cc_start: 0.8148 (mtp) cc_final: 0.7915 (mtp) REVERT: C 118 GLN cc_start: 0.8572 (pt0) cc_final: 0.8232 (pt0) REVERT: C 139 CYS cc_start: 0.8560 (t) cc_final: 0.8135 (t) REVERT: C 150 ILE cc_start: 0.8078 (mp) cc_final: 0.7799 (mp) REVERT: C 166 LYS cc_start: 0.7668 (ttpt) cc_final: 0.7458 (ttmt) REVERT: C 167 LYS cc_start: 0.7731 (tptp) cc_final: 0.7439 (tppt) REVERT: C 168 MET cc_start: 0.7618 (ptm) cc_final: 0.7299 (ptp) REVERT: C 174 ARG cc_start: 0.8449 (tmm-80) cc_final: 0.7772 (tmm-80) REVERT: C 175 GLU cc_start: 0.7902 (tt0) cc_final: 0.7433 (tt0) REVERT: C 186 ASN cc_start: 0.8412 (m110) cc_final: 0.7745 (m-40) REVERT: C 187 LYS cc_start: 0.8108 (mmtp) cc_final: 0.7623 (mmtp) REVERT: C 191 ASP cc_start: 0.8093 (t70) cc_final: 0.6924 (t0) REVERT: C 195 LYS cc_start: 0.7820 (ttmt) cc_final: 0.7558 (mmtp) REVERT: C 199 LYS cc_start: 0.8507 (tptt) cc_final: 0.8294 (tptt) REVERT: C 214 LYS cc_start: 0.8146 (mmmm) cc_final: 0.7525 (mmmt) REVERT: C 218 LEU cc_start: 0.8050 (mt) cc_final: 0.7692 (mt) REVERT: C 219 LYS cc_start: 0.7773 (mttm) cc_final: 0.7286 (mmmm) REVERT: C 228 LEU cc_start: 0.8058 (tp) cc_final: 0.7796 (tp) REVERT: C 229 MET cc_start: 0.7971 (tpp) cc_final: 0.7682 (tpp) REVERT: D 71 LYS cc_start: 0.8173 (ttpp) cc_final: 0.7942 (ttpp) REVERT: D 73 MET cc_start: 0.8482 (mtt) cc_final: 0.8153 (mtt) REVERT: D 84 PHE cc_start: 0.7741 (m-80) cc_final: 0.7532 (m-10) REVERT: D 89 LYS cc_start: 0.8549 (mttm) cc_final: 0.8345 (mttm) REVERT: D 92 GLU cc_start: 0.7454 (mp0) cc_final: 0.6871 (mp0) REVERT: D 121 ARG cc_start: 0.7126 (ttm-80) cc_final: 0.6612 (ttm-80) REVERT: D 166 ARG cc_start: 0.8513 (ttt90) cc_final: 0.8311 (ttt-90) REVERT: D 167 ARG cc_start: 0.8089 (mtt180) cc_final: 0.7748 (mpt-90) REVERT: D 212 LYS cc_start: 0.7887 (mmtp) cc_final: 0.7546 (mmmm) REVERT: D 213 LEU cc_start: 0.8363 (mt) cc_final: 0.8122 (mt) REVERT: D 215 MET cc_start: 0.8340 (mtt) cc_final: 0.8064 (mtm) REVERT: D 227 ARG cc_start: 0.7474 (ttt90) cc_final: 0.7116 (ttt90) REVERT: D 246 LYS cc_start: 0.8314 (tptm) cc_final: 0.8022 (tptm) REVERT: D 250 TYR cc_start: 0.7909 (t80) cc_final: 0.7379 (t80) REVERT: D 272 HIS cc_start: 0.8279 (t70) cc_final: 0.7673 (t70) REVERT: E 64 ILE cc_start: 0.8118 (mt) cc_final: 0.7808 (mp) REVERT: E 66 MET cc_start: 0.7934 (mmm) cc_final: 0.7496 (mmm) REVERT: E 73 ASP cc_start: 0.8001 (m-30) cc_final: 0.7760 (m-30) REVERT: E 79 ASP cc_start: 0.7253 (t0) cc_final: 0.6872 (t0) REVERT: E 100 ARG cc_start: 0.8549 (ttm110) cc_final: 0.8267 (ttm-80) REVERT: E 128 LYS cc_start: 0.8045 (ptpp) cc_final: 0.7774 (ptpp) REVERT: E 129 ILE cc_start: 0.8614 (OUTLIER) cc_final: 0.8188 (mp) REVERT: E 146 THR cc_start: 0.8078 (m) cc_final: 0.7421 (p) REVERT: E 148 ARG cc_start: 0.8248 (mtm180) cc_final: 0.7913 (mtm180) REVERT: E 151 ASP cc_start: 0.7630 (t0) cc_final: 0.7394 (t0) REVERT: E 153 LEU cc_start: 0.7686 (mt) cc_final: 0.7176 (mt) REVERT: E 156 VAL cc_start: 0.8073 (t) cc_final: 0.7752 (p) REVERT: E 168 LYS cc_start: 0.7880 (mmtt) cc_final: 0.7398 (mmtt) REVERT: E 174 LYS cc_start: 0.8180 (mmmm) cc_final: 0.7752 (mmmm) REVERT: E 175 PHE cc_start: 0.8320 (t80) cc_final: 0.8088 (t80) REVERT: E 195 ILE cc_start: 0.8308 (mm) cc_final: 0.8002 (mt) REVERT: E 206 ASP cc_start: 0.7339 (t0) cc_final: 0.7061 (t0) REVERT: E 212 ASP cc_start: 0.7575 (t0) cc_final: 0.7146 (t0) REVERT: E 214 ASN cc_start: 0.8524 (t0) cc_final: 0.8022 (t0) REVERT: E 221 ARG cc_start: 0.7575 (mtt180) cc_final: 0.7369 (mtt-85) REVERT: E 226 PHE cc_start: 0.7890 (t80) cc_final: 0.7295 (t80) REVERT: E 227 VAL cc_start: 0.7815 (t) cc_final: 0.7517 (t) REVERT: E 233 LYS cc_start: 0.8091 (tppp) cc_final: 0.7622 (tppp) REVERT: E 236 ILE cc_start: 0.8657 (OUTLIER) cc_final: 0.8109 (mm) REVERT: E 242 LYS cc_start: 0.8479 (mmpt) cc_final: 0.8108 (mmpt) REVERT: E 248 ILE cc_start: 0.8129 (tp) cc_final: 0.7910 (mm) REVERT: E 252 ARG cc_start: 0.8095 (ttp-170) cc_final: 0.7634 (ttp-170) REVERT: E 254 LYS cc_start: 0.8229 (tttm) cc_final: 0.7869 (tttm) REVERT: F 9 ARG cc_start: 0.8146 (mtp85) cc_final: 0.7941 (mtp180) REVERT: F 48 ILE cc_start: 0.7575 (mt) cc_final: 0.7264 (mp) REVERT: F 62 LYS cc_start: 0.8556 (ttmm) cc_final: 0.8341 (ttmm) REVERT: F 70 THR cc_start: 0.8356 (m) cc_final: 0.8086 (p) REVERT: F 89 GLU cc_start: 0.6860 (mp0) cc_final: 0.6223 (mp0) REVERT: F 94 ARG cc_start: 0.7550 (ptt180) cc_final: 0.7224 (ptt180) REVERT: F 124 ARG cc_start: 0.7972 (mtp85) cc_final: 0.7497 (mtp85) REVERT: F 143 ARG cc_start: 0.7830 (tpt-90) cc_final: 0.7497 (tpt-90) REVERT: F 157 MET cc_start: 0.8101 (mmm) cc_final: 0.7605 (tpp) REVERT: F 166 TYR cc_start: 0.8473 (p90) cc_final: 0.8134 (p90) REVERT: F 201 LYS cc_start: 0.8186 (mttm) cc_final: 0.7922 (mtpp) REVERT: F 212 GLU cc_start: 0.8339 (tp30) cc_final: 0.7922 (tp30) REVERT: G 1 MET cc_start: 0.7475 (tpp) cc_final: 0.7088 (tpp) REVERT: G 13 GLN cc_start: 0.6589 (pt0) cc_final: 0.5859 (pt0) REVERT: G 14 LYS cc_start: 0.7745 (ttmt) cc_final: 0.7384 (ttmm) REVERT: G 25 ARG cc_start: 0.8165 (mmm-85) cc_final: 0.7598 (mmm-85) REVERT: G 31 ARG cc_start: 0.7474 (mtm-85) cc_final: 0.7151 (mtm110) REVERT: G 58 LYS cc_start: 0.8139 (mtmt) cc_final: 0.7575 (pptt) REVERT: G 109 LEU cc_start: 0.7931 (tp) cc_final: 0.7536 (tp) REVERT: G 133 LEU cc_start: 0.7504 (mm) cc_final: 0.6989 (mm) REVERT: G 142 ARG cc_start: 0.7605 (mtt90) cc_final: 0.7196 (mtt90) REVERT: G 147 LEU cc_start: 0.8104 (mt) cc_final: 0.7811 (mp) REVERT: G 150 GLU cc_start: 0.7757 (tm-30) cc_final: 0.7034 (tm-30) REVERT: G 156 TYR cc_start: 0.7614 (m-80) cc_final: 0.7066 (m-80) REVERT: G 178 ARG cc_start: 0.7970 (ttm-80) cc_final: 0.7765 (ttp-170) REVERT: G 179 LEU cc_start: 0.7837 (tt) cc_final: 0.7605 (tt) REVERT: G 185 LEU cc_start: 0.7829 (mm) cc_final: 0.7470 (mm) REVERT: G 188 LYS cc_start: 0.7987 (tttm) cc_final: 0.7607 (mtpp) REVERT: G 192 ILE cc_start: 0.8264 (tp) cc_final: 0.7884 (tp) REVERT: G 200 LYS cc_start: 0.7426 (pttm) cc_final: 0.7035 (pttm) REVERT: G 217 MET cc_start: 0.6562 (ptp) cc_final: 0.6307 (ptp) REVERT: H 49 LYS cc_start: 0.6837 (mmmt) cc_final: 0.6470 (mmtt) REVERT: H 50 GLU cc_start: 0.6976 (pp20) cc_final: 0.6480 (pp20) REVERT: H 58 LYS cc_start: 0.7524 (mmtp) cc_final: 0.7226 (mmtm) REVERT: H 74 LYS cc_start: 0.8230 (tmtt) cc_final: 0.7657 (tmtt) REVERT: H 103 LYS cc_start: 0.7106 (tmmt) cc_final: 0.6711 (tmmt) REVERT: H 126 HIS cc_start: 0.7724 (m-70) cc_final: 0.7336 (m-70) REVERT: H 167 GLU cc_start: 0.7644 (tm-30) cc_final: 0.7226 (tm-30) REVERT: H 171 GLU cc_start: 0.8403 (tp30) cc_final: 0.7922 (tp30) REVERT: H 188 GLU cc_start: 0.6457 (mp0) cc_final: 0.5656 (mp0) REVERT: I 6 ASP cc_start: 0.8140 (p0) cc_final: 0.7807 (p0) REVERT: I 8 TRP cc_start: 0.8415 (p-90) cc_final: 0.7970 (p-90) REVERT: I 17 LYS cc_start: 0.7541 (mttm) cc_final: 0.7079 (mttm) REVERT: I 28 GLU cc_start: 0.7955 (mm-30) cc_final: 0.7679 (mm-30) REVERT: I 53 LYS cc_start: 0.8009 (ptpp) cc_final: 0.7661 (ptpp) REVERT: I 59 ARG cc_start: 0.7643 (mtm-85) cc_final: 0.7040 (mtm110) REVERT: I 75 LYS cc_start: 0.8015 (ttmt) cc_final: 0.7688 (ttmt) REVERT: I 77 ARG cc_start: 0.8227 (ttp80) cc_final: 0.7949 (ttm110) REVERT: I 79 ILE cc_start: 0.7986 (mm) cc_final: 0.7630 (mm) REVERT: I 84 ASN cc_start: 0.7926 (t0) cc_final: 0.7594 (t0) REVERT: I 116 HIS cc_start: 0.7874 (t-90) cc_final: 0.7270 (t70) REVERT: I 119 LEU cc_start: 0.7359 (mm) cc_final: 0.7050 (mp) REVERT: I 121 LEU cc_start: 0.6870 (mt) cc_final: 0.6490 (mt) REVERT: I 124 LYS cc_start: 0.6778 (tptp) cc_final: 0.6501 (tptp) REVERT: I 125 LYS cc_start: 0.8249 (ttmt) cc_final: 0.7772 (ttmt) REVERT: I 143 LYS cc_start: 0.8330 (mmmm) cc_final: 0.8076 (mmmm) REVERT: I 144 LYS cc_start: 0.8186 (mmtm) cc_final: 0.7902 (mmtm) REVERT: I 153 LYS cc_start: 0.8095 (mmtm) cc_final: 0.7840 (mmtp) REVERT: I 154 LYS cc_start: 0.8210 (mppt) cc_final: 0.7748 (mppt) REVERT: I 190 LEU cc_start: 0.8685 (mt) cc_final: 0.8373 (mm) REVERT: I 193 LYS cc_start: 0.7840 (mmtm) cc_final: 0.7466 (mmtm) REVERT: I 199 LEU cc_start: 0.7905 (mt) cc_final: 0.7558 (mt) REVERT: J 7 TRP cc_start: 0.8624 (m-90) cc_final: 0.8409 (m-90) REVERT: J 18 ARG cc_start: 0.8000 (mtt-85) cc_final: 0.7728 (mtt-85) REVERT: J 30 LYS cc_start: 0.7729 (mmtm) cc_final: 0.7401 (mmtm) REVERT: J 35 TYR cc_start: 0.8106 (m-80) cc_final: 0.7772 (m-10) REVERT: J 42 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7652 (mt-10) REVERT: J 58 ARG cc_start: 0.7612 (ttm110) cc_final: 0.7359 (ttm110) REVERT: J 63 LEU cc_start: 0.7829 (mt) cc_final: 0.7409 (mp) REVERT: J 71 LEU cc_start: 0.7881 (mm) cc_final: 0.7581 (mt) REVERT: J 84 ILE cc_start: 0.8563 (tp) cc_final: 0.8245 (tp) REVERT: J 105 PHE cc_start: 0.8390 (m-80) cc_final: 0.7990 (m-80) REVERT: J 106 LEU cc_start: 0.8426 (mt) cc_final: 0.8039 (mm) REVERT: J 129 LEU cc_start: 0.7700 (OUTLIER) cc_final: 0.7385 (mt) REVERT: J 133 ARG cc_start: 0.7974 (mtp-110) cc_final: 0.7645 (mtp85) REVERT: J 150 ARG cc_start: 0.8242 (ttm170) cc_final: 0.7337 (ttm170) REVERT: J 153 SER cc_start: 0.7967 (t) cc_final: 0.7743 (t) REVERT: K 32 ASP cc_start: 0.7719 (t0) cc_final: 0.7515 (t0) REVERT: K 36 GLN cc_start: 0.8092 (tm-30) cc_final: 0.7699 (tm-30) REVERT: K 47 LYS cc_start: 0.8311 (mmtp) cc_final: 0.8085 (mmtp) REVERT: K 59 LYS cc_start: 0.7976 (ptmm) cc_final: 0.7679 (ptmm) REVERT: K 76 MET cc_start: 0.8354 (tpt) cc_final: 0.8022 (tpt) REVERT: K 77 MET cc_start: 0.8195 (ptt) cc_final: 0.7955 (ptt) REVERT: K 78 MET cc_start: 0.6008 (OUTLIER) cc_final: 0.4939 (tmm) REVERT: K 88 MET cc_start: 0.8195 (OUTLIER) cc_final: 0.7972 (ttp) REVERT: K 91 ARG cc_start: 0.8385 (ptt90) cc_final: 0.7964 (ptm-80) REVERT: K 98 GLU cc_start: 0.8005 (tp30) cc_final: 0.7437 (tp30) REVERT: K 149 GLN cc_start: 0.8655 (mt0) cc_final: 0.8358 (mt0) REVERT: K 179 ASN cc_start: 0.7880 (m-40) cc_final: 0.7645 (m-40) REVERT: K 184 SER cc_start: 0.8872 (t) cc_final: 0.8284 (t) REVERT: K 185 SER cc_start: 0.8521 (t) cc_final: 0.8221 (p) REVERT: K 186 ASN cc_start: 0.8612 (m-40) cc_final: 0.8150 (m-40) REVERT: K 193 LYS cc_start: 0.7894 (ttpp) cc_final: 0.7595 (tttm) REVERT: L 12 LYS cc_start: 0.8167 (ptmm) cc_final: 0.7936 (ptmm) REVERT: L 20 LYS cc_start: 0.7908 (mmmm) cc_final: 0.7604 (mmmm) REVERT: L 35 ARG cc_start: 0.8059 (tpp-160) cc_final: 0.7481 (ttt180) REVERT: L 49 GLU cc_start: 0.7892 (pm20) cc_final: 0.7337 (pm20) REVERT: L 71 ARG cc_start: 0.7774 (mtt-85) cc_final: 0.7440 (mtt-85) REVERT: L 73 LEU cc_start: 0.7998 (mt) cc_final: 0.7743 (mt) REVERT: L 81 LYS cc_start: 0.8137 (mtpp) cc_final: 0.7609 (mtpp) REVERT: L 104 LYS cc_start: 0.6622 (ptmm) cc_final: 0.6266 (ptmm) REVERT: L 120 VAL cc_start: 0.7840 (p) cc_final: 0.7608 (p) REVERT: L 121 GLN cc_start: 0.7667 (mm-40) cc_final: 0.7154 (mm-40) REVERT: L 125 ILE cc_start: 0.7656 (tp) cc_final: 0.7434 (tp) REVERT: L 142 VAL cc_start: 0.7575 (t) cc_final: 0.7135 (p) REVERT: M 21 MET cc_start: 0.8542 (tpp) cc_final: 0.7608 (tpp) REVERT: M 24 LYS cc_start: 0.7466 (tmtt) cc_final: 0.7177 (tptp) REVERT: M 26 ASP cc_start: 0.7631 (p0) cc_final: 0.7359 (p0) REVERT: M 29 MET cc_start: 0.8231 (ttt) cc_final: 0.7588 (ttp) REVERT: M 49 MET cc_start: 0.8310 (mmm) cc_final: 0.7706 (mmm) REVERT: M 71 LEU cc_start: 0.8748 (tp) cc_final: 0.8522 (tt) REVERT: M 77 GLN cc_start: 0.7856 (tp40) cc_final: 0.7299 (tp40) REVERT: M 80 ARG cc_start: 0.8356 (mtm110) cc_final: 0.7957 (mtm110) REVERT: N 9 LYS cc_start: 0.7689 (mmtm) cc_final: 0.7326 (mmtm) REVERT: N 20 ARG cc_start: 0.8323 (mtt180) cc_final: 0.7944 (mtt180) REVERT: N 28 LEU cc_start: 0.8171 (mt) cc_final: 0.7836 (mm) REVERT: N 35 GLU cc_start: 0.7809 (mm-30) cc_final: 0.7243 (mm-30) REVERT: N 36 GLN cc_start: 0.8590 (mm-40) cc_final: 0.8148 (mm-40) REVERT: N 39 LYS cc_start: 0.8227 (mtpt) cc_final: 0.7975 (ttmm) REVERT: N 43 LYS cc_start: 0.7859 (mtmt) cc_final: 0.7604 (mtmt) REVERT: N 70 LYS cc_start: 0.7605 (mtmm) cc_final: 0.7270 (mttm) REVERT: N 76 LYS cc_start: 0.7670 (mmmt) cc_final: 0.7321 (mmmt) REVERT: N 107 LYS cc_start: 0.7668 (mmmt) cc_final: 0.7411 (mmmm) REVERT: N 109 LYS cc_start: 0.7643 (mmtp) cc_final: 0.7396 (mmtp) REVERT: N 114 ARG cc_start: 0.8008 (mmt180) cc_final: 0.7797 (mmt-90) REVERT: N 122 ILE cc_start: 0.8165 (OUTLIER) cc_final: 0.7881 (mp) REVERT: N 129 TYR cc_start: 0.7310 (m-10) cc_final: 0.6757 (m-80) REVERT: N 133 ARG cc_start: 0.8035 (mtm110) cc_final: 0.7666 (mtm110) REVERT: N 140 LYS cc_start: 0.7853 (mttm) cc_final: 0.7532 (mttm) REVERT: O 12 MET cc_start: 0.4410 (ppp) cc_final: 0.4126 (ppp) REVERT: P 26 ASN cc_start: 0.8123 (m-40) cc_final: 0.7816 (m-40) REVERT: P 75 MET cc_start: 0.7860 (tmm) cc_final: 0.7286 (tmm) REVERT: P 87 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7487 (mt-10) REVERT: P 98 ARG cc_start: 0.6823 (tmt170) cc_final: 0.6115 (tmt170) REVERT: P 117 ARG cc_start: 0.7833 (mmm-85) cc_final: 0.7530 (tpp80) REVERT: P 140 THR cc_start: 0.7836 (p) cc_final: 0.7374 (p) REVERT: P 147 ARG cc_start: 0.8417 (mtm-85) cc_final: 0.8125 (mtp180) REVERT: Q 24 GLN cc_start: 0.7293 (pm20) cc_final: 0.6916 (pm20) REVERT: Q 25 LEU cc_start: 0.8393 (mt) cc_final: 0.7981 (mt) REVERT: Q 41 GLN cc_start: 0.8206 (mp10) cc_final: 0.7685 (mp10) REVERT: Q 66 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7427 (mt-10) REVERT: Q 70 MET cc_start: 0.8556 (tmm) cc_final: 0.8112 (tmm) REVERT: Q 72 LYS cc_start: 0.7949 (mmtt) cc_final: 0.7438 (mmtt) REVERT: Q 77 LYS cc_start: 0.8386 (mtpt) cc_final: 0.8131 (mtmm) REVERT: Q 82 ASP cc_start: 0.8094 (p0) cc_final: 0.7607 (p0) REVERT: Q 93 MET cc_start: 0.8079 (tpt) cc_final: 0.7689 (tpp) REVERT: Q 100 LYS cc_start: 0.7359 (ttpt) cc_final: 0.7124 (tttp) REVERT: Q 127 LYS cc_start: 0.8439 (ttmm) cc_final: 0.8087 (ttmm) REVERT: R 45 ARG cc_start: 0.7837 (mmm-85) cc_final: 0.7516 (mmm-85) REVERT: R 48 GLN cc_start: 0.8281 (tt0) cc_final: 0.8016 (tt0) REVERT: R 50 LYS cc_start: 0.8551 (mmtt) cc_final: 0.8258 (mmtp) REVERT: R 71 ARG cc_start: 0.7298 (ptt-90) cc_final: 0.6889 (ptt-90) REVERT: R 82 TYR cc_start: 0.8423 (m-80) cc_final: 0.8056 (m-10) REVERT: R 131 LYS cc_start: 0.8600 (mppt) cc_final: 0.8320 (mmtm) REVERT: S 7 LYS cc_start: 0.8263 (ptpt) cc_final: 0.8009 (ptpt) REVERT: S 11 LYS cc_start: 0.8277 (tppt) cc_final: 0.7837 (tppt) REVERT: S 26 ASN cc_start: 0.7910 (m110) cc_final: 0.7651 (m-40) REVERT: S 47 ARG cc_start: 0.8335 (tmm160) cc_final: 0.7939 (ttp-170) REVERT: S 53 TYR cc_start: 0.8466 (t80) cc_final: 0.8263 (t80) REVERT: S 57 LEU cc_start: 0.8620 (mt) cc_final: 0.8190 (mm) REVERT: S 60 ARG cc_start: 0.8162 (ptm160) cc_final: 0.7580 (ptm160) REVERT: S 67 ARG cc_start: 0.8055 (ttp-170) cc_final: 0.7522 (ttp-170) REVERT: S 77 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.7458 (pp20) REVERT: S 103 LYS cc_start: 0.7228 (tppp) cc_final: 0.6859 (tppp) REVERT: T 8 LYS cc_start: 0.8735 (tptm) cc_final: 0.8093 (tptm) REVERT: T 14 ARG cc_start: 0.8561 (tpp-160) cc_final: 0.7707 (tpp-160) REVERT: T 38 ARG cc_start: 0.8002 (mtm110) cc_final: 0.7655 (mtm110) REVERT: T 54 LYS cc_start: 0.7785 (mttm) cc_final: 0.7417 (mttm) REVERT: T 74 PRO cc_start: 0.8058 (Cg_endo) cc_final: 0.7659 (Cg_exo) REVERT: T 77 TYR cc_start: 0.8451 (m-80) cc_final: 0.8178 (m-80) REVERT: T 94 LYS cc_start: 0.8630 (ptpp) cc_final: 0.8267 (ptpp) REVERT: T 108 ARG cc_start: 0.7784 (tmm160) cc_final: 0.7328 (tmm160) REVERT: T 110 ASP cc_start: 0.7580 (t70) cc_final: 0.7301 (t70) REVERT: T 112 GLU cc_start: 0.7726 (tp30) cc_final: 0.7203 (tp30) REVERT: T 116 LYS cc_start: 0.8560 (tppp) cc_final: 0.8067 (tppp) REVERT: T 134 GLN cc_start: 0.8234 (mp10) cc_final: 0.7663 (mp10) REVERT: U 41 LYS cc_start: 0.8318 (tttt) cc_final: 0.7856 (ttpt) REVERT: U 62 ARG cc_start: 0.8263 (ttp80) cc_final: 0.8038 (ttp80) REVERT: U 64 LEU cc_start: 0.8536 (mp) cc_final: 0.8234 (mp) REVERT: U 65 TYR cc_start: 0.9043 (t80) cc_final: 0.8822 (t80) REVERT: U 82 ARG cc_start: 0.7816 (ttp80) cc_final: 0.7575 (ttp-170) REVERT: U 85 ASN cc_start: 0.8291 (m-40) cc_final: 0.7842 (m-40) REVERT: U 112 MET cc_start: 0.7508 (mtp) cc_final: 0.7252 (mtp) REVERT: U 129 ARG cc_start: 0.8109 (ttm-80) cc_final: 0.7271 (ttm-80) REVERT: U 137 GLN cc_start: 0.8174 (pt0) cc_final: 0.7474 (pm20) REVERT: V 21 ARG cc_start: 0.7635 (OUTLIER) cc_final: 0.7351 (ptp-110) REVERT: V 28 ASN cc_start: 0.7575 (t0) cc_final: 0.6990 (t0) REVERT: V 111 GLU cc_start: 0.7084 (tp30) cc_final: 0.6447 (tp30) REVERT: V 112 VAL cc_start: 0.7728 (OUTLIER) cc_final: 0.7169 (m) REVERT: W 13 SER cc_start: 0.8566 (m) cc_final: 0.8352 (m) REVERT: W 20 ARG cc_start: 0.8167 (tpt90) cc_final: 0.7184 (tpt90) REVERT: W 64 ASN cc_start: 0.8308 (m-40) cc_final: 0.8104 (m110) REVERT: W 88 LYS cc_start: 0.7524 (ttpp) cc_final: 0.6963 (ttpp) REVERT: W 92 ASN cc_start: 0.8173 (t0) cc_final: 0.7943 (t0) REVERT: W 118 ARG cc_start: 0.7897 (ttm110) cc_final: 0.7613 (ttm110) REVERT: W 126 LEU cc_start: 0.8641 (mt) cc_final: 0.8195 (mm) REVERT: W 128 PHE cc_start: 0.8448 (p90) cc_final: 0.8031 (p90) REVERT: X 5 ARG cc_start: 0.7591 (mtt180) cc_final: 0.7215 (mtt180) REVERT: X 8 ARG cc_start: 0.7716 (mtp180) cc_final: 0.7433 (mtp85) REVERT: X 12 LYS cc_start: 0.8115 (tptm) cc_final: 0.7730 (tptm) REVERT: X 14 ARG cc_start: 0.7493 (ttp80) cc_final: 0.6919 (ttp80) REVERT: X 15 SER cc_start: 0.7745 (m) cc_final: 0.7477 (p) REVERT: X 17 ARG cc_start: 0.8216 (tpp-160) cc_final: 0.7543 (tpm170) REVERT: X 22 TRP cc_start: 0.8417 (m100) cc_final: 0.8196 (m100) REVERT: X 24 ASP cc_start: 0.7548 (t0) cc_final: 0.6425 (t0) REVERT: X 26 GLN cc_start: 0.7025 (mp10) cc_final: 0.5748 (mp10) REVERT: X 28 LYS cc_start: 0.7860 (tttp) cc_final: 0.7264 (tttt) REVERT: X 36 LEU cc_start: 0.7369 (tt) cc_final: 0.7094 (tt) REVERT: X 50 ILE cc_start: 0.8228 (mm) cc_final: 0.7958 (mm) REVERT: X 58 GLU cc_start: 0.7539 (mp0) cc_final: 0.7067 (mp0) REVERT: X 66 ILE cc_start: 0.8395 (mm) cc_final: 0.8065 (mm) REVERT: X 77 ASN cc_start: 0.8175 (p0) cc_final: 0.7844 (p0) REVERT: X 82 THR cc_start: 0.8628 (OUTLIER) cc_final: 0.8361 (p) REVERT: X 93 PHE cc_start: 0.8753 (m-80) cc_final: 0.8534 (m-80) REVERT: X 97 ASN cc_start: 0.8493 (t0) cc_final: 0.7554 (t0) REVERT: X 107 ARG cc_start: 0.8233 (mtp180) cc_final: 0.7953 (mmm-85) REVERT: X 119 ARG cc_start: 0.8222 (mtt-85) cc_final: 0.7680 (mtt-85) REVERT: Y 13 MET cc_start: 0.7251 (ttm) cc_final: 0.6994 (ttm) REVERT: Y 14 THR cc_start: 0.8011 (p) cc_final: 0.7811 (p) REVERT: Y 20 ARG cc_start: 0.8035 (mtm-85) cc_final: 0.7635 (mtm180) REVERT: Y 53 ASP cc_start: 0.8221 (t0) cc_final: 0.7971 (t0) REVERT: Y 68 LYS cc_start: 0.8048 (mtpt) cc_final: 0.7688 (mtpt) REVERT: Y 76 TYR cc_start: 0.7675 (m-80) cc_final: 0.7125 (m-80) REVERT: Y 84 LYS cc_start: 0.8009 (ttmt) cc_final: 0.7671 (ttmt) REVERT: Y 85 ASN cc_start: 0.8020 (m-40) cc_final: 0.7418 (m-40) REVERT: Y 88 LYS cc_start: 0.7834 (mmtm) cc_final: 0.7616 (mmtm) REVERT: Y 97 TYR cc_start: 0.8311 (t80) cc_final: 0.7877 (t80) REVERT: Y 118 ARG cc_start: 0.7449 (ttt90) cc_final: 0.7160 (ttt90) REVERT: Z 7 GLU cc_start: 0.7416 (pm20) cc_final: 0.7053 (pm20) REVERT: Z 8 PHE cc_start: 0.8095 (m-80) cc_final: 0.7813 (m-80) REVERT: Z 15 ARG cc_start: 0.8455 (mtm180) cc_final: 0.7628 (mtm180) REVERT: Z 41 LYS cc_start: 0.7862 (ttpt) cc_final: 0.7639 (ttpt) REVERT: Z 55 ILE cc_start: 0.8480 (mp) cc_final: 0.8198 (mp) REVERT: Z 71 ARG cc_start: 0.7927 (ptm-80) cc_final: 0.7501 (ptm-80) REVERT: a 83 LEU cc_start: 0.8654 (tp) cc_final: 0.8291 (tt) REVERT: b 18 LYS cc_start: 0.8232 (ttpp) cc_final: 0.7894 (ttpp) REVERT: b 33 MET cc_start: 0.7554 (ptt) cc_final: 0.7246 (ptt) REVERT: c 12 LYS cc_start: 0.8239 (ptmm) cc_final: 0.7885 (ptmt) REVERT: c 19 GLN cc_start: 0.7677 (pm20) cc_final: 0.7277 (pm20) REVERT: c 26 CYS cc_start: 0.7880 (m) cc_final: 0.7331 (m) REVERT: c 37 LYS cc_start: 0.8223 (mtmt) cc_final: 0.7617 (mtmt) REVERT: c 38 LYS cc_start: 0.7916 (tptm) cc_final: 0.7681 (tttm) REVERT: c 89 ARG cc_start: 0.7775 (ttp80) cc_final: 0.7358 (ttp80) REVERT: c 92 ARG cc_start: 0.8074 (mtt180) cc_final: 0.7700 (mtt180) REVERT: c 96 THR cc_start: 0.8569 (m) cc_final: 0.8270 (t) REVERT: d 16 LYS cc_start: 0.8331 (ttpt) cc_final: 0.8041 (ttpt) REVERT: d 20 ARG cc_start: 0.8487 (mtt-85) cc_final: 0.7573 (mtp-110) REVERT: d 27 CYS cc_start: 0.8071 (t) cc_final: 0.7492 (t) REVERT: d 31 ARG cc_start: 0.8235 (ptm160) cc_final: 0.7886 (ptm160) REVERT: d 33 GLU cc_start: 0.7542 (mt-10) cc_final: 0.7272 (mt-10) REVERT: d 34 PHE cc_start: 0.8076 (m-80) cc_final: 0.7817 (m-80) REVERT: e 24 LYS cc_start: 0.7985 (ptpt) cc_final: 0.7631 (ptpt) REVERT: j 29 ASP cc_start: 0.7805 (m-30) cc_final: 0.7345 (t0) REVERT: j 30 MET cc_start: 0.7584 (tmm) cc_final: 0.7179 (tmm) REVERT: j 37 ASP cc_start: 0.7496 (p0) cc_final: 0.7186 (p0) REVERT: j 39 THR cc_start: 0.8334 (OUTLIER) cc_final: 0.7846 (p) REVERT: j 56 GLN cc_start: 0.8109 (tm-30) cc_final: 0.7888 (tm-30) REVERT: j 57 ARG cc_start: 0.7584 (ttm-80) cc_final: 0.7211 (ttm-80) REVERT: j 62 HIS cc_start: 0.6878 (OUTLIER) cc_final: 0.6364 (t-90) REVERT: j 90 TRP cc_start: 0.7446 (m100) cc_final: 0.6943 (m-90) REVERT: j 91 ASP cc_start: 0.7643 (t0) cc_final: 0.7399 (t0) REVERT: j 100 ARG cc_start: 0.7974 (ttm110) cc_final: 0.7662 (mtp85) REVERT: j 106 LYS cc_start: 0.7454 (mttt) cc_final: 0.6933 (mttt) REVERT: j 113 PHE cc_start: 0.8411 (OUTLIER) cc_final: 0.7013 (t80) REVERT: j 125 ARG cc_start: 0.7859 (mtt-85) cc_final: 0.6367 (mtt-85) REVERT: j 127 LYS cc_start: 0.7593 (mmtp) cc_final: 0.6811 (mmtp) REVERT: j 166 VAL cc_start: 0.7523 (m) cc_final: 0.7273 (p) REVERT: j 181 ASN cc_start: 0.8002 (t0) cc_final: 0.7721 (t0) REVERT: j 212 LYS cc_start: 0.8045 (tttm) cc_final: 0.7793 (tttm) REVERT: j 213 ASP cc_start: 0.8027 (p0) cc_final: 0.7652 (p0) REVERT: j 217 MET cc_start: 0.7743 (mtm) cc_final: 0.7505 (mtm) REVERT: j 220 ASP cc_start: 0.6982 (p0) cc_final: 0.6282 (p0) REVERT: j 222 ASN cc_start: 0.8093 (p0) cc_final: 0.7732 (p0) REVERT: j 234 ASP cc_start: 0.7070 (t70) cc_final: 0.6810 (t70) REVERT: j 246 TYR cc_start: 0.7714 (t80) cc_final: 0.7450 (t80) REVERT: j 269 GLU cc_start: 0.7834 (tp30) cc_final: 0.7245 (tp30) REVERT: j 285 GLN cc_start: 0.6909 (mm110) cc_final: 0.6664 (mm110) REVERT: j 291 TRP cc_start: 0.7694 (m100) cc_final: 0.7466 (m100) REVERT: j 299 PHE cc_start: 0.8326 (m-80) cc_final: 0.7830 (m-10) REVERT: j 304 ASP cc_start: 0.7830 (p0) cc_final: 0.7516 (p0) outliers start: 176 outliers final: 115 residues processed: 1952 average time/residue: 0.9363 time to fit residues: 2866.2838 Evaluate side-chains 1986 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 1853 time to evaluate : 4.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 627 ASP Chi-restraints excluded: chain 1 residue 654 THR Chi-restraints excluded: chain 1 residue 678 ILE Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 821 VAL Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 877 LEU Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 922 HIS Chi-restraints excluded: chain 1 residue 953 GLU Chi-restraints excluded: chain 1 residue 954 ASP Chi-restraints excluded: chain 1 residue 992 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1198 PHE Chi-restraints excluded: chain 1 residue 1205 SER Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 31 ASP Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 76 ILE Chi-restraints excluded: chain 4 residue 84 TYR Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 169 MET Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain D residue 85 SER Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 139 LEU Chi-restraints excluded: chain E residue 182 MET Chi-restraints excluded: chain E residue 236 ILE Chi-restraints excluded: chain F residue 79 PHE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 126 ILE Chi-restraints excluded: chain F residue 156 LEU Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain G residue 35 GLU Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 215 LYS Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain I residue 66 SER Chi-restraints excluded: chain J residue 28 GLU Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 176 LYS Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 24 SER Chi-restraints excluded: chain K residue 78 MET Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 199 VAL Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 60 CYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain M residue 13 GLU Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain N residue 34 LYS Chi-restraints excluded: chain N residue 62 GLN Chi-restraints excluded: chain N residue 116 ILE Chi-restraints excluded: chain N residue 122 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 55 ARG Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain Q residue 65 LYS Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 25 CYS Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain R residue 70 VAL Chi-restraints excluded: chain R residue 109 LYS Chi-restraints excluded: chain R residue 113 ILE Chi-restraints excluded: chain S residue 45 LYS Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain S residue 77 GLU Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 50 ILE Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 59 SER Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 122 LYS Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 22 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 94 ILE Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 54 VAL Chi-restraints excluded: chain a residue 66 LYS Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 68 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 62 VAL Chi-restraints excluded: chain b residue 75 GLU Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 74 ASP Chi-restraints excluded: chain j residue 113 PHE Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 192 THR Chi-restraints excluded: chain j residue 198 VAL Chi-restraints excluded: chain j residue 219 TRP Chi-restraints excluded: chain j residue 221 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 634 optimal weight: 1.9990 chunk 482 optimal weight: 0.9990 chunk 333 optimal weight: 0.0770 chunk 71 optimal weight: 1.9990 chunk 306 optimal weight: 0.8980 chunk 431 optimal weight: 0.0050 chunk 644 optimal weight: 1.9990 chunk 682 optimal weight: 0.6980 chunk 336 optimal weight: 1.9990 chunk 610 optimal weight: 3.9990 chunk 183 optimal weight: 2.9990 overall best weight: 0.5354 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 639 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 804 ASN 1 843 GLN 1 917 ASN 11081 GLN C 208 HIS E 138 HIS K 74 ASN K 114 ASN K 148 ASN M 44 HIS N 62 GLN N 105 ASN a 64 ASN b 49 HIS f 37 ASN j 119 GLN j 237 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7493 moved from start: 0.2390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 86093 Z= 0.167 Angle : 0.561 9.965 124517 Z= 0.288 Chirality : 0.038 0.298 15341 Planarity : 0.004 0.100 9366 Dihedral : 22.706 179.893 33191 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 8.58 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.81 % Favored : 96.10 % Rotamer: Outliers : 3.32 % Allowed : 19.73 % Favored : 76.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: -0.54 (0.11), residues: 5434 helix: 0.97 (0.13), residues: 1663 sheet: -0.19 (0.16), residues: 1033 loop : -1.28 (0.11), residues: 2738 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP 11207 HIS 0.010 0.001 HIS I 9 PHE 0.025 0.001 PHE 1 808 TYR 0.022 0.001 TYR N 89 ARG 0.016 0.000 ARG 1 815 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2030 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 1872 time to evaluate : 4.632 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: 1 609 LYS cc_start: 0.8661 (tttt) cc_final: 0.8234 (mptt) REVERT: 1 628 LYS cc_start: 0.7779 (pttm) cc_final: 0.7574 (pttm) REVERT: 1 642 THR cc_start: 0.7881 (p) cc_final: 0.7402 (p) REVERT: 1 698 MET cc_start: 0.6817 (ttm) cc_final: 0.6302 (ttm) REVERT: 1 728 ASP cc_start: 0.6709 (t0) cc_final: 0.6458 (t0) REVERT: 1 736 GLN cc_start: 0.8250 (mm110) cc_final: 0.7788 (mm110) REVERT: 1 739 GLU cc_start: 0.7916 (pp20) cc_final: 0.7461 (pp20) REVERT: 1 742 ASN cc_start: 0.8127 (m-40) cc_final: 0.7684 (m-40) REVERT: 1 789 GLU cc_start: 0.8413 (tm-30) cc_final: 0.8193 (tm-30) REVERT: 1 808 PHE cc_start: 0.6574 (p90) cc_final: 0.5758 (p90) REVERT: 1 815 ARG cc_start: 0.8223 (mmp80) cc_final: 0.7797 (mmp80) REVERT: 1 831 MET cc_start: 0.7802 (tpp) cc_final: 0.7396 (tpp) REVERT: 1 834 LEU cc_start: 0.8195 (mt) cc_final: 0.7969 (mt) REVERT: 1 845 MET cc_start: 0.7903 (mmt) cc_final: 0.7286 (mmt) REVERT: 1 862 GLU cc_start: 0.7110 (tp30) cc_final: 0.6502 (tm-30) REVERT: 1 864 LYS cc_start: 0.6174 (tptt) cc_final: 0.5430 (tptt) REVERT: 1 877 LEU cc_start: 0.7000 (OUTLIER) cc_final: 0.6705 (tt) REVERT: 1 884 GLU cc_start: 0.6892 (pt0) cc_final: 0.6407 (pt0) REVERT: 1 889 ILE cc_start: 0.7543 (mp) cc_final: 0.7291 (tp) REVERT: 1 894 GLU cc_start: 0.8041 (tt0) cc_final: 0.7705 (tp30) REVERT: 1 910 MET cc_start: 0.7151 (OUTLIER) cc_final: 0.6945 (mmp) REVERT: 1 923 LYS cc_start: 0.7614 (mmtt) cc_final: 0.6994 (mmtt) REVERT: 1 936 LYS cc_start: 0.8202 (mttm) cc_final: 0.7963 (mttm) REVERT: 1 940 LYS cc_start: 0.7820 (mmmt) cc_final: 0.7350 (mtmm) REVERT: 1 975 LYS cc_start: 0.7240 (ptpp) cc_final: 0.6851 (ptpp) REVERT: 1 979 LYS cc_start: 0.7686 (mptt) cc_final: 0.6909 (mttt) REVERT: 1 992 GLU cc_start: 0.7747 (OUTLIER) cc_final: 0.7436 (mt-10) REVERT: 1 1016 LYS cc_start: 0.8101 (pttp) cc_final: 0.7731 (ptmm) REVERT: 1 1040 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.7212 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7096 (m-30) cc_final: 0.6828 (m-30) REVERT: 1 1047 GLU cc_start: 0.7646 (pp20) cc_final: 0.7295 (pp20) REVERT: 1 1055 ARG cc_start: 0.8132 (mtp-110) cc_final: 0.7072 (mtp-110) REVERT: 1 1061 ILE cc_start: 0.7803 (mt) cc_final: 0.7558 (mm) REVERT: 1 1067 ASP cc_start: 0.7947 (m-30) cc_final: 0.7613 (m-30) REVERT: 1 1081 GLN cc_start: 0.7705 (mt0) cc_final: 0.7406 (mm-40) REVERT: 1 1085 LYS cc_start: 0.8441 (ttmm) cc_final: 0.8084 (tppt) REVERT: 1 1118 GLN cc_start: 0.5904 (pp30) cc_final: 0.5614 (tm-30) REVERT: 1 1121 GLN cc_start: 0.7199 (mp10) cc_final: 0.6707 (mp10) REVERT: 1 1125 MET cc_start: 0.7075 (mmm) cc_final: 0.6634 (tpp) REVERT: 1 1155 GLN cc_start: 0.7373 (mp10) cc_final: 0.6872 (mp10) REVERT: 1 1164 ILE cc_start: 0.7851 (pt) cc_final: 0.7170 (mm) REVERT: 1 1171 MET cc_start: 0.7656 (tpp) cc_final: 0.7175 (tpt) REVERT: 1 1188 ARG cc_start: 0.8113 (tpm170) cc_final: 0.7616 (tpp-160) REVERT: 1 1192 ASP cc_start: 0.7580 (m-30) cc_final: 0.6848 (m-30) REVERT: 1 1198 PHE cc_start: 0.7790 (OUTLIER) cc_final: 0.7272 (t80) REVERT: 1 1201 GLU cc_start: 0.7610 (tt0) cc_final: 0.6773 (mp0) REVERT: 1 1206 ASP cc_start: 0.7690 (t0) cc_final: 0.6658 (t0) REVERT: 1 1215 LYS cc_start: 0.8725 (pptt) cc_final: 0.8236 (pttp) REVERT: 4 44 ASN cc_start: 0.7762 (p0) cc_final: 0.7321 (p0) REVERT: 4 62 ARG cc_start: 0.7586 (OUTLIER) cc_final: 0.6745 (ttm-80) REVERT: B 8 LEU cc_start: 0.7977 (mt) cc_final: 0.7688 (mm) REVERT: B 29 ASN cc_start: 0.7833 (m110) cc_final: 0.7352 (m110) REVERT: B 33 GLN cc_start: 0.7020 (mt0) cc_final: 0.6610 (mp10) REVERT: B 63 ARG cc_start: 0.8656 (mtt90) cc_final: 0.8431 (mmm-85) REVERT: B 69 GLU cc_start: 0.7545 (mp0) cc_final: 0.7180 (mp0) REVERT: B 74 VAL cc_start: 0.7658 (t) cc_final: 0.7275 (p) REVERT: B 85 ARG cc_start: 0.8053 (ttt-90) cc_final: 0.7428 (ttt-90) REVERT: B 110 ASN cc_start: 0.8101 (t0) cc_final: 0.7773 (t0) REVERT: B 113 GLN cc_start: 0.7911 (mt0) cc_final: 0.7512 (mt0) REVERT: B 117 ARG cc_start: 0.7852 (mtm-85) cc_final: 0.7099 (ttm-80) REVERT: B 118 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8109 (mt-10) REVERT: B 126 ASP cc_start: 0.7933 (t0) cc_final: 0.7719 (t0) REVERT: B 149 ASN cc_start: 0.8376 (t0) cc_final: 0.7869 (t0) REVERT: B 177 MET cc_start: 0.8109 (tpp) cc_final: 0.7606 (mmm) REVERT: B 183 LEU cc_start: 0.8160 (mt) cc_final: 0.7930 (tp) REVERT: B 185 MET cc_start: 0.7913 (mmt) cc_final: 0.7679 (mmt) REVERT: B 191 ARG cc_start: 0.7521 (mtt-85) cc_final: 0.7230 (mtt-85) REVERT: B 198 MET cc_start: 0.7862 (ptm) cc_final: 0.7608 (ptm) REVERT: B 200 ASP cc_start: 0.7459 (m-30) cc_final: 0.7109 (m-30) REVERT: C 34 LYS cc_start: 0.7742 (mmtm) cc_final: 0.7351 (tppt) REVERT: C 94 LYS cc_start: 0.7953 (tttm) cc_final: 0.7558 (tppt) REVERT: C 103 MET cc_start: 0.7619 (tmm) cc_final: 0.7143 (tmm) REVERT: C 110 MET cc_start: 0.7774 (tpp) cc_final: 0.7352 (tpp) REVERT: C 113 MET cc_start: 0.8086 (mtp) cc_final: 0.7874 (mtp) REVERT: C 115 LYS cc_start: 0.7975 (mptt) cc_final: 0.7637 (mptt) REVERT: C 118 GLN cc_start: 0.8557 (pt0) cc_final: 0.8184 (pt0) REVERT: C 150 ILE cc_start: 0.8093 (mp) cc_final: 0.7824 (mp) REVERT: C 166 LYS cc_start: 0.7672 (ttpt) cc_final: 0.7450 (ttmt) REVERT: C 167 LYS cc_start: 0.7683 (tptp) cc_final: 0.7432 (tppt) REVERT: C 168 MET cc_start: 0.7525 (ptm) cc_final: 0.7291 (ptp) REVERT: C 174 ARG cc_start: 0.8421 (tmm-80) cc_final: 0.7768 (tmm-80) REVERT: C 175 GLU cc_start: 0.7883 (tt0) cc_final: 0.7415 (tt0) REVERT: C 186 ASN cc_start: 0.8403 (m110) cc_final: 0.7683 (m-40) REVERT: C 187 LYS cc_start: 0.8085 (mmtp) cc_final: 0.7660 (mmtp) REVERT: C 191 ASP cc_start: 0.8056 (t70) cc_final: 0.7330 (t0) REVERT: C 195 LYS cc_start: 0.7811 (ttmt) cc_final: 0.7592 (mttt) REVERT: C 199 LYS cc_start: 0.8501 (tptt) cc_final: 0.8277 (tptt) REVERT: C 214 LYS cc_start: 0.8132 (mmmm) cc_final: 0.7524 (mmmt) REVERT: C 218 LEU cc_start: 0.8028 (mt) cc_final: 0.7596 (mt) REVERT: C 219 LYS cc_start: 0.7738 (mttm) cc_final: 0.7282 (mmmm) REVERT: C 227 LYS cc_start: 0.8213 (ptmt) cc_final: 0.7876 (pttp) REVERT: C 229 MET cc_start: 0.8179 (tpp) cc_final: 0.7876 (tpp) REVERT: D 71 LYS cc_start: 0.8156 (ttpp) cc_final: 0.7932 (ttpp) REVERT: D 73 MET cc_start: 0.8451 (mtt) cc_final: 0.8118 (mtt) REVERT: D 89 LYS cc_start: 0.8532 (mttm) cc_final: 0.8330 (mttm) REVERT: D 92 GLU cc_start: 0.7465 (mp0) cc_final: 0.6882 (mp0) REVERT: D 98 LEU cc_start: 0.7870 (mp) cc_final: 0.6938 (tp) REVERT: D 121 ARG cc_start: 0.7079 (ttm-80) cc_final: 0.6652 (ttm-80) REVERT: D 176 LYS cc_start: 0.7786 (mtmm) cc_final: 0.7463 (mtmm) REVERT: D 212 LYS cc_start: 0.7872 (mmtp) cc_final: 0.7587 (mmmm) REVERT: D 213 LEU cc_start: 0.8563 (mt) cc_final: 0.8277 (mt) REVERT: D 215 MET cc_start: 0.8297 (mtt) cc_final: 0.8014 (mtm) REVERT: D 227 ARG cc_start: 0.7443 (ttt90) cc_final: 0.7117 (ttt90) REVERT: D 246 LYS cc_start: 0.8320 (tptm) cc_final: 0.8061 (tptm) REVERT: D 250 TYR cc_start: 0.7875 (t80) cc_final: 0.7312 (t80) REVERT: D 272 HIS cc_start: 0.8262 (t70) cc_final: 0.7586 (t70) REVERT: E 20 LEU cc_start: 0.8432 (mp) cc_final: 0.8084 (tp) REVERT: E 47 PHE cc_start: 0.8257 (t80) cc_final: 0.7885 (t80) REVERT: E 64 ILE cc_start: 0.8185 (mt) cc_final: 0.7853 (mp) REVERT: E 66 MET cc_start: 0.7801 (mmm) cc_final: 0.7411 (mmm) REVERT: E 79 ASP cc_start: 0.7405 (t0) cc_final: 0.7002 (t0) REVERT: E 122 LYS cc_start: 0.7506 (ptmt) cc_final: 0.7197 (ptmt) REVERT: E 128 LYS cc_start: 0.7999 (ptpp) cc_final: 0.7757 (ptpp) REVERT: E 129 ILE cc_start: 0.8613 (OUTLIER) cc_final: 0.8161 (mp) REVERT: E 168 LYS cc_start: 0.7817 (mmtt) cc_final: 0.7347 (mmtt) REVERT: E 171 ASP cc_start: 0.7799 (t0) cc_final: 0.7597 (t0) REVERT: E 172 PHE cc_start: 0.8311 (p90) cc_final: 0.7972 (p90) REVERT: E 174 LYS cc_start: 0.8189 (mmmm) cc_final: 0.7791 (mmmm) REVERT: E 175 PHE cc_start: 0.8308 (t80) cc_final: 0.8057 (t80) REVERT: E 195 ILE cc_start: 0.8300 (mm) cc_final: 0.7988 (mt) REVERT: E 206 ASP cc_start: 0.7264 (t0) cc_final: 0.7039 (t0) REVERT: E 212 ASP cc_start: 0.7591 (t0) cc_final: 0.7182 (t0) REVERT: E 214 ASN cc_start: 0.8571 (t0) cc_final: 0.8064 (t0) REVERT: E 218 PHE cc_start: 0.7823 (p90) cc_final: 0.7207 (p90) REVERT: E 226 PHE cc_start: 0.7945 (t80) cc_final: 0.7377 (t80) REVERT: E 227 VAL cc_start: 0.7813 (t) cc_final: 0.7498 (t) REVERT: E 233 LYS cc_start: 0.8091 (tppp) cc_final: 0.7618 (tppp) REVERT: E 236 ILE cc_start: 0.8543 (pt) cc_final: 0.8015 (mm) REVERT: E 242 LYS cc_start: 0.8439 (mmpt) cc_final: 0.8074 (mmpt) REVERT: E 248 ILE cc_start: 0.8117 (tp) cc_final: 0.7884 (mm) REVERT: E 252 ARG cc_start: 0.8129 (ttp-170) cc_final: 0.7629 (ttp-170) REVERT: E 254 LYS cc_start: 0.8222 (tttm) cc_final: 0.7848 (tttm) REVERT: F 50 ILE cc_start: 0.7764 (mt) cc_final: 0.7526 (mt) REVERT: F 62 LYS cc_start: 0.8474 (ttmm) cc_final: 0.8263 (ttmm) REVERT: F 66 ILE cc_start: 0.8201 (tp) cc_final: 0.7990 (tp) REVERT: F 70 THR cc_start: 0.8338 (m) cc_final: 0.8026 (p) REVERT: F 89 GLU cc_start: 0.6879 (mp0) cc_final: 0.6247 (mp0) REVERT: F 94 ARG cc_start: 0.7425 (ptt180) cc_final: 0.7071 (ptt180) REVERT: F 124 ARG cc_start: 0.7953 (mtp85) cc_final: 0.7482 (mtp85) REVERT: F 143 ARG cc_start: 0.7829 (tpt-90) cc_final: 0.7499 (tpt-90) REVERT: F 157 MET cc_start: 0.8038 (mmm) cc_final: 0.7629 (tpp) REVERT: F 166 TYR cc_start: 0.8488 (p90) cc_final: 0.7998 (p90) REVERT: F 177 LEU cc_start: 0.8034 (mt) cc_final: 0.7824 (mm) REVERT: F 201 LYS cc_start: 0.8185 (mttm) cc_final: 0.7775 (mmtt) REVERT: F 212 GLU cc_start: 0.8339 (tp30) cc_final: 0.7813 (tp30) REVERT: G 1 MET cc_start: 0.7443 (tpp) cc_final: 0.6820 (tpp) REVERT: G 7 PHE cc_start: 0.7225 (t80) cc_final: 0.6979 (t80) REVERT: G 13 GLN cc_start: 0.6324 (pt0) cc_final: 0.5746 (pt0) REVERT: G 14 LYS cc_start: 0.7538 (ttmt) cc_final: 0.7305 (ttmm) REVERT: G 25 ARG cc_start: 0.8151 (mmm-85) cc_final: 0.7569 (mmm-85) REVERT: G 31 ARG cc_start: 0.7547 (mtm-85) cc_final: 0.7246 (mtm110) REVERT: G 32 MET cc_start: 0.7773 (mmm) cc_final: 0.6677 (mmm) REVERT: G 58 LYS cc_start: 0.8180 (mtmt) cc_final: 0.7561 (pptt) REVERT: G 70 HIS cc_start: 0.6766 (m-70) cc_final: 0.6197 (t-90) REVERT: G 109 LEU cc_start: 0.7868 (tp) cc_final: 0.7452 (tp) REVERT: G 132 ARG cc_start: 0.7401 (OUTLIER) cc_final: 0.7111 (ptm160) REVERT: G 133 LEU cc_start: 0.7596 (mm) cc_final: 0.7075 (mm) REVERT: G 142 ARG cc_start: 0.7596 (mtt90) cc_final: 0.7245 (mtt90) REVERT: G 147 LEU cc_start: 0.8096 (mt) cc_final: 0.7797 (mp) REVERT: G 150 GLU cc_start: 0.7730 (tm-30) cc_final: 0.6990 (tm-30) REVERT: G 156 TYR cc_start: 0.7616 (m-80) cc_final: 0.7048 (m-80) REVERT: G 178 ARG cc_start: 0.8029 (ttm-80) cc_final: 0.7805 (ttp-170) REVERT: G 179 LEU cc_start: 0.7765 (tt) cc_final: 0.7537 (tt) REVERT: G 185 LEU cc_start: 0.7800 (mm) cc_final: 0.7525 (mm) REVERT: G 188 LYS cc_start: 0.7974 (tttm) cc_final: 0.7605 (mtpp) REVERT: G 192 ILE cc_start: 0.8262 (tp) cc_final: 0.7866 (tp) REVERT: G 200 LYS cc_start: 0.7387 (pttm) cc_final: 0.7008 (pttm) REVERT: H 49 LYS cc_start: 0.6844 (mmmt) cc_final: 0.6482 (mmtt) REVERT: H 50 GLU cc_start: 0.6940 (pp20) cc_final: 0.6461 (pp20) REVERT: H 58 LYS cc_start: 0.7453 (mmtp) cc_final: 0.7182 (mmtm) REVERT: H 74 LYS cc_start: 0.8205 (tmtt) cc_final: 0.7626 (tmtt) REVERT: H 103 LYS cc_start: 0.7113 (tmmt) cc_final: 0.6730 (tmmt) REVERT: H 126 HIS cc_start: 0.7716 (m-70) cc_final: 0.7354 (m-70) REVERT: H 143 ARG cc_start: 0.7506 (mmt90) cc_final: 0.7220 (mmt90) REVERT: H 167 GLU cc_start: 0.7623 (tm-30) cc_final: 0.7229 (tm-30) REVERT: H 171 GLU cc_start: 0.8368 (tp30) cc_final: 0.7855 (tp30) REVERT: H 188 GLU cc_start: 0.6452 (mp0) cc_final: 0.5595 (mp0) REVERT: I 6 ASP cc_start: 0.8003 (p0) cc_final: 0.7720 (p0) REVERT: I 8 TRP cc_start: 0.8414 (p-90) cc_final: 0.7924 (p-90) REVERT: I 13 LYS cc_start: 0.8566 (tttt) cc_final: 0.8016 (ttpp) REVERT: I 28 GLU cc_start: 0.7946 (mm-30) cc_final: 0.7628 (mm-30) REVERT: I 37 LYS cc_start: 0.8327 (mmtm) cc_final: 0.7953 (mmtm) REVERT: I 53 LYS cc_start: 0.8018 (ptpp) cc_final: 0.7489 (ttpt) REVERT: I 59 ARG cc_start: 0.7632 (mtm-85) cc_final: 0.7106 (mtm110) REVERT: I 75 LYS cc_start: 0.7969 (ttmt) cc_final: 0.7742 (ttpp) REVERT: I 77 ARG cc_start: 0.8220 (ttp80) cc_final: 0.7946 (ttm110) REVERT: I 79 ILE cc_start: 0.7981 (mm) cc_final: 0.7672 (mm) REVERT: I 84 ASN cc_start: 0.7878 (t0) cc_final: 0.7519 (t0) REVERT: I 89 GLU cc_start: 0.7118 (tp30) cc_final: 0.6868 (tp30) REVERT: I 116 HIS cc_start: 0.7831 (t-90) cc_final: 0.7209 (t70) REVERT: I 119 LEU cc_start: 0.7376 (mm) cc_final: 0.7093 (mp) REVERT: I 121 LEU cc_start: 0.6874 (mt) cc_final: 0.6457 (mt) REVERT: I 143 LYS cc_start: 0.8404 (mmmm) cc_final: 0.8179 (mmmm) REVERT: I 144 LYS cc_start: 0.8182 (mmtm) cc_final: 0.7972 (ptpt) REVERT: I 157 LYS cc_start: 0.8716 (OUTLIER) cc_final: 0.8250 (mmtt) REVERT: I 190 LEU cc_start: 0.8662 (mt) cc_final: 0.8376 (mm) REVERT: I 193 LYS cc_start: 0.7823 (mmtm) cc_final: 0.7467 (mmmt) REVERT: I 199 LEU cc_start: 0.7795 (mt) cc_final: 0.7459 (mt) REVERT: J 18 ARG cc_start: 0.7962 (mtt-85) cc_final: 0.7671 (mtt-85) REVERT: J 30 LYS cc_start: 0.7688 (mmtm) cc_final: 0.7397 (mmtt) REVERT: J 35 TYR cc_start: 0.8155 (m-80) cc_final: 0.7848 (m-10) REVERT: J 40 LYS cc_start: 0.8092 (mttm) cc_final: 0.7433 (mttt) REVERT: J 42 GLU cc_start: 0.8206 (mt-10) cc_final: 0.7642 (mt-10) REVERT: J 53 ILE cc_start: 0.8365 (mt) cc_final: 0.8124 (mt) REVERT: J 58 ARG cc_start: 0.7578 (ttm110) cc_final: 0.7308 (ttm110) REVERT: J 63 LEU cc_start: 0.7854 (mt) cc_final: 0.7398 (mp) REVERT: J 65 GLU cc_start: 0.7524 (mm-30) cc_final: 0.7255 (mm-30) REVERT: J 67 ASP cc_start: 0.7631 (t0) cc_final: 0.6975 (t70) REVERT: J 71 LEU cc_start: 0.7804 (mm) cc_final: 0.7538 (mt) REVERT: J 83 ARG cc_start: 0.8024 (ttt90) cc_final: 0.7600 (ttt-90) REVERT: J 84 ILE cc_start: 0.8550 (tp) cc_final: 0.8279 (tp) REVERT: J 101 LYS cc_start: 0.7780 (ptmm) cc_final: 0.7107 (ptmm) REVERT: J 102 ILE cc_start: 0.7839 (mm) cc_final: 0.7356 (mm) REVERT: J 106 LEU cc_start: 0.8420 (mt) cc_final: 0.8043 (mm) REVERT: J 133 ARG cc_start: 0.7980 (mtp-110) cc_final: 0.7587 (mtp85) REVERT: J 134 HIS cc_start: 0.7793 (m-70) cc_final: 0.7497 (m-70) REVERT: J 144 ILE cc_start: 0.8599 (mm) cc_final: 0.8270 (mm) REVERT: J 150 ARG cc_start: 0.8204 (ttm170) cc_final: 0.7379 (ttm170) REVERT: J 153 SER cc_start: 0.7981 (t) cc_final: 0.7771 (t) REVERT: K 32 ASP cc_start: 0.7790 (t0) cc_final: 0.7511 (t0) REVERT: K 36 GLN cc_start: 0.8066 (tm-30) cc_final: 0.7783 (tm-30) REVERT: K 47 LYS cc_start: 0.8286 (mmtp) cc_final: 0.8061 (mmtp) REVERT: K 59 LYS cc_start: 0.7942 (ptmm) cc_final: 0.7659 (ptmm) REVERT: K 76 MET cc_start: 0.8341 (tpt) cc_final: 0.8023 (tpt) REVERT: K 77 MET cc_start: 0.8127 (ptt) cc_final: 0.7853 (ptt) REVERT: K 88 MET cc_start: 0.8173 (OUTLIER) cc_final: 0.7945 (ttp) REVERT: K 91 ARG cc_start: 0.8377 (ptt90) cc_final: 0.8059 (ttp80) REVERT: K 98 GLU cc_start: 0.7998 (tp30) cc_final: 0.7416 (tp30) REVERT: K 114 ASN cc_start: 0.8582 (OUTLIER) cc_final: 0.8177 (m-40) REVERT: K 149 GLN cc_start: 0.8624 (mt0) cc_final: 0.8327 (mt0) REVERT: K 179 ASN cc_start: 0.7837 (m-40) cc_final: 0.7567 (m-40) REVERT: K 184 SER cc_start: 0.8812 (t) cc_final: 0.8297 (t) REVERT: K 185 SER cc_start: 0.8463 (t) cc_final: 0.8183 (p) REVERT: K 186 ASN cc_start: 0.8587 (m-40) cc_final: 0.8190 (m-40) REVERT: K 193 LYS cc_start: 0.7891 (ttpp) cc_final: 0.7449 (tttt) REVERT: L 4 ILE cc_start: 0.7641 (OUTLIER) cc_final: 0.7294 (mt) REVERT: L 12 LYS cc_start: 0.8165 (ptmm) cc_final: 0.7901 (ptmm) REVERT: L 20 LYS cc_start: 0.7912 (mmmm) cc_final: 0.7606 (mmmm) REVERT: L 35 ARG cc_start: 0.7924 (tpp-160) cc_final: 0.7506 (ttt180) REVERT: L 49 GLU cc_start: 0.7880 (pm20) cc_final: 0.7317 (pm20) REVERT: L 71 ARG cc_start: 0.7662 (mtt-85) cc_final: 0.7317 (mtt-85) REVERT: L 73 LEU cc_start: 0.7945 (mt) cc_final: 0.7719 (mt) REVERT: L 81 LYS cc_start: 0.8164 (mtpp) cc_final: 0.7599 (mtpp) REVERT: L 104 LYS cc_start: 0.6552 (ptmm) cc_final: 0.6188 (ptmm) REVERT: L 120 VAL cc_start: 0.7749 (p) cc_final: 0.7474 (p) REVERT: L 121 GLN cc_start: 0.7651 (mm-40) cc_final: 0.7141 (mm-40) REVERT: M 17 LYS cc_start: 0.8836 (ttpp) cc_final: 0.8601 (tttp) REVERT: M 21 MET cc_start: 0.8456 (tpp) cc_final: 0.7677 (tpp) REVERT: M 29 MET cc_start: 0.8189 (ttt) cc_final: 0.7501 (ttp) REVERT: M 49 MET cc_start: 0.8320 (mmm) cc_final: 0.7895 (mmm) REVERT: M 70 TYR cc_start: 0.8017 (m-10) cc_final: 0.7807 (m-10) REVERT: M 71 LEU cc_start: 0.8775 (tp) cc_final: 0.8524 (tt) REVERT: M 77 GLN cc_start: 0.7803 (tp40) cc_final: 0.7230 (tp40) REVERT: M 80 ARG cc_start: 0.8242 (mtm110) cc_final: 0.7821 (mtm110) REVERT: N 9 LYS cc_start: 0.7675 (mmtm) cc_final: 0.7322 (mmtm) REVERT: N 28 LEU cc_start: 0.8162 (mt) cc_final: 0.7828 (mm) REVERT: N 35 GLU cc_start: 0.7744 (mm-30) cc_final: 0.7183 (mm-30) REVERT: N 36 GLN cc_start: 0.8549 (mm-40) cc_final: 0.8036 (mm-40) REVERT: N 39 LYS cc_start: 0.8209 (mtpt) cc_final: 0.7980 (ttmm) REVERT: N 43 LYS cc_start: 0.7855 (mtmt) cc_final: 0.7606 (mtmt) REVERT: N 62 GLN cc_start: 0.7819 (mm110) cc_final: 0.7613 (mm-40) REVERT: N 70 LYS cc_start: 0.7598 (mtmm) cc_final: 0.7389 (mttm) REVERT: N 73 ARG cc_start: 0.6949 (tpp80) cc_final: 0.6537 (tpp80) REVERT: N 109 LYS cc_start: 0.7600 (mmtp) cc_final: 0.7393 (mmtp) REVERT: N 122 ILE cc_start: 0.8239 (mt) cc_final: 0.8037 (mt) REVERT: N 129 TYR cc_start: 0.7288 (m-10) cc_final: 0.6910 (m-80) REVERT: N 133 ARG cc_start: 0.8042 (mtm110) cc_final: 0.7775 (ptp-110) REVERT: N 140 LYS cc_start: 0.7823 (mttm) cc_final: 0.7505 (mttm) REVERT: O 12 MET cc_start: 0.4433 (ppp) cc_final: 0.3904 (ppp) REVERT: P 26 ASN cc_start: 0.8116 (m-40) cc_final: 0.7782 (m-40) REVERT: P 75 MET cc_start: 0.7859 (tmm) cc_final: 0.7348 (tmm) REVERT: P 87 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7510 (mt-10) REVERT: P 98 ARG cc_start: 0.6992 (tmt170) cc_final: 0.6690 (tmt170) REVERT: P 117 ARG cc_start: 0.7822 (mmm-85) cc_final: 0.7485 (ttm-80) REVERT: P 140 THR cc_start: 0.7889 (p) cc_final: 0.7414 (p) REVERT: Q 24 GLN cc_start: 0.7307 (pm20) cc_final: 0.6972 (pm20) REVERT: Q 25 LEU cc_start: 0.8378 (mt) cc_final: 0.7965 (mt) REVERT: Q 41 GLN cc_start: 0.8117 (mp10) cc_final: 0.7583 (mp10) REVERT: Q 66 GLU cc_start: 0.7700 (mt-10) cc_final: 0.7457 (mt-10) REVERT: Q 70 MET cc_start: 0.8575 (tmm) cc_final: 0.8148 (tmm) REVERT: Q 72 LYS cc_start: 0.7970 (mmtt) cc_final: 0.7441 (mmtt) REVERT: Q 77 LYS cc_start: 0.8441 (mtpt) cc_final: 0.8233 (mtmm) REVERT: Q 82 ASP cc_start: 0.8066 (p0) cc_final: 0.7644 (p0) REVERT: Q 86 LEU cc_start: 0.8163 (mt) cc_final: 0.7862 (mp) REVERT: Q 89 MET cc_start: 0.8410 (mtm) cc_final: 0.7956 (mtp) REVERT: Q 93 MET cc_start: 0.7958 (tpt) cc_final: 0.7633 (tpp) REVERT: Q 108 LYS cc_start: 0.8065 (mtpt) cc_final: 0.7850 (mtpt) REVERT: Q 127 LYS cc_start: 0.8426 (ttmm) cc_final: 0.8080 (ttmm) REVERT: R 32 ILE cc_start: 0.8441 (mm) cc_final: 0.8080 (tp) REVERT: R 45 ARG cc_start: 0.7820 (mmm-85) cc_final: 0.7500 (mmm-85) REVERT: R 48 GLN cc_start: 0.8314 (tt0) cc_final: 0.8072 (tt0) REVERT: R 50 LYS cc_start: 0.8519 (mmtt) cc_final: 0.8189 (mmtp) REVERT: R 71 ARG cc_start: 0.7228 (ptt-90) cc_final: 0.6986 (ptt-90) REVERT: R 82 TYR cc_start: 0.8402 (m-80) cc_final: 0.8049 (m-10) REVERT: S 7 LYS cc_start: 0.8284 (ptpt) cc_final: 0.8020 (ptpt) REVERT: S 11 LYS cc_start: 0.8228 (tppt) cc_final: 0.7775 (tppt) REVERT: S 26 ASN cc_start: 0.7904 (m110) cc_final: 0.7630 (m-40) REVERT: S 47 ARG cc_start: 0.8305 (tmm160) cc_final: 0.7878 (ttp-170) REVERT: S 60 ARG cc_start: 0.8173 (ptm160) cc_final: 0.7546 (ptm160) REVERT: S 67 ARG cc_start: 0.8009 (ttp-170) cc_final: 0.7530 (ttp-170) REVERT: S 77 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7418 (pp20) REVERT: S 103 LYS cc_start: 0.7176 (tppp) cc_final: 0.6815 (tppp) REVERT: T 8 LYS cc_start: 0.8716 (tptm) cc_final: 0.8082 (tptm) REVERT: T 14 ARG cc_start: 0.8368 (tpp-160) cc_final: 0.7375 (tpp-160) REVERT: T 24 ARG cc_start: 0.7613 (ttm110) cc_final: 0.6888 (mtp85) REVERT: T 38 ARG cc_start: 0.7975 (mtm110) cc_final: 0.7626 (mtm110) REVERT: T 46 ARG cc_start: 0.8620 (ttm110) cc_final: 0.8368 (ttm110) REVERT: T 58 GLU cc_start: 0.8273 (pt0) cc_final: 0.8060 (pt0) REVERT: T 74 PRO cc_start: 0.8094 (Cg_endo) cc_final: 0.7707 (Cg_exo) REVERT: T 94 LYS cc_start: 0.8651 (ptpp) cc_final: 0.8291 (ptpp) REVERT: T 108 ARG cc_start: 0.7753 (tmm160) cc_final: 0.7324 (ttp-170) REVERT: T 112 GLU cc_start: 0.7726 (tp30) cc_final: 0.7206 (tp30) REVERT: T 116 LYS cc_start: 0.8561 (tppp) cc_final: 0.8080 (tppp) REVERT: T 134 GLN cc_start: 0.8089 (mp10) cc_final: 0.7715 (mp10) REVERT: U 41 LYS cc_start: 0.8245 (tttt) cc_final: 0.7856 (ttpt) REVERT: U 53 PHE cc_start: 0.8592 (t80) cc_final: 0.8267 (t80) REVERT: U 62 ARG cc_start: 0.8078 (ttp80) cc_final: 0.7828 (ttp80) REVERT: U 64 LEU cc_start: 0.8490 (mp) cc_final: 0.8189 (mp) REVERT: U 65 TYR cc_start: 0.9032 (t80) cc_final: 0.8829 (t80) REVERT: U 82 ARG cc_start: 0.7764 (ttp80) cc_final: 0.7541 (ttp-170) REVERT: U 129 ARG cc_start: 0.8050 (ttm-80) cc_final: 0.7185 (ttm-80) REVERT: U 133 ARG cc_start: 0.8321 (tpp80) cc_final: 0.7659 (tpp80) REVERT: U 137 GLN cc_start: 0.8237 (pt0) cc_final: 0.7583 (pm20) REVERT: V 21 ARG cc_start: 0.7616 (OUTLIER) cc_final: 0.7350 (ptp-110) REVERT: V 28 ASN cc_start: 0.7705 (t0) cc_final: 0.7125 (t0) REVERT: V 67 LYS cc_start: 0.7893 (mmtp) cc_final: 0.7685 (mttp) REVERT: V 111 GLU cc_start: 0.7081 (tp30) cc_final: 0.6502 (tp30) REVERT: V 112 VAL cc_start: 0.7695 (OUTLIER) cc_final: 0.7132 (m) REVERT: W 20 ARG cc_start: 0.8126 (tpt90) cc_final: 0.7089 (tpt90) REVERT: W 28 ARG cc_start: 0.8354 (ptm-80) cc_final: 0.8036 (ptm-80) REVERT: W 41 MET cc_start: 0.8064 (mtp) cc_final: 0.7779 (ttm) REVERT: W 64 ASN cc_start: 0.8261 (m-40) cc_final: 0.8026 (m-40) REVERT: W 88 LYS cc_start: 0.7522 (ttpp) cc_final: 0.6941 (ttpp) REVERT: W 92 ASN cc_start: 0.8165 (t0) cc_final: 0.7925 (t0) REVERT: W 111 MET cc_start: 0.7897 (OUTLIER) cc_final: 0.7543 (ptm) REVERT: W 118 ARG cc_start: 0.7976 (ttm110) cc_final: 0.7678 (ttm110) REVERT: W 126 LEU cc_start: 0.8608 (mt) cc_final: 0.8194 (mm) REVERT: X 5 ARG cc_start: 0.7540 (mtt180) cc_final: 0.7198 (mtt180) REVERT: X 8 ARG cc_start: 0.7702 (mtp180) cc_final: 0.7403 (mtp85) REVERT: X 12 LYS cc_start: 0.8044 (tptm) cc_final: 0.7646 (tptm) REVERT: X 14 ARG cc_start: 0.7450 (ttp80) cc_final: 0.6857 (ttp80) REVERT: X 15 SER cc_start: 0.7714 (m) cc_final: 0.7417 (p) REVERT: X 17 ARG cc_start: 0.8219 (tpp-160) cc_final: 0.7526 (tpm170) REVERT: X 20 GLN cc_start: 0.8364 (OUTLIER) cc_final: 0.7581 (mp10) REVERT: X 22 TRP cc_start: 0.8443 (m100) cc_final: 0.8239 (m100) REVERT: X 24 ASP cc_start: 0.7428 (t0) cc_final: 0.6351 (t0) REVERT: X 26 GLN cc_start: 0.7043 (mp10) cc_final: 0.5764 (mp10) REVERT: X 36 LEU cc_start: 0.7348 (tt) cc_final: 0.7063 (tt) REVERT: X 50 ILE cc_start: 0.8199 (mm) cc_final: 0.7941 (mm) REVERT: X 58 GLU cc_start: 0.7524 (mp0) cc_final: 0.7074 (mp0) REVERT: X 66 ILE cc_start: 0.8334 (mm) cc_final: 0.8134 (mm) REVERT: X 77 ASN cc_start: 0.8223 (p0) cc_final: 0.7905 (p0) REVERT: X 82 THR cc_start: 0.8598 (OUTLIER) cc_final: 0.8328 (p) REVERT: X 97 ASN cc_start: 0.8493 (t0) cc_final: 0.7538 (t0) REVERT: X 107 ARG cc_start: 0.8133 (mtp180) cc_final: 0.7604 (ttt90) REVERT: X 119 ARG cc_start: 0.8183 (mtt-85) cc_final: 0.7660 (mtt-85) REVERT: X 127 ASN cc_start: 0.8604 (t0) cc_final: 0.8324 (t0) REVERT: Y 13 MET cc_start: 0.7200 (ttm) cc_final: 0.6923 (ttm) REVERT: Y 20 ARG cc_start: 0.7985 (mtm-85) cc_final: 0.7566 (mtm180) REVERT: Y 23 MET cc_start: 0.7230 (pmm) cc_final: 0.6644 (pmm) REVERT: Y 47 MET cc_start: 0.8109 (ttt) cc_final: 0.7764 (ttt) REVERT: Y 53 ASP cc_start: 0.8155 (t0) cc_final: 0.7937 (t0) REVERT: Y 68 LYS cc_start: 0.7976 (mtpt) cc_final: 0.7678 (mtpt) REVERT: Y 76 TYR cc_start: 0.7514 (m-80) cc_final: 0.7130 (m-80) REVERT: Y 84 LYS cc_start: 0.8157 (ttmt) cc_final: 0.7822 (ttmt) REVERT: Y 85 ASN cc_start: 0.7991 (m-40) cc_final: 0.7214 (m-40) REVERT: Y 88 LYS cc_start: 0.7856 (mmtm) cc_final: 0.7612 (mmtm) REVERT: Y 97 TYR cc_start: 0.8267 (t80) cc_final: 0.7825 (t80) REVERT: Y 118 ARG cc_start: 0.7506 (ttt90) cc_final: 0.7221 (ttt90) REVERT: Y 122 LYS cc_start: 0.8129 (mtpt) cc_final: 0.7598 (mtpp) REVERT: Z 7 GLU cc_start: 0.7433 (pm20) cc_final: 0.7068 (pm20) REVERT: Z 15 ARG cc_start: 0.8464 (mtm180) cc_final: 0.8178 (mtm180) REVERT: Z 22 ARG cc_start: 0.7961 (mtt90) cc_final: 0.7756 (mtm180) REVERT: Z 41 LYS cc_start: 0.7801 (ttpt) cc_final: 0.7566 (ttpt) REVERT: Z 55 ILE cc_start: 0.8471 (mp) cc_final: 0.8214 (mp) REVERT: Z 71 ARG cc_start: 0.7943 (ptm-80) cc_final: 0.7517 (ptm-80) REVERT: b 18 LYS cc_start: 0.8233 (ttpp) cc_final: 0.7942 (ttpp) REVERT: b 33 MET cc_start: 0.7487 (ptt) cc_final: 0.7199 (ptt) REVERT: c 12 LYS cc_start: 0.8248 (ptmm) cc_final: 0.7850 (ptmt) REVERT: c 26 CYS cc_start: 0.8013 (m) cc_final: 0.7456 (m) REVERT: c 37 LYS cc_start: 0.8251 (mtmt) cc_final: 0.7636 (mtmt) REVERT: c 38 LYS cc_start: 0.7866 (tptm) cc_final: 0.7662 (tttm) REVERT: c 89 ARG cc_start: 0.7786 (ttp80) cc_final: 0.7257 (ttp80) REVERT: c 96 THR cc_start: 0.8579 (m) cc_final: 0.8286 (t) REVERT: d 16 LYS cc_start: 0.8329 (ttpt) cc_final: 0.8033 (ttpt) REVERT: d 20 ARG cc_start: 0.8413 (mtt-85) cc_final: 0.7558 (mtp-110) REVERT: d 27 CYS cc_start: 0.8021 (t) cc_final: 0.7454 (t) REVERT: d 31 ARG cc_start: 0.8206 (ptm160) cc_final: 0.7906 (ptm160) REVERT: d 33 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7311 (mt-10) REVERT: e 24 LYS cc_start: 0.7997 (ptpt) cc_final: 0.7632 (ptpt) REVERT: e 31 ARG cc_start: 0.8563 (ttp80) cc_final: 0.8316 (ttp80) REVERT: e 35 ARG cc_start: 0.7949 (ttt-90) cc_final: 0.7729 (tpp80) REVERT: g 132 MET cc_start: 0.5851 (ttp) cc_final: 0.4822 (ttp) REVERT: j 29 ASP cc_start: 0.7793 (m-30) cc_final: 0.7328 (t0) REVERT: j 37 ASP cc_start: 0.7349 (p0) cc_final: 0.7143 (p0) REVERT: j 39 THR cc_start: 0.8261 (m) cc_final: 0.7805 (p) REVERT: j 43 TRP cc_start: 0.8387 (m100) cc_final: 0.7608 (m100) REVERT: j 56 GLN cc_start: 0.8090 (tm-30) cc_final: 0.7857 (tm-30) REVERT: j 62 HIS cc_start: 0.6892 (OUTLIER) cc_final: 0.6361 (t-90) REVERT: j 64 HIS cc_start: 0.7693 (OUTLIER) cc_final: 0.7097 (t70) REVERT: j 91 ASP cc_start: 0.7266 (t0) cc_final: 0.7053 (t0) REVERT: j 100 ARG cc_start: 0.7967 (ttm110) cc_final: 0.7616 (ptp-170) REVERT: j 106 LYS cc_start: 0.7310 (mttt) cc_final: 0.6794 (mttt) REVERT: j 113 PHE cc_start: 0.8409 (OUTLIER) cc_final: 0.7004 (t80) REVERT: j 127 LYS cc_start: 0.7516 (mmtp) cc_final: 0.6771 (mmtp) REVERT: j 166 VAL cc_start: 0.7426 (m) cc_final: 0.7168 (p) REVERT: j 181 ASN cc_start: 0.7925 (t0) cc_final: 0.7629 (t0) REVERT: j 185 LYS cc_start: 0.6542 (mppt) cc_final: 0.6316 (mppt) REVERT: j 212 LYS cc_start: 0.8063 (tttm) cc_final: 0.7837 (tttm) REVERT: j 213 ASP cc_start: 0.8046 (p0) cc_final: 0.7663 (p0) REVERT: j 220 ASP cc_start: 0.6903 (p0) cc_final: 0.6161 (p0) REVERT: j 222 ASN cc_start: 0.8050 (p0) cc_final: 0.7657 (p0) REVERT: j 234 ASP cc_start: 0.7071 (t70) cc_final: 0.6800 (t70) REVERT: j 246 TYR cc_start: 0.7682 (t80) cc_final: 0.7398 (t80) REVERT: j 268 ASP cc_start: 0.7408 (OUTLIER) cc_final: 0.6950 (m-30) REVERT: j 269 GLU cc_start: 0.7899 (tp30) cc_final: 0.7204 (tp30) REVERT: j 296 GLN cc_start: 0.7323 (mm-40) cc_final: 0.7040 (mm-40) REVERT: j 299 PHE cc_start: 0.8315 (m-80) cc_final: 0.8025 (m-10) REVERT: j 304 ASP cc_start: 0.7686 (p0) cc_final: 0.7271 (p0) outliers start: 158 outliers final: 103 residues processed: 1926 average time/residue: 0.9758 time to fit residues: 2967.6734 Evaluate side-chains 1976 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 1851 time to evaluate : 4.682 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 624 THR Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 772 VAL Chi-restraints excluded: chain 1 residue 804 ASN Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 877 LEU Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 954 ASP Chi-restraints excluded: chain 1 residue 992 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1198 PHE Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 31 ASP Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 62 ARG Chi-restraints excluded: chain 4 residue 84 TYR Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain C residue 222 LYS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain F residue 79 PHE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 160 SER Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain G residue 132 ARG Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 215 LYS Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 157 LYS Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 114 ASN Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 171 GLU Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 60 CYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain M residue 8 ARG Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain N residue 34 LYS Chi-restraints excluded: chain N residue 94 LYS Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 65 LYS Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 25 CYS Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain S residue 41 ILE Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain S residue 77 GLU Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain U residue 5 THR Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 59 SER Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 22 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain W residue 111 MET Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 94 ILE Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 54 VAL Chi-restraints excluded: chain Y residue 74 MET Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 66 LYS Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 68 ILE Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain d residue 28 THR Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain e residue 15 GLN Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 64 HIS Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 74 ASP Chi-restraints excluded: chain j residue 113 PHE Chi-restraints excluded: chain j residue 198 VAL Chi-restraints excluded: chain j residue 219 TRP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain j residue 268 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 568 optimal weight: 1.9990 chunk 387 optimal weight: 0.1980 chunk 9 optimal weight: 6.9990 chunk 508 optimal weight: 0.8980 chunk 281 optimal weight: 1.9990 chunk 582 optimal weight: 0.9990 chunk 471 optimal weight: 0.4980 chunk 0 optimal weight: 10.0000 chunk 348 optimal weight: 0.0980 chunk 612 optimal weight: 0.9980 chunk 172 optimal weight: 2.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 917 ASN K 74 ASN K 148 ASN L 65 ASN M 44 HIS ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 31 ASN U 137 GLN Z 21 ASN b 49 HIS f 37 ASN j 119 GLN j 237 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7485 moved from start: 0.2560 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 86093 Z= 0.170 Angle : 0.548 9.997 124517 Z= 0.281 Chirality : 0.037 0.297 15341 Planarity : 0.004 0.056 9366 Dihedral : 22.655 179.917 33187 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.23 % Favored : 95.69 % Rotamer: Outliers : 4.02 % Allowed : 20.35 % Favored : 75.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: -0.43 (0.11), residues: 5434 helix: 0.99 (0.13), residues: 1690 sheet: -0.03 (0.16), residues: 1029 loop : -1.22 (0.11), residues: 2715 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP 11207 HIS 0.010 0.001 HIS I 9 PHE 0.028 0.001 PHE 1 808 TYR 0.020 0.001 TYR L 95 ARG 0.009 0.000 ARG T 86 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2056 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1865 time to evaluate : 4.905 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 609 LYS cc_start: 0.8655 (tttt) cc_final: 0.8129 (mptt) REVERT: 1 628 LYS cc_start: 0.7833 (pttm) cc_final: 0.7626 (pttm) REVERT: 1 642 THR cc_start: 0.7782 (p) cc_final: 0.7288 (p) REVERT: 1 698 MET cc_start: 0.6948 (ttm) cc_final: 0.6306 (ttm) REVERT: 1 736 GLN cc_start: 0.8262 (mm110) cc_final: 0.7930 (mm-40) REVERT: 1 739 GLU cc_start: 0.7913 (pp20) cc_final: 0.7464 (pp20) REVERT: 1 742 ASN cc_start: 0.8117 (m-40) cc_final: 0.7678 (m-40) REVERT: 1 808 PHE cc_start: 0.6483 (p90) cc_final: 0.5725 (p90) REVERT: 1 815 ARG cc_start: 0.8199 (mmp80) cc_final: 0.7742 (mmp80) REVERT: 1 834 LEU cc_start: 0.8087 (mt) cc_final: 0.7801 (mt) REVERT: 1 845 MET cc_start: 0.7918 (mmt) cc_final: 0.7305 (mmt) REVERT: 1 864 LYS cc_start: 0.6236 (tptt) cc_final: 0.5826 (tptt) REVERT: 1 874 ASP cc_start: 0.6915 (m-30) cc_final: 0.6567 (m-30) REVERT: 1 877 LEU cc_start: 0.6933 (OUTLIER) cc_final: 0.6643 (tt) REVERT: 1 884 GLU cc_start: 0.6851 (pt0) cc_final: 0.6398 (pt0) REVERT: 1 889 ILE cc_start: 0.7511 (mp) cc_final: 0.7247 (tp) REVERT: 1 894 GLU cc_start: 0.8012 (tt0) cc_final: 0.7679 (tp30) REVERT: 1 910 MET cc_start: 0.7119 (OUTLIER) cc_final: 0.6887 (mmp) REVERT: 1 923 LYS cc_start: 0.7719 (mmtt) cc_final: 0.7059 (mmtt) REVERT: 1 936 LYS cc_start: 0.8239 (mttm) cc_final: 0.7988 (mttm) REVERT: 1 940 LYS cc_start: 0.7844 (mmmt) cc_final: 0.7349 (mtmm) REVERT: 1 975 LYS cc_start: 0.7268 (ptpp) cc_final: 0.7006 (ptpp) REVERT: 1 979 LYS cc_start: 0.7643 (mptt) cc_final: 0.6885 (mttt) REVERT: 1 992 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.7384 (mt-10) REVERT: 1 1016 LYS cc_start: 0.8084 (pttp) cc_final: 0.7730 (ptmm) REVERT: 1 1040 ARG cc_start: 0.7551 (OUTLIER) cc_final: 0.7219 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7098 (m-30) cc_final: 0.6823 (m-30) REVERT: 1 1047 GLU cc_start: 0.7654 (pp20) cc_final: 0.7301 (pp20) REVERT: 1 1055 ARG cc_start: 0.8160 (mtp-110) cc_final: 0.7074 (mtp-110) REVERT: 1 1061 ILE cc_start: 0.7818 (mt) cc_final: 0.7583 (mm) REVERT: 1 1067 ASP cc_start: 0.7958 (m-30) cc_final: 0.7625 (m-30) REVERT: 1 1073 ARG cc_start: 0.8191 (mmm-85) cc_final: 0.7984 (mmm-85) REVERT: 1 1079 GLN cc_start: 0.7966 (tp-100) cc_final: 0.7578 (tp40) REVERT: 1 1080 LYS cc_start: 0.7504 (tmtt) cc_final: 0.7140 (ttmm) REVERT: 1 1081 GLN cc_start: 0.7685 (mt0) cc_final: 0.7399 (mm-40) REVERT: 1 1085 LYS cc_start: 0.8435 (ttmm) cc_final: 0.8086 (tppt) REVERT: 1 1100 TYR cc_start: 0.7514 (t80) cc_final: 0.7187 (t80) REVERT: 1 1118 GLN cc_start: 0.5971 (pp30) cc_final: 0.5616 (tm-30) REVERT: 1 1121 GLN cc_start: 0.7190 (mp10) cc_final: 0.6694 (mp10) REVERT: 1 1125 MET cc_start: 0.7076 (mmm) cc_final: 0.6629 (tpp) REVERT: 1 1155 GLN cc_start: 0.7423 (mp10) cc_final: 0.6921 (mp10) REVERT: 1 1164 ILE cc_start: 0.7858 (pt) cc_final: 0.7179 (mm) REVERT: 1 1171 MET cc_start: 0.7686 (tpp) cc_final: 0.7203 (tpt) REVERT: 1 1188 ARG cc_start: 0.8110 (tpm170) cc_final: 0.7680 (tpp-160) REVERT: 1 1198 PHE cc_start: 0.7831 (OUTLIER) cc_final: 0.7134 (t80) REVERT: 1 1201 GLU cc_start: 0.7639 (tt0) cc_final: 0.6757 (mp0) REVERT: 1 1206 ASP cc_start: 0.7784 (t0) cc_final: 0.6820 (t0) REVERT: 1 1215 LYS cc_start: 0.8727 (pptt) cc_final: 0.8280 (pttt) REVERT: 4 44 ASN cc_start: 0.7743 (p0) cc_final: 0.7030 (p0) REVERT: B 8 LEU cc_start: 0.7985 (mt) cc_final: 0.7703 (mm) REVERT: B 29 ASN cc_start: 0.7836 (m110) cc_final: 0.7382 (m110) REVERT: B 33 GLN cc_start: 0.7018 (mt0) cc_final: 0.6629 (mp10) REVERT: B 63 ARG cc_start: 0.8565 (mtt90) cc_final: 0.8337 (mmm-85) REVERT: B 69 GLU cc_start: 0.7542 (mp0) cc_final: 0.7169 (mp0) REVERT: B 74 VAL cc_start: 0.7646 (t) cc_final: 0.7266 (p) REVERT: B 85 ARG cc_start: 0.8051 (ttt-90) cc_final: 0.7532 (ttt-90) REVERT: B 110 ASN cc_start: 0.8107 (t0) cc_final: 0.7785 (t0) REVERT: B 113 GLN cc_start: 0.7923 (mt0) cc_final: 0.7512 (mt0) REVERT: B 120 ARG cc_start: 0.7931 (mtp-110) cc_final: 0.7731 (mtp-110) REVERT: B 149 ASN cc_start: 0.8362 (t0) cc_final: 0.7831 (t0) REVERT: B 174 MET cc_start: 0.7923 (mmm) cc_final: 0.7340 (tpp) REVERT: B 177 MET cc_start: 0.8088 (tpp) cc_final: 0.7582 (mmm) REVERT: B 183 LEU cc_start: 0.8155 (mt) cc_final: 0.7924 (tp) REVERT: B 185 MET cc_start: 0.7902 (mmt) cc_final: 0.7694 (mmt) REVERT: B 191 ARG cc_start: 0.7525 (mtt-85) cc_final: 0.7218 (mtt-85) REVERT: B 198 MET cc_start: 0.7847 (ptm) cc_final: 0.7568 (ptm) REVERT: B 200 ASP cc_start: 0.7451 (m-30) cc_final: 0.7052 (m-30) REVERT: C 34 LYS cc_start: 0.7708 (mmtm) cc_final: 0.7330 (tppt) REVERT: C 94 LYS cc_start: 0.7951 (tttm) cc_final: 0.7550 (tppt) REVERT: C 103 MET cc_start: 0.7584 (tmm) cc_final: 0.7092 (tmm) REVERT: C 110 MET cc_start: 0.7736 (tpp) cc_final: 0.7363 (tpp) REVERT: C 113 MET cc_start: 0.8065 (mtp) cc_final: 0.7828 (mtp) REVERT: C 115 LYS cc_start: 0.7935 (mptt) cc_final: 0.7354 (mmtm) REVERT: C 118 GLN cc_start: 0.8549 (pt0) cc_final: 0.8138 (pt0) REVERT: C 150 ILE cc_start: 0.8108 (mp) cc_final: 0.7832 (mp) REVERT: C 166 LYS cc_start: 0.7673 (ttpt) cc_final: 0.7453 (ttmt) REVERT: C 167 LYS cc_start: 0.7677 (tptp) cc_final: 0.7427 (tppt) REVERT: C 174 ARG cc_start: 0.8444 (tmm-80) cc_final: 0.7802 (tmm-80) REVERT: C 175 GLU cc_start: 0.7894 (tt0) cc_final: 0.7415 (tt0) REVERT: C 186 ASN cc_start: 0.8420 (m110) cc_final: 0.7814 (m-40) REVERT: C 187 LYS cc_start: 0.8091 (mmtp) cc_final: 0.7674 (mmtp) REVERT: C 191 ASP cc_start: 0.8064 (t70) cc_final: 0.7326 (t0) REVERT: C 195 LYS cc_start: 0.7808 (ttmt) cc_final: 0.7595 (mttt) REVERT: C 199 LYS cc_start: 0.8502 (tptt) cc_final: 0.8278 (tptt) REVERT: C 214 LYS cc_start: 0.8124 (mmmm) cc_final: 0.7484 (mmmt) REVERT: C 219 LYS cc_start: 0.7783 (mttm) cc_final: 0.7286 (mmmm) REVERT: C 228 LEU cc_start: 0.8089 (tp) cc_final: 0.7851 (tp) REVERT: C 229 MET cc_start: 0.8197 (tpp) cc_final: 0.7910 (tpp) REVERT: D 71 LYS cc_start: 0.8174 (ttpp) cc_final: 0.7912 (ttpp) REVERT: D 73 MET cc_start: 0.8394 (mtt) cc_final: 0.8127 (mtt) REVERT: D 89 LYS cc_start: 0.8523 (mttm) cc_final: 0.8322 (mttm) REVERT: D 92 GLU cc_start: 0.7464 (mp0) cc_final: 0.6875 (mp0) REVERT: D 98 LEU cc_start: 0.7708 (mp) cc_final: 0.6995 (tp) REVERT: D 121 ARG cc_start: 0.7144 (ttm-80) cc_final: 0.6707 (ttm-80) REVERT: D 176 LYS cc_start: 0.7800 (mtmm) cc_final: 0.7480 (mtmm) REVERT: D 212 LYS cc_start: 0.7849 (mmtp) cc_final: 0.7581 (mmmm) REVERT: D 213 LEU cc_start: 0.8561 (mt) cc_final: 0.8282 (mt) REVERT: D 215 MET cc_start: 0.8288 (mtt) cc_final: 0.7996 (mtm) REVERT: D 246 LYS cc_start: 0.8300 (tptm) cc_final: 0.8076 (tptm) REVERT: D 250 TYR cc_start: 0.7852 (t80) cc_final: 0.7341 (t80) REVERT: D 272 HIS cc_start: 0.8236 (t70) cc_final: 0.7552 (t70) REVERT: E 20 LEU cc_start: 0.8412 (mp) cc_final: 0.8106 (tp) REVERT: E 64 ILE cc_start: 0.8155 (mt) cc_final: 0.7822 (mp) REVERT: E 66 MET cc_start: 0.7795 (mmm) cc_final: 0.7400 (mmm) REVERT: E 79 ASP cc_start: 0.7456 (t0) cc_final: 0.6994 (t0) REVERT: E 129 ILE cc_start: 0.8613 (OUTLIER) cc_final: 0.8191 (mp) REVERT: E 168 LYS cc_start: 0.7757 (mmtt) cc_final: 0.7271 (mmtt) REVERT: E 174 LYS cc_start: 0.8224 (mmmm) cc_final: 0.7834 (mmmm) REVERT: E 175 PHE cc_start: 0.8308 (t80) cc_final: 0.8060 (t80) REVERT: E 180 LEU cc_start: 0.7264 (tp) cc_final: 0.6821 (tp) REVERT: E 195 ILE cc_start: 0.8288 (mm) cc_final: 0.7976 (mt) REVERT: E 206 ASP cc_start: 0.7281 (t0) cc_final: 0.7036 (t0) REVERT: E 212 ASP cc_start: 0.7587 (t0) cc_final: 0.7189 (t0) REVERT: E 214 ASN cc_start: 0.8578 (t0) cc_final: 0.8066 (t0) REVERT: E 226 PHE cc_start: 0.7933 (t80) cc_final: 0.6870 (t80) REVERT: E 227 VAL cc_start: 0.7813 (t) cc_final: 0.7464 (t) REVERT: E 233 LYS cc_start: 0.8108 (tppp) cc_final: 0.7629 (tppp) REVERT: E 236 ILE cc_start: 0.8539 (OUTLIER) cc_final: 0.7984 (mm) REVERT: E 238 LEU cc_start: 0.8106 (mp) cc_final: 0.7902 (mp) REVERT: E 242 LYS cc_start: 0.8438 (mmpt) cc_final: 0.8052 (mmpt) REVERT: E 248 ILE cc_start: 0.8260 (tp) cc_final: 0.8020 (mm) REVERT: E 252 ARG cc_start: 0.8115 (ttp-170) cc_final: 0.7636 (ttp-170) REVERT: E 254 LYS cc_start: 0.8217 (tttm) cc_final: 0.7859 (tttm) REVERT: F 50 ILE cc_start: 0.7786 (mt) cc_final: 0.7553 (mt) REVERT: F 62 LYS cc_start: 0.8480 (ttmm) cc_final: 0.8270 (ttmm) REVERT: F 66 ILE cc_start: 0.8201 (tp) cc_final: 0.7997 (tp) REVERT: F 70 THR cc_start: 0.8315 (m) cc_final: 0.7993 (p) REVERT: F 89 GLU cc_start: 0.6904 (mp0) cc_final: 0.6275 (mp0) REVERT: F 94 ARG cc_start: 0.7460 (ptt180) cc_final: 0.7157 (ptt180) REVERT: F 124 ARG cc_start: 0.7965 (mtp85) cc_final: 0.7479 (mtp85) REVERT: F 143 ARG cc_start: 0.7785 (tpt-90) cc_final: 0.7470 (tpt-90) REVERT: F 157 MET cc_start: 0.7999 (mmm) cc_final: 0.7571 (tpp) REVERT: F 166 TYR cc_start: 0.8489 (p90) cc_final: 0.7939 (p90) REVERT: F 177 LEU cc_start: 0.8086 (mt) cc_final: 0.7885 (mm) REVERT: F 201 LYS cc_start: 0.8170 (mttm) cc_final: 0.7769 (mmtt) REVERT: F 212 GLU cc_start: 0.8357 (tp30) cc_final: 0.7827 (tp30) REVERT: G 1 MET cc_start: 0.7452 (tpp) cc_final: 0.6837 (tpp) REVERT: G 7 PHE cc_start: 0.7223 (t80) cc_final: 0.6908 (t80) REVERT: G 14 LYS cc_start: 0.7528 (ttmt) cc_final: 0.7306 (ttmm) REVERT: G 25 ARG cc_start: 0.8146 (mmm-85) cc_final: 0.7560 (mmm-85) REVERT: G 58 LYS cc_start: 0.8189 (mtmt) cc_final: 0.7546 (pptt) REVERT: G 70 HIS cc_start: 0.6700 (m-70) cc_final: 0.6124 (t-90) REVERT: G 109 LEU cc_start: 0.7851 (tp) cc_final: 0.7479 (tp) REVERT: G 132 ARG cc_start: 0.7475 (OUTLIER) cc_final: 0.7105 (ptm160) REVERT: G 133 LEU cc_start: 0.7834 (mm) cc_final: 0.7315 (mm) REVERT: G 142 ARG cc_start: 0.7623 (mtt90) cc_final: 0.7244 (mtt90) REVERT: G 147 LEU cc_start: 0.8089 (mt) cc_final: 0.7796 (mp) REVERT: G 150 GLU cc_start: 0.7744 (tm-30) cc_final: 0.6996 (tm-30) REVERT: G 156 TYR cc_start: 0.7614 (m-80) cc_final: 0.7044 (m-80) REVERT: G 178 ARG cc_start: 0.7869 (ttm-80) cc_final: 0.7618 (ttm-80) REVERT: G 179 LEU cc_start: 0.7763 (tt) cc_final: 0.7530 (tt) REVERT: G 185 LEU cc_start: 0.7802 (mm) cc_final: 0.7472 (mm) REVERT: G 188 LYS cc_start: 0.7992 (tttm) cc_final: 0.7628 (mtpp) REVERT: G 189 ARG cc_start: 0.8185 (ptp90) cc_final: 0.7984 (ptp90) REVERT: G 192 ILE cc_start: 0.8269 (tp) cc_final: 0.7882 (tp) REVERT: G 200 LYS cc_start: 0.7383 (pttm) cc_final: 0.6967 (pttm) REVERT: H 49 LYS cc_start: 0.6798 (mmmt) cc_final: 0.6405 (mmtt) REVERT: H 50 GLU cc_start: 0.7025 (pp20) cc_final: 0.6310 (pp20) REVERT: H 58 LYS cc_start: 0.7497 (mmtp) cc_final: 0.7174 (mmtm) REVERT: H 74 LYS cc_start: 0.8206 (tmtt) cc_final: 0.7626 (tmtt) REVERT: H 103 LYS cc_start: 0.7117 (tmmt) cc_final: 0.6723 (tmmt) REVERT: H 126 HIS cc_start: 0.7700 (m-70) cc_final: 0.7375 (m-70) REVERT: H 143 ARG cc_start: 0.7457 (mmt90) cc_final: 0.7183 (mmt90) REVERT: H 145 ARG cc_start: 0.7141 (ttm-80) cc_final: 0.6838 (ttm-80) REVERT: H 158 LEU cc_start: 0.7792 (mp) cc_final: 0.7375 (mt) REVERT: H 167 GLU cc_start: 0.7654 (tm-30) cc_final: 0.7241 (tm-30) REVERT: H 171 GLU cc_start: 0.8309 (tp30) cc_final: 0.7828 (tp30) REVERT: H 188 GLU cc_start: 0.6442 (mp0) cc_final: 0.5576 (mp0) REVERT: I 6 ASP cc_start: 0.8027 (p0) cc_final: 0.7723 (p0) REVERT: I 8 TRP cc_start: 0.8401 (p-90) cc_final: 0.7982 (p-90) REVERT: I 17 LYS cc_start: 0.7396 (tppt) cc_final: 0.6999 (tppt) REVERT: I 18 ARG cc_start: 0.8293 (ttm110) cc_final: 0.7938 (ttm110) REVERT: I 28 GLU cc_start: 0.7955 (mm-30) cc_final: 0.7620 (mm-30) REVERT: I 53 LYS cc_start: 0.8025 (ptpp) cc_final: 0.7704 (ptpp) REVERT: I 75 LYS cc_start: 0.7944 (ttmt) cc_final: 0.7671 (ttmt) REVERT: I 77 ARG cc_start: 0.8177 (ttp80) cc_final: 0.7906 (ttm110) REVERT: I 79 ILE cc_start: 0.8004 (mm) cc_final: 0.7717 (mm) REVERT: I 84 ASN cc_start: 0.7873 (t0) cc_final: 0.7508 (t0) REVERT: I 89 GLU cc_start: 0.7072 (tp30) cc_final: 0.6855 (tp30) REVERT: I 96 LEU cc_start: 0.7954 (mt) cc_final: 0.7657 (mm) REVERT: I 116 HIS cc_start: 0.7799 (t-90) cc_final: 0.7252 (t70) REVERT: I 119 LEU cc_start: 0.7403 (mm) cc_final: 0.7114 (mp) REVERT: I 121 LEU cc_start: 0.6852 (mt) cc_final: 0.6480 (mt) REVERT: I 193 LYS cc_start: 0.7798 (mmtm) cc_final: 0.7419 (mmtm) REVERT: I 199 LEU cc_start: 0.7771 (mt) cc_final: 0.7501 (mt) REVERT: I 201 LYS cc_start: 0.8570 (tppp) cc_final: 0.8102 (tppp) REVERT: J 18 ARG cc_start: 0.7952 (mtt-85) cc_final: 0.7677 (mtt-85) REVERT: J 30 LYS cc_start: 0.7693 (mmtm) cc_final: 0.7336 (mmmt) REVERT: J 35 TYR cc_start: 0.8112 (m-80) cc_final: 0.7788 (m-10) REVERT: J 42 GLU cc_start: 0.8189 (mt-10) cc_final: 0.7657 (mt-10) REVERT: J 55 LYS cc_start: 0.7786 (ttpp) cc_final: 0.7459 (ttpp) REVERT: J 58 ARG cc_start: 0.7571 (ttm110) cc_final: 0.7273 (ttm110) REVERT: J 63 LEU cc_start: 0.7829 (mt) cc_final: 0.7400 (mp) REVERT: J 65 GLU cc_start: 0.7506 (mm-30) cc_final: 0.7237 (mm-30) REVERT: J 71 LEU cc_start: 0.7809 (mm) cc_final: 0.7551 (mt) REVERT: J 83 ARG cc_start: 0.7994 (ttt90) cc_final: 0.7455 (ttt-90) REVERT: J 84 ILE cc_start: 0.8547 (tp) cc_final: 0.8245 (tp) REVERT: J 101 LYS cc_start: 0.7803 (ptmm) cc_final: 0.7106 (ptmm) REVERT: J 105 PHE cc_start: 0.8450 (m-80) cc_final: 0.8132 (m-80) REVERT: J 106 LEU cc_start: 0.8415 (mt) cc_final: 0.8030 (mm) REVERT: J 108 ARG cc_start: 0.8228 (mmm160) cc_final: 0.7899 (mmm160) REVERT: J 129 LEU cc_start: 0.7635 (OUTLIER) cc_final: 0.7287 (mt) REVERT: J 134 HIS cc_start: 0.7745 (m-70) cc_final: 0.7366 (m-70) REVERT: J 150 ARG cc_start: 0.8180 (ttm170) cc_final: 0.7274 (ttm170) REVERT: J 161 LEU cc_start: 0.7953 (OUTLIER) cc_final: 0.7748 (mt) REVERT: K 32 ASP cc_start: 0.7797 (t0) cc_final: 0.7473 (t0) REVERT: K 36 GLN cc_start: 0.8064 (tm-30) cc_final: 0.7679 (tm-30) REVERT: K 47 LYS cc_start: 0.8255 (mmtp) cc_final: 0.7984 (mmtp) REVERT: K 59 LYS cc_start: 0.7919 (ptmm) cc_final: 0.7649 (ptmm) REVERT: K 76 MET cc_start: 0.8338 (tpt) cc_final: 0.8034 (tpt) REVERT: K 77 MET cc_start: 0.8136 (ptt) cc_final: 0.7875 (ptp) REVERT: K 88 MET cc_start: 0.8223 (OUTLIER) cc_final: 0.7999 (ttp) REVERT: K 91 ARG cc_start: 0.8382 (ptt90) cc_final: 0.8070 (ttp80) REVERT: K 98 GLU cc_start: 0.8031 (tp30) cc_final: 0.7415 (tp30) REVERT: K 149 GLN cc_start: 0.8664 (mt0) cc_final: 0.8380 (mt0) REVERT: K 179 ASN cc_start: 0.7840 (m-40) cc_final: 0.7579 (m-40) REVERT: K 184 SER cc_start: 0.8783 (t) cc_final: 0.8274 (t) REVERT: K 185 SER cc_start: 0.8405 (t) cc_final: 0.8147 (p) REVERT: K 186 ASN cc_start: 0.8536 (m-40) cc_final: 0.8167 (m-40) REVERT: K 193 LYS cc_start: 0.7892 (ttpp) cc_final: 0.7520 (tttt) REVERT: L 4 ILE cc_start: 0.7581 (OUTLIER) cc_final: 0.7328 (mt) REVERT: L 20 LYS cc_start: 0.7938 (mmmm) cc_final: 0.7615 (mmmm) REVERT: L 35 ARG cc_start: 0.7923 (tpp-160) cc_final: 0.7522 (ttt180) REVERT: L 49 GLU cc_start: 0.7790 (pm20) cc_final: 0.7256 (pm20) REVERT: L 71 ARG cc_start: 0.7680 (mtt-85) cc_final: 0.7322 (mtt-85) REVERT: L 73 LEU cc_start: 0.7957 (mt) cc_final: 0.7718 (mt) REVERT: L 81 LYS cc_start: 0.8159 (mtpp) cc_final: 0.7571 (mtpp) REVERT: L 104 LYS cc_start: 0.6541 (ptmm) cc_final: 0.6158 (ptmm) REVERT: L 121 GLN cc_start: 0.7642 (mm-40) cc_final: 0.7132 (mm-40) REVERT: M 21 MET cc_start: 0.8327 (tpp) cc_final: 0.7869 (tpp) REVERT: M 26 ASP cc_start: 0.7645 (p0) cc_final: 0.7374 (p0) REVERT: M 29 MET cc_start: 0.8124 (ttt) cc_final: 0.7638 (ttp) REVERT: M 49 MET cc_start: 0.8332 (mmm) cc_final: 0.7906 (mmm) REVERT: M 53 LYS cc_start: 0.8296 (OUTLIER) cc_final: 0.7955 (tttp) REVERT: M 71 LEU cc_start: 0.8728 (tp) cc_final: 0.8499 (tt) REVERT: M 77 GLN cc_start: 0.7775 (tp40) cc_final: 0.7225 (tp40) REVERT: M 80 ARG cc_start: 0.8242 (mtm110) cc_final: 0.7771 (mtm110) REVERT: N 9 LYS cc_start: 0.7665 (mmtm) cc_final: 0.7303 (mmtm) REVERT: N 28 LEU cc_start: 0.8143 (mt) cc_final: 0.7817 (mm) REVERT: N 35 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7249 (mm-30) REVERT: N 36 GLN cc_start: 0.8621 (mm-40) cc_final: 0.8109 (mm-40) REVERT: N 39 LYS cc_start: 0.8201 (mtpt) cc_final: 0.7967 (ttmm) REVERT: N 43 LYS cc_start: 0.7849 (mtmt) cc_final: 0.7601 (mtmt) REVERT: N 70 LYS cc_start: 0.7643 (mtmm) cc_final: 0.7328 (mttm) REVERT: N 73 ARG cc_start: 0.6955 (tpp80) cc_final: 0.6633 (tpp80) REVERT: N 107 LYS cc_start: 0.7531 (mmmt) cc_final: 0.7263 (mmtt) REVERT: N 109 LYS cc_start: 0.7573 (mmtp) cc_final: 0.7347 (mmtp) REVERT: N 122 ILE cc_start: 0.8257 (mt) cc_final: 0.8011 (mt) REVERT: N 129 TYR cc_start: 0.7272 (m-10) cc_final: 0.7020 (m-80) REVERT: N 140 LYS cc_start: 0.7813 (mttm) cc_final: 0.7496 (mttm) REVERT: O 12 MET cc_start: 0.4317 (ppp) cc_final: 0.3846 (ppp) REVERT: P 26 ASN cc_start: 0.8082 (m-40) cc_final: 0.7757 (m-40) REVERT: P 75 MET cc_start: 0.7873 (tmm) cc_final: 0.7358 (tmm) REVERT: P 98 ARG cc_start: 0.7041 (tmt170) cc_final: 0.6758 (tmt170) REVERT: P 117 ARG cc_start: 0.7932 (mmm-85) cc_final: 0.7571 (ttm-80) REVERT: P 140 THR cc_start: 0.7931 (p) cc_final: 0.7455 (p) REVERT: P 142 ARG cc_start: 0.7317 (ttt180) cc_final: 0.6755 (mtp180) REVERT: Q 25 LEU cc_start: 0.8373 (mt) cc_final: 0.7994 (mt) REVERT: Q 41 GLN cc_start: 0.8107 (mp10) cc_final: 0.7582 (mp10) REVERT: Q 66 GLU cc_start: 0.7694 (mt-10) cc_final: 0.7452 (mt-10) REVERT: Q 70 MET cc_start: 0.8590 (tmm) cc_final: 0.8266 (tmm) REVERT: Q 72 LYS cc_start: 0.7969 (mmtt) cc_final: 0.7427 (mmtt) REVERT: Q 82 ASP cc_start: 0.8060 (p0) cc_final: 0.7573 (p0) REVERT: Q 86 LEU cc_start: 0.8131 (mt) cc_final: 0.7902 (mp) REVERT: Q 89 MET cc_start: 0.8435 (mtm) cc_final: 0.7909 (mtp) REVERT: Q 93 MET cc_start: 0.7748 (tpt) cc_final: 0.7523 (tpp) REVERT: Q 127 LYS cc_start: 0.8438 (ttmm) cc_final: 0.8088 (ttmm) REVERT: R 45 ARG cc_start: 0.7806 (mmm-85) cc_final: 0.7481 (mmm-85) REVERT: R 48 GLN cc_start: 0.8323 (tt0) cc_final: 0.8087 (tt0) REVERT: R 50 LYS cc_start: 0.8492 (mmtt) cc_final: 0.8259 (mmtp) REVERT: R 71 ARG cc_start: 0.7208 (ptt-90) cc_final: 0.6844 (ptt-90) REVERT: R 82 TYR cc_start: 0.8404 (m-80) cc_final: 0.8057 (m-10) REVERT: S 11 LYS cc_start: 0.8348 (tppt) cc_final: 0.7896 (tppt) REVERT: S 26 ASN cc_start: 0.7891 (m110) cc_final: 0.7628 (m-40) REVERT: S 47 ARG cc_start: 0.8295 (tmm160) cc_final: 0.7874 (ttp-170) REVERT: S 60 ARG cc_start: 0.8163 (ptm160) cc_final: 0.7537 (ptm160) REVERT: S 67 ARG cc_start: 0.8005 (ttp-170) cc_final: 0.7497 (ttp-170) REVERT: S 77 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7445 (pp20) REVERT: S 103 LYS cc_start: 0.7195 (tppp) cc_final: 0.6869 (tppp) REVERT: T 8 LYS cc_start: 0.8713 (tptm) cc_final: 0.8051 (tptm) REVERT: T 14 ARG cc_start: 0.8386 (tpp-160) cc_final: 0.7447 (tpp-160) REVERT: T 23 ARG cc_start: 0.8523 (mtm180) cc_final: 0.8037 (mtm180) REVERT: T 38 ARG cc_start: 0.7966 (mtm110) cc_final: 0.7610 (mtm110) REVERT: T 46 ARG cc_start: 0.8632 (ttm110) cc_final: 0.8338 (ttm110) REVERT: T 58 GLU cc_start: 0.8346 (pt0) cc_final: 0.8121 (pt0) REVERT: T 74 PRO cc_start: 0.8135 (Cg_endo) cc_final: 0.7755 (Cg_exo) REVERT: T 94 LYS cc_start: 0.8657 (ptpp) cc_final: 0.8295 (ptpp) REVERT: T 106 LYS cc_start: 0.8400 (tptt) cc_final: 0.7986 (tptt) REVERT: T 112 GLU cc_start: 0.7713 (tp30) cc_final: 0.7188 (tp30) REVERT: T 116 LYS cc_start: 0.8543 (tppp) cc_final: 0.8069 (tppp) REVERT: T 134 GLN cc_start: 0.8117 (mp10) cc_final: 0.7735 (mp10) REVERT: U 41 LYS cc_start: 0.8258 (tttt) cc_final: 0.7865 (ttpt) REVERT: U 53 PHE cc_start: 0.8572 (t80) cc_final: 0.8261 (t80) REVERT: U 64 LEU cc_start: 0.8475 (mp) cc_final: 0.8138 (mp) REVERT: U 65 TYR cc_start: 0.9051 (t80) cc_final: 0.8821 (t80) REVERT: U 82 ARG cc_start: 0.7758 (ttp80) cc_final: 0.7514 (ttp-170) REVERT: U 129 ARG cc_start: 0.8049 (ttm-80) cc_final: 0.7215 (ttm-80) REVERT: U 133 ARG cc_start: 0.8364 (tpp80) cc_final: 0.7920 (tpp80) REVERT: V 21 ARG cc_start: 0.7613 (OUTLIER) cc_final: 0.7382 (ptp-110) REVERT: V 28 ASN cc_start: 0.7772 (t0) cc_final: 0.7171 (t0) REVERT: V 46 LYS cc_start: 0.8386 (mtpt) cc_final: 0.8037 (mppt) REVERT: V 67 LYS cc_start: 0.7901 (mmtp) cc_final: 0.7666 (mttp) REVERT: V 111 GLU cc_start: 0.7083 (tp30) cc_final: 0.6483 (tp30) REVERT: V 112 VAL cc_start: 0.7694 (OUTLIER) cc_final: 0.7139 (m) REVERT: W 20 ARG cc_start: 0.8126 (tpt90) cc_final: 0.7107 (tpt90) REVERT: W 28 ARG cc_start: 0.8343 (ptm-80) cc_final: 0.8010 (ptm-80) REVERT: W 41 MET cc_start: 0.8026 (mtp) cc_final: 0.7667 (ttp) REVERT: W 64 ASN cc_start: 0.8200 (m-40) cc_final: 0.7943 (m-40) REVERT: W 88 LYS cc_start: 0.7524 (ttpp) cc_final: 0.6937 (ttpp) REVERT: W 92 ASN cc_start: 0.8195 (t0) cc_final: 0.7954 (t0) REVERT: W 111 MET cc_start: 0.7922 (OUTLIER) cc_final: 0.7619 (ptm) REVERT: W 118 ARG cc_start: 0.8003 (ttm110) cc_final: 0.7715 (ttm110) REVERT: W 126 LEU cc_start: 0.8595 (mt) cc_final: 0.8171 (mm) REVERT: X 5 ARG cc_start: 0.7546 (mtt180) cc_final: 0.7196 (mtt180) REVERT: X 8 ARG cc_start: 0.7761 (mtp180) cc_final: 0.7403 (mtp85) REVERT: X 12 LYS cc_start: 0.8030 (tptm) cc_final: 0.7671 (tptm) REVERT: X 14 ARG cc_start: 0.7429 (ttp80) cc_final: 0.6854 (ttp80) REVERT: X 15 SER cc_start: 0.7721 (m) cc_final: 0.7436 (p) REVERT: X 17 ARG cc_start: 0.8208 (tpp-160) cc_final: 0.7493 (tpm170) REVERT: X 20 GLN cc_start: 0.8309 (OUTLIER) cc_final: 0.7583 (mp10) REVERT: X 24 ASP cc_start: 0.7451 (t0) cc_final: 0.6445 (t0) REVERT: X 26 GLN cc_start: 0.7043 (mp10) cc_final: 0.5751 (mp10) REVERT: X 36 LEU cc_start: 0.7366 (tt) cc_final: 0.7071 (tt) REVERT: X 50 ILE cc_start: 0.8190 (mm) cc_final: 0.7949 (mm) REVERT: X 58 GLU cc_start: 0.7529 (mp0) cc_final: 0.7083 (mp0) REVERT: X 66 ILE cc_start: 0.8407 (mm) cc_final: 0.8044 (mm) REVERT: X 77 ASN cc_start: 0.8172 (p0) cc_final: 0.7841 (p0) REVERT: X 82 THR cc_start: 0.8566 (OUTLIER) cc_final: 0.8298 (p) REVERT: X 97 ASN cc_start: 0.8485 (t0) cc_final: 0.7523 (t0) REVERT: X 107 ARG cc_start: 0.8130 (mtp180) cc_final: 0.7594 (ttt90) REVERT: X 119 ARG cc_start: 0.8196 (mtt-85) cc_final: 0.7466 (mtt-85) REVERT: X 127 ASN cc_start: 0.8602 (t0) cc_final: 0.8322 (t0) REVERT: Y 13 MET cc_start: 0.7167 (ttm) cc_final: 0.6871 (ttm) REVERT: Y 23 MET cc_start: 0.7246 (pmm) cc_final: 0.6641 (pmm) REVERT: Y 47 MET cc_start: 0.8112 (ttt) cc_final: 0.7758 (ttt) REVERT: Y 51 THR cc_start: 0.7617 (m) cc_final: 0.7276 (t) REVERT: Y 53 ASP cc_start: 0.8102 (t0) cc_final: 0.7870 (t0) REVERT: Y 68 LYS cc_start: 0.8021 (mtpt) cc_final: 0.7678 (mtpt) REVERT: Y 84 LYS cc_start: 0.8162 (ttmt) cc_final: 0.7809 (ttmt) REVERT: Y 85 ASN cc_start: 0.7963 (m-40) cc_final: 0.7150 (m-40) REVERT: Y 88 LYS cc_start: 0.7860 (mmtm) cc_final: 0.7614 (mmtm) REVERT: Y 97 TYR cc_start: 0.8239 (t80) cc_final: 0.7801 (t80) REVERT: Y 118 ARG cc_start: 0.7507 (ttt90) cc_final: 0.7219 (ttt90) REVERT: Y 122 LYS cc_start: 0.8124 (mtpt) cc_final: 0.7592 (mtpp) REVERT: Z 7 GLU cc_start: 0.7429 (pm20) cc_final: 0.7056 (pm20) REVERT: Z 15 ARG cc_start: 0.8521 (mtm180) cc_final: 0.8172 (mtm180) REVERT: Z 41 LYS cc_start: 0.7801 (ttpt) cc_final: 0.7560 (ttpt) REVERT: Z 55 ILE cc_start: 0.8478 (mp) cc_final: 0.8223 (mp) REVERT: Z 71 ARG cc_start: 0.7869 (ptm-80) cc_final: 0.7395 (ptm-80) REVERT: b 18 LYS cc_start: 0.8242 (ttpp) cc_final: 0.7847 (ttpt) REVERT: b 33 MET cc_start: 0.7469 (ptt) cc_final: 0.7208 (ptt) REVERT: c 12 LYS cc_start: 0.8160 (ptmm) cc_final: 0.7853 (ptmt) REVERT: c 26 CYS cc_start: 0.7824 (m) cc_final: 0.7414 (m) REVERT: c 37 LYS cc_start: 0.8246 (mtmt) cc_final: 0.7625 (mtmt) REVERT: c 89 ARG cc_start: 0.7784 (ttp80) cc_final: 0.7218 (ttp80) REVERT: c 96 THR cc_start: 0.8589 (m) cc_final: 0.8293 (t) REVERT: d 16 LYS cc_start: 0.8342 (ttpt) cc_final: 0.8050 (ttpt) REVERT: d 20 ARG cc_start: 0.8336 (mtt-85) cc_final: 0.7474 (mtp-110) REVERT: d 27 CYS cc_start: 0.7990 (t) cc_final: 0.7388 (t) REVERT: d 31 ARG cc_start: 0.8181 (ptm160) cc_final: 0.7909 (ptm160) REVERT: e 24 LYS cc_start: 0.8036 (ptpt) cc_final: 0.7624 (ptpt) REVERT: e 31 ARG cc_start: 0.8573 (ttp80) cc_final: 0.8184 (ttp80) REVERT: e 35 ARG cc_start: 0.7985 (ttt-90) cc_final: 0.7738 (tpp80) REVERT: g 132 MET cc_start: 0.5794 (ttp) cc_final: 0.4771 (ttp) REVERT: j 29 ASP cc_start: 0.7795 (m-30) cc_final: 0.7295 (t0) REVERT: j 39 THR cc_start: 0.8253 (m) cc_final: 0.7778 (p) REVERT: j 43 TRP cc_start: 0.8375 (m100) cc_final: 0.7586 (m100) REVERT: j 56 GLN cc_start: 0.8107 (tm-30) cc_final: 0.7883 (tm-30) REVERT: j 57 ARG cc_start: 0.7325 (ttm-80) cc_final: 0.6855 (ttm110) REVERT: j 62 HIS cc_start: 0.6822 (OUTLIER) cc_final: 0.6321 (t-90) REVERT: j 64 HIS cc_start: 0.7718 (OUTLIER) cc_final: 0.7148 (t70) REVERT: j 90 TRP cc_start: 0.7342 (m100) cc_final: 0.6580 (m100) REVERT: j 100 ARG cc_start: 0.7956 (ttm110) cc_final: 0.7599 (ptp-170) REVERT: j 106 LYS cc_start: 0.7517 (mttt) cc_final: 0.6887 (mttt) REVERT: j 113 PHE cc_start: 0.8434 (OUTLIER) cc_final: 0.6933 (t80) REVERT: j 116 ASP cc_start: 0.8543 (p0) cc_final: 0.8340 (p0) REVERT: j 127 LYS cc_start: 0.7475 (mmtp) cc_final: 0.6864 (mttp) REVERT: j 166 VAL cc_start: 0.7429 (m) cc_final: 0.7171 (p) REVERT: j 181 ASN cc_start: 0.7909 (t0) cc_final: 0.7597 (t0) REVERT: j 185 LYS cc_start: 0.6594 (mppt) cc_final: 0.6351 (mppt) REVERT: j 212 LYS cc_start: 0.8089 (tttm) cc_final: 0.7712 (tttm) REVERT: j 213 ASP cc_start: 0.8043 (p0) cc_final: 0.7706 (p0) REVERT: j 220 ASP cc_start: 0.6902 (p0) cc_final: 0.6138 (p0) REVERT: j 222 ASN cc_start: 0.8033 (p0) cc_final: 0.7635 (p0) REVERT: j 234 ASP cc_start: 0.7046 (t70) cc_final: 0.6744 (t70) REVERT: j 246 TYR cc_start: 0.7667 (t80) cc_final: 0.7366 (t80) REVERT: j 268 ASP cc_start: 0.7436 (OUTLIER) cc_final: 0.6975 (m-30) REVERT: j 269 GLU cc_start: 0.7887 (tp30) cc_final: 0.7206 (tp30) REVERT: j 296 GLN cc_start: 0.7294 (mm-40) cc_final: 0.7046 (mm-40) REVERT: j 299 PHE cc_start: 0.8300 (m-80) cc_final: 0.8027 (m-10) REVERT: j 304 ASP cc_start: 0.7555 (p0) cc_final: 0.7176 (p0) outliers start: 191 outliers final: 124 residues processed: 1931 average time/residue: 0.9557 time to fit residues: 2912.5516 Evaluate side-chains 1963 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 147 poor density : 1816 time to evaluate : 4.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 624 THR Chi-restraints excluded: chain 1 residue 627 ASP Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 726 VAL Chi-restraints excluded: chain 1 residue 772 VAL Chi-restraints excluded: chain 1 residue 821 VAL Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 877 LEU Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 954 ASP Chi-restraints excluded: chain 1 residue 990 SER Chi-restraints excluded: chain 1 residue 992 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1033 VAL Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1198 PHE Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 31 ASP Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 76 ILE Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain D residue 108 LYS Chi-restraints excluded: chain D residue 117 ARG Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 236 ILE Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 79 PHE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 160 SER Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 132 ARG Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 215 LYS Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 78 ARG Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 157 LYS Chi-restraints excluded: chain J residue 28 GLU Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 156 HIS Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 44 LYS Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 171 GLU Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 60 CYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain N residue 34 LYS Chi-restraints excluded: chain N residue 94 LYS Chi-restraints excluded: chain O residue 22 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 75 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 25 CYS Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 41 ILE Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain S residue 77 GLU Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain T residue 79 ILE Chi-restraints excluded: chain U residue 5 THR Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 VAL Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 22 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain W residue 94 LEU Chi-restraints excluded: chain W residue 111 MET Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 94 ILE Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 54 VAL Chi-restraints excluded: chain Y residue 74 MET Chi-restraints excluded: chain Y residue 117 VAL Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain c residue 40 VAL Chi-restraints excluded: chain d residue 28 THR Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain e residue 15 GLN Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 64 HIS Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 113 PHE Chi-restraints excluded: chain j residue 138 CYS Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 192 THR Chi-restraints excluded: chain j residue 198 VAL Chi-restraints excluded: chain j residue 219 TRP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain j residue 268 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 229 optimal weight: 2.9990 chunk 614 optimal weight: 0.6980 chunk 134 optimal weight: 1.9990 chunk 400 optimal weight: 1.9990 chunk 168 optimal weight: 2.9990 chunk 683 optimal weight: 1.9990 chunk 567 optimal weight: 3.9990 chunk 316 optimal weight: 4.9990 chunk 56 optimal weight: 0.0670 chunk 225 optimal weight: 1.9990 chunk 358 optimal weight: 0.9990 overall best weight: 1.1524 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 667 GLN ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 804 ASN 1 917 ASN K 74 ASN K 83 ASN K 148 ASN ** M 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 62 GLN ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 15 ASN a 64 ASN b 49 HIS j 64 HIS j 119 GLN j 237 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7511 moved from start: 0.2741 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 86093 Z= 0.296 Angle : 0.615 10.645 124517 Z= 0.313 Chirality : 0.041 0.323 15341 Planarity : 0.004 0.072 9366 Dihedral : 22.666 178.320 33179 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.75 % Favored : 95.18 % Rotamer: Outliers : 4.78 % Allowed : 20.68 % Favored : 74.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: -0.48 (0.11), residues: 5434 helix: 0.89 (0.13), residues: 1690 sheet: 0.00 (0.16), residues: 1007 loop : -1.23 (0.12), residues: 2737 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP j 132 HIS 0.009 0.001 HIS j 191 PHE 0.024 0.002 PHE 1 808 TYR 0.023 0.002 TYR N 89 ARG 0.010 0.001 ARG F 9 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2103 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1876 time to evaluate : 4.945 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: 1 609 LYS cc_start: 0.8509 (tttt) cc_final: 0.8142 (mptt) REVERT: 1 642 THR cc_start: 0.7726 (p) cc_final: 0.7297 (p) REVERT: 1 698 MET cc_start: 0.6917 (ttm) cc_final: 0.6244 (ttm) REVERT: 1 736 GLN cc_start: 0.8254 (mm110) cc_final: 0.7954 (mm-40) REVERT: 1 739 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7422 (pp20) REVERT: 1 742 ASN cc_start: 0.8099 (m-40) cc_final: 0.7665 (m-40) REVERT: 1 789 GLU cc_start: 0.8188 (tm-30) cc_final: 0.7651 (pp20) REVERT: 1 790 ARG cc_start: 0.8076 (ptm160) cc_final: 0.7869 (ptt-90) REVERT: 1 808 PHE cc_start: 0.6467 (p90) cc_final: 0.5759 (p90) REVERT: 1 831 MET cc_start: 0.7797 (tpp) cc_final: 0.7353 (tpp) REVERT: 1 834 LEU cc_start: 0.8126 (mt) cc_final: 0.7902 (mt) REVERT: 1 862 GLU cc_start: 0.6922 (tp30) cc_final: 0.6615 (tm-30) REVERT: 1 864 LYS cc_start: 0.6228 (tptt) cc_final: 0.5369 (tptt) REVERT: 1 877 LEU cc_start: 0.6917 (OUTLIER) cc_final: 0.6620 (tt) REVERT: 1 884 GLU cc_start: 0.6794 (pt0) cc_final: 0.6011 (pt0) REVERT: 1 886 ASP cc_start: 0.7880 (t0) cc_final: 0.7443 (p0) REVERT: 1 889 ILE cc_start: 0.7500 (mp) cc_final: 0.7232 (tp) REVERT: 1 894 GLU cc_start: 0.7993 (tt0) cc_final: 0.7529 (tp30) REVERT: 1 910 MET cc_start: 0.7164 (OUTLIER) cc_final: 0.6906 (mmp) REVERT: 1 916 LYS cc_start: 0.7378 (ptmt) cc_final: 0.6980 (pttp) REVERT: 1 923 LYS cc_start: 0.7672 (mmtt) cc_final: 0.7068 (mmtt) REVERT: 1 936 LYS cc_start: 0.7963 (mttm) cc_final: 0.7492 (tppt) REVERT: 1 972 ASN cc_start: 0.7430 (p0) cc_final: 0.7181 (p0) REVERT: 1 975 LYS cc_start: 0.7515 (ptpp) cc_final: 0.7105 (ptpp) REVERT: 1 979 LYS cc_start: 0.7677 (mptt) cc_final: 0.6907 (mttt) REVERT: 1 992 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.7331 (mt-10) REVERT: 1 1016 LYS cc_start: 0.8097 (pttp) cc_final: 0.7746 (ptmm) REVERT: 1 1030 GLN cc_start: 0.8199 (tm-30) cc_final: 0.7811 (tm-30) REVERT: 1 1040 ARG cc_start: 0.7624 (OUTLIER) cc_final: 0.7258 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7107 (m-30) cc_final: 0.6829 (m-30) REVERT: 1 1047 GLU cc_start: 0.7590 (pp20) cc_final: 0.7252 (pp20) REVERT: 1 1055 ARG cc_start: 0.8190 (mtp-110) cc_final: 0.7092 (mtp-110) REVERT: 1 1061 ILE cc_start: 0.7865 (mt) cc_final: 0.7635 (mm) REVERT: 1 1067 ASP cc_start: 0.7994 (m-30) cc_final: 0.7649 (m-30) REVERT: 1 1079 GLN cc_start: 0.7966 (tp-100) cc_final: 0.7558 (tp40) REVERT: 1 1080 LYS cc_start: 0.7543 (tmtt) cc_final: 0.7201 (ttmt) REVERT: 1 1081 GLN cc_start: 0.7747 (mt0) cc_final: 0.7470 (mm-40) REVERT: 1 1085 LYS cc_start: 0.8472 (ttmm) cc_final: 0.8155 (tppt) REVERT: 1 1100 TYR cc_start: 0.7547 (t80) cc_final: 0.7173 (t80) REVERT: 1 1118 GLN cc_start: 0.6071 (pp30) cc_final: 0.5746 (tm-30) REVERT: 1 1121 GLN cc_start: 0.7220 (mp10) cc_final: 0.6716 (mp10) REVERT: 1 1125 MET cc_start: 0.7066 (mmm) cc_final: 0.6692 (mmm) REVERT: 1 1155 GLN cc_start: 0.7473 (mp10) cc_final: 0.6902 (mp10) REVERT: 1 1164 ILE cc_start: 0.7859 (pt) cc_final: 0.7229 (mm) REVERT: 1 1171 MET cc_start: 0.7874 (tpp) cc_final: 0.7393 (tpt) REVERT: 1 1188 ARG cc_start: 0.8123 (tpm170) cc_final: 0.7545 (tpp-160) REVERT: 1 1192 ASP cc_start: 0.7587 (m-30) cc_final: 0.6512 (m-30) REVERT: 1 1198 PHE cc_start: 0.7805 (OUTLIER) cc_final: 0.7129 (t80) REVERT: 1 1201 GLU cc_start: 0.7732 (tt0) cc_final: 0.6743 (mp0) REVERT: 1 1206 ASP cc_start: 0.7901 (t0) cc_final: 0.7078 (t0) REVERT: 1 1215 LYS cc_start: 0.8741 (pptt) cc_final: 0.8296 (pttp) REVERT: B 8 LEU cc_start: 0.7996 (mt) cc_final: 0.7732 (mm) REVERT: B 29 ASN cc_start: 0.7856 (m110) cc_final: 0.7421 (m110) REVERT: B 33 GLN cc_start: 0.7080 (mt0) cc_final: 0.6675 (mp10) REVERT: B 69 GLU cc_start: 0.7559 (mp0) cc_final: 0.7196 (mp0) REVERT: B 74 VAL cc_start: 0.7684 (t) cc_final: 0.7297 (p) REVERT: B 85 ARG cc_start: 0.8061 (ttt-90) cc_final: 0.7514 (ttt-90) REVERT: B 110 ASN cc_start: 0.8159 (t0) cc_final: 0.7903 (t0) REVERT: B 118 GLU cc_start: 0.8493 (mt-10) cc_final: 0.8074 (mt-10) REVERT: B 149 ASN cc_start: 0.8405 (t0) cc_final: 0.7914 (t0) REVERT: B 177 MET cc_start: 0.8112 (tpp) cc_final: 0.7694 (tpp) REVERT: B 183 LEU cc_start: 0.8120 (mt) cc_final: 0.7903 (tp) REVERT: B 185 MET cc_start: 0.7952 (mmt) cc_final: 0.7700 (mmt) REVERT: B 191 ARG cc_start: 0.7600 (mtt-85) cc_final: 0.7323 (mtt-85) REVERT: B 198 MET cc_start: 0.7772 (ptm) cc_final: 0.7475 (ptm) REVERT: B 200 ASP cc_start: 0.7441 (m-30) cc_final: 0.6922 (m-30) REVERT: C 34 LYS cc_start: 0.7697 (mmtm) cc_final: 0.7391 (tppt) REVERT: C 94 LYS cc_start: 0.7963 (tttm) cc_final: 0.7537 (tppt) REVERT: C 110 MET cc_start: 0.7727 (tpp) cc_final: 0.7425 (tpp) REVERT: C 113 MET cc_start: 0.8150 (mtp) cc_final: 0.7931 (mtp) REVERT: C 115 LYS cc_start: 0.8065 (mptt) cc_final: 0.7658 (mmtp) REVERT: C 118 GLN cc_start: 0.8559 (pt0) cc_final: 0.8154 (pt0) REVERT: C 150 ILE cc_start: 0.8141 (mp) cc_final: 0.7865 (mp) REVERT: C 166 LYS cc_start: 0.7675 (ttpt) cc_final: 0.7454 (ttmt) REVERT: C 167 LYS cc_start: 0.7669 (tptp) cc_final: 0.7402 (tppt) REVERT: C 174 ARG cc_start: 0.8480 (tmm-80) cc_final: 0.7759 (tmm-80) REVERT: C 182 LYS cc_start: 0.7643 (tptt) cc_final: 0.6886 (tppt) REVERT: C 186 ASN cc_start: 0.8418 (m110) cc_final: 0.7796 (m-40) REVERT: C 191 ASP cc_start: 0.8069 (t70) cc_final: 0.6847 (t0) REVERT: C 195 LYS cc_start: 0.7822 (ttmt) cc_final: 0.7552 (mmtp) REVERT: C 199 LYS cc_start: 0.8525 (tptt) cc_final: 0.8304 (tptt) REVERT: C 207 LEU cc_start: 0.8404 (mm) cc_final: 0.8033 (mm) REVERT: C 214 LYS cc_start: 0.8224 (mmmm) cc_final: 0.7506 (mmmt) REVERT: C 219 LYS cc_start: 0.7865 (mttm) cc_final: 0.7325 (mmmm) REVERT: C 227 LYS cc_start: 0.8256 (ptmt) cc_final: 0.7925 (pttp) REVERT: C 229 MET cc_start: 0.8095 (tpp) cc_final: 0.7809 (tpp) REVERT: D 65 LYS cc_start: 0.8037 (mmtt) cc_final: 0.7759 (mmtt) REVERT: D 73 MET cc_start: 0.8510 (mtt) cc_final: 0.8235 (mtt) REVERT: D 75 ILE cc_start: 0.8658 (mt) cc_final: 0.8404 (mm) REVERT: D 81 ILE cc_start: 0.7836 (mm) cc_final: 0.7414 (mt) REVERT: D 89 LYS cc_start: 0.8533 (mttm) cc_final: 0.8332 (mttm) REVERT: D 92 GLU cc_start: 0.7447 (mp0) cc_final: 0.6850 (mp0) REVERT: D 98 LEU cc_start: 0.7697 (mp) cc_final: 0.6915 (tp) REVERT: D 121 ARG cc_start: 0.7260 (ttm-80) cc_final: 0.6726 (ttm-80) REVERT: D 125 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7210 (mmmm) REVERT: D 167 ARG cc_start: 0.8013 (mtt180) cc_final: 0.7591 (mpt-90) REVERT: D 213 LEU cc_start: 0.8447 (mt) cc_final: 0.8172 (mt) REVERT: D 215 MET cc_start: 0.8318 (mtt) cc_final: 0.8017 (mtm) REVERT: D 250 TYR cc_start: 0.7826 (t80) cc_final: 0.7370 (t80) REVERT: D 272 HIS cc_start: 0.8265 (t70) cc_final: 0.7650 (t70) REVERT: E 20 LEU cc_start: 0.8415 (mp) cc_final: 0.8106 (tp) REVERT: E 47 PHE cc_start: 0.8208 (t80) cc_final: 0.7797 (t80) REVERT: E 64 ILE cc_start: 0.8211 (mt) cc_final: 0.7867 (mp) REVERT: E 66 MET cc_start: 0.7810 (mmm) cc_final: 0.7405 (mmm) REVERT: E 79 ASP cc_start: 0.7565 (t0) cc_final: 0.7023 (t0) REVERT: E 129 ILE cc_start: 0.8571 (OUTLIER) cc_final: 0.8267 (mp) REVERT: E 168 LYS cc_start: 0.7763 (mmtt) cc_final: 0.7260 (mmtt) REVERT: E 174 LYS cc_start: 0.8229 (mmmm) cc_final: 0.7823 (mmmm) REVERT: E 195 ILE cc_start: 0.8280 (mm) cc_final: 0.7951 (mt) REVERT: E 212 ASP cc_start: 0.7477 (t0) cc_final: 0.7077 (t0) REVERT: E 218 PHE cc_start: 0.7806 (p90) cc_final: 0.7242 (p90) REVERT: E 226 PHE cc_start: 0.7898 (t80) cc_final: 0.6962 (t80) REVERT: E 227 VAL cc_start: 0.7854 (t) cc_final: 0.7544 (t) REVERT: E 233 LYS cc_start: 0.8138 (tppp) cc_final: 0.7652 (tppp) REVERT: E 236 ILE cc_start: 0.8573 (OUTLIER) cc_final: 0.8048 (mm) REVERT: E 238 LEU cc_start: 0.8215 (mp) cc_final: 0.8010 (mp) REVERT: E 242 LYS cc_start: 0.8497 (mmpt) cc_final: 0.8143 (mmpt) REVERT: E 248 ILE cc_start: 0.8279 (tp) cc_final: 0.8050 (mm) REVERT: E 252 ARG cc_start: 0.8128 (ttp-170) cc_final: 0.7653 (ttp-170) REVERT: E 254 LYS cc_start: 0.8226 (tttm) cc_final: 0.7871 (tttm) REVERT: F 48 ILE cc_start: 0.7609 (mt) cc_final: 0.7347 (mp) REVERT: F 70 THR cc_start: 0.8337 (m) cc_final: 0.8030 (p) REVERT: F 89 GLU cc_start: 0.6956 (mp0) cc_final: 0.6343 (mp0) REVERT: F 94 ARG cc_start: 0.7523 (ptt180) cc_final: 0.7224 (ptt180) REVERT: F 124 ARG cc_start: 0.7974 (mtp85) cc_final: 0.7316 (mpp80) REVERT: F 143 ARG cc_start: 0.7730 (tpt-90) cc_final: 0.7428 (tpt-90) REVERT: F 157 MET cc_start: 0.7986 (mmm) cc_final: 0.7514 (tpp) REVERT: F 177 LEU cc_start: 0.8102 (mt) cc_final: 0.7899 (mm) REVERT: F 201 LYS cc_start: 0.8224 (mttm) cc_final: 0.7879 (mmtt) REVERT: F 212 GLU cc_start: 0.8396 (tp30) cc_final: 0.7887 (tp30) REVERT: G 1 MET cc_start: 0.7575 (tpp) cc_final: 0.6900 (tpp) REVERT: G 7 PHE cc_start: 0.7239 (t80) cc_final: 0.6853 (t80) REVERT: G 14 LYS cc_start: 0.7717 (ttmt) cc_final: 0.7328 (tttt) REVERT: G 25 ARG cc_start: 0.8202 (mmm-85) cc_final: 0.7606 (mmm-85) REVERT: G 58 LYS cc_start: 0.8235 (mtmt) cc_final: 0.7578 (pptt) REVERT: G 63 MET cc_start: 0.7898 (ptp) cc_final: 0.7674 (ptt) REVERT: G 70 HIS cc_start: 0.6573 (m-70) cc_final: 0.5977 (t-90) REVERT: G 85 ARG cc_start: 0.8170 (ptt90) cc_final: 0.7728 (ptt-90) REVERT: G 95 LYS cc_start: 0.7682 (mttt) cc_final: 0.7370 (mtmt) REVERT: G 109 LEU cc_start: 0.7857 (tp) cc_final: 0.7569 (tp) REVERT: G 132 ARG cc_start: 0.7542 (OUTLIER) cc_final: 0.7137 (ptm160) REVERT: G 133 LEU cc_start: 0.7801 (mm) cc_final: 0.7376 (mm) REVERT: G 142 ARG cc_start: 0.7654 (mtt90) cc_final: 0.7206 (mtt90) REVERT: G 147 LEU cc_start: 0.8051 (mt) cc_final: 0.7694 (mp) REVERT: G 150 GLU cc_start: 0.7780 (tm-30) cc_final: 0.7042 (tm-30) REVERT: G 156 TYR cc_start: 0.7723 (m-80) cc_final: 0.7171 (m-80) REVERT: G 179 LEU cc_start: 0.7843 (tt) cc_final: 0.7602 (tt) REVERT: G 185 LEU cc_start: 0.7804 (mm) cc_final: 0.7480 (mm) REVERT: G 188 LYS cc_start: 0.7999 (tttm) cc_final: 0.7559 (mtpp) REVERT: G 189 ARG cc_start: 0.8238 (ptp90) cc_final: 0.8010 (ptp90) REVERT: G 192 ILE cc_start: 0.8203 (tp) cc_final: 0.7841 (tp) REVERT: H 49 LYS cc_start: 0.6818 (mmmt) cc_final: 0.6450 (mmtt) REVERT: H 50 GLU cc_start: 0.7064 (pp20) cc_final: 0.6366 (pp20) REVERT: H 57 ARG cc_start: 0.5490 (tpt90) cc_final: 0.5151 (tpt90) REVERT: H 58 LYS cc_start: 0.7523 (mmtp) cc_final: 0.7138 (mmtm) REVERT: H 74 LYS cc_start: 0.8270 (tmtt) cc_final: 0.7565 (tmtt) REVERT: H 78 ARG cc_start: 0.6935 (OUTLIER) cc_final: 0.6612 (mtm180) REVERT: H 103 LYS cc_start: 0.7076 (tmmt) cc_final: 0.6661 (tmmt) REVERT: H 126 HIS cc_start: 0.7700 (m-70) cc_final: 0.7481 (m-70) REVERT: H 145 ARG cc_start: 0.7182 (ttm-80) cc_final: 0.6812 (ttm-80) REVERT: H 167 GLU cc_start: 0.7622 (tm-30) cc_final: 0.7198 (tm-30) REVERT: H 171 GLU cc_start: 0.8314 (tp30) cc_final: 0.7831 (tp30) REVERT: H 188 GLU cc_start: 0.6457 (mp0) cc_final: 0.5608 (mp0) REVERT: I 6 ASP cc_start: 0.8096 (p0) cc_final: 0.7772 (p0) REVERT: I 8 TRP cc_start: 0.8380 (p-90) cc_final: 0.8006 (p-90) REVERT: I 17 LYS cc_start: 0.7503 (tppt) cc_final: 0.7060 (tppt) REVERT: I 24 LYS cc_start: 0.8215 (mtpt) cc_final: 0.7903 (mtpt) REVERT: I 28 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7599 (mm-30) REVERT: I 53 LYS cc_start: 0.8017 (ptpp) cc_final: 0.7674 (ptpp) REVERT: I 59 ARG cc_start: 0.7551 (mtm-85) cc_final: 0.7054 (mtm110) REVERT: I 75 LYS cc_start: 0.7981 (ttmt) cc_final: 0.7703 (ttmt) REVERT: I 77 ARG cc_start: 0.8174 (ttp80) cc_final: 0.7880 (ttm110) REVERT: I 79 ILE cc_start: 0.8003 (mm) cc_final: 0.7689 (mm) REVERT: I 84 ASN cc_start: 0.7864 (t0) cc_final: 0.7438 (t0) REVERT: I 92 ARG cc_start: 0.8285 (mtp-110) cc_final: 0.7674 (mtm110) REVERT: I 96 LEU cc_start: 0.7954 (mt) cc_final: 0.7692 (mm) REVERT: I 116 HIS cc_start: 0.7621 (t-90) cc_final: 0.7283 (t70) REVERT: I 119 LEU cc_start: 0.7336 (mm) cc_final: 0.7045 (mp) REVERT: I 121 LEU cc_start: 0.6855 (mt) cc_final: 0.6557 (mt) REVERT: I 193 LYS cc_start: 0.7752 (mmtm) cc_final: 0.7372 (mmtm) REVERT: I 199 LEU cc_start: 0.7804 (mt) cc_final: 0.7501 (mt) REVERT: I 201 LYS cc_start: 0.8481 (tppp) cc_final: 0.8040 (tppp) REVERT: J 18 ARG cc_start: 0.7969 (mtt-85) cc_final: 0.7701 (mtt-85) REVERT: J 35 TYR cc_start: 0.8115 (m-80) cc_final: 0.7860 (m-10) REVERT: J 40 LYS cc_start: 0.8102 (mtpt) cc_final: 0.7849 (mttm) REVERT: J 42 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7780 (mt-10) REVERT: J 47 LYS cc_start: 0.7912 (mtpp) cc_final: 0.7686 (mtpp) REVERT: J 58 ARG cc_start: 0.7672 (ttm110) cc_final: 0.7420 (ttm110) REVERT: J 67 ASP cc_start: 0.7722 (t0) cc_final: 0.7478 (t0) REVERT: J 71 LEU cc_start: 0.7856 (mm) cc_final: 0.7572 (mt) REVERT: J 84 ILE cc_start: 0.8539 (tp) cc_final: 0.8237 (tp) REVERT: J 101 LYS cc_start: 0.7809 (ptmm) cc_final: 0.7140 (ptmm) REVERT: J 105 PHE cc_start: 0.8453 (m-80) cc_final: 0.8160 (m-80) REVERT: J 106 LEU cc_start: 0.8406 (mt) cc_final: 0.8038 (mm) REVERT: J 108 ARG cc_start: 0.8197 (mmm160) cc_final: 0.7847 (mmm160) REVERT: J 129 LEU cc_start: 0.7837 (OUTLIER) cc_final: 0.7408 (mt) REVERT: J 133 ARG cc_start: 0.8021 (mtp-110) cc_final: 0.7713 (mmm-85) REVERT: J 134 HIS cc_start: 0.7764 (m-70) cc_final: 0.7455 (m-70) REVERT: J 138 ARG cc_start: 0.6825 (mmt180) cc_final: 0.6314 (mmt180) REVERT: J 150 ARG cc_start: 0.8223 (ttm170) cc_final: 0.7820 (tpp80) REVERT: K 32 ASP cc_start: 0.7809 (t0) cc_final: 0.7466 (t0) REVERT: K 36 GLN cc_start: 0.8133 (tm-30) cc_final: 0.7749 (tm-30) REVERT: K 59 LYS cc_start: 0.7930 (ptmm) cc_final: 0.7675 (ptmm) REVERT: K 76 MET cc_start: 0.8310 (tpt) cc_final: 0.7992 (tpt) REVERT: K 77 MET cc_start: 0.8229 (ptt) cc_final: 0.7965 (ptt) REVERT: K 88 MET cc_start: 0.8252 (OUTLIER) cc_final: 0.8039 (ttp) REVERT: K 91 ARG cc_start: 0.8416 (ptt90) cc_final: 0.8109 (ttp80) REVERT: K 98 GLU cc_start: 0.8042 (tp30) cc_final: 0.7419 (tp30) REVERT: K 147 VAL cc_start: 0.8308 (t) cc_final: 0.8078 (m) REVERT: K 149 GLN cc_start: 0.8663 (mt0) cc_final: 0.8393 (mt0) REVERT: K 179 ASN cc_start: 0.7841 (m-40) cc_final: 0.7591 (m-40) REVERT: K 184 SER cc_start: 0.8787 (t) cc_final: 0.8265 (t) REVERT: K 185 SER cc_start: 0.8320 (t) cc_final: 0.8074 (p) REVERT: K 186 ASN cc_start: 0.8534 (m-40) cc_final: 0.8199 (m-40) REVERT: K 193 LYS cc_start: 0.7886 (ttpp) cc_final: 0.7374 (tttt) REVERT: L 4 ILE cc_start: 0.7616 (OUTLIER) cc_final: 0.7362 (mt) REVERT: L 20 LYS cc_start: 0.7937 (mmmm) cc_final: 0.7624 (mmmm) REVERT: L 45 LYS cc_start: 0.7914 (mppt) cc_final: 0.7492 (mppt) REVERT: L 49 GLU cc_start: 0.7782 (pm20) cc_final: 0.7251 (pm20) REVERT: L 54 THR cc_start: 0.7690 (OUTLIER) cc_final: 0.7314 (m) REVERT: L 65 ASN cc_start: 0.7731 (t0) cc_final: 0.7431 (t0) REVERT: L 71 ARG cc_start: 0.7704 (mtt-85) cc_final: 0.7358 (mtt-85) REVERT: L 73 LEU cc_start: 0.7970 (mt) cc_final: 0.7724 (mt) REVERT: L 81 LYS cc_start: 0.8190 (mtpp) cc_final: 0.7565 (mtpp) REVERT: L 104 LYS cc_start: 0.6522 (ptmm) cc_final: 0.6157 (ptmm) REVERT: L 120 VAL cc_start: 0.7724 (OUTLIER) cc_final: 0.7490 (p) REVERT: L 121 GLN cc_start: 0.7699 (mm-40) cc_final: 0.7167 (mm-40) REVERT: L 144 LYS cc_start: 0.7237 (ptmt) cc_final: 0.6967 (ptmt) REVERT: M 21 MET cc_start: 0.8401 (tpp) cc_final: 0.7704 (tpp) REVERT: M 29 MET cc_start: 0.8235 (ttt) cc_final: 0.7629 (ttp) REVERT: M 49 MET cc_start: 0.8346 (mmm) cc_final: 0.7997 (mmm) REVERT: M 53 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7880 (tttp) REVERT: M 60 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6717 (pt0) REVERT: M 71 LEU cc_start: 0.8652 (tp) cc_final: 0.8449 (tt) REVERT: M 77 GLN cc_start: 0.7735 (tp40) cc_final: 0.7245 (tp40) REVERT: M 80 ARG cc_start: 0.8237 (mtm110) cc_final: 0.7775 (mtm110) REVERT: N 9 LYS cc_start: 0.7630 (mmtm) cc_final: 0.7289 (mmtm) REVERT: N 28 LEU cc_start: 0.8166 (mt) cc_final: 0.7838 (mm) REVERT: N 36 GLN cc_start: 0.8615 (mm-40) cc_final: 0.8110 (mm-40) REVERT: N 39 LYS cc_start: 0.8223 (mtpt) cc_final: 0.7989 (ttmm) REVERT: N 43 LYS cc_start: 0.7853 (mtmt) cc_final: 0.7610 (mtmt) REVERT: N 70 LYS cc_start: 0.7668 (mtmm) cc_final: 0.7459 (mttm) REVERT: N 73 ARG cc_start: 0.7036 (tpp80) cc_final: 0.6605 (tpp80) REVERT: N 107 LYS cc_start: 0.7522 (mmmt) cc_final: 0.7290 (mmtt) REVERT: N 109 LYS cc_start: 0.7655 (mmtp) cc_final: 0.7409 (mmtp) REVERT: N 122 ILE cc_start: 0.8183 (mt) cc_final: 0.7931 (mt) REVERT: N 129 TYR cc_start: 0.7263 (m-10) cc_final: 0.6873 (m-80) REVERT: N 140 LYS cc_start: 0.7835 (mttm) cc_final: 0.7523 (mttm) REVERT: O 12 MET cc_start: 0.4195 (ppp) cc_final: 0.3669 (ppp) REVERT: P 75 MET cc_start: 0.7885 (tmm) cc_final: 0.7301 (tmm) REVERT: P 87 GLU cc_start: 0.7764 (mt-10) cc_final: 0.7399 (mt-10) REVERT: P 98 ARG cc_start: 0.6840 (tmt170) cc_final: 0.6043 (tmt170) REVERT: P 117 ARG cc_start: 0.7977 (mmm-85) cc_final: 0.7681 (ttm-80) REVERT: P 140 THR cc_start: 0.7948 (p) cc_final: 0.7478 (p) REVERT: P 142 ARG cc_start: 0.7239 (ttt180) cc_final: 0.6706 (mtp180) REVERT: Q 25 LEU cc_start: 0.8386 (mt) cc_final: 0.8008 (mt) REVERT: Q 41 GLN cc_start: 0.8113 (mp10) cc_final: 0.7592 (mp10) REVERT: Q 66 GLU cc_start: 0.7662 (mt-10) cc_final: 0.7435 (mt-10) REVERT: Q 70 MET cc_start: 0.8661 (OUTLIER) cc_final: 0.8308 (tmm) REVERT: Q 72 LYS cc_start: 0.7995 (mmtt) cc_final: 0.7419 (mmtt) REVERT: Q 82 ASP cc_start: 0.8055 (p0) cc_final: 0.7560 (p0) REVERT: Q 89 MET cc_start: 0.8448 (mtm) cc_final: 0.8018 (mtp) REVERT: Q 127 LYS cc_start: 0.8479 (ttmm) cc_final: 0.8152 (ttmm) REVERT: R 45 ARG cc_start: 0.7834 (mmm-85) cc_final: 0.7583 (mtp85) REVERT: R 50 LYS cc_start: 0.8569 (mmtt) cc_final: 0.8271 (mmtp) REVERT: R 71 ARG cc_start: 0.7285 (ptt-90) cc_final: 0.6962 (ptt-90) REVERT: R 131 LYS cc_start: 0.8571 (mppt) cc_final: 0.8244 (mmtm) REVERT: S 11 LYS cc_start: 0.8232 (tppt) cc_final: 0.7797 (tppt) REVERT: S 26 ASN cc_start: 0.7907 (m110) cc_final: 0.7636 (m-40) REVERT: S 31 ASN cc_start: 0.8198 (m-40) cc_final: 0.7948 (m110) REVERT: S 47 ARG cc_start: 0.8315 (tmm160) cc_final: 0.7885 (ttp-170) REVERT: S 60 ARG cc_start: 0.8133 (ptm160) cc_final: 0.7572 (ptm160) REVERT: S 67 ARG cc_start: 0.8042 (ttp-170) cc_final: 0.7603 (ttp-170) REVERT: S 77 GLU cc_start: 0.7756 (OUTLIER) cc_final: 0.7414 (pp20) REVERT: T 8 LYS cc_start: 0.8723 (tptm) cc_final: 0.7990 (tptm) REVERT: T 38 ARG cc_start: 0.7978 (mtm110) cc_final: 0.7567 (mtm110) REVERT: T 58 GLU cc_start: 0.8379 (pt0) cc_final: 0.8149 (pt0) REVERT: T 74 PRO cc_start: 0.8131 (Cg_endo) cc_final: 0.7784 (Cg_exo) REVERT: T 94 LYS cc_start: 0.8648 (ptpp) cc_final: 0.8287 (ptpp) REVERT: T 112 GLU cc_start: 0.7703 (tp30) cc_final: 0.7233 (tp30) REVERT: T 116 LYS cc_start: 0.8536 (tppp) cc_final: 0.8096 (tppp) REVERT: T 130 ARG cc_start: 0.8483 (mmt180) cc_final: 0.8283 (mmt180) REVERT: T 134 GLN cc_start: 0.8144 (mp10) cc_final: 0.7778 (mp10) REVERT: U 53 PHE cc_start: 0.8665 (t80) cc_final: 0.8393 (t80) REVERT: U 64 LEU cc_start: 0.8600 (mp) cc_final: 0.8283 (mp) REVERT: U 65 TYR cc_start: 0.9020 (t80) cc_final: 0.8752 (t80) REVERT: U 82 ARG cc_start: 0.7744 (ttp80) cc_final: 0.7535 (ttp-170) REVERT: U 129 ARG cc_start: 0.8130 (ttm-80) cc_final: 0.7369 (ttm-80) REVERT: U 133 ARG cc_start: 0.8271 (tpp80) cc_final: 0.7959 (tpp80) REVERT: V 21 ARG cc_start: 0.7619 (OUTLIER) cc_final: 0.7387 (ptp-110) REVERT: V 28 ASN cc_start: 0.7752 (t0) cc_final: 0.7167 (t0) REVERT: V 67 LYS cc_start: 0.7735 (mmtp) cc_final: 0.7466 (mttp) REVERT: V 111 GLU cc_start: 0.7053 (tp30) cc_final: 0.6428 (tp30) REVERT: V 112 VAL cc_start: 0.7725 (OUTLIER) cc_final: 0.7155 (m) REVERT: W 20 ARG cc_start: 0.8158 (tpt90) cc_final: 0.7156 (tpt90) REVERT: W 28 ARG cc_start: 0.8349 (ptm-80) cc_final: 0.8018 (ptm-80) REVERT: W 41 MET cc_start: 0.8048 (mtp) cc_final: 0.7695 (ttp) REVERT: W 88 LYS cc_start: 0.7507 (ttpp) cc_final: 0.6923 (ttpp) REVERT: W 92 ASN cc_start: 0.8155 (t0) cc_final: 0.7931 (t0) REVERT: W 111 MET cc_start: 0.7957 (OUTLIER) cc_final: 0.7667 (ptm) REVERT: W 118 ARG cc_start: 0.7998 (ttm110) cc_final: 0.7712 (ttm110) REVERT: W 126 LEU cc_start: 0.8569 (mt) cc_final: 0.8154 (mm) REVERT: X 5 ARG cc_start: 0.7698 (mtt180) cc_final: 0.7316 (mtt180) REVERT: X 8 ARG cc_start: 0.7693 (mtp180) cc_final: 0.7382 (mtp85) REVERT: X 12 LYS cc_start: 0.8025 (tptm) cc_final: 0.7671 (tptm) REVERT: X 14 ARG cc_start: 0.7468 (ttp80) cc_final: 0.6909 (ttp80) REVERT: X 15 SER cc_start: 0.7779 (m) cc_final: 0.7498 (p) REVERT: X 17 ARG cc_start: 0.8208 (tpp-160) cc_final: 0.7538 (tpm170) REVERT: X 20 GLN cc_start: 0.8322 (OUTLIER) cc_final: 0.7522 (mp10) REVERT: X 24 ASP cc_start: 0.7471 (t0) cc_final: 0.6447 (t0) REVERT: X 26 GLN cc_start: 0.7009 (mp10) cc_final: 0.5712 (mp10) REVERT: X 28 LYS cc_start: 0.7855 (tttp) cc_final: 0.7329 (tttm) REVERT: X 36 LEU cc_start: 0.7418 (tt) cc_final: 0.7104 (tt) REVERT: X 50 ILE cc_start: 0.8217 (mm) cc_final: 0.7968 (mm) REVERT: X 58 GLU cc_start: 0.7541 (mp0) cc_final: 0.7108 (mp0) REVERT: X 66 ILE cc_start: 0.8386 (mm) cc_final: 0.8084 (mm) REVERT: X 77 ASN cc_start: 0.8177 (p0) cc_final: 0.7818 (p0) REVERT: X 82 THR cc_start: 0.8619 (OUTLIER) cc_final: 0.8384 (p) REVERT: X 97 ASN cc_start: 0.8540 (t0) cc_final: 0.7557 (t0) REVERT: X 100 VAL cc_start: 0.8202 (OUTLIER) cc_final: 0.7882 (m) REVERT: X 107 ARG cc_start: 0.8149 (mtp180) cc_final: 0.7592 (ttt90) REVERT: X 119 ARG cc_start: 0.8169 (mtt-85) cc_final: 0.7430 (mtt-85) REVERT: Y 13 MET cc_start: 0.7216 (ttm) cc_final: 0.6912 (ttm) REVERT: Y 20 ARG cc_start: 0.7957 (mtm-85) cc_final: 0.7567 (mtm180) REVERT: Y 23 MET cc_start: 0.7246 (pmm) cc_final: 0.6641 (pmm) REVERT: Y 47 MET cc_start: 0.8132 (ttt) cc_final: 0.7793 (ttt) REVERT: Y 51 THR cc_start: 0.7637 (m) cc_final: 0.7319 (t) REVERT: Y 53 ASP cc_start: 0.7966 (t0) cc_final: 0.7708 (t0) REVERT: Y 68 LYS cc_start: 0.8083 (mtpt) cc_final: 0.7671 (mtpt) REVERT: Y 69 THR cc_start: 0.7807 (m) cc_final: 0.7464 (p) REVERT: Y 84 LYS cc_start: 0.8173 (ttmt) cc_final: 0.7814 (ttmt) REVERT: Y 85 ASN cc_start: 0.7890 (m-40) cc_final: 0.7269 (m-40) REVERT: Y 94 HIS cc_start: 0.8612 (m-70) cc_final: 0.8308 (m-70) REVERT: Y 97 TYR cc_start: 0.8235 (t80) cc_final: 0.7951 (t80) REVERT: Y 113 ARG cc_start: 0.7738 (mpp80) cc_final: 0.6715 (mpp80) REVERT: Y 118 ARG cc_start: 0.7516 (ttt90) cc_final: 0.7217 (ttt180) REVERT: Z 7 GLU cc_start: 0.7451 (pm20) cc_final: 0.7037 (pm20) REVERT: Z 15 ARG cc_start: 0.8544 (mtm180) cc_final: 0.8112 (mtm180) REVERT: Z 41 LYS cc_start: 0.7869 (ttpt) cc_final: 0.7645 (ttpt) REVERT: Z 55 ILE cc_start: 0.8493 (mp) cc_final: 0.8221 (mp) REVERT: Z 71 ARG cc_start: 0.7881 (ptm-80) cc_final: 0.7417 (ptm-80) REVERT: a 80 ARG cc_start: 0.7918 (tpp80) cc_final: 0.7541 (tpp80) REVERT: b 18 LYS cc_start: 0.8242 (ttpp) cc_final: 0.7928 (ttpt) REVERT: b 33 MET cc_start: 0.7472 (ptt) cc_final: 0.7226 (ptt) REVERT: c 12 LYS cc_start: 0.8123 (ptmm) cc_final: 0.7823 (ptmt) REVERT: c 19 GLN cc_start: 0.7539 (pm20) cc_final: 0.7182 (pm20) REVERT: c 26 CYS cc_start: 0.7757 (m) cc_final: 0.7341 (m) REVERT: c 37 LYS cc_start: 0.8173 (mtmt) cc_final: 0.7578 (mtmt) REVERT: c 89 ARG cc_start: 0.7811 (ttp80) cc_final: 0.7255 (ttp80) REVERT: c 96 THR cc_start: 0.8581 (m) cc_final: 0.8294 (t) REVERT: d 16 LYS cc_start: 0.8370 (ttpt) cc_final: 0.8078 (ttpt) REVERT: d 20 ARG cc_start: 0.8265 (mtt-85) cc_final: 0.7422 (mtp-110) REVERT: d 27 CYS cc_start: 0.8146 (OUTLIER) cc_final: 0.7521 (t) REVERT: d 31 ARG cc_start: 0.8153 (ptm160) cc_final: 0.7852 (ptm160) REVERT: d 37 ASP cc_start: 0.7832 (t70) cc_final: 0.7576 (t70) REVERT: e 24 LYS cc_start: 0.8035 (OUTLIER) cc_final: 0.7579 (ptpt) REVERT: e 25 LYS cc_start: 0.7838 (OUTLIER) cc_final: 0.7632 (ptmm) REVERT: e 27 LYS cc_start: 0.8275 (mttp) cc_final: 0.7987 (mttp) REVERT: e 35 ARG cc_start: 0.7943 (ttt-90) cc_final: 0.7691 (tpp80) REVERT: f 48 LYS cc_start: 0.8276 (tptp) cc_final: 0.8068 (tptp) REVERT: g 132 MET cc_start: 0.5854 (ttp) cc_final: 0.4823 (ttp) REVERT: j 29 ASP cc_start: 0.7759 (m-30) cc_final: 0.7315 (t0) REVERT: j 43 TRP cc_start: 0.8416 (m100) cc_final: 0.7682 (m100) REVERT: j 56 GLN cc_start: 0.8120 (tm-30) cc_final: 0.7899 (tm-30) REVERT: j 62 HIS cc_start: 0.6777 (OUTLIER) cc_final: 0.6249 (t-90) REVERT: j 90 TRP cc_start: 0.7354 (m100) cc_final: 0.6594 (m100) REVERT: j 91 ASP cc_start: 0.7539 (t0) cc_final: 0.7254 (t70) REVERT: j 100 ARG cc_start: 0.8000 (ttm110) cc_final: 0.7592 (ptp-170) REVERT: j 106 LYS cc_start: 0.7508 (mttt) cc_final: 0.6879 (mttt) REVERT: j 113 PHE cc_start: 0.8422 (OUTLIER) cc_final: 0.6848 (t80) REVERT: j 127 LYS cc_start: 0.7637 (mmtp) cc_final: 0.7007 (mttp) REVERT: j 166 VAL cc_start: 0.7409 (m) cc_final: 0.7160 (p) REVERT: j 172 LYS cc_start: 0.8345 (mmtp) cc_final: 0.7644 (mmtp) REVERT: j 181 ASN cc_start: 0.7957 (t0) cc_final: 0.7647 (t0) REVERT: j 185 LYS cc_start: 0.6693 (mppt) cc_final: 0.6471 (mppt) REVERT: j 213 ASP cc_start: 0.7944 (p0) cc_final: 0.7692 (p0) REVERT: j 220 ASP cc_start: 0.6900 (p0) cc_final: 0.6129 (p0) REVERT: j 222 ASN cc_start: 0.8010 (p0) cc_final: 0.7608 (p0) REVERT: j 234 ASP cc_start: 0.7133 (t70) cc_final: 0.6688 (t0) REVERT: j 246 TYR cc_start: 0.7649 (t80) cc_final: 0.7333 (t80) REVERT: j 268 ASP cc_start: 0.7488 (OUTLIER) cc_final: 0.7031 (m-30) REVERT: j 269 GLU cc_start: 0.7937 (tp30) cc_final: 0.7242 (tp30) REVERT: j 296 GLN cc_start: 0.7326 (mm-40) cc_final: 0.7104 (mm-40) REVERT: j 299 PHE cc_start: 0.8307 (m-80) cc_final: 0.7727 (m-80) REVERT: j 304 ASP cc_start: 0.7588 (p0) cc_final: 0.7306 (p0) outliers start: 227 outliers final: 157 residues processed: 1949 average time/residue: 0.9333 time to fit residues: 2858.4611 Evaluate side-chains 2032 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1843 time to evaluate : 4.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 624 THR Chi-restraints excluded: chain 1 residue 627 ASP Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 726 VAL Chi-restraints excluded: chain 1 residue 739 GLU Chi-restraints excluded: chain 1 residue 772 VAL Chi-restraints excluded: chain 1 residue 821 VAL Chi-restraints excluded: chain 1 residue 848 LYS Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 877 LEU Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 954 ASP Chi-restraints excluded: chain 1 residue 961 ASP Chi-restraints excluded: chain 1 residue 967 LEU Chi-restraints excluded: chain 1 residue 992 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1033 VAL Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1198 PHE Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 31 ASP Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 149 GLN Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain D residue 107 LEU Chi-restraints excluded: chain D residue 108 LYS Chi-restraints excluded: chain D residue 117 ARG Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 59 ASP Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 156 VAL Chi-restraints excluded: chain E residue 188 ASN Chi-restraints excluded: chain E residue 236 ILE Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 79 PHE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 13 GLN Chi-restraints excluded: chain G residue 20 ASP Chi-restraints excluded: chain G residue 132 ARG Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 215 LYS Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 78 ARG Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 106 SER Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain J residue 28 GLU Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 24 SER Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 171 GLU Chi-restraints excluded: chain K residue 199 VAL Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 25 LEU Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 60 CYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 136 LYS Chi-restraints excluded: chain M residue 13 GLU Chi-restraints excluded: chain M residue 43 LEU Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain N residue 34 LYS Chi-restraints excluded: chain N residue 62 GLN Chi-restraints excluded: chain O residue 22 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 62 VAL Chi-restraints excluded: chain O residue 75 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain P residue 119 LEU Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 70 MET Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 25 CYS Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 113 ILE Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 41 ILE Chi-restraints excluded: chain S residue 45 LYS Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain S residue 77 GLU Chi-restraints excluded: chain T residue 11 HIS Chi-restraints excluded: chain T residue 12 ILE Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain T residue 78 LYS Chi-restraints excluded: chain U residue 5 THR Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 27 LYS Chi-restraints excluded: chain U residue 34 VAL Chi-restraints excluded: chain U residue 59 SER Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain U residue 113 VAL Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 40 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain W residue 94 LEU Chi-restraints excluded: chain W residue 111 MET Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 54 VAL Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 64 ASN Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 69 THR Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 3 LEU Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain c residue 40 VAL Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 28 THR Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 15 GLN Chi-restraints excluded: chain e residue 24 LYS Chi-restraints excluded: chain e residue 25 LYS Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 74 ASP Chi-restraints excluded: chain j residue 113 PHE Chi-restraints excluded: chain j residue 165 ILE Chi-restraints excluded: chain j residue 186 THR Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 192 THR Chi-restraints excluded: chain j residue 198 VAL Chi-restraints excluded: chain j residue 219 TRP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain j residue 268 ASP Chi-restraints excluded: chain j residue 305 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 658 optimal weight: 4.9990 chunk 76 optimal weight: 1.9990 chunk 389 optimal weight: 0.9990 chunk 498 optimal weight: 2.9990 chunk 386 optimal weight: 1.9990 chunk 575 optimal weight: 1.9990 chunk 381 optimal weight: 5.9990 chunk 680 optimal weight: 0.6980 chunk 425 optimal weight: 0.7980 chunk 414 optimal weight: 1.9990 chunk 314 optimal weight: 0.9990 overall best weight: 1.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 653 HIS ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 917 ASN ** 11203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 177 GLN K 74 ASN K 83 ASN K 148 ASN ** M 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 15 ASN Y 15 ASN b 49 HIS j 237 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7505 moved from start: 0.2857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 86093 Z= 0.278 Angle : 0.606 10.784 124517 Z= 0.308 Chirality : 0.040 0.324 15341 Planarity : 0.004 0.058 9366 Dihedral : 22.685 178.842 33179 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 10.05 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.91 % Favored : 94.99 % Rotamer: Outliers : 5.03 % Allowed : 21.48 % Favored : 73.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: 5434 helix: 0.87 (0.13), residues: 1684 sheet: 0.02 (0.16), residues: 1003 loop : -1.22 (0.12), residues: 2747 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP j 132 HIS 0.008 0.001 HIS I 9 PHE 0.025 0.002 PHE 1 808 TYR 0.023 0.001 TYR L 95 ARG 0.008 0.001 ARG 1 815 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2099 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1860 time to evaluate : 4.709 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: 1 609 LYS cc_start: 0.8479 (tttt) cc_final: 0.8160 (mptt) REVERT: 1 642 THR cc_start: 0.7612 (p) cc_final: 0.7259 (p) REVERT: 1 698 MET cc_start: 0.6958 (ttm) cc_final: 0.6268 (ttm) REVERT: 1 739 GLU cc_start: 0.7845 (pp20) cc_final: 0.7368 (pp20) REVERT: 1 742 ASN cc_start: 0.8099 (m-40) cc_final: 0.7682 (m-40) REVERT: 1 789 GLU cc_start: 0.8115 (tm-30) cc_final: 0.7653 (pp20) REVERT: 1 808 PHE cc_start: 0.6414 (p90) cc_final: 0.5722 (p90) REVERT: 1 815 ARG cc_start: 0.8164 (mmp80) cc_final: 0.7474 (mmp80) REVERT: 1 834 LEU cc_start: 0.8190 (mt) cc_final: 0.7884 (mt) REVERT: 1 845 MET cc_start: 0.8417 (mmt) cc_final: 0.7757 (mmt) REVERT: 1 862 GLU cc_start: 0.7148 (tp30) cc_final: 0.6678 (tm-30) REVERT: 1 864 LYS cc_start: 0.6256 (tptt) cc_final: 0.5478 (tptt) REVERT: 1 877 LEU cc_start: 0.6924 (OUTLIER) cc_final: 0.6612 (tt) REVERT: 1 884 GLU cc_start: 0.6794 (pt0) cc_final: 0.5987 (pt0) REVERT: 1 886 ASP cc_start: 0.7875 (t0) cc_final: 0.7414 (p0) REVERT: 1 889 ILE cc_start: 0.7520 (mp) cc_final: 0.7207 (tp) REVERT: 1 894 GLU cc_start: 0.7959 (tt0) cc_final: 0.7702 (tp30) REVERT: 1 910 MET cc_start: 0.7114 (OUTLIER) cc_final: 0.6857 (mmp) REVERT: 1 916 LYS cc_start: 0.7402 (ptmt) cc_final: 0.6994 (pttp) REVERT: 1 923 LYS cc_start: 0.7566 (mmtt) cc_final: 0.6975 (mmtt) REVERT: 1 936 LYS cc_start: 0.7927 (mttm) cc_final: 0.7546 (tppt) REVERT: 1 939 GLU cc_start: 0.7688 (mt-10) cc_final: 0.7297 (mp0) REVERT: 1 972 ASN cc_start: 0.7439 (p0) cc_final: 0.7225 (p0) REVERT: 1 979 LYS cc_start: 0.7701 (mptt) cc_final: 0.7000 (mttt) REVERT: 1 992 GLU cc_start: 0.7677 (OUTLIER) cc_final: 0.7372 (mt-10) REVERT: 1 1016 LYS cc_start: 0.8087 (pttp) cc_final: 0.7782 (ttpp) REVERT: 1 1030 GLN cc_start: 0.8232 (tm-30) cc_final: 0.7835 (tm-30) REVERT: 1 1040 ARG cc_start: 0.7635 (OUTLIER) cc_final: 0.7305 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7108 (m-30) cc_final: 0.6829 (m-30) REVERT: 1 1047 GLU cc_start: 0.7599 (pp20) cc_final: 0.7260 (pp20) REVERT: 1 1055 ARG cc_start: 0.8229 (mtp-110) cc_final: 0.7074 (mtp-110) REVERT: 1 1067 ASP cc_start: 0.8009 (m-30) cc_final: 0.7673 (m-30) REVERT: 1 1078 LYS cc_start: 0.8172 (mtmm) cc_final: 0.7955 (mmmm) REVERT: 1 1079 GLN cc_start: 0.7960 (tp-100) cc_final: 0.7561 (tp40) REVERT: 1 1080 LYS cc_start: 0.7571 (tmtt) cc_final: 0.7142 (ttmm) REVERT: 1 1081 GLN cc_start: 0.7728 (mt0) cc_final: 0.7470 (mm-40) REVERT: 1 1085 LYS cc_start: 0.8480 (ttmm) cc_final: 0.8164 (tppt) REVERT: 1 1100 TYR cc_start: 0.7573 (t80) cc_final: 0.7143 (t80) REVERT: 1 1118 GLN cc_start: 0.6090 (pp30) cc_final: 0.5756 (tm-30) REVERT: 1 1121 GLN cc_start: 0.7202 (mp10) cc_final: 0.6693 (mp10) REVERT: 1 1125 MET cc_start: 0.7012 (mmm) cc_final: 0.6632 (mmm) REVERT: 1 1155 GLN cc_start: 0.7461 (mp10) cc_final: 0.6900 (mp10) REVERT: 1 1164 ILE cc_start: 0.7876 (pt) cc_final: 0.7250 (mm) REVERT: 1 1171 MET cc_start: 0.7906 (tpp) cc_final: 0.7457 (tpt) REVERT: 1 1188 ARG cc_start: 0.8117 (tpm170) cc_final: 0.7543 (tpp-160) REVERT: 1 1192 ASP cc_start: 0.7565 (m-30) cc_final: 0.6496 (m-30) REVERT: 1 1198 PHE cc_start: 0.7779 (OUTLIER) cc_final: 0.7166 (t80) REVERT: 1 1201 GLU cc_start: 0.7773 (tt0) cc_final: 0.6815 (mp0) REVERT: 1 1206 ASP cc_start: 0.7937 (t0) cc_final: 0.7119 (t0) REVERT: 1 1215 LYS cc_start: 0.8756 (pptt) cc_final: 0.8323 (pttp) REVERT: 4 44 ASN cc_start: 0.7808 (p0) cc_final: 0.7171 (p0) REVERT: B 8 LEU cc_start: 0.7963 (mt) cc_final: 0.7715 (mm) REVERT: B 29 ASN cc_start: 0.7872 (m110) cc_final: 0.7447 (m110) REVERT: B 33 GLN cc_start: 0.7124 (mt0) cc_final: 0.6702 (mp10) REVERT: B 69 GLU cc_start: 0.7505 (mp0) cc_final: 0.7163 (mp0) REVERT: B 74 VAL cc_start: 0.7671 (t) cc_final: 0.7281 (p) REVERT: B 85 ARG cc_start: 0.8062 (ttt-90) cc_final: 0.7542 (ttt-90) REVERT: B 110 ASN cc_start: 0.8171 (t0) cc_final: 0.7906 (t0) REVERT: B 118 GLU cc_start: 0.8446 (mt-10) cc_final: 0.8059 (mt-10) REVERT: B 144 THR cc_start: 0.7618 (p) cc_final: 0.7241 (p) REVERT: B 149 ASN cc_start: 0.8386 (t0) cc_final: 0.7878 (t0) REVERT: B 177 MET cc_start: 0.8090 (tpp) cc_final: 0.7656 (tpp) REVERT: B 183 LEU cc_start: 0.8172 (mt) cc_final: 0.7949 (tp) REVERT: B 185 MET cc_start: 0.7982 (mmt) cc_final: 0.7727 (mmt) REVERT: B 198 MET cc_start: 0.7717 (ptm) cc_final: 0.7366 (ptm) REVERT: B 200 ASP cc_start: 0.7398 (m-30) cc_final: 0.6928 (m-30) REVERT: C 34 LYS cc_start: 0.7674 (mmtm) cc_final: 0.7394 (tppt) REVERT: C 94 LYS cc_start: 0.7897 (tttm) cc_final: 0.7485 (tppt) REVERT: C 113 MET cc_start: 0.8107 (mtp) cc_final: 0.7899 (mtp) REVERT: C 127 VAL cc_start: 0.7999 (t) cc_final: 0.7612 (m) REVERT: C 134 LEU cc_start: 0.7885 (OUTLIER) cc_final: 0.7611 (tt) REVERT: C 150 ILE cc_start: 0.8130 (mp) cc_final: 0.7880 (mp) REVERT: C 166 LYS cc_start: 0.7670 (ttpt) cc_final: 0.7306 (ttmm) REVERT: C 167 LYS cc_start: 0.7629 (tptp) cc_final: 0.7365 (tppt) REVERT: C 174 ARG cc_start: 0.8436 (tmm-80) cc_final: 0.7791 (tmm-80) REVERT: C 182 LYS cc_start: 0.7649 (tptt) cc_final: 0.6812 (tppt) REVERT: C 186 ASN cc_start: 0.8480 (m110) cc_final: 0.7735 (m-40) REVERT: C 191 ASP cc_start: 0.8078 (t70) cc_final: 0.7402 (t0) REVERT: C 195 LYS cc_start: 0.7823 (ttmt) cc_final: 0.7618 (mttt) REVERT: C 207 LEU cc_start: 0.8455 (mm) cc_final: 0.8036 (mm) REVERT: C 214 LYS cc_start: 0.8224 (mmmm) cc_final: 0.7487 (mmmt) REVERT: C 218 LEU cc_start: 0.8158 (mt) cc_final: 0.7447 (mp) REVERT: C 219 LYS cc_start: 0.7884 (mttm) cc_final: 0.7335 (mmmm) REVERT: C 227 LYS cc_start: 0.8249 (ptmt) cc_final: 0.7693 (pttp) REVERT: C 229 MET cc_start: 0.8052 (tpp) cc_final: 0.7723 (tpp) REVERT: D 61 MET cc_start: 0.8596 (mmm) cc_final: 0.8299 (mmp) REVERT: D 65 LYS cc_start: 0.8092 (mmtt) cc_final: 0.7752 (mmtt) REVERT: D 68 ARG cc_start: 0.8189 (mtt90) cc_final: 0.7932 (mtm110) REVERT: D 73 MET cc_start: 0.8383 (mtt) cc_final: 0.8116 (mtt) REVERT: D 75 ILE cc_start: 0.8677 (mt) cc_final: 0.8447 (mm) REVERT: D 92 GLU cc_start: 0.7474 (mp0) cc_final: 0.6865 (mp0) REVERT: D 98 LEU cc_start: 0.7696 (mp) cc_final: 0.6932 (tp) REVERT: D 121 ARG cc_start: 0.7236 (ttm-80) cc_final: 0.6773 (ttm-80) REVERT: D 125 LYS cc_start: 0.8045 (OUTLIER) cc_final: 0.7302 (mmmm) REVERT: D 167 ARG cc_start: 0.7971 (mtt180) cc_final: 0.7556 (mpt-90) REVERT: D 213 LEU cc_start: 0.8614 (mt) cc_final: 0.8313 (mt) REVERT: D 215 MET cc_start: 0.8303 (mtt) cc_final: 0.7997 (mtm) REVERT: D 250 TYR cc_start: 0.7861 (t80) cc_final: 0.7393 (t80) REVERT: D 272 HIS cc_start: 0.8251 (t70) cc_final: 0.7627 (t70) REVERT: E 20 LEU cc_start: 0.8391 (mp) cc_final: 0.8086 (tp) REVERT: E 47 PHE cc_start: 0.8224 (t80) cc_final: 0.7817 (t80) REVERT: E 64 ILE cc_start: 0.8137 (mt) cc_final: 0.7794 (mp) REVERT: E 66 MET cc_start: 0.7797 (mmm) cc_final: 0.7392 (mmm) REVERT: E 79 ASP cc_start: 0.7535 (t0) cc_final: 0.6961 (t0) REVERT: E 129 ILE cc_start: 0.8525 (OUTLIER) cc_final: 0.8251 (mp) REVERT: E 168 LYS cc_start: 0.7825 (mmtt) cc_final: 0.7298 (mmtt) REVERT: E 174 LYS cc_start: 0.8232 (mmmm) cc_final: 0.7823 (mmmm) REVERT: E 180 LEU cc_start: 0.7291 (tp) cc_final: 0.6827 (tp) REVERT: E 195 ILE cc_start: 0.8264 (mm) cc_final: 0.7950 (mt) REVERT: E 198 ARG cc_start: 0.7579 (ptm160) cc_final: 0.7320 (ptm160) REVERT: E 212 ASP cc_start: 0.7468 (t0) cc_final: 0.7070 (t0) REVERT: E 218 PHE cc_start: 0.7813 (p90) cc_final: 0.7294 (p90) REVERT: E 226 PHE cc_start: 0.7835 (t80) cc_final: 0.7077 (t80) REVERT: E 227 VAL cc_start: 0.7827 (t) cc_final: 0.7538 (t) REVERT: E 233 LYS cc_start: 0.8140 (tppp) cc_final: 0.7652 (tppp) REVERT: E 236 ILE cc_start: 0.8600 (OUTLIER) cc_final: 0.8075 (mm) REVERT: E 238 LEU cc_start: 0.8231 (mp) cc_final: 0.8016 (mp) REVERT: E 242 LYS cc_start: 0.8480 (mmpt) cc_final: 0.8142 (mmpt) REVERT: E 248 ILE cc_start: 0.8279 (tp) cc_final: 0.8025 (mm) REVERT: E 250 GLU cc_start: 0.7073 (OUTLIER) cc_final: 0.6687 (pm20) REVERT: E 252 ARG cc_start: 0.8119 (ttp-170) cc_final: 0.7646 (ttp-170) REVERT: E 254 LYS cc_start: 0.8265 (tttm) cc_final: 0.7909 (tttm) REVERT: F 48 ILE cc_start: 0.7718 (mt) cc_final: 0.7448 (mp) REVERT: F 70 THR cc_start: 0.8319 (m) cc_final: 0.8031 (p) REVERT: F 89 GLU cc_start: 0.6996 (mp0) cc_final: 0.6382 (mp0) REVERT: F 94 ARG cc_start: 0.7491 (ptt180) cc_final: 0.7208 (ptt180) REVERT: F 124 ARG cc_start: 0.7975 (mtp85) cc_final: 0.7306 (mpp80) REVERT: F 141 LYS cc_start: 0.8511 (mtpt) cc_final: 0.8211 (mtmt) REVERT: F 143 ARG cc_start: 0.7679 (tpt-90) cc_final: 0.7353 (tpt-90) REVERT: F 157 MET cc_start: 0.7996 (mmm) cc_final: 0.7498 (tpp) REVERT: F 177 LEU cc_start: 0.8102 (mt) cc_final: 0.7894 (mm) REVERT: F 201 LYS cc_start: 0.8176 (mttm) cc_final: 0.7839 (mmtt) REVERT: F 212 GLU cc_start: 0.8390 (tp30) cc_final: 0.7868 (tp30) REVERT: G 1 MET cc_start: 0.7594 (tpp) cc_final: 0.6918 (tpp) REVERT: G 7 PHE cc_start: 0.7269 (t80) cc_final: 0.6850 (t80) REVERT: G 14 LYS cc_start: 0.7713 (ttmt) cc_final: 0.7329 (tttt) REVERT: G 25 ARG cc_start: 0.8171 (mmm-85) cc_final: 0.7616 (mmm-85) REVERT: G 31 ARG cc_start: 0.7486 (mtm110) cc_final: 0.6739 (mtm110) REVERT: G 32 MET cc_start: 0.7789 (mmm) cc_final: 0.6909 (mmm) REVERT: G 58 LYS cc_start: 0.8306 (mtmt) cc_final: 0.7583 (pptt) REVERT: G 70 HIS cc_start: 0.6515 (m-70) cc_final: 0.5858 (t-90) REVERT: G 85 ARG cc_start: 0.8161 (ptt90) cc_final: 0.7748 (ptt-90) REVERT: G 95 LYS cc_start: 0.7699 (mttt) cc_final: 0.7380 (mtmt) REVERT: G 109 LEU cc_start: 0.7869 (tp) cc_final: 0.7477 (tp) REVERT: G 132 ARG cc_start: 0.7498 (OUTLIER) cc_final: 0.7087 (ptm160) REVERT: G 133 LEU cc_start: 0.7797 (mm) cc_final: 0.7387 (mm) REVERT: G 147 LEU cc_start: 0.8028 (mt) cc_final: 0.7674 (mp) REVERT: G 150 GLU cc_start: 0.7802 (tm-30) cc_final: 0.7059 (tm-30) REVERT: G 156 TYR cc_start: 0.7756 (m-80) cc_final: 0.7214 (m-80) REVERT: G 179 LEU cc_start: 0.7814 (tt) cc_final: 0.7584 (tt) REVERT: G 185 LEU cc_start: 0.7791 (mm) cc_final: 0.7470 (mm) REVERT: G 188 LYS cc_start: 0.7997 (tttm) cc_final: 0.7560 (mtpp) REVERT: G 189 ARG cc_start: 0.8229 (ptp90) cc_final: 0.7999 (ptp90) REVERT: G 192 ILE cc_start: 0.8206 (tp) cc_final: 0.7845 (tp) REVERT: H 49 LYS cc_start: 0.6830 (mmmt) cc_final: 0.6441 (mmtt) REVERT: H 50 GLU cc_start: 0.7017 (pp20) cc_final: 0.6362 (pp20) REVERT: H 57 ARG cc_start: 0.5660 (tpt90) cc_final: 0.5298 (tpt170) REVERT: H 58 LYS cc_start: 0.7524 (mmtp) cc_final: 0.7158 (mmtm) REVERT: H 74 LYS cc_start: 0.8399 (tmtt) cc_final: 0.7735 (tmtt) REVERT: H 78 ARG cc_start: 0.6933 (OUTLIER) cc_final: 0.6595 (mtm180) REVERT: H 103 LYS cc_start: 0.7077 (tmmt) cc_final: 0.6777 (tmmt) REVERT: H 143 ARG cc_start: 0.7513 (mmt90) cc_final: 0.7279 (mmt90) REVERT: H 145 ARG cc_start: 0.7151 (ttm-80) cc_final: 0.6821 (ttm-80) REVERT: H 167 GLU cc_start: 0.7615 (tm-30) cc_final: 0.7185 (tm-30) REVERT: H 171 GLU cc_start: 0.8263 (tp30) cc_final: 0.7781 (tp30) REVERT: H 188 GLU cc_start: 0.6455 (mp0) cc_final: 0.5610 (mp0) REVERT: I 6 ASP cc_start: 0.8000 (p0) cc_final: 0.7689 (p0) REVERT: I 8 TRP cc_start: 0.8356 (p-90) cc_final: 0.7929 (p-90) REVERT: I 17 LYS cc_start: 0.7573 (tppt) cc_final: 0.7053 (tppt) REVERT: I 28 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7661 (mm-30) REVERT: I 37 LYS cc_start: 0.8308 (mmtm) cc_final: 0.7828 (mppt) REVERT: I 53 LYS cc_start: 0.7989 (ptpp) cc_final: 0.7432 (ttpt) REVERT: I 59 ARG cc_start: 0.7568 (mtm-85) cc_final: 0.7084 (mtm110) REVERT: I 75 LYS cc_start: 0.7986 (ttmt) cc_final: 0.7725 (ttpp) REVERT: I 77 ARG cc_start: 0.8161 (ttp80) cc_final: 0.7865 (ttm110) REVERT: I 79 ILE cc_start: 0.8016 (mm) cc_final: 0.7705 (mm) REVERT: I 84 ASN cc_start: 0.7844 (t0) cc_final: 0.7413 (t0) REVERT: I 92 ARG cc_start: 0.8253 (mtp-110) cc_final: 0.7739 (mtm110) REVERT: I 96 LEU cc_start: 0.7952 (mt) cc_final: 0.7706 (mm) REVERT: I 116 HIS cc_start: 0.7475 (t-90) cc_final: 0.7113 (t70) REVERT: I 119 LEU cc_start: 0.7338 (mm) cc_final: 0.7025 (mp) REVERT: I 121 LEU cc_start: 0.6958 (mt) cc_final: 0.6664 (mt) REVERT: I 144 LYS cc_start: 0.8170 (mmtm) cc_final: 0.7948 (ptpt) REVERT: I 157 LYS cc_start: 0.8738 (OUTLIER) cc_final: 0.8266 (mmtt) REVERT: I 193 LYS cc_start: 0.7733 (mmtm) cc_final: 0.7330 (mmmt) REVERT: I 199 LEU cc_start: 0.7655 (mt) cc_final: 0.7362 (mt) REVERT: J 18 ARG cc_start: 0.7966 (mtt-85) cc_final: 0.7700 (mtt-85) REVERT: J 35 TYR cc_start: 0.8090 (m-80) cc_final: 0.7859 (m-10) REVERT: J 40 LYS cc_start: 0.8072 (mtpt) cc_final: 0.7487 (mtpp) REVERT: J 42 GLU cc_start: 0.8288 (mt-10) cc_final: 0.7794 (mt-10) REVERT: J 47 LYS cc_start: 0.7907 (mtpp) cc_final: 0.7671 (mtpp) REVERT: J 58 ARG cc_start: 0.7669 (ttm110) cc_final: 0.7134 (ttm110) REVERT: J 67 ASP cc_start: 0.7747 (t0) cc_final: 0.7512 (t0) REVERT: J 71 LEU cc_start: 0.7858 (mm) cc_final: 0.7576 (mt) REVERT: J 84 ILE cc_start: 0.8556 (tp) cc_final: 0.8268 (tp) REVERT: J 101 LYS cc_start: 0.7799 (ptmm) cc_final: 0.7133 (ptmm) REVERT: J 102 ILE cc_start: 0.7821 (mm) cc_final: 0.7351 (mm) REVERT: J 105 PHE cc_start: 0.8422 (m-80) cc_final: 0.8123 (m-80) REVERT: J 106 LEU cc_start: 0.8422 (mt) cc_final: 0.8048 (mm) REVERT: J 108 ARG cc_start: 0.8199 (mmm160) cc_final: 0.7841 (mmm160) REVERT: J 129 LEU cc_start: 0.7846 (OUTLIER) cc_final: 0.7416 (mt) REVERT: J 134 HIS cc_start: 0.7724 (m-70) cc_final: 0.7395 (m-70) REVERT: J 144 ILE cc_start: 0.8574 (mm) cc_final: 0.8245 (mm) REVERT: J 150 ARG cc_start: 0.8219 (ttm170) cc_final: 0.7445 (ttm170) REVERT: K 18 LYS cc_start: 0.7824 (mtpt) cc_final: 0.7585 (mtmt) REVERT: K 32 ASP cc_start: 0.7817 (t0) cc_final: 0.7465 (t0) REVERT: K 36 GLN cc_start: 0.8109 (tm-30) cc_final: 0.7714 (tm-30) REVERT: K 44 LYS cc_start: 0.8926 (ttpt) cc_final: 0.8525 (pptt) REVERT: K 45 TYR cc_start: 0.7963 (m-80) cc_final: 0.6856 (m-80) REVERT: K 59 LYS cc_start: 0.7929 (ptmm) cc_final: 0.7640 (ptmm) REVERT: K 76 MET cc_start: 0.8290 (tpt) cc_final: 0.7976 (tpt) REVERT: K 77 MET cc_start: 0.8247 (ptt) cc_final: 0.7977 (ptt) REVERT: K 88 MET cc_start: 0.8257 (OUTLIER) cc_final: 0.8023 (ttp) REVERT: K 91 ARG cc_start: 0.8414 (ptt90) cc_final: 0.8120 (ttp80) REVERT: K 98 GLU cc_start: 0.8053 (tp30) cc_final: 0.7445 (tp30) REVERT: K 147 VAL cc_start: 0.8305 (t) cc_final: 0.8072 (m) REVERT: K 149 GLN cc_start: 0.8674 (mt0) cc_final: 0.8428 (mt0) REVERT: K 182 LYS cc_start: 0.8442 (pptt) cc_final: 0.8201 (pttp) REVERT: K 184 SER cc_start: 0.8766 (t) cc_final: 0.8206 (t) REVERT: K 186 ASN cc_start: 0.8543 (m-40) cc_final: 0.8152 (m-40) REVERT: K 192 LYS cc_start: 0.8210 (mmtp) cc_final: 0.7958 (mmtp) REVERT: L 4 ILE cc_start: 0.7630 (OUTLIER) cc_final: 0.7347 (mt) REVERT: L 20 LYS cc_start: 0.7948 (mmmm) cc_final: 0.7613 (mmmm) REVERT: L 45 LYS cc_start: 0.7921 (mppt) cc_final: 0.7518 (mppt) REVERT: L 49 GLU cc_start: 0.7766 (pm20) cc_final: 0.7251 (pm20) REVERT: L 54 THR cc_start: 0.7639 (OUTLIER) cc_final: 0.7340 (m) REVERT: L 65 ASN cc_start: 0.7789 (t0) cc_final: 0.7489 (t0) REVERT: L 71 ARG cc_start: 0.7684 (mtt-85) cc_final: 0.7344 (mtt-85) REVERT: L 73 LEU cc_start: 0.7933 (mt) cc_final: 0.7680 (mt) REVERT: L 81 LYS cc_start: 0.8212 (mtpp) cc_final: 0.7551 (mtpp) REVERT: L 104 LYS cc_start: 0.6507 (ptmm) cc_final: 0.6126 (ptmm) REVERT: L 120 VAL cc_start: 0.7707 (OUTLIER) cc_final: 0.7474 (p) REVERT: L 121 GLN cc_start: 0.7718 (mm-40) cc_final: 0.7154 (mm-40) REVERT: L 144 LYS cc_start: 0.7237 (ptmt) cc_final: 0.6979 (ptmt) REVERT: M 21 MET cc_start: 0.8394 (tpp) cc_final: 0.7831 (tpp) REVERT: M 29 MET cc_start: 0.8339 (ttt) cc_final: 0.7961 (ttp) REVERT: M 49 MET cc_start: 0.8331 (mmm) cc_final: 0.7987 (mmm) REVERT: M 53 LYS cc_start: 0.8352 (OUTLIER) cc_final: 0.7873 (tttp) REVERT: M 60 GLU cc_start: 0.7387 (OUTLIER) cc_final: 0.6743 (pt0) REVERT: M 65 ARG cc_start: 0.8076 (mtp180) cc_final: 0.7864 (mtp85) REVERT: M 71 LEU cc_start: 0.8643 (tp) cc_final: 0.8416 (tt) REVERT: M 77 GLN cc_start: 0.7707 (tp40) cc_final: 0.7266 (tp40) REVERT: M 80 ARG cc_start: 0.8371 (mtm110) cc_final: 0.7894 (mtm110) REVERT: N 28 LEU cc_start: 0.8163 (mt) cc_final: 0.7844 (mm) REVERT: N 36 GLN cc_start: 0.8616 (mm-40) cc_final: 0.8122 (mm-40) REVERT: N 39 LYS cc_start: 0.8219 (mtpt) cc_final: 0.7983 (ttmm) REVERT: N 43 LYS cc_start: 0.7860 (mtmt) cc_final: 0.7615 (mtmt) REVERT: N 70 LYS cc_start: 0.7703 (mtmm) cc_final: 0.7464 (mttm) REVERT: N 73 ARG cc_start: 0.7038 (tpp80) cc_final: 0.6724 (tpp80) REVERT: N 109 LYS cc_start: 0.7649 (mmtp) cc_final: 0.7381 (mmtp) REVERT: N 122 ILE cc_start: 0.8195 (mt) cc_final: 0.7938 (mt) REVERT: N 129 TYR cc_start: 0.7272 (m-10) cc_final: 0.7001 (m-80) REVERT: N 140 LYS cc_start: 0.7985 (mttm) cc_final: 0.7660 (mttm) REVERT: O 12 MET cc_start: 0.4097 (ppp) cc_final: 0.3585 (ppp) REVERT: P 75 MET cc_start: 0.7874 (tmm) cc_final: 0.7288 (tmm) REVERT: P 87 GLU cc_start: 0.7766 (mt-10) cc_final: 0.7422 (mt-10) REVERT: P 98 ARG cc_start: 0.6858 (tmt170) cc_final: 0.5950 (tmt170) REVERT: P 117 ARG cc_start: 0.7974 (mmm-85) cc_final: 0.7676 (ttm-80) REVERT: P 140 THR cc_start: 0.7953 (p) cc_final: 0.7470 (p) REVERT: P 142 ARG cc_start: 0.7220 (ttt180) cc_final: 0.6661 (mtp180) REVERT: Q 25 LEU cc_start: 0.8386 (mt) cc_final: 0.8013 (mt) REVERT: Q 41 GLN cc_start: 0.8118 (mp10) cc_final: 0.7594 (mp10) REVERT: Q 62 LYS cc_start: 0.8416 (mtpt) cc_final: 0.7916 (ttpp) REVERT: Q 66 GLU cc_start: 0.7574 (mt-10) cc_final: 0.7083 (mt-10) REVERT: Q 70 MET cc_start: 0.8657 (OUTLIER) cc_final: 0.8311 (tmm) REVERT: Q 72 LYS cc_start: 0.8028 (mmtt) cc_final: 0.7451 (mmtt) REVERT: Q 78 THR cc_start: 0.8549 (OUTLIER) cc_final: 0.8320 (t) REVERT: Q 82 ASP cc_start: 0.8065 (p0) cc_final: 0.7549 (p0) REVERT: Q 89 MET cc_start: 0.8487 (mtm) cc_final: 0.8177 (mtp) REVERT: Q 93 MET cc_start: 0.8282 (OUTLIER) cc_final: 0.7737 (tpp) REVERT: Q 127 LYS cc_start: 0.8467 (ttmm) cc_final: 0.8136 (ttmm) REVERT: R 32 ILE cc_start: 0.8625 (mm) cc_final: 0.8200 (tp) REVERT: R 45 ARG cc_start: 0.7852 (mmm-85) cc_final: 0.7601 (mtp85) REVERT: R 50 LYS cc_start: 0.8572 (mmtt) cc_final: 0.8270 (mmtp) REVERT: R 71 ARG cc_start: 0.7263 (ptt-90) cc_final: 0.6961 (ptt-90) REVERT: R 131 LYS cc_start: 0.8544 (mppt) cc_final: 0.8219 (mmtm) REVERT: S 7 LYS cc_start: 0.8298 (ptpt) cc_final: 0.8085 (ptpt) REVERT: S 11 LYS cc_start: 0.8233 (tppt) cc_final: 0.7800 (tppt) REVERT: S 26 ASN cc_start: 0.7909 (m110) cc_final: 0.7630 (m-40) REVERT: S 31 ASN cc_start: 0.8286 (m-40) cc_final: 0.8038 (m110) REVERT: S 47 ARG cc_start: 0.8309 (tmm160) cc_final: 0.7865 (ttp-170) REVERT: S 60 ARG cc_start: 0.8137 (ptm160) cc_final: 0.7577 (ptm160) REVERT: S 67 ARG cc_start: 0.8015 (ttp-170) cc_final: 0.7581 (ttp-170) REVERT: T 8 LYS cc_start: 0.8671 (tptm) cc_final: 0.7934 (tptm) REVERT: T 38 ARG cc_start: 0.7903 (mtm110) cc_final: 0.7508 (mtm110) REVERT: T 58 GLU cc_start: 0.8402 (pt0) cc_final: 0.8171 (pt0) REVERT: T 94 LYS cc_start: 0.8675 (ptpp) cc_final: 0.8337 (ptpp) REVERT: T 101 ASN cc_start: 0.8250 (t0) cc_final: 0.7718 (t0) REVERT: T 112 GLU cc_start: 0.7711 (tp30) cc_final: 0.7204 (tp30) REVERT: T 116 LYS cc_start: 0.8526 (tppp) cc_final: 0.8093 (tppp) REVERT: T 134 GLN cc_start: 0.8119 (mp10) cc_final: 0.7747 (mp10) REVERT: U 38 LYS cc_start: 0.7977 (mtpt) cc_final: 0.7719 (mtmt) REVERT: U 41 LYS cc_start: 0.8333 (ttpt) cc_final: 0.7771 (ttpt) REVERT: U 53 PHE cc_start: 0.8702 (t80) cc_final: 0.8456 (t80) REVERT: U 64 LEU cc_start: 0.8583 (mp) cc_final: 0.8260 (mp) REVERT: U 65 TYR cc_start: 0.9030 (t80) cc_final: 0.8770 (t80) REVERT: U 129 ARG cc_start: 0.8016 (ttm-80) cc_final: 0.7204 (ttm-80) REVERT: U 133 ARG cc_start: 0.8267 (tpp80) cc_final: 0.7938 (tpp80) REVERT: V 28 ASN cc_start: 0.7818 (t0) cc_final: 0.7243 (t0) REVERT: V 46 LYS cc_start: 0.8406 (mtpt) cc_final: 0.8124 (mppt) REVERT: V 67 LYS cc_start: 0.7708 (mmtp) cc_final: 0.7445 (mttp) REVERT: V 111 GLU cc_start: 0.7069 (tp30) cc_final: 0.6459 (tp30) REVERT: V 112 VAL cc_start: 0.7760 (OUTLIER) cc_final: 0.7178 (m) REVERT: W 20 ARG cc_start: 0.8174 (tpt90) cc_final: 0.7193 (tpt90) REVERT: W 28 ARG cc_start: 0.8360 (ptm-80) cc_final: 0.8034 (ptm-80) REVERT: W 41 MET cc_start: 0.8087 (mtp) cc_final: 0.7792 (ttp) REVERT: W 88 LYS cc_start: 0.7502 (ttpp) cc_final: 0.6906 (ttpp) REVERT: W 92 ASN cc_start: 0.8157 (t0) cc_final: 0.7920 (t0) REVERT: W 111 MET cc_start: 0.7956 (OUTLIER) cc_final: 0.7680 (ptm) REVERT: W 118 ARG cc_start: 0.8007 (ttm110) cc_final: 0.7701 (ttm110) REVERT: W 126 LEU cc_start: 0.8557 (mt) cc_final: 0.8138 (mm) REVERT: X 5 ARG cc_start: 0.7706 (mtt180) cc_final: 0.7342 (mtt180) REVERT: X 12 LYS cc_start: 0.8003 (tptm) cc_final: 0.7642 (tptm) REVERT: X 14 ARG cc_start: 0.7455 (ttp80) cc_final: 0.6904 (ttp80) REVERT: X 15 SER cc_start: 0.7765 (m) cc_final: 0.7484 (p) REVERT: X 17 ARG cc_start: 0.8197 (tpp-160) cc_final: 0.7533 (tpm170) REVERT: X 20 GLN cc_start: 0.8291 (OUTLIER) cc_final: 0.7477 (mp10) REVERT: X 24 ASP cc_start: 0.7455 (t0) cc_final: 0.6353 (t0) REVERT: X 26 GLN cc_start: 0.6991 (mp10) cc_final: 0.5691 (mp10) REVERT: X 28 LYS cc_start: 0.7796 (tttp) cc_final: 0.7285 (tttm) REVERT: X 36 LEU cc_start: 0.7419 (tt) cc_final: 0.7111 (tt) REVERT: X 50 ILE cc_start: 0.8210 (mm) cc_final: 0.7951 (mm) REVERT: X 58 GLU cc_start: 0.7635 (mp0) cc_final: 0.7214 (mp0) REVERT: X 66 ILE cc_start: 0.8387 (mm) cc_final: 0.8092 (mm) REVERT: X 77 ASN cc_start: 0.8185 (p0) cc_final: 0.7829 (p0) REVERT: X 82 THR cc_start: 0.8602 (OUTLIER) cc_final: 0.8378 (p) REVERT: X 97 ASN cc_start: 0.8679 (t0) cc_final: 0.7608 (t0) REVERT: X 100 VAL cc_start: 0.8177 (OUTLIER) cc_final: 0.7847 (m) REVERT: X 107 ARG cc_start: 0.8130 (mtp180) cc_final: 0.7526 (ttt90) REVERT: X 119 ARG cc_start: 0.8197 (mtt-85) cc_final: 0.7456 (mtt-85) REVERT: X 127 ASN cc_start: 0.8631 (t0) cc_final: 0.8362 (t0) REVERT: Y 9 THR cc_start: 0.7840 (p) cc_final: 0.7527 (m) REVERT: Y 13 MET cc_start: 0.7229 (ttm) cc_final: 0.6967 (ttm) REVERT: Y 20 ARG cc_start: 0.7926 (mtm-85) cc_final: 0.7558 (mtm180) REVERT: Y 23 MET cc_start: 0.7291 (pmm) cc_final: 0.6711 (pmm) REVERT: Y 47 MET cc_start: 0.8133 (ttt) cc_final: 0.7792 (ttt) REVERT: Y 51 THR cc_start: 0.7625 (m) cc_final: 0.7275 (t) REVERT: Y 53 ASP cc_start: 0.7945 (t0) cc_final: 0.7649 (t0) REVERT: Y 60 PHE cc_start: 0.7911 (m-80) cc_final: 0.7690 (m-80) REVERT: Y 68 LYS cc_start: 0.8089 (mtpt) cc_final: 0.7665 (mtpt) REVERT: Y 69 THR cc_start: 0.7804 (m) cc_final: 0.7474 (p) REVERT: Y 84 LYS cc_start: 0.8169 (ttmt) cc_final: 0.7907 (ttmt) REVERT: Y 85 ASN cc_start: 0.7966 (m-40) cc_final: 0.7348 (m-40) REVERT: Y 88 LYS cc_start: 0.7911 (mmtm) cc_final: 0.7683 (mmtm) REVERT: Y 94 HIS cc_start: 0.8576 (m-70) cc_final: 0.8236 (m-70) REVERT: Y 97 TYR cc_start: 0.8220 (t80) cc_final: 0.8003 (t80) REVERT: Y 113 ARG cc_start: 0.7732 (mpp80) cc_final: 0.6723 (mpp80) REVERT: Y 118 ARG cc_start: 0.7516 (ttt90) cc_final: 0.7237 (ttt180) REVERT: Z 7 GLU cc_start: 0.7472 (pm20) cc_final: 0.7018 (pm20) REVERT: Z 15 ARG cc_start: 0.8585 (mtm180) cc_final: 0.8127 (mtm180) REVERT: Z 41 LYS cc_start: 0.7883 (ttpt) cc_final: 0.7663 (ttpt) REVERT: Z 55 ILE cc_start: 0.8497 (mp) cc_final: 0.8227 (mp) REVERT: Z 71 ARG cc_start: 0.7852 (ptm-80) cc_final: 0.7409 (ptm-80) REVERT: a 80 ARG cc_start: 0.7999 (tpp80) cc_final: 0.7543 (tpp80) REVERT: b 18 LYS cc_start: 0.8246 (ttpp) cc_final: 0.7786 (ttpp) REVERT: b 33 MET cc_start: 0.7434 (ptt) cc_final: 0.7197 (ptt) REVERT: c 12 LYS cc_start: 0.8129 (ptmm) cc_final: 0.7824 (ptmt) REVERT: c 19 GLN cc_start: 0.7514 (pm20) cc_final: 0.7164 (pm20) REVERT: c 26 CYS cc_start: 0.7778 (m) cc_final: 0.7369 (m) REVERT: c 37 LYS cc_start: 0.8169 (mtmt) cc_final: 0.7582 (mtmt) REVERT: c 89 ARG cc_start: 0.7824 (ttp80) cc_final: 0.7257 (ttp80) REVERT: c 96 THR cc_start: 0.8525 (m) cc_final: 0.8246 (t) REVERT: d 16 LYS cc_start: 0.8399 (ttpt) cc_final: 0.8088 (ttpt) REVERT: d 20 ARG cc_start: 0.8170 (mtt-85) cc_final: 0.7343 (mtp-110) REVERT: d 27 CYS cc_start: 0.8143 (OUTLIER) cc_final: 0.7519 (t) REVERT: d 31 ARG cc_start: 0.8154 (ptm160) cc_final: 0.7891 (ptm160) REVERT: d 37 ASP cc_start: 0.7857 (t70) cc_final: 0.7590 (t70) REVERT: e 8 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7883 (ttm110) REVERT: e 24 LYS cc_start: 0.8119 (ptpt) cc_final: 0.7635 (ptpt) REVERT: e 27 LYS cc_start: 0.8299 (mttp) cc_final: 0.7932 (mttp) REVERT: e 31 ARG cc_start: 0.8549 (ttp80) cc_final: 0.8109 (ttp80) REVERT: e 35 ARG cc_start: 0.7935 (ttt-90) cc_final: 0.7613 (tpp80) REVERT: f 48 LYS cc_start: 0.8268 (tptp) cc_final: 0.8067 (tptp) REVERT: g 132 MET cc_start: 0.5878 (ttp) cc_final: 0.4843 (ttp) REVERT: j 29 ASP cc_start: 0.7754 (m-30) cc_final: 0.7318 (t0) REVERT: j 43 TRP cc_start: 0.8477 (m100) cc_final: 0.7817 (m100) REVERT: j 54 ILE cc_start: 0.8194 (tt) cc_final: 0.7984 (tp) REVERT: j 56 GLN cc_start: 0.8121 (tm-30) cc_final: 0.7886 (tm-30) REVERT: j 62 HIS cc_start: 0.6779 (OUTLIER) cc_final: 0.6238 (t-90) REVERT: j 90 TRP cc_start: 0.7366 (m100) cc_final: 0.6614 (m100) REVERT: j 100 ARG cc_start: 0.8003 (ttm110) cc_final: 0.7656 (mtp85) REVERT: j 106 LYS cc_start: 0.7473 (mttt) cc_final: 0.6858 (mttt) REVERT: j 113 PHE cc_start: 0.8432 (OUTLIER) cc_final: 0.6855 (t80) REVERT: j 127 LYS cc_start: 0.7695 (mmtp) cc_final: 0.7044 (mttp) REVERT: j 166 VAL cc_start: 0.7437 (m) cc_final: 0.7191 (p) REVERT: j 172 LYS cc_start: 0.8365 (mmtp) cc_final: 0.7687 (mmtp) REVERT: j 181 ASN cc_start: 0.7942 (t0) cc_final: 0.7567 (t0) REVERT: j 185 LYS cc_start: 0.6791 (mppt) cc_final: 0.6482 (mppt) REVERT: j 213 ASP cc_start: 0.7959 (p0) cc_final: 0.7743 (p0) REVERT: j 220 ASP cc_start: 0.6921 (p0) cc_final: 0.6051 (p0) REVERT: j 222 ASN cc_start: 0.7996 (p0) cc_final: 0.7587 (p0) REVERT: j 234 ASP cc_start: 0.7223 (t70) cc_final: 0.6766 (t0) REVERT: j 235 ILE cc_start: 0.7634 (mm) cc_final: 0.7202 (tp) REVERT: j 246 TYR cc_start: 0.7638 (t80) cc_final: 0.7323 (t80) REVERT: j 268 ASP cc_start: 0.7476 (OUTLIER) cc_final: 0.7007 (m-30) REVERT: j 269 GLU cc_start: 0.7932 (tp30) cc_final: 0.7366 (tp30) REVERT: j 296 GLN cc_start: 0.7326 (mm-40) cc_final: 0.7119 (mm-40) REVERT: j 299 PHE cc_start: 0.8290 (m-80) cc_final: 0.7684 (m-80) REVERT: j 304 ASP cc_start: 0.7590 (p0) cc_final: 0.7334 (p0) outliers start: 239 outliers final: 171 residues processed: 1939 average time/residue: 0.9358 time to fit residues: 2852.5284 Evaluate side-chains 2050 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1846 time to evaluate : 4.585 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 624 THR Chi-restraints excluded: chain 1 residue 627 ASP Chi-restraints excluded: chain 1 residue 653 HIS Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 726 VAL Chi-restraints excluded: chain 1 residue 772 VAL Chi-restraints excluded: chain 1 residue 821 VAL Chi-restraints excluded: chain 1 residue 848 LYS Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 877 LEU Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 945 LEU Chi-restraints excluded: chain 1 residue 954 ASP Chi-restraints excluded: chain 1 residue 961 ASP Chi-restraints excluded: chain 1 residue 967 LEU Chi-restraints excluded: chain 1 residue 992 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1033 VAL Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1198 PHE Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 31 ASP Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 76 ILE Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 76 ASN Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 149 GLN Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 169 MET Chi-restraints excluded: chain C residue 181 LEU Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain D residue 71 LYS Chi-restraints excluded: chain D residue 107 LEU Chi-restraints excluded: chain D residue 108 LYS Chi-restraints excluded: chain D residue 117 ARG Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 156 VAL Chi-restraints excluded: chain E residue 188 ASN Chi-restraints excluded: chain E residue 236 ILE Chi-restraints excluded: chain E residue 250 GLU Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 79 PHE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 104 SER Chi-restraints excluded: chain F residue 123 LEU Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 13 GLN Chi-restraints excluded: chain G residue 20 ASP Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 132 ARG Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 181 THR Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 215 LYS Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 78 ARG Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 106 SER Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 143 LYS Chi-restraints excluded: chain I residue 157 LYS Chi-restraints excluded: chain J residue 28 GLU Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 156 HIS Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 24 SER Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 83 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 171 GLU Chi-restraints excluded: chain K residue 199 VAL Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 25 LEU Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 60 CYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain N residue 4 MET Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain N residue 34 LYS Chi-restraints excluded: chain N residue 62 GLN Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain O residue 22 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 62 VAL Chi-restraints excluded: chain O residue 75 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 70 MET Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 93 MET Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 25 CYS Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 113 ILE Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 41 ILE Chi-restraints excluded: chain S residue 45 LYS Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain T residue 12 ILE Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain T residue 78 LYS Chi-restraints excluded: chain U residue 4 VAL Chi-restraints excluded: chain U residue 5 THR Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 27 LYS Chi-restraints excluded: chain U residue 34 VAL Chi-restraints excluded: chain U residue 59 SER Chi-restraints excluded: chain U residue 76 THR Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain U residue 113 VAL Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 22 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain W residue 13 SER Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 94 LEU Chi-restraints excluded: chain W residue 111 MET Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 54 VAL Chi-restraints excluded: chain Y residue 74 MET Chi-restraints excluded: chain Y residue 117 VAL Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 69 THR Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain c residue 40 VAL Chi-restraints excluded: chain c residue 60 ASP Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 28 THR Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 15 GLN Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 26 GLN Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 113 PHE Chi-restraints excluded: chain j residue 165 ILE Chi-restraints excluded: chain j residue 186 THR Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 192 THR Chi-restraints excluded: chain j residue 198 VAL Chi-restraints excluded: chain j residue 219 TRP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain j residue 268 ASP Chi-restraints excluded: chain j residue 305 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 420 optimal weight: 1.9990 chunk 271 optimal weight: 1.9990 chunk 406 optimal weight: 0.7980 chunk 204 optimal weight: 1.9990 chunk 133 optimal weight: 6.9990 chunk 131 optimal weight: 20.0000 chunk 432 optimal weight: 0.3980 chunk 463 optimal weight: 0.5980 chunk 336 optimal weight: 0.6980 chunk 63 optimal weight: 1.9990 chunk 534 optimal weight: 0.6980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 917 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 ASN K 83 ASN K 148 ASN ** M 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 15 ASN Z 21 ASN a 64 ASN b 49 HIS b 65 GLN j 237 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7485 moved from start: 0.2933 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 86093 Z= 0.187 Angle : 0.575 11.251 124517 Z= 0.292 Chirality : 0.038 0.307 15341 Planarity : 0.004 0.057 9366 Dihedral : 22.679 179.484 33176 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 9.78 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.47 % Favored : 95.45 % Rotamer: Outliers : 4.48 % Allowed : 22.18 % Favored : 73.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: -0.39 (0.11), residues: 5434 helix: 0.94 (0.13), residues: 1688 sheet: 0.09 (0.16), residues: 985 loop : -1.16 (0.12), residues: 2761 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP 11207 HIS 0.030 0.001 HIS 1 653 PHE 0.028 0.001 PHE 1 997 TYR 0.024 0.001 TYR M 78 ARG 0.009 0.000 ARG f 44 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2067 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1854 time to evaluate : 4.764 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 642 THR cc_start: 0.7612 (p) cc_final: 0.7364 (p) REVERT: 1 698 MET cc_start: 0.6947 (ttm) cc_final: 0.6244 (ttm) REVERT: 1 739 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7340 (pp20) REVERT: 1 742 ASN cc_start: 0.8094 (m-40) cc_final: 0.7664 (m-40) REVERT: 1 789 GLU cc_start: 0.8157 (tm-30) cc_final: 0.7720 (pp20) REVERT: 1 804 ASN cc_start: 0.6682 (m110) cc_final: 0.6442 (t0) REVERT: 1 808 PHE cc_start: 0.6227 (p90) cc_final: 0.5524 (p90) REVERT: 1 815 ARG cc_start: 0.8134 (mmp80) cc_final: 0.7461 (mmp80) REVERT: 1 831 MET cc_start: 0.7810 (tpp) cc_final: 0.7353 (tpp) REVERT: 1 834 LEU cc_start: 0.8168 (mt) cc_final: 0.7913 (mt) REVERT: 1 845 MET cc_start: 0.8242 (mmt) cc_final: 0.7642 (mmt) REVERT: 1 862 GLU cc_start: 0.7134 (tp30) cc_final: 0.6629 (tm-30) REVERT: 1 864 LYS cc_start: 0.6223 (tptt) cc_final: 0.5401 (tptt) REVERT: 1 877 LEU cc_start: 0.6940 (OUTLIER) cc_final: 0.6636 (tt) REVERT: 1 884 GLU cc_start: 0.6820 (pt0) cc_final: 0.6346 (pm20) REVERT: 1 886 ASP cc_start: 0.7879 (t0) cc_final: 0.7420 (p0) REVERT: 1 889 ILE cc_start: 0.7525 (mp) cc_final: 0.7183 (tp) REVERT: 1 894 GLU cc_start: 0.7936 (tt0) cc_final: 0.7482 (tp30) REVERT: 1 910 MET cc_start: 0.7187 (OUTLIER) cc_final: 0.6923 (mmp) REVERT: 1 916 LYS cc_start: 0.7385 (ptmt) cc_final: 0.6977 (pttp) REVERT: 1 923 LYS cc_start: 0.7517 (mmtt) cc_final: 0.6844 (ttmm) REVERT: 1 939 GLU cc_start: 0.7677 (mt-10) cc_final: 0.7189 (mp0) REVERT: 1 959 LEU cc_start: 0.6902 (mp) cc_final: 0.6659 (mp) REVERT: 1 972 ASN cc_start: 0.7435 (p0) cc_final: 0.7223 (p0) REVERT: 1 975 LYS cc_start: 0.7535 (ptpp) cc_final: 0.7228 (ptpp) REVERT: 1 979 LYS cc_start: 0.7705 (mptt) cc_final: 0.6931 (mttt) REVERT: 1 992 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7414 (mt-10) REVERT: 1 1016 LYS cc_start: 0.8072 (pttp) cc_final: 0.7770 (ttpp) REVERT: 1 1030 GLN cc_start: 0.8288 (tm-30) cc_final: 0.7854 (tm-30) REVERT: 1 1040 ARG cc_start: 0.7612 (OUTLIER) cc_final: 0.7285 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7106 (m-30) cc_final: 0.6827 (m-30) REVERT: 1 1047 GLU cc_start: 0.7600 (pp20) cc_final: 0.7259 (pp20) REVERT: 1 1055 ARG cc_start: 0.8235 (mtp-110) cc_final: 0.7076 (mtp-110) REVERT: 1 1067 ASP cc_start: 0.7983 (m-30) cc_final: 0.7644 (m-30) REVERT: 1 1078 LYS cc_start: 0.8160 (OUTLIER) cc_final: 0.7941 (mmmm) REVERT: 1 1079 GLN cc_start: 0.7950 (tp-100) cc_final: 0.7544 (tp40) REVERT: 1 1081 GLN cc_start: 0.7704 (mt0) cc_final: 0.7418 (mm-40) REVERT: 1 1085 LYS cc_start: 0.8480 (ttmm) cc_final: 0.8132 (tppt) REVERT: 1 1100 TYR cc_start: 0.7582 (t80) cc_final: 0.7146 (t80) REVERT: 1 1118 GLN cc_start: 0.6211 (pp30) cc_final: 0.5852 (tm-30) REVERT: 1 1119 VAL cc_start: 0.7516 (OUTLIER) cc_final: 0.7124 (t) REVERT: 1 1121 GLN cc_start: 0.7176 (mp10) cc_final: 0.6657 (mp10) REVERT: 1 1125 MET cc_start: 0.7091 (mmm) cc_final: 0.6697 (mmm) REVERT: 1 1164 ILE cc_start: 0.7879 (pt) cc_final: 0.7254 (mm) REVERT: 1 1171 MET cc_start: 0.7864 (tpp) cc_final: 0.7453 (tpt) REVERT: 1 1188 ARG cc_start: 0.8111 (tpm170) cc_final: 0.7498 (tpp-160) REVERT: 1 1192 ASP cc_start: 0.7563 (m-30) cc_final: 0.6480 (m-30) REVERT: 1 1198 PHE cc_start: 0.7754 (OUTLIER) cc_final: 0.7383 (t80) REVERT: 1 1201 GLU cc_start: 0.7775 (tt0) cc_final: 0.6784 (mp0) REVERT: 1 1206 ASP cc_start: 0.7921 (t0) cc_final: 0.7107 (t0) REVERT: 1 1215 LYS cc_start: 0.8739 (pptt) cc_final: 0.8304 (pttp) REVERT: 4 44 ASN cc_start: 0.7586 (p0) cc_final: 0.7029 (p0) REVERT: 4 50 MET cc_start: 0.6680 (tpp) cc_final: 0.6463 (tpt) REVERT: B 8 LEU cc_start: 0.7950 (mt) cc_final: 0.7711 (mm) REVERT: B 25 LEU cc_start: 0.7161 (OUTLIER) cc_final: 0.6875 (mt) REVERT: B 29 ASN cc_start: 0.7900 (m110) cc_final: 0.7453 (m110) REVERT: B 33 GLN cc_start: 0.7127 (mt0) cc_final: 0.6710 (mp10) REVERT: B 69 GLU cc_start: 0.7521 (mp0) cc_final: 0.7184 (mp0) REVERT: B 74 VAL cc_start: 0.7622 (t) cc_final: 0.7228 (p) REVERT: B 85 ARG cc_start: 0.8051 (ttt-90) cc_final: 0.7554 (ttt-90) REVERT: B 110 ASN cc_start: 0.8143 (t0) cc_final: 0.7879 (t0) REVERT: B 149 ASN cc_start: 0.8343 (t0) cc_final: 0.7803 (t0) REVERT: B 177 MET cc_start: 0.8061 (tpp) cc_final: 0.7688 (tpp) REVERT: B 183 LEU cc_start: 0.8135 (mt) cc_final: 0.7928 (tp) REVERT: B 185 MET cc_start: 0.7954 (mmt) cc_final: 0.7709 (mmt) REVERT: B 198 MET cc_start: 0.7765 (ptm) cc_final: 0.7442 (ptm) REVERT: B 200 ASP cc_start: 0.7379 (m-30) cc_final: 0.7026 (m-30) REVERT: C 85 LYS cc_start: 0.7270 (mtmt) cc_final: 0.7050 (mtmt) REVERT: C 94 LYS cc_start: 0.7832 (tttm) cc_final: 0.7484 (tppt) REVERT: C 113 MET cc_start: 0.8096 (mtp) cc_final: 0.7852 (mtp) REVERT: C 150 ILE cc_start: 0.8131 (mp) cc_final: 0.7881 (mp) REVERT: C 166 LYS cc_start: 0.7681 (ttpt) cc_final: 0.7312 (ttmm) REVERT: C 167 LYS cc_start: 0.7642 (tptp) cc_final: 0.7375 (tppt) REVERT: C 174 ARG cc_start: 0.8436 (tmm-80) cc_final: 0.7722 (tmm-80) REVERT: C 182 LYS cc_start: 0.7581 (tptt) cc_final: 0.6771 (tppt) REVERT: C 186 ASN cc_start: 0.8315 (m110) cc_final: 0.7569 (m-40) REVERT: C 187 LYS cc_start: 0.8256 (tttt) cc_final: 0.7949 (ttmt) REVERT: C 191 ASP cc_start: 0.8065 (t70) cc_final: 0.7354 (t0) REVERT: C 195 LYS cc_start: 0.7812 (ttmt) cc_final: 0.7584 (mttp) REVERT: C 207 LEU cc_start: 0.8446 (mm) cc_final: 0.8037 (mm) REVERT: C 214 LYS cc_start: 0.8214 (mmmm) cc_final: 0.7466 (mmmt) REVERT: C 218 LEU cc_start: 0.8228 (mt) cc_final: 0.7541 (mp) REVERT: C 219 LYS cc_start: 0.7840 (mttm) cc_final: 0.7330 (mmmm) REVERT: C 227 LYS cc_start: 0.8208 (ptmt) cc_final: 0.7916 (pttp) REVERT: C 229 MET cc_start: 0.8048 (tpp) cc_final: 0.7721 (tpp) REVERT: D 65 LYS cc_start: 0.8057 (mmtt) cc_final: 0.7662 (mmtt) REVERT: D 68 ARG cc_start: 0.8153 (mtt90) cc_final: 0.7902 (mtm110) REVERT: D 73 MET cc_start: 0.8420 (mtt) cc_final: 0.8165 (mtt) REVERT: D 75 ILE cc_start: 0.8643 (mt) cc_final: 0.8424 (mm) REVERT: D 92 GLU cc_start: 0.7487 (mp0) cc_final: 0.6901 (mp0) REVERT: D 98 LEU cc_start: 0.7684 (mp) cc_final: 0.6932 (tp) REVERT: D 121 ARG cc_start: 0.7206 (ttm-80) cc_final: 0.6770 (ttm-80) REVERT: D 125 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7275 (mmmm) REVERT: D 176 LYS cc_start: 0.7868 (mtmm) cc_final: 0.7533 (mtmm) REVERT: D 213 LEU cc_start: 0.8618 (mt) cc_final: 0.8334 (mt) REVERT: D 215 MET cc_start: 0.8341 (mtt) cc_final: 0.8035 (mtm) REVERT: D 250 TYR cc_start: 0.7873 (t80) cc_final: 0.7401 (t80) REVERT: D 272 HIS cc_start: 0.8247 (t70) cc_final: 0.7591 (t70) REVERT: E 20 LEU cc_start: 0.8375 (mp) cc_final: 0.8073 (tp) REVERT: E 47 PHE cc_start: 0.8252 (t80) cc_final: 0.7855 (t80) REVERT: E 64 ILE cc_start: 0.8219 (mt) cc_final: 0.7872 (mp) REVERT: E 66 MET cc_start: 0.7776 (mmm) cc_final: 0.7378 (mmm) REVERT: E 79 ASP cc_start: 0.7463 (t0) cc_final: 0.6932 (t0) REVERT: E 129 ILE cc_start: 0.8519 (OUTLIER) cc_final: 0.8250 (mp) REVERT: E 168 LYS cc_start: 0.7814 (mmtt) cc_final: 0.7295 (mmtt) REVERT: E 174 LYS cc_start: 0.8210 (mmmm) cc_final: 0.7767 (mmmm) REVERT: E 180 LEU cc_start: 0.7329 (tp) cc_final: 0.6879 (tp) REVERT: E 195 ILE cc_start: 0.8285 (mm) cc_final: 0.7998 (mt) REVERT: E 198 ARG cc_start: 0.7579 (ptm160) cc_final: 0.7303 (ptm160) REVERT: E 212 ASP cc_start: 0.7473 (t0) cc_final: 0.7087 (t0) REVERT: E 218 PHE cc_start: 0.7787 (p90) cc_final: 0.7252 (p90) REVERT: E 226 PHE cc_start: 0.7891 (t80) cc_final: 0.7222 (t80) REVERT: E 227 VAL cc_start: 0.7815 (t) cc_final: 0.7524 (t) REVERT: E 233 LYS cc_start: 0.8139 (tppp) cc_final: 0.7646 (tppp) REVERT: E 236 ILE cc_start: 0.8591 (OUTLIER) cc_final: 0.8076 (mm) REVERT: E 238 LEU cc_start: 0.8172 (mp) cc_final: 0.7969 (mp) REVERT: E 242 LYS cc_start: 0.8439 (mmpt) cc_final: 0.8087 (mmpt) REVERT: E 248 ILE cc_start: 0.8250 (tp) cc_final: 0.8020 (mm) REVERT: E 250 GLU cc_start: 0.7093 (OUTLIER) cc_final: 0.6716 (pm20) REVERT: E 252 ARG cc_start: 0.8115 (ttp-170) cc_final: 0.7665 (ttp-170) REVERT: E 254 LYS cc_start: 0.8232 (tttm) cc_final: 0.7875 (tttm) REVERT: F 48 ILE cc_start: 0.7731 (mt) cc_final: 0.7464 (mp) REVERT: F 70 THR cc_start: 0.8304 (m) cc_final: 0.8013 (p) REVERT: F 76 ARG cc_start: 0.7696 (tpt-90) cc_final: 0.7346 (tpt-90) REVERT: F 89 GLU cc_start: 0.7031 (mp0) cc_final: 0.6436 (mp0) REVERT: F 94 ARG cc_start: 0.7450 (ptt180) cc_final: 0.7158 (ptt180) REVERT: F 124 ARG cc_start: 0.7985 (mtp85) cc_final: 0.7329 (mpp80) REVERT: F 143 ARG cc_start: 0.7658 (tpt-90) cc_final: 0.7265 (tpt-90) REVERT: F 157 MET cc_start: 0.8033 (mmm) cc_final: 0.7486 (tpp) REVERT: F 177 LEU cc_start: 0.8105 (mt) cc_final: 0.7899 (mm) REVERT: F 201 LYS cc_start: 0.8190 (mttm) cc_final: 0.7830 (mmtt) REVERT: F 212 GLU cc_start: 0.8325 (tp30) cc_final: 0.7797 (tp30) REVERT: G 1 MET cc_start: 0.7590 (tpp) cc_final: 0.6911 (tpp) REVERT: G 7 PHE cc_start: 0.7186 (t80) cc_final: 0.6763 (t80) REVERT: G 14 LYS cc_start: 0.7655 (ttmt) cc_final: 0.7268 (tttt) REVERT: G 25 ARG cc_start: 0.8146 (mmm-85) cc_final: 0.7576 (mmm-85) REVERT: G 32 MET cc_start: 0.7762 (mmm) cc_final: 0.7074 (mmm) REVERT: G 58 LYS cc_start: 0.8294 (mtmt) cc_final: 0.7562 (pptt) REVERT: G 70 HIS cc_start: 0.6461 (m-70) cc_final: 0.5805 (t-90) REVERT: G 85 ARG cc_start: 0.8122 (ptt90) cc_final: 0.7728 (ptt-90) REVERT: G 95 LYS cc_start: 0.7687 (mttt) cc_final: 0.7332 (mtmt) REVERT: G 109 LEU cc_start: 0.7829 (tp) cc_final: 0.7438 (tp) REVERT: G 133 LEU cc_start: 0.7801 (mm) cc_final: 0.7472 (mm) REVERT: G 147 LEU cc_start: 0.8014 (mt) cc_final: 0.7661 (mp) REVERT: G 150 GLU cc_start: 0.7806 (tm-30) cc_final: 0.7060 (tm-30) REVERT: G 156 TYR cc_start: 0.7752 (m-80) cc_final: 0.7208 (m-80) REVERT: G 179 LEU cc_start: 0.7796 (tt) cc_final: 0.7548 (tt) REVERT: G 185 LEU cc_start: 0.7775 (mm) cc_final: 0.7460 (mm) REVERT: G 188 LYS cc_start: 0.7995 (tttm) cc_final: 0.7550 (mtpp) REVERT: G 189 ARG cc_start: 0.8197 (ptp90) cc_final: 0.7959 (ptp90) REVERT: G 192 ILE cc_start: 0.8213 (tp) cc_final: 0.7849 (tp) REVERT: H 49 LYS cc_start: 0.6853 (mmmt) cc_final: 0.6431 (mmtt) REVERT: H 50 GLU cc_start: 0.6972 (pp20) cc_final: 0.6309 (pp20) REVERT: H 58 LYS cc_start: 0.7515 (mmtp) cc_final: 0.7180 (mmtm) REVERT: H 74 LYS cc_start: 0.8270 (tmtt) cc_final: 0.7588 (tmtt) REVERT: H 78 ARG cc_start: 0.6910 (OUTLIER) cc_final: 0.6563 (mtm180) REVERT: H 103 LYS cc_start: 0.7064 (tmmt) cc_final: 0.6622 (tmmt) REVERT: H 167 GLU cc_start: 0.7613 (tm-30) cc_final: 0.7180 (tm-30) REVERT: H 171 GLU cc_start: 0.8249 (tp30) cc_final: 0.7739 (tp30) REVERT: H 188 GLU cc_start: 0.6448 (mp0) cc_final: 0.5603 (mp0) REVERT: I 6 ASP cc_start: 0.8063 (p0) cc_final: 0.7717 (p0) REVERT: I 8 TRP cc_start: 0.8336 (p-90) cc_final: 0.7935 (p-90) REVERT: I 17 LYS cc_start: 0.7560 (tppt) cc_final: 0.7014 (tppt) REVERT: I 28 GLU cc_start: 0.7864 (mm-30) cc_final: 0.7554 (mm-30) REVERT: I 53 LYS cc_start: 0.7976 (ptpp) cc_final: 0.7660 (ptpp) REVERT: I 59 ARG cc_start: 0.7571 (mtm-85) cc_final: 0.7124 (mtm110) REVERT: I 75 LYS cc_start: 0.7972 (ttmt) cc_final: 0.7709 (ttmt) REVERT: I 77 ARG cc_start: 0.8143 (ttp80) cc_final: 0.7868 (ttm110) REVERT: I 79 ILE cc_start: 0.8016 (mm) cc_final: 0.7693 (mm) REVERT: I 84 ASN cc_start: 0.7839 (t0) cc_final: 0.7400 (t0) REVERT: I 92 ARG cc_start: 0.8237 (mtp-110) cc_final: 0.7757 (mtm110) REVERT: I 96 LEU cc_start: 0.7941 (mt) cc_final: 0.7693 (mm) REVERT: I 116 HIS cc_start: 0.7470 (t-90) cc_final: 0.7074 (t70) REVERT: I 119 LEU cc_start: 0.7327 (mm) cc_final: 0.7019 (mp) REVERT: I 121 LEU cc_start: 0.6856 (mt) cc_final: 0.6550 (mt) REVERT: I 193 LYS cc_start: 0.7728 (mmtm) cc_final: 0.7366 (mmtm) REVERT: I 199 LEU cc_start: 0.7584 (mt) cc_final: 0.7331 (mt) REVERT: J 18 ARG cc_start: 0.7939 (mtt-85) cc_final: 0.7668 (mtt-85) REVERT: J 35 TYR cc_start: 0.8063 (m-80) cc_final: 0.7789 (m-10) REVERT: J 40 LYS cc_start: 0.8106 (mtpt) cc_final: 0.7744 (mtpp) REVERT: J 42 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7730 (mt-10) REVERT: J 47 LYS cc_start: 0.7908 (mtpp) cc_final: 0.7667 (mtpp) REVERT: J 58 ARG cc_start: 0.7647 (ttm110) cc_final: 0.7104 (ttm110) REVERT: J 71 LEU cc_start: 0.7871 (mm) cc_final: 0.7603 (mt) REVERT: J 84 ILE cc_start: 0.8560 (tp) cc_final: 0.8273 (tp) REVERT: J 96 TYR cc_start: 0.8101 (m-10) cc_final: 0.7771 (m-80) REVERT: J 101 LYS cc_start: 0.7799 (ptmm) cc_final: 0.7127 (ptmm) REVERT: J 102 ILE cc_start: 0.7823 (mm) cc_final: 0.7357 (mm) REVERT: J 105 PHE cc_start: 0.8418 (m-80) cc_final: 0.8114 (m-80) REVERT: J 106 LEU cc_start: 0.8434 (mt) cc_final: 0.8058 (mm) REVERT: J 108 ARG cc_start: 0.8221 (mmm160) cc_final: 0.7864 (mmm160) REVERT: J 129 LEU cc_start: 0.7866 (OUTLIER) cc_final: 0.7440 (mt) REVERT: J 132 GLN cc_start: 0.8203 (mm-40) cc_final: 0.7525 (mm-40) REVERT: J 134 HIS cc_start: 0.7705 (m-70) cc_final: 0.7387 (m-70) REVERT: J 144 ILE cc_start: 0.8584 (mm) cc_final: 0.8258 (mm) REVERT: J 150 ARG cc_start: 0.8248 (ttm170) cc_final: 0.7856 (tpp80) REVERT: J 161 LEU cc_start: 0.8067 (OUTLIER) cc_final: 0.7858 (mt) REVERT: K 18 LYS cc_start: 0.7835 (mtpt) cc_final: 0.7588 (mtmt) REVERT: K 32 ASP cc_start: 0.7824 (t0) cc_final: 0.7494 (t0) REVERT: K 36 GLN cc_start: 0.8109 (tm-30) cc_final: 0.7730 (tm-30) REVERT: K 45 TYR cc_start: 0.7953 (m-80) cc_final: 0.6924 (m-80) REVERT: K 59 LYS cc_start: 0.7913 (ptmm) cc_final: 0.7627 (ptmm) REVERT: K 76 MET cc_start: 0.8308 (tpt) cc_final: 0.8006 (tpt) REVERT: K 88 MET cc_start: 0.8236 (OUTLIER) cc_final: 0.8033 (ttp) REVERT: K 91 ARG cc_start: 0.8420 (ptt90) cc_final: 0.8104 (ttp80) REVERT: K 98 GLU cc_start: 0.7931 (tp30) cc_final: 0.7344 (tp30) REVERT: K 147 VAL cc_start: 0.8292 (t) cc_final: 0.8067 (m) REVERT: K 149 GLN cc_start: 0.8667 (mt0) cc_final: 0.8396 (mt0) REVERT: K 182 LYS cc_start: 0.8444 (pptt) cc_final: 0.8205 (pttp) REVERT: K 184 SER cc_start: 0.8748 (t) cc_final: 0.8196 (t) REVERT: K 186 ASN cc_start: 0.8560 (m-40) cc_final: 0.8171 (m-40) REVERT: K 192 LYS cc_start: 0.8178 (mmtp) cc_final: 0.7928 (mmtp) REVERT: L 4 ILE cc_start: 0.7617 (OUTLIER) cc_final: 0.7334 (mt) REVERT: L 20 LYS cc_start: 0.7939 (mmmm) cc_final: 0.7600 (mmmm) REVERT: L 45 LYS cc_start: 0.7912 (mppt) cc_final: 0.7513 (mppt) REVERT: L 49 GLU cc_start: 0.7770 (pm20) cc_final: 0.7157 (pm20) REVERT: L 54 THR cc_start: 0.7591 (OUTLIER) cc_final: 0.7293 (m) REVERT: L 65 ASN cc_start: 0.7792 (t0) cc_final: 0.7505 (t0) REVERT: L 71 ARG cc_start: 0.7648 (mtt-85) cc_final: 0.7295 (mtt-85) REVERT: L 73 LEU cc_start: 0.7942 (mt) cc_final: 0.7672 (mt) REVERT: L 81 LYS cc_start: 0.8139 (mtpp) cc_final: 0.7488 (mtpp) REVERT: L 104 LYS cc_start: 0.6508 (ptmm) cc_final: 0.6131 (ptmm) REVERT: L 120 VAL cc_start: 0.7660 (OUTLIER) cc_final: 0.7417 (p) REVERT: L 121 GLN cc_start: 0.7712 (mm-40) cc_final: 0.7127 (mm-40) REVERT: L 144 LYS cc_start: 0.7174 (ptmt) cc_final: 0.6898 (ptmt) REVERT: M 17 LYS cc_start: 0.8823 (ttpp) cc_final: 0.8586 (tttp) REVERT: M 21 MET cc_start: 0.8365 (tpp) cc_final: 0.7824 (tpp) REVERT: M 29 MET cc_start: 0.8289 (ttt) cc_final: 0.7945 (ttp) REVERT: M 49 MET cc_start: 0.8357 (mmm) cc_final: 0.8021 (mmm) REVERT: M 53 LYS cc_start: 0.8325 (OUTLIER) cc_final: 0.7941 (tttp) REVERT: M 65 ARG cc_start: 0.8072 (mtp180) cc_final: 0.7856 (mtp85) REVERT: M 71 LEU cc_start: 0.8614 (tp) cc_final: 0.8403 (tt) REVERT: M 77 GLN cc_start: 0.7686 (tp40) cc_final: 0.7249 (tp40) REVERT: M 80 ARG cc_start: 0.8316 (mtm110) cc_final: 0.7814 (ttm110) REVERT: N 28 LEU cc_start: 0.8163 (mt) cc_final: 0.7850 (mm) REVERT: N 36 GLN cc_start: 0.8569 (mm-40) cc_final: 0.8079 (mm-40) REVERT: N 39 LYS cc_start: 0.8201 (mtpt) cc_final: 0.7962 (ttmm) REVERT: N 43 LYS cc_start: 0.7842 (mtmt) cc_final: 0.7601 (mtmt) REVERT: N 73 ARG cc_start: 0.6847 (tpp80) cc_final: 0.6452 (tpp80) REVERT: N 109 LYS cc_start: 0.7604 (mmtp) cc_final: 0.7348 (mmtp) REVERT: N 122 ILE cc_start: 0.8254 (mt) cc_final: 0.8004 (mt) REVERT: N 129 TYR cc_start: 0.7344 (m-10) cc_final: 0.7136 (m-80) REVERT: N 140 LYS cc_start: 0.7980 (mttm) cc_final: 0.7656 (mttm) REVERT: O 12 MET cc_start: 0.4071 (ppp) cc_final: 0.3579 (ppp) REVERT: P 75 MET cc_start: 0.7854 (tmm) cc_final: 0.7276 (tmm) REVERT: P 87 GLU cc_start: 0.7751 (mt-10) cc_final: 0.7399 (mt-10) REVERT: P 117 ARG cc_start: 0.7960 (mmm-85) cc_final: 0.7659 (ttm-80) REVERT: P 140 THR cc_start: 0.7988 (p) cc_final: 0.7481 (p) REVERT: P 142 ARG cc_start: 0.7204 (ttt180) cc_final: 0.6664 (mtp180) REVERT: Q 25 LEU cc_start: 0.8384 (mt) cc_final: 0.8013 (mt) REVERT: Q 41 GLN cc_start: 0.8283 (mp10) cc_final: 0.7774 (mp10) REVERT: Q 70 MET cc_start: 0.8670 (OUTLIER) cc_final: 0.8359 (tmm) REVERT: Q 72 LYS cc_start: 0.7942 (mmtt) cc_final: 0.7391 (mmtt) REVERT: Q 78 THR cc_start: 0.8538 (OUTLIER) cc_final: 0.8326 (t) REVERT: Q 82 ASP cc_start: 0.8063 (p0) cc_final: 0.7510 (p0) REVERT: Q 89 MET cc_start: 0.8453 (mtm) cc_final: 0.8129 (mtp) REVERT: Q 93 MET cc_start: 0.8300 (OUTLIER) cc_final: 0.7765 (tpp) REVERT: Q 127 LYS cc_start: 0.8438 (ttmm) cc_final: 0.8100 (ttmm) REVERT: R 32 ILE cc_start: 0.8639 (mm) cc_final: 0.8231 (tp) REVERT: R 45 ARG cc_start: 0.7844 (mmm-85) cc_final: 0.7585 (mtp85) REVERT: R 71 ARG cc_start: 0.7244 (ptt-90) cc_final: 0.6945 (ptt-90) REVERT: R 131 LYS cc_start: 0.8486 (mppt) cc_final: 0.8196 (mmtm) REVERT: S 7 LYS cc_start: 0.8294 (ptpt) cc_final: 0.8080 (ptpt) REVERT: S 11 LYS cc_start: 0.8217 (tppt) cc_final: 0.7782 (tppt) REVERT: S 26 ASN cc_start: 0.7890 (m110) cc_final: 0.7619 (m-40) REVERT: S 47 ARG cc_start: 0.8290 (tmm160) cc_final: 0.7853 (ttp-170) REVERT: S 60 ARG cc_start: 0.8150 (ptm160) cc_final: 0.7684 (ptm160) REVERT: S 67 ARG cc_start: 0.8002 (ttp-170) cc_final: 0.7565 (ttp-170) REVERT: T 8 LYS cc_start: 0.8652 (tptm) cc_final: 0.7934 (tptm) REVERT: T 25 LYS cc_start: 0.7722 (ttmm) cc_final: 0.7455 (ttmm) REVERT: T 38 ARG cc_start: 0.7860 (mtm110) cc_final: 0.7475 (mtm110) REVERT: T 58 GLU cc_start: 0.8355 (pt0) cc_final: 0.8132 (pt0) REVERT: T 94 LYS cc_start: 0.8693 (ptpp) cc_final: 0.8365 (ptpp) REVERT: T 101 ASN cc_start: 0.8205 (t0) cc_final: 0.7683 (t0) REVERT: T 108 ARG cc_start: 0.7673 (tmm160) cc_final: 0.7290 (ttp80) REVERT: T 112 GLU cc_start: 0.7666 (tp30) cc_final: 0.7078 (tp30) REVERT: T 116 LYS cc_start: 0.8527 (tppp) cc_final: 0.8082 (tppp) REVERT: T 134 GLN cc_start: 0.8112 (mp10) cc_final: 0.7721 (mp10) REVERT: U 41 LYS cc_start: 0.8383 (ttpt) cc_final: 0.8036 (ttpt) REVERT: U 53 PHE cc_start: 0.8597 (t80) cc_final: 0.8231 (t80) REVERT: U 64 LEU cc_start: 0.8559 (mp) cc_final: 0.8315 (mt) REVERT: U 65 TYR cc_start: 0.9029 (t80) cc_final: 0.8806 (t80) REVERT: U 129 ARG cc_start: 0.8022 (ttm-80) cc_final: 0.7210 (ttm-80) REVERT: U 133 ARG cc_start: 0.8269 (tpp80) cc_final: 0.7953 (tpp80) REVERT: V 28 ASN cc_start: 0.7823 (t0) cc_final: 0.7249 (t0) REVERT: V 46 LYS cc_start: 0.8400 (mtpt) cc_final: 0.8099 (mppt) REVERT: V 67 LYS cc_start: 0.7735 (mmtp) cc_final: 0.7448 (mttp) REVERT: V 111 GLU cc_start: 0.7054 (tp30) cc_final: 0.6445 (tp30) REVERT: V 112 VAL cc_start: 0.7765 (OUTLIER) cc_final: 0.7178 (m) REVERT: W 20 ARG cc_start: 0.8162 (tpt90) cc_final: 0.7186 (tpt90) REVERT: W 28 ARG cc_start: 0.8361 (ptm-80) cc_final: 0.8026 (ptm-80) REVERT: W 41 MET cc_start: 0.8142 (mtp) cc_final: 0.7821 (ttp) REVERT: W 88 LYS cc_start: 0.7556 (ttpp) cc_final: 0.6917 (ttpp) REVERT: W 92 ASN cc_start: 0.8188 (t0) cc_final: 0.7976 (t0) REVERT: W 111 MET cc_start: 0.7922 (OUTLIER) cc_final: 0.7634 (ptm) REVERT: W 118 ARG cc_start: 0.8011 (ttm110) cc_final: 0.7690 (ttm110) REVERT: W 126 LEU cc_start: 0.8546 (mt) cc_final: 0.8126 (mm) REVERT: X 5 ARG cc_start: 0.7658 (mtt180) cc_final: 0.7316 (mtt180) REVERT: X 12 LYS cc_start: 0.7947 (tptm) cc_final: 0.7599 (tptm) REVERT: X 14 ARG cc_start: 0.7422 (ttp80) cc_final: 0.6880 (ttp80) REVERT: X 15 SER cc_start: 0.7718 (m) cc_final: 0.7422 (p) REVERT: X 17 ARG cc_start: 0.8196 (tpp-160) cc_final: 0.7504 (tpm170) REVERT: X 20 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7539 (mp10) REVERT: X 22 TRP cc_start: 0.8390 (m100) cc_final: 0.7508 (m100) REVERT: X 24 ASP cc_start: 0.7354 (t0) cc_final: 0.6360 (t0) REVERT: X 26 GLN cc_start: 0.7010 (mp10) cc_final: 0.5724 (mp10) REVERT: X 28 LYS cc_start: 0.7786 (tttp) cc_final: 0.7435 (tttm) REVERT: X 36 LEU cc_start: 0.7404 (OUTLIER) cc_final: 0.7085 (tt) REVERT: X 50 ILE cc_start: 0.8198 (mm) cc_final: 0.7927 (mm) REVERT: X 58 GLU cc_start: 0.7629 (mp0) cc_final: 0.7214 (mp0) REVERT: X 66 ILE cc_start: 0.8383 (mm) cc_final: 0.8080 (mm) REVERT: X 77 ASN cc_start: 0.8218 (p0) cc_final: 0.7989 (p0) REVERT: X 82 THR cc_start: 0.8595 (OUTLIER) cc_final: 0.8351 (p) REVERT: X 97 ASN cc_start: 0.8558 (t0) cc_final: 0.7564 (t0) REVERT: X 100 VAL cc_start: 0.8166 (OUTLIER) cc_final: 0.7837 (m) REVERT: X 107 ARG cc_start: 0.8111 (mtp180) cc_final: 0.7519 (ttt90) REVERT: X 127 ASN cc_start: 0.8621 (t0) cc_final: 0.8352 (t0) REVERT: Y 20 ARG cc_start: 0.7832 (mtm-85) cc_final: 0.7514 (mtm180) REVERT: Y 23 MET cc_start: 0.7288 (pmm) cc_final: 0.6682 (pmm) REVERT: Y 47 MET cc_start: 0.8127 (ttt) cc_final: 0.7783 (ttt) REVERT: Y 51 THR cc_start: 0.7574 (m) cc_final: 0.7234 (t) REVERT: Y 53 ASP cc_start: 0.7904 (t0) cc_final: 0.7662 (t0) REVERT: Y 60 PHE cc_start: 0.7905 (m-80) cc_final: 0.7681 (m-80) REVERT: Y 68 LYS cc_start: 0.8053 (mtpt) cc_final: 0.7635 (mtpt) REVERT: Y 69 THR cc_start: 0.7791 (m) cc_final: 0.7463 (p) REVERT: Y 84 LYS cc_start: 0.8160 (ttmt) cc_final: 0.7934 (ttmt) REVERT: Y 85 ASN cc_start: 0.7834 (m-40) cc_final: 0.7226 (m-40) REVERT: Y 88 LYS cc_start: 0.7882 (mmtm) cc_final: 0.7654 (mmtm) REVERT: Y 94 HIS cc_start: 0.8632 (m-70) cc_final: 0.8342 (m-70) REVERT: Y 97 TYR cc_start: 0.8200 (t80) cc_final: 0.7989 (t80) REVERT: Y 113 ARG cc_start: 0.7718 (mpp80) cc_final: 0.6699 (mpp80) REVERT: Y 118 ARG cc_start: 0.7498 (ttt90) cc_final: 0.7236 (ttt180) REVERT: Z 7 GLU cc_start: 0.7469 (pm20) cc_final: 0.7014 (pm20) REVERT: Z 15 ARG cc_start: 0.8581 (mtm180) cc_final: 0.8112 (mtm180) REVERT: Z 41 LYS cc_start: 0.7838 (ttpt) cc_final: 0.7613 (ttpt) REVERT: Z 55 ILE cc_start: 0.8497 (mp) cc_final: 0.8233 (mp) REVERT: Z 71 ARG cc_start: 0.7852 (ptm-80) cc_final: 0.7402 (ptm-80) REVERT: b 18 LYS cc_start: 0.8229 (ttpp) cc_final: 0.7767 (ttpp) REVERT: b 33 MET cc_start: 0.7453 (ptt) cc_final: 0.7214 (ptt) REVERT: c 12 LYS cc_start: 0.8140 (ptmm) cc_final: 0.7871 (ptmt) REVERT: c 26 CYS cc_start: 0.7714 (m) cc_final: 0.7320 (m) REVERT: c 37 LYS cc_start: 0.8183 (mtmt) cc_final: 0.7580 (mtmt) REVERT: c 89 ARG cc_start: 0.7828 (ttp80) cc_final: 0.7242 (ttp80) REVERT: c 96 THR cc_start: 0.8535 (m) cc_final: 0.8251 (t) REVERT: d 16 LYS cc_start: 0.8353 (ttpt) cc_final: 0.8037 (ttpt) REVERT: d 20 ARG cc_start: 0.8142 (mtt-85) cc_final: 0.7364 (mtp-110) REVERT: d 27 CYS cc_start: 0.8093 (t) cc_final: 0.7452 (t) REVERT: d 31 ARG cc_start: 0.8192 (ptm160) cc_final: 0.7938 (ptm160) REVERT: d 37 ASP cc_start: 0.7840 (t70) cc_final: 0.7577 (t70) REVERT: e 8 ARG cc_start: 0.8315 (OUTLIER) cc_final: 0.7813 (ttm110) REVERT: e 24 LYS cc_start: 0.8090 (ptpt) cc_final: 0.7794 (ptpt) REVERT: e 31 ARG cc_start: 0.8560 (ttp80) cc_final: 0.8145 (ttp80) REVERT: e 35 ARG cc_start: 0.7954 (ttt-90) cc_final: 0.7631 (tpp80) REVERT: f 48 LYS cc_start: 0.8266 (tptp) cc_final: 0.8060 (tptp) REVERT: g 132 MET cc_start: 0.5838 (ttp) cc_final: 0.4809 (ttp) REVERT: j 29 ASP cc_start: 0.7645 (m-30) cc_final: 0.7207 (t0) REVERT: j 43 TRP cc_start: 0.8487 (m100) cc_final: 0.7855 (m100) REVERT: j 54 ILE cc_start: 0.8160 (tt) cc_final: 0.7950 (tp) REVERT: j 56 GLN cc_start: 0.8118 (tm-30) cc_final: 0.7871 (tm-30) REVERT: j 62 HIS cc_start: 0.6709 (OUTLIER) cc_final: 0.6101 (t-90) REVERT: j 90 TRP cc_start: 0.7292 (m100) cc_final: 0.6652 (m100) REVERT: j 91 ASP cc_start: 0.7521 (t0) cc_final: 0.7249 (t70) REVERT: j 100 ARG cc_start: 0.7991 (ttm110) cc_final: 0.7604 (ptp-110) REVERT: j 106 LYS cc_start: 0.7457 (mttt) cc_final: 0.6830 (mttt) REVERT: j 113 PHE cc_start: 0.8396 (OUTLIER) cc_final: 0.6889 (t80) REVERT: j 125 ARG cc_start: 0.7844 (mtt-85) cc_final: 0.6848 (mtt-85) REVERT: j 127 LYS cc_start: 0.7650 (mmtp) cc_final: 0.7034 (mttp) REVERT: j 166 VAL cc_start: 0.7358 (m) cc_final: 0.7132 (p) REVERT: j 172 LYS cc_start: 0.8336 (mmtp) cc_final: 0.7640 (mmtp) REVERT: j 181 ASN cc_start: 0.7919 (t0) cc_final: 0.7538 (t0) REVERT: j 234 ASP cc_start: 0.7281 (t70) cc_final: 0.6807 (t0) REVERT: j 235 ILE cc_start: 0.7645 (mm) cc_final: 0.7202 (tp) REVERT: j 246 TYR cc_start: 0.7614 (t80) cc_final: 0.7301 (t80) REVERT: j 268 ASP cc_start: 0.7430 (OUTLIER) cc_final: 0.6966 (m-30) REVERT: j 269 GLU cc_start: 0.7849 (tp30) cc_final: 0.7338 (tp30) REVERT: j 299 PHE cc_start: 0.8254 (m-80) cc_final: 0.7685 (m-80) REVERT: j 304 ASP cc_start: 0.7588 (p0) cc_final: 0.7280 (p0) outliers start: 213 outliers final: 157 residues processed: 1926 average time/residue: 0.9417 time to fit residues: 2860.4816 Evaluate side-chains 2032 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1841 time to evaluate : 4.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 624 THR Chi-restraints excluded: chain 1 residue 627 ASP Chi-restraints excluded: chain 1 residue 654 THR Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 726 VAL Chi-restraints excluded: chain 1 residue 729 ILE Chi-restraints excluded: chain 1 residue 739 GLU Chi-restraints excluded: chain 1 residue 772 VAL Chi-restraints excluded: chain 1 residue 821 VAL Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 877 LEU Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 945 LEU Chi-restraints excluded: chain 1 residue 954 ASP Chi-restraints excluded: chain 1 residue 961 ASP Chi-restraints excluded: chain 1 residue 967 LEU Chi-restraints excluded: chain 1 residue 974 ILE Chi-restraints excluded: chain 1 residue 992 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1033 VAL Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1078 LYS Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1119 VAL Chi-restraints excluded: chain 1 residue 1198 PHE Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 31 ASP Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 25 LEU Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 178 LEU Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 76 ASN Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 181 LEU Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain D residue 107 LEU Chi-restraints excluded: chain D residue 108 LYS Chi-restraints excluded: chain D residue 117 ARG Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 212 LYS Chi-restraints excluded: chain D residue 227 ARG Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 59 ASP Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 156 VAL Chi-restraints excluded: chain E residue 188 ASN Chi-restraints excluded: chain E residue 236 ILE Chi-restraints excluded: chain E residue 250 GLU Chi-restraints excluded: chain F residue 69 LEU Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 79 PHE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 123 LEU Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 20 ASP Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 93 LYS Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 181 THR Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 215 LYS Chi-restraints excluded: chain H residue 23 ILE Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 78 ARG Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 157 LYS Chi-restraints excluded: chain J residue 28 GLU Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 24 SER Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 83 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 171 GLU Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 25 LEU Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 60 CYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain N residue 4 MET Chi-restraints excluded: chain N residue 34 LYS Chi-restraints excluded: chain N residue 62 GLN Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 94 LYS Chi-restraints excluded: chain O residue 22 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 62 VAL Chi-restraints excluded: chain O residue 75 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 70 MET Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 93 MET Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 25 CYS Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 70 VAL Chi-restraints excluded: chain S residue 41 ILE Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain T residue 12 ILE Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain U residue 4 VAL Chi-restraints excluded: chain U residue 5 THR Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 VAL Chi-restraints excluded: chain U residue 59 SER Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 22 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain W residue 13 SER Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 94 LEU Chi-restraints excluded: chain W residue 111 MET Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 36 LEU Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 54 VAL Chi-restraints excluded: chain Y residue 74 MET Chi-restraints excluded: chain Y residue 117 VAL Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain c residue 40 VAL Chi-restraints excluded: chain d residue 28 THR Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 15 GLN Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 113 PHE Chi-restraints excluded: chain j residue 165 ILE Chi-restraints excluded: chain j residue 186 THR Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 198 VAL Chi-restraints excluded: chain j residue 219 TRP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain j residue 268 ASP Chi-restraints excluded: chain j residue 305 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 618 optimal weight: 0.9990 chunk 651 optimal weight: 1.9990 chunk 594 optimal weight: 0.9990 chunk 634 optimal weight: 1.9990 chunk 381 optimal weight: 7.9990 chunk 276 optimal weight: 0.8980 chunk 497 optimal weight: 1.9990 chunk 194 optimal weight: 1.9990 chunk 573 optimal weight: 5.9990 chunk 599 optimal weight: 4.9990 chunk 631 optimal weight: 0.0370 overall best weight: 0.9864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 653 HIS ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 731 HIS ** H 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 83 ASN K 148 ASN ** M 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 62 GLN ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 15 ASN ** Z 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 49 HIS e 22 GLN j 237 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7498 moved from start: 0.3018 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 86093 Z= 0.261 Angle : 0.606 12.796 124517 Z= 0.307 Chirality : 0.040 0.326 15341 Planarity : 0.004 0.071 9366 Dihedral : 22.665 179.328 33176 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 10.35 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.97 % Favored : 94.96 % Rotamer: Outliers : 4.46 % Allowed : 22.79 % Favored : 72.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: -0.42 (0.11), residues: 5434 helix: 0.90 (0.13), residues: 1690 sheet: 0.05 (0.16), residues: 1001 loop : -1.16 (0.12), residues: 2743 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP j 132 HIS 0.010 0.001 HIS j 191 PHE 0.031 0.002 PHE 1 997 TYR 0.022 0.001 TYR N 89 ARG 0.014 0.001 ARG T 86 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2058 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1846 time to evaluate : 4.735 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: 1 613 GLU cc_start: 0.8178 (mp0) cc_final: 0.7508 (pm20) REVERT: 1 642 THR cc_start: 0.7616 (p) cc_final: 0.7362 (p) REVERT: 1 698 MET cc_start: 0.6952 (ttm) cc_final: 0.6250 (ttm) REVERT: 1 739 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7346 (pp20) REVERT: 1 742 ASN cc_start: 0.8096 (m-40) cc_final: 0.7684 (m-40) REVERT: 1 789 GLU cc_start: 0.8138 (tm-30) cc_final: 0.7711 (pp20) REVERT: 1 804 ASN cc_start: 0.6539 (m110) cc_final: 0.6338 (t0) REVERT: 1 808 PHE cc_start: 0.6288 (p90) cc_final: 0.5610 (p90) REVERT: 1 815 ARG cc_start: 0.8094 (mmp80) cc_final: 0.7417 (mmp80) REVERT: 1 831 MET cc_start: 0.7802 (tpp) cc_final: 0.7360 (tpp) REVERT: 1 834 LEU cc_start: 0.8172 (mt) cc_final: 0.7910 (mt) REVERT: 1 845 MET cc_start: 0.8330 (mmt) cc_final: 0.7796 (mmt) REVERT: 1 862 GLU cc_start: 0.7130 (tp30) cc_final: 0.6589 (tm-30) REVERT: 1 864 LYS cc_start: 0.6266 (tptt) cc_final: 0.5414 (tptt) REVERT: 1 877 LEU cc_start: 0.6897 (OUTLIER) cc_final: 0.6593 (tt) REVERT: 1 884 GLU cc_start: 0.6817 (pt0) cc_final: 0.6331 (pm20) REVERT: 1 886 ASP cc_start: 0.7873 (t0) cc_final: 0.7420 (p0) REVERT: 1 889 ILE cc_start: 0.7520 (mp) cc_final: 0.7149 (tp) REVERT: 1 894 GLU cc_start: 0.8079 (tt0) cc_final: 0.7594 (tp30) REVERT: 1 910 MET cc_start: 0.7162 (OUTLIER) cc_final: 0.6908 (mmp) REVERT: 1 916 LYS cc_start: 0.7318 (ptmt) cc_final: 0.6938 (pttp) REVERT: 1 921 LYS cc_start: 0.7447 (ttmt) cc_final: 0.7223 (tppt) REVERT: 1 923 LYS cc_start: 0.7526 (mmtt) cc_final: 0.6780 (ttmm) REVERT: 1 939 GLU cc_start: 0.7702 (mt-10) cc_final: 0.7217 (mp0) REVERT: 1 959 LEU cc_start: 0.6926 (mp) cc_final: 0.6569 (mp) REVERT: 1 972 ASN cc_start: 0.7465 (p0) cc_final: 0.7247 (p0) REVERT: 1 975 LYS cc_start: 0.7576 (ptpp) cc_final: 0.7271 (ptpp) REVERT: 1 979 LYS cc_start: 0.7715 (mptt) cc_final: 0.6868 (mttt) REVERT: 1 992 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7410 (mt-10) REVERT: 1 1016 LYS cc_start: 0.8090 (pttp) cc_final: 0.7765 (ttpp) REVERT: 1 1030 GLN cc_start: 0.8419 (tm-30) cc_final: 0.7939 (tm-30) REVERT: 1 1040 ARG cc_start: 0.7629 (OUTLIER) cc_final: 0.7251 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7254 (m-30) cc_final: 0.6948 (m-30) REVERT: 1 1047 GLU cc_start: 0.7606 (pp20) cc_final: 0.7268 (pp20) REVERT: 1 1055 ARG cc_start: 0.8247 (mtp-110) cc_final: 0.7078 (mtp-110) REVERT: 1 1067 ASP cc_start: 0.8003 (m-30) cc_final: 0.7664 (m-30) REVERT: 1 1078 LYS cc_start: 0.8173 (OUTLIER) cc_final: 0.7961 (mmmm) REVERT: 1 1079 GLN cc_start: 0.7954 (tp-100) cc_final: 0.7544 (tp40) REVERT: 1 1080 LYS cc_start: 0.7596 (tmtt) cc_final: 0.7149 (ttmm) REVERT: 1 1085 LYS cc_start: 0.8507 (ttmm) cc_final: 0.8157 (tppt) REVERT: 1 1100 TYR cc_start: 0.7669 (t80) cc_final: 0.7212 (t80) REVERT: 1 1121 GLN cc_start: 0.7171 (mp10) cc_final: 0.6665 (mp10) REVERT: 1 1125 MET cc_start: 0.7057 (mmm) cc_final: 0.6670 (mmm) REVERT: 1 1164 ILE cc_start: 0.7899 (pt) cc_final: 0.7274 (mm) REVERT: 1 1171 MET cc_start: 0.7804 (tpp) cc_final: 0.7509 (tpt) REVERT: 1 1188 ARG cc_start: 0.8102 (tpm170) cc_final: 0.7499 (tpp-160) REVERT: 1 1192 ASP cc_start: 0.7554 (m-30) cc_final: 0.6425 (m-30) REVERT: 1 1198 PHE cc_start: 0.7765 (OUTLIER) cc_final: 0.7417 (t80) REVERT: 1 1201 GLU cc_start: 0.7812 (tt0) cc_final: 0.7530 (tt0) REVERT: 1 1206 ASP cc_start: 0.7962 (t0) cc_final: 0.7136 (t0) REVERT: 1 1215 LYS cc_start: 0.8764 (pptt) cc_final: 0.8346 (pttp) REVERT: 4 50 MET cc_start: 0.6653 (tpp) cc_final: 0.6442 (tpt) REVERT: B 8 LEU cc_start: 0.7927 (mt) cc_final: 0.7685 (mm) REVERT: B 25 LEU cc_start: 0.7183 (OUTLIER) cc_final: 0.6895 (mt) REVERT: B 29 ASN cc_start: 0.7925 (m110) cc_final: 0.7500 (m110) REVERT: B 33 GLN cc_start: 0.7143 (mt0) cc_final: 0.6715 (mp10) REVERT: B 69 GLU cc_start: 0.7548 (mp0) cc_final: 0.7209 (mp0) REVERT: B 74 VAL cc_start: 0.7667 (t) cc_final: 0.7274 (p) REVERT: B 85 ARG cc_start: 0.8053 (ttt-90) cc_final: 0.7572 (ttt-90) REVERT: B 110 ASN cc_start: 0.8156 (t0) cc_final: 0.7894 (t0) REVERT: B 144 THR cc_start: 0.7704 (p) cc_final: 0.7279 (p) REVERT: B 149 ASN cc_start: 0.8336 (t0) cc_final: 0.7769 (t0) REVERT: B 177 MET cc_start: 0.8064 (tpp) cc_final: 0.7651 (tpp) REVERT: B 185 MET cc_start: 0.7974 (mmt) cc_final: 0.7747 (mmt) REVERT: B 198 MET cc_start: 0.7697 (ptm) cc_final: 0.7387 (ptm) REVERT: B 200 ASP cc_start: 0.7389 (m-30) cc_final: 0.7084 (m-30) REVERT: C 83 LYS cc_start: 0.7642 (mtpt) cc_final: 0.7409 (mtpt) REVERT: C 85 LYS cc_start: 0.7237 (mtmt) cc_final: 0.6982 (mtmt) REVERT: C 94 LYS cc_start: 0.7819 (tttm) cc_final: 0.7487 (tppt) REVERT: C 113 MET cc_start: 0.8108 (mtp) cc_final: 0.7855 (mtp) REVERT: C 150 ILE cc_start: 0.8130 (mp) cc_final: 0.7877 (mp) REVERT: C 166 LYS cc_start: 0.7640 (ttpt) cc_final: 0.7275 (ttmm) REVERT: C 167 LYS cc_start: 0.7620 (tptp) cc_final: 0.7349 (tppt) REVERT: C 174 ARG cc_start: 0.8415 (tmm-80) cc_final: 0.7769 (tmm-80) REVERT: C 182 LYS cc_start: 0.7648 (tptt) cc_final: 0.6823 (tppt) REVERT: C 186 ASN cc_start: 0.8328 (m110) cc_final: 0.7561 (m-40) REVERT: C 187 LYS cc_start: 0.8166 (tttt) cc_final: 0.7867 (ttmt) REVERT: C 191 ASP cc_start: 0.8066 (t70) cc_final: 0.7351 (t0) REVERT: C 195 LYS cc_start: 0.7801 (ttmt) cc_final: 0.7586 (mttp) REVERT: C 214 LYS cc_start: 0.8251 (mmmm) cc_final: 0.7671 (tptp) REVERT: C 218 LEU cc_start: 0.8203 (mt) cc_final: 0.7718 (mt) REVERT: C 219 LYS cc_start: 0.7889 (mttm) cc_final: 0.7338 (mmmm) REVERT: C 227 LYS cc_start: 0.8220 (ptmt) cc_final: 0.7701 (pttp) REVERT: C 229 MET cc_start: 0.8034 (tpp) cc_final: 0.7668 (tpp) REVERT: D 65 LYS cc_start: 0.8054 (mmtt) cc_final: 0.7704 (mmtt) REVERT: D 68 ARG cc_start: 0.8165 (mtt90) cc_final: 0.7892 (mtm110) REVERT: D 73 MET cc_start: 0.8428 (mtt) cc_final: 0.8196 (mtt) REVERT: D 75 ILE cc_start: 0.8714 (mt) cc_final: 0.8464 (mm) REVERT: D 92 GLU cc_start: 0.7486 (mp0) cc_final: 0.6891 (mp0) REVERT: D 98 LEU cc_start: 0.7696 (mp) cc_final: 0.6954 (tp) REVERT: D 121 ARG cc_start: 0.7288 (ttm-80) cc_final: 0.6806 (ttm-80) REVERT: D 125 LYS cc_start: 0.8082 (OUTLIER) cc_final: 0.7284 (mmmm) REVERT: D 167 ARG cc_start: 0.7978 (mtt180) cc_final: 0.7574 (mpt-90) REVERT: D 213 LEU cc_start: 0.8623 (mt) cc_final: 0.8317 (mt) REVERT: D 215 MET cc_start: 0.8346 (mtt) cc_final: 0.8037 (mtm) REVERT: D 250 TYR cc_start: 0.7854 (t80) cc_final: 0.7459 (t80) REVERT: D 272 HIS cc_start: 0.8269 (t70) cc_final: 0.7648 (t70) REVERT: E 20 LEU cc_start: 0.8388 (mp) cc_final: 0.8084 (tp) REVERT: E 37 LYS cc_start: 0.7504 (mtpp) cc_final: 0.6471 (ttmm) REVERT: E 47 PHE cc_start: 0.8155 (t80) cc_final: 0.7778 (t80) REVERT: E 64 ILE cc_start: 0.8148 (mt) cc_final: 0.7805 (mp) REVERT: E 66 MET cc_start: 0.7781 (mmm) cc_final: 0.7377 (mmm) REVERT: E 79 ASP cc_start: 0.7485 (t0) cc_final: 0.6927 (t0) REVERT: E 129 ILE cc_start: 0.8476 (OUTLIER) cc_final: 0.8207 (mp) REVERT: E 168 LYS cc_start: 0.7723 (mmtt) cc_final: 0.7323 (mmtt) REVERT: E 174 LYS cc_start: 0.8212 (mmmm) cc_final: 0.7770 (mmmm) REVERT: E 180 LEU cc_start: 0.7289 (tp) cc_final: 0.6835 (tp) REVERT: E 195 ILE cc_start: 0.8281 (mm) cc_final: 0.7978 (mt) REVERT: E 198 ARG cc_start: 0.7596 (ptm160) cc_final: 0.7311 (ptm160) REVERT: E 212 ASP cc_start: 0.7461 (t0) cc_final: 0.7062 (t0) REVERT: E 218 PHE cc_start: 0.7799 (p90) cc_final: 0.7291 (p90) REVERT: E 226 PHE cc_start: 0.7874 (t80) cc_final: 0.7238 (t80) REVERT: E 227 VAL cc_start: 0.7821 (t) cc_final: 0.7540 (t) REVERT: E 233 LYS cc_start: 0.8146 (tppp) cc_final: 0.7657 (tppp) REVERT: E 236 ILE cc_start: 0.8613 (OUTLIER) cc_final: 0.8096 (mm) REVERT: E 238 LEU cc_start: 0.8200 (mp) cc_final: 0.7978 (mp) REVERT: E 242 LYS cc_start: 0.8434 (mmpt) cc_final: 0.8110 (mmpt) REVERT: E 248 ILE cc_start: 0.8251 (tp) cc_final: 0.8035 (mm) REVERT: E 250 GLU cc_start: 0.7076 (OUTLIER) cc_final: 0.6701 (pm20) REVERT: E 252 ARG cc_start: 0.8120 (ttp-170) cc_final: 0.7694 (ttp-170) REVERT: E 254 LYS cc_start: 0.8262 (tttm) cc_final: 0.7905 (tttm) REVERT: F 32 ASP cc_start: 0.7747 (m-30) cc_final: 0.7323 (m-30) REVERT: F 48 ILE cc_start: 0.7737 (mt) cc_final: 0.7472 (mp) REVERT: F 70 THR cc_start: 0.8304 (m) cc_final: 0.8028 (p) REVERT: F 89 GLU cc_start: 0.7058 (mp0) cc_final: 0.6486 (mp0) REVERT: F 94 ARG cc_start: 0.7468 (ptt180) cc_final: 0.7156 (ptt180) REVERT: F 124 ARG cc_start: 0.7979 (mtp85) cc_final: 0.7328 (mpp80) REVERT: F 143 ARG cc_start: 0.7678 (tpt-90) cc_final: 0.7285 (tpt-90) REVERT: F 157 MET cc_start: 0.8038 (mmm) cc_final: 0.7490 (tpp) REVERT: F 177 LEU cc_start: 0.8114 (mt) cc_final: 0.7899 (mm) REVERT: F 212 GLU cc_start: 0.8331 (tp30) cc_final: 0.7800 (tp30) REVERT: G 1 MET cc_start: 0.7598 (tpp) cc_final: 0.6957 (tpp) REVERT: G 7 PHE cc_start: 0.7197 (t80) cc_final: 0.6700 (t80) REVERT: G 14 LYS cc_start: 0.7713 (ttmt) cc_final: 0.7356 (tttt) REVERT: G 25 ARG cc_start: 0.8186 (mmm-85) cc_final: 0.7601 (mmm-85) REVERT: G 31 ARG cc_start: 0.7505 (mtm110) cc_final: 0.6820 (mtm110) REVERT: G 32 MET cc_start: 0.7750 (mmm) cc_final: 0.7116 (mmm) REVERT: G 58 LYS cc_start: 0.8322 (mtmt) cc_final: 0.7620 (pptt) REVERT: G 70 HIS cc_start: 0.6470 (m-70) cc_final: 0.5761 (t-90) REVERT: G 85 ARG cc_start: 0.8193 (ptt90) cc_final: 0.7769 (ptt-90) REVERT: G 95 LYS cc_start: 0.7723 (mttt) cc_final: 0.7392 (mtmt) REVERT: G 109 LEU cc_start: 0.7829 (tp) cc_final: 0.7395 (tp) REVERT: G 133 LEU cc_start: 0.7800 (mm) cc_final: 0.7368 (mm) REVERT: G 147 LEU cc_start: 0.7995 (mt) cc_final: 0.7760 (mt) REVERT: G 150 GLU cc_start: 0.7835 (tm-30) cc_final: 0.7094 (tm-30) REVERT: G 156 TYR cc_start: 0.7762 (m-80) cc_final: 0.7146 (m-80) REVERT: G 160 LYS cc_start: 0.8025 (tttt) cc_final: 0.7743 (tttt) REVERT: G 179 LEU cc_start: 0.7856 (tt) cc_final: 0.7620 (tt) REVERT: G 185 LEU cc_start: 0.7787 (mm) cc_final: 0.7449 (mm) REVERT: G 188 LYS cc_start: 0.8013 (tttm) cc_final: 0.7554 (mtpp) REVERT: G 192 ILE cc_start: 0.8215 (tp) cc_final: 0.7857 (tp) REVERT: G 200 LYS cc_start: 0.7378 (pttm) cc_final: 0.6872 (pttm) REVERT: H 49 LYS cc_start: 0.6880 (mmmt) cc_final: 0.6461 (mmtt) REVERT: H 50 GLU cc_start: 0.6969 (pp20) cc_final: 0.6298 (pp20) REVERT: H 58 LYS cc_start: 0.7539 (mmtp) cc_final: 0.7211 (mmtm) REVERT: H 74 LYS cc_start: 0.8405 (tmtt) cc_final: 0.7750 (tmtt) REVERT: H 78 ARG cc_start: 0.6912 (OUTLIER) cc_final: 0.6579 (mtm180) REVERT: H 103 LYS cc_start: 0.7084 (tmmt) cc_final: 0.6783 (tmmt) REVERT: H 147 LYS cc_start: 0.7615 (mttm) cc_final: 0.7341 (mttm) REVERT: H 167 GLU cc_start: 0.7609 (tm-30) cc_final: 0.7175 (tm-30) REVERT: H 171 GLU cc_start: 0.8251 (tp30) cc_final: 0.7739 (tp30) REVERT: H 188 GLU cc_start: 0.6455 (mp0) cc_final: 0.5622 (mp0) REVERT: I 6 ASP cc_start: 0.7964 (p0) cc_final: 0.7627 (p0) REVERT: I 8 TRP cc_start: 0.8364 (p-90) cc_final: 0.7952 (p-90) REVERT: I 17 LYS cc_start: 0.7556 (tppt) cc_final: 0.7000 (tppt) REVERT: I 28 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7592 (mm-30) REVERT: I 53 LYS cc_start: 0.7972 (ptpp) cc_final: 0.7655 (ptpp) REVERT: I 59 ARG cc_start: 0.7575 (mtm-85) cc_final: 0.7127 (mtm110) REVERT: I 75 LYS cc_start: 0.7988 (ttmt) cc_final: 0.7716 (ttmt) REVERT: I 77 ARG cc_start: 0.8140 (ttp80) cc_final: 0.7867 (ttm110) REVERT: I 79 ILE cc_start: 0.8047 (mm) cc_final: 0.7745 (mm) REVERT: I 84 ASN cc_start: 0.7866 (t0) cc_final: 0.7428 (t0) REVERT: I 92 ARG cc_start: 0.8246 (mtp-110) cc_final: 0.7806 (mtm110) REVERT: I 96 LEU cc_start: 0.7952 (mt) cc_final: 0.7701 (mm) REVERT: I 116 HIS cc_start: 0.7460 (t-90) cc_final: 0.7110 (t70) REVERT: I 119 LEU cc_start: 0.7339 (mm) cc_final: 0.7021 (mp) REVERT: I 121 LEU cc_start: 0.6868 (mt) cc_final: 0.6561 (mt) REVERT: I 193 LYS cc_start: 0.7521 (mmtm) cc_final: 0.7175 (mmtm) REVERT: I 199 LEU cc_start: 0.7718 (mt) cc_final: 0.7444 (mt) REVERT: J 18 ARG cc_start: 0.7949 (mtt-85) cc_final: 0.7693 (mtt-85) REVERT: J 35 TYR cc_start: 0.8058 (m-80) cc_final: 0.7792 (m-10) REVERT: J 40 LYS cc_start: 0.8114 (mtpt) cc_final: 0.7741 (mtpp) REVERT: J 42 GLU cc_start: 0.8266 (mt-10) cc_final: 0.7821 (mt-10) REVERT: J 47 LYS cc_start: 0.7907 (mtpp) cc_final: 0.7675 (mtpp) REVERT: J 58 ARG cc_start: 0.7659 (ttm110) cc_final: 0.7111 (ttm110) REVERT: J 67 ASP cc_start: 0.7720 (t0) cc_final: 0.7482 (t0) REVERT: J 71 LEU cc_start: 0.7886 (mm) cc_final: 0.7611 (mt) REVERT: J 84 ILE cc_start: 0.8547 (tp) cc_final: 0.8282 (tp) REVERT: J 96 TYR cc_start: 0.8073 (m-10) cc_final: 0.7789 (m-80) REVERT: J 101 LYS cc_start: 0.7806 (ptmm) cc_final: 0.7139 (ptmm) REVERT: J 102 ILE cc_start: 0.7823 (mm) cc_final: 0.7359 (mm) REVERT: J 105 PHE cc_start: 0.8419 (m-80) cc_final: 0.8126 (m-80) REVERT: J 106 LEU cc_start: 0.8430 (mt) cc_final: 0.8059 (mm) REVERT: J 108 ARG cc_start: 0.8201 (mmm160) cc_final: 0.7832 (mmm160) REVERT: J 129 LEU cc_start: 0.7770 (OUTLIER) cc_final: 0.7333 (mt) REVERT: J 134 HIS cc_start: 0.7704 (m-70) cc_final: 0.7397 (m-70) REVERT: J 144 ILE cc_start: 0.8571 (mm) cc_final: 0.8235 (mm) REVERT: J 150 ARG cc_start: 0.8322 (ttm170) cc_final: 0.7584 (ttm170) REVERT: J 161 LEU cc_start: 0.8110 (OUTLIER) cc_final: 0.7899 (mt) REVERT: K 18 LYS cc_start: 0.7843 (mtpt) cc_final: 0.7599 (mtmt) REVERT: K 23 TRP cc_start: 0.7912 (m100) cc_final: 0.7643 (m100) REVERT: K 32 ASP cc_start: 0.7824 (t0) cc_final: 0.7472 (t0) REVERT: K 35 LEU cc_start: 0.8259 (mp) cc_final: 0.7970 (mp) REVERT: K 36 GLN cc_start: 0.8108 (tm-30) cc_final: 0.7736 (tm-30) REVERT: K 59 LYS cc_start: 0.7922 (ptmm) cc_final: 0.7640 (ptmm) REVERT: K 76 MET cc_start: 0.8287 (tpt) cc_final: 0.7978 (tpt) REVERT: K 77 MET cc_start: 0.8003 (ptt) cc_final: 0.7763 (ptt) REVERT: K 88 MET cc_start: 0.8269 (OUTLIER) cc_final: 0.8002 (ttp) REVERT: K 91 ARG cc_start: 0.8429 (ptt90) cc_final: 0.8039 (ptm-80) REVERT: K 98 GLU cc_start: 0.7877 (tp30) cc_final: 0.7338 (tp30) REVERT: K 149 GLN cc_start: 0.8668 (mt0) cc_final: 0.8392 (mt0) REVERT: K 179 ASN cc_start: 0.7806 (m-40) cc_final: 0.7578 (m-40) REVERT: K 182 LYS cc_start: 0.8421 (pptt) cc_final: 0.8188 (pttp) REVERT: K 184 SER cc_start: 0.8755 (t) cc_final: 0.8232 (t) REVERT: K 186 ASN cc_start: 0.8557 (m-40) cc_final: 0.8237 (m-40) REVERT: K 192 LYS cc_start: 0.8187 (mmtp) cc_final: 0.7944 (mmtp) REVERT: L 4 ILE cc_start: 0.7679 (OUTLIER) cc_final: 0.7407 (mt) REVERT: L 20 LYS cc_start: 0.7944 (mmmm) cc_final: 0.7605 (mmmm) REVERT: L 45 LYS cc_start: 0.7913 (mppt) cc_final: 0.7516 (mppt) REVERT: L 49 GLU cc_start: 0.7760 (pm20) cc_final: 0.7163 (pm20) REVERT: L 54 THR cc_start: 0.7633 (OUTLIER) cc_final: 0.7247 (m) REVERT: L 65 ASN cc_start: 0.7882 (t0) cc_final: 0.7591 (t0) REVERT: L 71 ARG cc_start: 0.7665 (mtt-85) cc_final: 0.7320 (mtt-85) REVERT: L 73 LEU cc_start: 0.7947 (mt) cc_final: 0.7678 (mt) REVERT: L 81 LYS cc_start: 0.8120 (mtpp) cc_final: 0.7463 (mtpp) REVERT: L 104 LYS cc_start: 0.6493 (ptmm) cc_final: 0.6133 (ptmm) REVERT: L 120 VAL cc_start: 0.7682 (OUTLIER) cc_final: 0.7435 (p) REVERT: L 121 GLN cc_start: 0.7726 (mm-40) cc_final: 0.7125 (mm-40) REVERT: L 144 LYS cc_start: 0.7200 (ptmt) cc_final: 0.6944 (ptmt) REVERT: M 15 LEU cc_start: 0.8826 (tp) cc_final: 0.8541 (tp) REVERT: M 21 MET cc_start: 0.8370 (tpp) cc_final: 0.7814 (tpp) REVERT: M 49 MET cc_start: 0.8365 (mmm) cc_final: 0.8019 (mmm) REVERT: M 53 LYS cc_start: 0.8343 (OUTLIER) cc_final: 0.7963 (tttp) REVERT: M 71 LEU cc_start: 0.8591 (tp) cc_final: 0.8374 (tt) REVERT: M 77 GLN cc_start: 0.7694 (tp40) cc_final: 0.7266 (tp40) REVERT: M 80 ARG cc_start: 0.8311 (mtm110) cc_final: 0.7807 (ttm110) REVERT: N 27 LYS cc_start: 0.7645 (mmmt) cc_final: 0.7139 (mmmt) REVERT: N 28 LEU cc_start: 0.8166 (mt) cc_final: 0.7878 (mm) REVERT: N 36 GLN cc_start: 0.8605 (mm-40) cc_final: 0.8114 (mm-40) REVERT: N 39 LYS cc_start: 0.8204 (mtpt) cc_final: 0.7966 (ttmm) REVERT: N 43 LYS cc_start: 0.7849 (mtmt) cc_final: 0.7606 (mtmt) REVERT: N 109 LYS cc_start: 0.7647 (mmtp) cc_final: 0.7377 (mmtp) REVERT: N 122 ILE cc_start: 0.8199 (mt) cc_final: 0.7940 (mt) REVERT: N 129 TYR cc_start: 0.7247 (m-10) cc_final: 0.6991 (m-80) REVERT: N 140 LYS cc_start: 0.7936 (mttm) cc_final: 0.7608 (mttm) REVERT: O 12 MET cc_start: 0.4184 (ppp) cc_final: 0.3648 (ppp) REVERT: P 75 MET cc_start: 0.7858 (tmm) cc_final: 0.7283 (tmm) REVERT: P 87 GLU cc_start: 0.7738 (mt-10) cc_final: 0.7413 (mt-10) REVERT: P 98 ARG cc_start: 0.6966 (tmt170) cc_final: 0.6601 (tmt170) REVERT: P 117 ARG cc_start: 0.7983 (mmm-85) cc_final: 0.7704 (ttm-80) REVERT: P 140 THR cc_start: 0.7958 (p) cc_final: 0.7468 (p) REVERT: P 142 ARG cc_start: 0.7216 (ttt180) cc_final: 0.6659 (mtp180) REVERT: Q 25 LEU cc_start: 0.8395 (mt) cc_final: 0.8018 (mt) REVERT: Q 35 GLN cc_start: 0.8051 (pm20) cc_final: 0.7649 (mp10) REVERT: Q 62 LYS cc_start: 0.8399 (mtpt) cc_final: 0.8131 (ttpp) REVERT: Q 72 LYS cc_start: 0.8005 (mmtt) cc_final: 0.7439 (mmtt) REVERT: Q 82 ASP cc_start: 0.8108 (p0) cc_final: 0.7573 (p0) REVERT: Q 89 MET cc_start: 0.8447 (mtm) cc_final: 0.8175 (mtp) REVERT: Q 93 MET cc_start: 0.8292 (OUTLIER) cc_final: 0.7724 (tpp) REVERT: Q 127 LYS cc_start: 0.8448 (ttmm) cc_final: 0.8111 (ttmm) REVERT: R 45 ARG cc_start: 0.7847 (mmm-85) cc_final: 0.7579 (mtp85) REVERT: R 50 LYS cc_start: 0.8605 (mmtt) cc_final: 0.8298 (mmtp) REVERT: R 71 ARG cc_start: 0.7205 (ptt-90) cc_final: 0.6911 (ptt-90) REVERT: R 131 LYS cc_start: 0.8551 (mppt) cc_final: 0.8213 (mmtm) REVERT: S 7 LYS cc_start: 0.8301 (ptpt) cc_final: 0.8084 (ptpt) REVERT: S 11 LYS cc_start: 0.8291 (tppt) cc_final: 0.7864 (tppt) REVERT: S 26 ASN cc_start: 0.7906 (m110) cc_final: 0.7632 (m-40) REVERT: S 31 ASN cc_start: 0.8283 (m-40) cc_final: 0.8034 (m110) REVERT: S 47 ARG cc_start: 0.8302 (tmm160) cc_final: 0.7854 (ttp-170) REVERT: S 60 ARG cc_start: 0.8136 (ptm160) cc_final: 0.7581 (ptm160) REVERT: S 67 ARG cc_start: 0.7985 (ttp-170) cc_final: 0.7479 (ttp-170) REVERT: T 8 LYS cc_start: 0.8648 (tptm) cc_final: 0.7918 (tptm) REVERT: T 23 ARG cc_start: 0.8487 (mtm180) cc_final: 0.7709 (ttm110) REVERT: T 24 ARG cc_start: 0.7702 (ttm110) cc_final: 0.7330 (ttm110) REVERT: T 25 LYS cc_start: 0.7760 (ttmm) cc_final: 0.7424 (ttmm) REVERT: T 38 ARG cc_start: 0.7865 (mtm110) cc_final: 0.7466 (mtm110) REVERT: T 58 GLU cc_start: 0.8374 (pt0) cc_final: 0.8149 (pt0) REVERT: T 75 ARG cc_start: 0.8628 (mmm-85) cc_final: 0.8137 (mmm-85) REVERT: T 94 LYS cc_start: 0.8678 (ptpp) cc_final: 0.8247 (ptpp) REVERT: T 101 ASN cc_start: 0.8271 (t0) cc_final: 0.7745 (t0) REVERT: T 108 ARG cc_start: 0.7661 (tmm160) cc_final: 0.7252 (ttp80) REVERT: T 112 GLU cc_start: 0.7715 (tp30) cc_final: 0.7096 (tp30) REVERT: T 116 LYS cc_start: 0.8521 (tppp) cc_final: 0.8071 (tppp) REVERT: T 118 ARG cc_start: 0.8510 (mmm-85) cc_final: 0.8235 (mmm-85) REVERT: T 134 GLN cc_start: 0.8084 (mp10) cc_final: 0.7704 (mp10) REVERT: U 38 LYS cc_start: 0.7931 (mtpt) cc_final: 0.7669 (mtmt) REVERT: U 53 PHE cc_start: 0.8690 (t80) cc_final: 0.8427 (t80) REVERT: U 64 LEU cc_start: 0.8578 (mp) cc_final: 0.8253 (mp) REVERT: U 65 TYR cc_start: 0.9026 (t80) cc_final: 0.8795 (t80) REVERT: U 129 ARG cc_start: 0.8010 (ttm-80) cc_final: 0.7194 (ttm-80) REVERT: U 133 ARG cc_start: 0.8287 (tpp80) cc_final: 0.7951 (tpp80) REVERT: V 28 ASN cc_start: 0.7822 (t0) cc_final: 0.7244 (t0) REVERT: V 67 LYS cc_start: 0.7696 (mmtp) cc_final: 0.7464 (mmtp) REVERT: V 111 GLU cc_start: 0.7068 (tp30) cc_final: 0.6467 (tp30) REVERT: V 112 VAL cc_start: 0.7796 (OUTLIER) cc_final: 0.7204 (m) REVERT: W 20 ARG cc_start: 0.8174 (tpt90) cc_final: 0.7212 (tpt90) REVERT: W 28 ARG cc_start: 0.8369 (ptm-80) cc_final: 0.8037 (ptm-80) REVERT: W 41 MET cc_start: 0.8156 (mtp) cc_final: 0.7850 (ttp) REVERT: W 88 LYS cc_start: 0.7555 (ttpp) cc_final: 0.6920 (ttpp) REVERT: W 111 MET cc_start: 0.7940 (OUTLIER) cc_final: 0.7666 (ptm) REVERT: W 118 ARG cc_start: 0.8019 (ttm110) cc_final: 0.7697 (ttm110) REVERT: W 126 LEU cc_start: 0.8552 (mt) cc_final: 0.8116 (mm) REVERT: X 5 ARG cc_start: 0.7676 (mtt180) cc_final: 0.7307 (mtt180) REVERT: X 8 ARG cc_start: 0.7701 (mtp180) cc_final: 0.7354 (mtp85) REVERT: X 12 LYS cc_start: 0.7987 (tptm) cc_final: 0.7624 (tptm) REVERT: X 14 ARG cc_start: 0.7431 (ttp80) cc_final: 0.6896 (ttp80) REVERT: X 15 SER cc_start: 0.7770 (m) cc_final: 0.7493 (p) REVERT: X 17 ARG cc_start: 0.8196 (tpp-160) cc_final: 0.7517 (tpm170) REVERT: X 20 GLN cc_start: 0.8300 (OUTLIER) cc_final: 0.7466 (mp10) REVERT: X 22 TRP cc_start: 0.8381 (m100) cc_final: 0.7502 (m100) REVERT: X 24 ASP cc_start: 0.7353 (t0) cc_final: 0.6368 (t0) REVERT: X 26 GLN cc_start: 0.7009 (mp10) cc_final: 0.5725 (mp10) REVERT: X 28 LYS cc_start: 0.7797 (tttp) cc_final: 0.7444 (tttm) REVERT: X 36 LEU cc_start: 0.7503 (tt) cc_final: 0.7168 (tt) REVERT: X 50 ILE cc_start: 0.8202 (mm) cc_final: 0.7936 (mm) REVERT: X 54 LYS cc_start: 0.8384 (mttp) cc_final: 0.7973 (mmmm) REVERT: X 58 GLU cc_start: 0.7608 (mp0) cc_final: 0.7192 (mp0) REVERT: X 66 ILE cc_start: 0.8384 (mm) cc_final: 0.8058 (mm) REVERT: X 77 ASN cc_start: 0.8225 (p0) cc_final: 0.7975 (p0) REVERT: X 82 THR cc_start: 0.8596 (OUTLIER) cc_final: 0.8362 (p) REVERT: X 97 ASN cc_start: 0.8689 (t0) cc_final: 0.7610 (t0) REVERT: X 100 VAL cc_start: 0.8165 (OUTLIER) cc_final: 0.7829 (m) REVERT: X 107 ARG cc_start: 0.8099 (mtp180) cc_final: 0.7516 (ttt90) REVERT: X 127 ASN cc_start: 0.8627 (t0) cc_final: 0.8368 (t0) REVERT: Y 9 THR cc_start: 0.7841 (p) cc_final: 0.7540 (m) REVERT: Y 20 ARG cc_start: 0.7887 (mtm-85) cc_final: 0.7567 (mtm180) REVERT: Y 23 MET cc_start: 0.7293 (pmm) cc_final: 0.6703 (pmm) REVERT: Y 47 MET cc_start: 0.8127 (ttt) cc_final: 0.7791 (ttt) REVERT: Y 51 THR cc_start: 0.7603 (m) cc_final: 0.7284 (t) REVERT: Y 53 ASP cc_start: 0.7923 (t0) cc_final: 0.7630 (t0) REVERT: Y 60 PHE cc_start: 0.7908 (m-80) cc_final: 0.7689 (m-80) REVERT: Y 68 LYS cc_start: 0.8071 (mtpt) cc_final: 0.7646 (mtpt) REVERT: Y 69 THR cc_start: 0.7770 (m) cc_final: 0.7417 (p) REVERT: Y 84 LYS cc_start: 0.8170 (ttmt) cc_final: 0.7956 (ttmt) REVERT: Y 85 ASN cc_start: 0.7962 (m-40) cc_final: 0.7359 (m-40) REVERT: Y 88 LYS cc_start: 0.7900 (mmtm) cc_final: 0.7671 (mmtm) REVERT: Y 94 HIS cc_start: 0.8549 (m-70) cc_final: 0.8274 (m-70) REVERT: Y 97 TYR cc_start: 0.8211 (t80) cc_final: 0.7999 (t80) REVERT: Y 113 ARG cc_start: 0.7730 (mpp80) cc_final: 0.6712 (mpp80) REVERT: Y 118 ARG cc_start: 0.7520 (ttt90) cc_final: 0.7245 (ttt180) REVERT: Z 7 GLU cc_start: 0.7468 (pm20) cc_final: 0.7008 (pm20) REVERT: Z 15 ARG cc_start: 0.8613 (mtm180) cc_final: 0.8117 (mtm180) REVERT: Z 41 LYS cc_start: 0.7862 (ttpt) cc_final: 0.7640 (ttpt) REVERT: Z 55 ILE cc_start: 0.8510 (mp) cc_final: 0.8248 (mp) REVERT: Z 71 ARG cc_start: 0.7857 (ptm-80) cc_final: 0.7410 (ptm-80) REVERT: b 5 LYS cc_start: 0.6907 (mmmt) cc_final: 0.6337 (mmmt) REVERT: b 18 LYS cc_start: 0.8243 (ttpp) cc_final: 0.7765 (ttpp) REVERT: b 33 MET cc_start: 0.7469 (ptt) cc_final: 0.7247 (ptt) REVERT: c 12 LYS cc_start: 0.8117 (ptmm) cc_final: 0.7819 (ptmt) REVERT: c 19 GLN cc_start: 0.7512 (pm20) cc_final: 0.7154 (pm20) REVERT: c 26 CYS cc_start: 0.7663 (m) cc_final: 0.7249 (m) REVERT: c 37 LYS cc_start: 0.8192 (mtmt) cc_final: 0.7605 (mtmt) REVERT: c 89 ARG cc_start: 0.7835 (ttp80) cc_final: 0.7268 (ttp80) REVERT: c 96 THR cc_start: 0.8529 (m) cc_final: 0.8243 (t) REVERT: d 16 LYS cc_start: 0.8306 (ttpt) cc_final: 0.7993 (ttpt) REVERT: d 20 ARG cc_start: 0.8220 (mtt-85) cc_final: 0.7421 (mtp-110) REVERT: d 27 CYS cc_start: 0.8153 (OUTLIER) cc_final: 0.7497 (t) REVERT: d 31 ARG cc_start: 0.8227 (ptm160) cc_final: 0.7964 (ptm160) REVERT: d 37 ASP cc_start: 0.7881 (t70) cc_final: 0.7615 (t70) REVERT: e 8 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7904 (ttm110) REVERT: e 24 LYS cc_start: 0.8102 (ptpt) cc_final: 0.7818 (ptpt) REVERT: e 31 ARG cc_start: 0.8579 (ttp80) cc_final: 0.8168 (ttp80) REVERT: e 35 ARG cc_start: 0.7944 (ttt-90) cc_final: 0.7622 (tpp80) REVERT: f 48 LYS cc_start: 0.8268 (tptp) cc_final: 0.8066 (tptp) REVERT: g 132 MET cc_start: 0.5860 (ttp) cc_final: 0.4827 (ttp) REVERT: j 29 ASP cc_start: 0.7647 (m-30) cc_final: 0.7191 (t0) REVERT: j 43 TRP cc_start: 0.8512 (m100) cc_final: 0.7880 (m100) REVERT: j 54 ILE cc_start: 0.8167 (OUTLIER) cc_final: 0.7956 (tp) REVERT: j 56 GLN cc_start: 0.8126 (tm-30) cc_final: 0.7887 (tm-30) REVERT: j 62 HIS cc_start: 0.6827 (OUTLIER) cc_final: 0.6271 (t-90) REVERT: j 90 TRP cc_start: 0.7311 (m100) cc_final: 0.6660 (m100) REVERT: j 91 ASP cc_start: 0.7554 (t0) cc_final: 0.7270 (t70) REVERT: j 100 ARG cc_start: 0.7999 (ttm110) cc_final: 0.7602 (ptp-110) REVERT: j 106 LYS cc_start: 0.7453 (mttt) cc_final: 0.6830 (mttt) REVERT: j 113 PHE cc_start: 0.8383 (OUTLIER) cc_final: 0.7032 (t80) REVERT: j 117 ASN cc_start: 0.8173 (m110) cc_final: 0.7575 (m-40) REVERT: j 125 ARG cc_start: 0.7913 (mtt-85) cc_final: 0.6591 (mtt-85) REVERT: j 127 LYS cc_start: 0.7702 (mmtp) cc_final: 0.7087 (mttp) REVERT: j 166 VAL cc_start: 0.7474 (m) cc_final: 0.7251 (p) REVERT: j 172 LYS cc_start: 0.8398 (mmtp) cc_final: 0.7687 (mmtp) REVERT: j 181 ASN cc_start: 0.7945 (t0) cc_final: 0.7570 (t0) REVERT: j 185 LYS cc_start: 0.6764 (mppt) cc_final: 0.6360 (mptt) REVERT: j 234 ASP cc_start: 0.7294 (t70) cc_final: 0.6793 (t0) REVERT: j 235 ILE cc_start: 0.7672 (mm) cc_final: 0.7231 (tp) REVERT: j 246 TYR cc_start: 0.7606 (t80) cc_final: 0.7295 (t80) REVERT: j 264 LYS cc_start: 0.7807 (ttmm) cc_final: 0.7474 (tppt) REVERT: j 268 ASP cc_start: 0.7454 (OUTLIER) cc_final: 0.6972 (m-30) REVERT: j 269 GLU cc_start: 0.7904 (tp30) cc_final: 0.7348 (tp30) REVERT: j 299 PHE cc_start: 0.8242 (m-80) cc_final: 0.7670 (m-80) REVERT: j 304 ASP cc_start: 0.7595 (p0) cc_final: 0.7288 (p0) outliers start: 212 outliers final: 162 residues processed: 1919 average time/residue: 0.9359 time to fit residues: 2820.1686 Evaluate side-chains 2025 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 1831 time to evaluate : 4.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 624 THR Chi-restraints excluded: chain 1 residue 627 ASP Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 726 VAL Chi-restraints excluded: chain 1 residue 729 ILE Chi-restraints excluded: chain 1 residue 739 GLU Chi-restraints excluded: chain 1 residue 772 VAL Chi-restraints excluded: chain 1 residue 821 VAL Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 877 LEU Chi-restraints excluded: chain 1 residue 879 ASN Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 954 ASP Chi-restraints excluded: chain 1 residue 961 ASP Chi-restraints excluded: chain 1 residue 974 ILE Chi-restraints excluded: chain 1 residue 992 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1033 VAL Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1078 LYS Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1198 PHE Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 31 ASP Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 15 VAL Chi-restraints excluded: chain B residue 25 LEU Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 76 ASN Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 131 ASP Chi-restraints excluded: chain C residue 149 GLN Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 181 LEU Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain D residue 108 LYS Chi-restraints excluded: chain D residue 117 ARG Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 227 ARG Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 59 ASP Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 156 VAL Chi-restraints excluded: chain E residue 188 ASN Chi-restraints excluded: chain E residue 236 ILE Chi-restraints excluded: chain E residue 250 GLU Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 79 PHE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 123 LEU Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 13 GLN Chi-restraints excluded: chain G residue 20 ASP Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 93 LYS Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 215 LYS Chi-restraints excluded: chain H residue 23 ILE Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 78 ARG Chi-restraints excluded: chain I residue 106 SER Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 157 LYS Chi-restraints excluded: chain I residue 186 ASP Chi-restraints excluded: chain J residue 28 GLU Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 161 LEU Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 171 GLU Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 25 LEU Chi-restraints excluded: chain L residue 40 ILE Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 60 CYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain M residue 43 LEU Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain N residue 4 MET Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain N residue 34 LYS Chi-restraints excluded: chain N residue 62 GLN Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 94 LYS Chi-restraints excluded: chain O residue 22 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 62 VAL Chi-restraints excluded: chain O residue 75 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 70 MET Chi-restraints excluded: chain Q residue 93 MET Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain Q residue 108 LYS Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 25 CYS Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 41 ILE Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain S residue 126 MET Chi-restraints excluded: chain T residue 7 GLU Chi-restraints excluded: chain T residue 12 ILE Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain U residue 4 VAL Chi-restraints excluded: chain U residue 5 THR Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 34 VAL Chi-restraints excluded: chain U residue 59 SER Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 22 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain W residue 13 SER Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 94 LEU Chi-restraints excluded: chain W residue 111 MET Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 54 VAL Chi-restraints excluded: chain Y residue 117 VAL Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain a residue 49 LEU Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 69 THR Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain c residue 40 VAL Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 28 THR Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 15 GLN Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 30 MET Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 74 ASP Chi-restraints excluded: chain j residue 113 PHE Chi-restraints excluded: chain j residue 165 ILE Chi-restraints excluded: chain j residue 186 THR Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 198 VAL Chi-restraints excluded: chain j residue 219 TRP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain j residue 268 ASP Chi-restraints excluded: chain j residue 305 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 416 optimal weight: 0.8980 chunk 670 optimal weight: 2.9990 chunk 409 optimal weight: 2.9990 chunk 318 optimal weight: 0.7980 chunk 466 optimal weight: 2.9990 chunk 703 optimal weight: 2.9990 chunk 647 optimal weight: 0.8980 chunk 560 optimal weight: 0.9980 chunk 58 optimal weight: 2.9990 chunk 432 optimal weight: 0.2980 chunk 343 optimal weight: 0.2980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 779 GLN 11081 GLN H 76 GLN ** H 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 83 ASN K 148 ASN ** M 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 15 ASN ** Y 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 64 ASN b 49 HIS j 237 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.3084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 86093 Z= 0.188 Angle : 0.582 14.534 124517 Z= 0.294 Chirality : 0.038 0.321 15341 Planarity : 0.004 0.096 9366 Dihedral : 22.663 179.384 33176 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 10.08 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.38 % Favored : 95.55 % Rotamer: Outliers : 4.27 % Allowed : 23.56 % Favored : 72.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: 5434 helix: 0.95 (0.13), residues: 1678 sheet: 0.08 (0.16), residues: 1022 loop : -1.10 (0.12), residues: 2734 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP j 291 HIS 0.009 0.001 HIS I 9 PHE 0.027 0.001 PHE 1 997 TYR 0.034 0.001 TYR Q 17 ARG 0.025 0.000 ARG T 86 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10868 Ramachandran restraints generated. 5434 Oldfield, 0 Emsley, 5434 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2039 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 1836 time to evaluate : 4.645 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 698 MET cc_start: 0.6938 (ttm) cc_final: 0.6227 (ttm) REVERT: 1 736 GLN cc_start: 0.8177 (mm110) cc_final: 0.7390 (mp10) REVERT: 1 739 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7439 (pp20) REVERT: 1 742 ASN cc_start: 0.8126 (m-40) cc_final: 0.7720 (m-40) REVERT: 1 808 PHE cc_start: 0.6184 (p90) cc_final: 0.5539 (p90) REVERT: 1 815 ARG cc_start: 0.8072 (mmp80) cc_final: 0.7401 (mmp80) REVERT: 1 831 MET cc_start: 0.7740 (tpp) cc_final: 0.7288 (tpp) REVERT: 1 834 LEU cc_start: 0.8176 (mt) cc_final: 0.7914 (mt) REVERT: 1 845 MET cc_start: 0.8291 (mmt) cc_final: 0.7746 (mmt) REVERT: 1 862 GLU cc_start: 0.7137 (tp30) cc_final: 0.6568 (tm-30) REVERT: 1 864 LYS cc_start: 0.6156 (tptt) cc_final: 0.5337 (tptt) REVERT: 1 877 LEU cc_start: 0.6958 (OUTLIER) cc_final: 0.6652 (tt) REVERT: 1 884 GLU cc_start: 0.6816 (pt0) cc_final: 0.6336 (pm20) REVERT: 1 886 ASP cc_start: 0.7875 (t0) cc_final: 0.7421 (p0) REVERT: 1 889 ILE cc_start: 0.7511 (mp) cc_final: 0.7169 (tp) REVERT: 1 894 GLU cc_start: 0.8061 (tt0) cc_final: 0.7591 (tp30) REVERT: 1 910 MET cc_start: 0.7110 (OUTLIER) cc_final: 0.6864 (mmp) REVERT: 1 916 LYS cc_start: 0.7307 (ptmt) cc_final: 0.7017 (pttp) REVERT: 1 921 LYS cc_start: 0.7448 (ttmt) cc_final: 0.7229 (tppt) REVERT: 1 923 LYS cc_start: 0.7498 (mmtt) cc_final: 0.6767 (ttmm) REVERT: 1 939 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7183 (mp0) REVERT: 1 959 LEU cc_start: 0.6891 (mp) cc_final: 0.6490 (mp) REVERT: 1 972 ASN cc_start: 0.7468 (p0) cc_final: 0.7241 (p0) REVERT: 1 975 LYS cc_start: 0.7561 (ptpp) cc_final: 0.7257 (ptpp) REVERT: 1 979 LYS cc_start: 0.7712 (mptt) cc_final: 0.6933 (mttt) REVERT: 1 992 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7393 (mt-10) REVERT: 1 1016 LYS cc_start: 0.8079 (pttp) cc_final: 0.7759 (ttpp) REVERT: 1 1030 GLN cc_start: 0.8418 (tm-30) cc_final: 0.7962 (tm-30) REVERT: 1 1040 ARG cc_start: 0.7606 (OUTLIER) cc_final: 0.7282 (tmm-80) REVERT: 1 1044 ASP cc_start: 0.7103 (m-30) cc_final: 0.6822 (m-30) REVERT: 1 1047 GLU cc_start: 0.7606 (pp20) cc_final: 0.7266 (pp20) REVERT: 1 1055 ARG cc_start: 0.8252 (mtp-110) cc_final: 0.7090 (mtp-110) REVERT: 1 1057 PHE cc_start: 0.7998 (m-80) cc_final: 0.7232 (m-80) REVERT: 1 1067 ASP cc_start: 0.7986 (m-30) cc_final: 0.7649 (m-30) REVERT: 1 1078 LYS cc_start: 0.8185 (mtmm) cc_final: 0.7942 (mmmm) REVERT: 1 1079 GLN cc_start: 0.7939 (tp-100) cc_final: 0.7544 (tp40) REVERT: 1 1085 LYS cc_start: 0.8497 (ttmm) cc_final: 0.8153 (tppt) REVERT: 1 1100 TYR cc_start: 0.7650 (t80) cc_final: 0.7165 (t80) REVERT: 1 1118 GLN cc_start: 0.5774 (pp30) cc_final: 0.5547 (pp30) REVERT: 1 1121 GLN cc_start: 0.7054 (mp10) cc_final: 0.6567 (mp10) REVERT: 1 1164 ILE cc_start: 0.7897 (pt) cc_final: 0.7274 (mm) REVERT: 1 1171 MET cc_start: 0.7752 (tpp) cc_final: 0.7495 (tpt) REVERT: 1 1188 ARG cc_start: 0.8039 (tpm170) cc_final: 0.7392 (tpp-160) REVERT: 1 1192 ASP cc_start: 0.7563 (m-30) cc_final: 0.6439 (m-30) REVERT: 1 1206 ASP cc_start: 0.7948 (t0) cc_final: 0.7184 (t0) REVERT: 1 1215 LYS cc_start: 0.8766 (pptt) cc_final: 0.8385 (pttp) REVERT: 4 50 MET cc_start: 0.6604 (tpp) cc_final: 0.6394 (tpt) REVERT: B 8 LEU cc_start: 0.7931 (mt) cc_final: 0.7713 (mm) REVERT: B 25 LEU cc_start: 0.7152 (OUTLIER) cc_final: 0.6868 (mt) REVERT: B 29 ASN cc_start: 0.7922 (m110) cc_final: 0.7510 (m110) REVERT: B 33 GLN cc_start: 0.7143 (mt0) cc_final: 0.6678 (mp10) REVERT: B 34 MET cc_start: 0.7757 (mmm) cc_final: 0.7157 (ttm) REVERT: B 69 GLU cc_start: 0.7547 (mp0) cc_final: 0.7205 (mp0) REVERT: B 85 ARG cc_start: 0.8001 (ttt-90) cc_final: 0.7542 (ttt-90) REVERT: B 110 ASN cc_start: 0.8125 (t0) cc_final: 0.7868 (t0) REVERT: B 149 ASN cc_start: 0.8341 (t0) cc_final: 0.7378 (t0) REVERT: B 177 MET cc_start: 0.8091 (tpp) cc_final: 0.7848 (tpp) REVERT: B 185 MET cc_start: 0.7957 (mmt) cc_final: 0.7746 (mmt) REVERT: B 198 MET cc_start: 0.7687 (ptm) cc_final: 0.7305 (ptm) REVERT: B 200 ASP cc_start: 0.7371 (m-30) cc_final: 0.6993 (m-30) REVERT: C 83 LYS cc_start: 0.7652 (mtpt) cc_final: 0.7380 (mtpt) REVERT: C 85 LYS cc_start: 0.7235 (mtmt) cc_final: 0.6969 (mtmt) REVERT: C 94 LYS cc_start: 0.7844 (tttm) cc_final: 0.7468 (tppt) REVERT: C 113 MET cc_start: 0.8027 (mtp) cc_final: 0.7794 (mtp) REVERT: C 150 ILE cc_start: 0.8152 (mp) cc_final: 0.7901 (mp) REVERT: C 166 LYS cc_start: 0.7638 (ttpt) cc_final: 0.7264 (ttmm) REVERT: C 167 LYS cc_start: 0.7610 (tptp) cc_final: 0.7347 (tppt) REVERT: C 174 ARG cc_start: 0.8400 (tmm-80) cc_final: 0.7743 (tmm-80) REVERT: C 182 LYS cc_start: 0.7639 (tptt) cc_final: 0.6710 (tppt) REVERT: C 186 ASN cc_start: 0.8329 (m110) cc_final: 0.7803 (m110) REVERT: C 187 LYS cc_start: 0.8106 (tttt) cc_final: 0.7820 (ttmt) REVERT: C 191 ASP cc_start: 0.8059 (t70) cc_final: 0.7325 (t0) REVERT: C 214 LYS cc_start: 0.8229 (mmmm) cc_final: 0.7638 (tptp) REVERT: C 218 LEU cc_start: 0.8214 (mt) cc_final: 0.7723 (mt) REVERT: C 219 LYS cc_start: 0.7841 (mttm) cc_final: 0.7337 (mmmm) REVERT: C 227 LYS cc_start: 0.8186 (ptmt) cc_final: 0.7915 (pttp) REVERT: C 229 MET cc_start: 0.8033 (tpp) cc_final: 0.7682 (tpp) REVERT: D 65 LYS cc_start: 0.7964 (mmtt) cc_final: 0.7548 (mmtt) REVERT: D 72 ASP cc_start: 0.7985 (m-30) cc_final: 0.7744 (m-30) REVERT: D 73 MET cc_start: 0.8362 (mtt) cc_final: 0.8146 (mtt) REVERT: D 75 ILE cc_start: 0.8696 (mt) cc_final: 0.8444 (mm) REVERT: D 92 GLU cc_start: 0.7485 (mp0) cc_final: 0.6893 (mp0) REVERT: D 98 LEU cc_start: 0.7672 (mp) cc_final: 0.7029 (tp) REVERT: D 121 ARG cc_start: 0.7250 (ttm-80) cc_final: 0.6769 (ttm-80) REVERT: D 125 LYS cc_start: 0.8077 (OUTLIER) cc_final: 0.7255 (mmmm) REVERT: D 176 LYS cc_start: 0.7883 (mtmm) cc_final: 0.7549 (mtmm) REVERT: D 213 LEU cc_start: 0.8627 (mt) cc_final: 0.8329 (mt) REVERT: D 215 MET cc_start: 0.8326 (mtt) cc_final: 0.8011 (mtm) REVERT: D 250 TYR cc_start: 0.7845 (t80) cc_final: 0.7409 (t80) REVERT: D 272 HIS cc_start: 0.8264 (t70) cc_final: 0.7607 (t70) REVERT: E 20 LEU cc_start: 0.8362 (mp) cc_final: 0.8068 (tp) REVERT: E 47 PHE cc_start: 0.8155 (t80) cc_final: 0.7762 (t80) REVERT: E 64 ILE cc_start: 0.8200 (mt) cc_final: 0.7869 (mp) REVERT: E 66 MET cc_start: 0.7769 (mmm) cc_final: 0.7372 (mmm) REVERT: E 79 ASP cc_start: 0.7477 (t0) cc_final: 0.6945 (t0) REVERT: E 129 ILE cc_start: 0.8490 (OUTLIER) cc_final: 0.8215 (mp) REVERT: E 168 LYS cc_start: 0.7681 (mmtt) cc_final: 0.7313 (mmtt) REVERT: E 174 LYS cc_start: 0.8224 (mmmm) cc_final: 0.7779 (mmmm) REVERT: E 180 LEU cc_start: 0.7282 (tp) cc_final: 0.6840 (tp) REVERT: E 195 ILE cc_start: 0.8294 (mm) cc_final: 0.7993 (mt) REVERT: E 198 ARG cc_start: 0.7663 (ptm160) cc_final: 0.7444 (ptm160) REVERT: E 212 ASP cc_start: 0.7477 (t0) cc_final: 0.7093 (t0) REVERT: E 218 PHE cc_start: 0.7781 (p90) cc_final: 0.7280 (p90) REVERT: E 226 PHE cc_start: 0.7863 (t80) cc_final: 0.7250 (t80) REVERT: E 227 VAL cc_start: 0.7773 (t) cc_final: 0.7490 (t) REVERT: E 233 LYS cc_start: 0.8145 (tppp) cc_final: 0.7655 (tppp) REVERT: E 236 ILE cc_start: 0.8599 (OUTLIER) cc_final: 0.8106 (mm) REVERT: E 238 LEU cc_start: 0.8152 (mp) cc_final: 0.7938 (mp) REVERT: E 242 LYS cc_start: 0.8385 (mmpt) cc_final: 0.8058 (mmpt) REVERT: E 248 ILE cc_start: 0.8233 (tp) cc_final: 0.8005 (mm) REVERT: E 250 GLU cc_start: 0.7067 (OUTLIER) cc_final: 0.6696 (pm20) REVERT: E 252 ARG cc_start: 0.8100 (ttp-170) cc_final: 0.7663 (ttp-170) REVERT: E 254 LYS cc_start: 0.8256 (tttm) cc_final: 0.7902 (tttm) REVERT: F 32 ASP cc_start: 0.7803 (m-30) cc_final: 0.7376 (m-30) REVERT: F 48 ILE cc_start: 0.7764 (mt) cc_final: 0.7502 (mp) REVERT: F 70 THR cc_start: 0.8270 (m) cc_final: 0.7989 (p) REVERT: F 89 GLU cc_start: 0.7061 (mp0) cc_final: 0.6482 (mp0) REVERT: F 94 ARG cc_start: 0.7429 (ptt180) cc_final: 0.7111 (ptt180) REVERT: F 124 ARG cc_start: 0.7967 (mtp85) cc_final: 0.7313 (mpp80) REVERT: F 143 ARG cc_start: 0.7675 (tpt-90) cc_final: 0.7290 (tpt-90) REVERT: F 157 MET cc_start: 0.8030 (mmm) cc_final: 0.7478 (tpp) REVERT: F 177 LEU cc_start: 0.8125 (mt) cc_final: 0.7908 (mm) REVERT: F 212 GLU cc_start: 0.8323 (tp30) cc_final: 0.7782 (tp30) REVERT: G 1 MET cc_start: 0.7558 (tpp) cc_final: 0.6932 (tpp) REVERT: G 7 PHE cc_start: 0.7298 (t80) cc_final: 0.6802 (t80) REVERT: G 14 LYS cc_start: 0.7682 (ttmt) cc_final: 0.7437 (ttmm) REVERT: G 25 ARG cc_start: 0.8155 (mmm-85) cc_final: 0.7550 (mmm-85) REVERT: G 31 ARG cc_start: 0.7528 (mtm110) cc_final: 0.6769 (mtm110) REVERT: G 32 MET cc_start: 0.7684 (mmm) cc_final: 0.7109 (mmm) REVERT: G 58 LYS cc_start: 0.8312 (mtmt) cc_final: 0.7608 (pptt) REVERT: G 64 LYS cc_start: 0.8826 (mtpp) cc_final: 0.8620 (mtpp) REVERT: G 70 HIS cc_start: 0.6328 (m-70) cc_final: 0.5694 (t-90) REVERT: G 85 ARG cc_start: 0.8172 (ptt90) cc_final: 0.7789 (ptt-90) REVERT: G 95 LYS cc_start: 0.7734 (mttt) cc_final: 0.7434 (mtmt) REVERT: G 109 LEU cc_start: 0.7764 (tp) cc_final: 0.7337 (tp) REVERT: G 133 LEU cc_start: 0.7804 (mm) cc_final: 0.7375 (mm) REVERT: G 147 LEU cc_start: 0.7991 (mt) cc_final: 0.7752 (mt) REVERT: G 150 GLU cc_start: 0.7832 (tm-30) cc_final: 0.7037 (tm-30) REVERT: G 156 TYR cc_start: 0.7762 (m-80) cc_final: 0.7137 (m-80) REVERT: G 178 ARG cc_start: 0.7945 (ttp-170) cc_final: 0.7736 (ttp-170) REVERT: G 179 LEU cc_start: 0.7796 (tt) cc_final: 0.7564 (tt) REVERT: G 185 LEU cc_start: 0.7744 (mm) cc_final: 0.7477 (mm) REVERT: G 188 LYS cc_start: 0.8012 (tttm) cc_final: 0.7622 (mtpp) REVERT: G 192 ILE cc_start: 0.8205 (tp) cc_final: 0.7838 (tp) REVERT: G 200 LYS cc_start: 0.7349 (pttm) cc_final: 0.6863 (pttm) REVERT: H 49 LYS cc_start: 0.6844 (mmmt) cc_final: 0.6442 (mmtt) REVERT: H 50 GLU cc_start: 0.6965 (pp20) cc_final: 0.6295 (pp20) REVERT: H 58 LYS cc_start: 0.7543 (mmtp) cc_final: 0.7216 (mmtm) REVERT: H 74 LYS cc_start: 0.8274 (tmtt) cc_final: 0.7602 (tmtt) REVERT: H 78 ARG cc_start: 0.6903 (OUTLIER) cc_final: 0.6572 (mtm180) REVERT: H 147 LYS cc_start: 0.7591 (mttm) cc_final: 0.7307 (mttm) REVERT: H 167 GLU cc_start: 0.7641 (tm-30) cc_final: 0.7210 (tm-30) REVERT: H 171 GLU cc_start: 0.8238 (tp30) cc_final: 0.7695 (tp30) REVERT: H 188 GLU cc_start: 0.6440 (mp0) cc_final: 0.5614 (mp0) REVERT: I 6 ASP cc_start: 0.8003 (p0) cc_final: 0.7643 (p0) REVERT: I 8 TRP cc_start: 0.8322 (p-90) cc_final: 0.7856 (p-90) REVERT: I 17 LYS cc_start: 0.7545 (tppt) cc_final: 0.7046 (tppt) REVERT: I 28 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7578 (mm-30) REVERT: I 53 LYS cc_start: 0.7974 (ptpp) cc_final: 0.7677 (ptpp) REVERT: I 59 ARG cc_start: 0.7562 (mtm-85) cc_final: 0.7005 (mtm110) REVERT: I 75 LYS cc_start: 0.7964 (ttmt) cc_final: 0.7700 (ttmt) REVERT: I 77 ARG cc_start: 0.8133 (ttp80) cc_final: 0.7863 (ttm110) REVERT: I 79 ILE cc_start: 0.7999 (mm) cc_final: 0.7686 (mm) REVERT: I 84 ASN cc_start: 0.7862 (t0) cc_final: 0.7397 (t0) REVERT: I 92 ARG cc_start: 0.8225 (mtp-110) cc_final: 0.7764 (mtm110) REVERT: I 96 LEU cc_start: 0.7950 (mt) cc_final: 0.7713 (mm) REVERT: I 116 HIS cc_start: 0.7416 (t-90) cc_final: 0.7022 (t70) REVERT: I 119 LEU cc_start: 0.7339 (mm) cc_final: 0.7021 (mp) REVERT: I 121 LEU cc_start: 0.6865 (mt) cc_final: 0.6553 (mt) REVERT: I 193 LYS cc_start: 0.7508 (mmtm) cc_final: 0.7172 (mmtm) REVERT: I 199 LEU cc_start: 0.7629 (mt) cc_final: 0.7395 (mt) REVERT: J 18 ARG cc_start: 0.7925 (mtt-85) cc_final: 0.7677 (mtt-85) REVERT: J 35 TYR cc_start: 0.8063 (m-80) cc_final: 0.7796 (m-10) REVERT: J 40 LYS cc_start: 0.8115 (mtpt) cc_final: 0.7733 (mtpp) REVERT: J 42 GLU cc_start: 0.8226 (mt-10) cc_final: 0.7803 (mt-10) REVERT: J 47 LYS cc_start: 0.7908 (mtpp) cc_final: 0.7691 (mtpp) REVERT: J 58 ARG cc_start: 0.7652 (ttm110) cc_final: 0.7109 (ttm110) REVERT: J 71 LEU cc_start: 0.7871 (mm) cc_final: 0.7600 (mt) REVERT: J 83 ARG cc_start: 0.8010 (ttt90) cc_final: 0.7682 (ttt-90) REVERT: J 84 ILE cc_start: 0.8525 (tp) cc_final: 0.8278 (tp) REVERT: J 96 TYR cc_start: 0.8047 (m-10) cc_final: 0.7797 (m-80) REVERT: J 101 LYS cc_start: 0.7798 (ptmm) cc_final: 0.7149 (ptmm) REVERT: J 105 PHE cc_start: 0.8407 (m-80) cc_final: 0.8108 (m-80) REVERT: J 106 LEU cc_start: 0.8440 (mt) cc_final: 0.8051 (mm) REVERT: J 108 ARG cc_start: 0.8252 (mmm160) cc_final: 0.7863 (mmm160) REVERT: J 129 LEU cc_start: 0.7779 (OUTLIER) cc_final: 0.7349 (mt) REVERT: J 132 GLN cc_start: 0.8231 (mm-40) cc_final: 0.7876 (mm-40) REVERT: J 134 HIS cc_start: 0.7682 (m-70) cc_final: 0.7386 (m-70) REVERT: J 150 ARG cc_start: 0.8202 (ttm170) cc_final: 0.7697 (ttm170) REVERT: K 18 LYS cc_start: 0.7844 (mtpt) cc_final: 0.7595 (mtmt) REVERT: K 32 ASP cc_start: 0.7833 (t0) cc_final: 0.7482 (t0) REVERT: K 35 LEU cc_start: 0.8276 (mp) cc_final: 0.7998 (mp) REVERT: K 36 GLN cc_start: 0.8103 (tm-30) cc_final: 0.7741 (tm-30) REVERT: K 45 TYR cc_start: 0.7904 (m-80) cc_final: 0.7016 (m-80) REVERT: K 59 LYS cc_start: 0.7912 (ptmm) cc_final: 0.7624 (ptmm) REVERT: K 76 MET cc_start: 0.8276 (tpt) cc_final: 0.7978 (tpt) REVERT: K 77 MET cc_start: 0.8103 (ptt) cc_final: 0.7742 (ptt) REVERT: K 88 MET cc_start: 0.8280 (OUTLIER) cc_final: 0.8004 (ttp) REVERT: K 91 ARG cc_start: 0.8394 (ptt90) cc_final: 0.7991 (ptm-80) REVERT: K 98 GLU cc_start: 0.7871 (tp30) cc_final: 0.7346 (tp30) REVERT: K 149 GLN cc_start: 0.8667 (mt0) cc_final: 0.8393 (mt0) REVERT: K 182 LYS cc_start: 0.8457 (pptt) cc_final: 0.8218 (pttp) REVERT: K 184 SER cc_start: 0.8737 (t) cc_final: 0.8231 (t) REVERT: K 186 ASN cc_start: 0.8565 (m-40) cc_final: 0.8230 (m-40) REVERT: K 192 LYS cc_start: 0.8178 (mmtp) cc_final: 0.7925 (mmtp) REVERT: L 4 ILE cc_start: 0.7686 (OUTLIER) cc_final: 0.7408 (mt) REVERT: L 20 LYS cc_start: 0.7943 (mmmm) cc_final: 0.7604 (mmmm) REVERT: L 45 LYS cc_start: 0.7916 (mppt) cc_final: 0.7506 (mppt) REVERT: L 49 GLU cc_start: 0.7808 (pm20) cc_final: 0.7300 (pm20) REVERT: L 54 THR cc_start: 0.7552 (OUTLIER) cc_final: 0.7125 (m) REVERT: L 65 ASN cc_start: 0.7880 (t0) cc_final: 0.7599 (t0) REVERT: L 71 ARG cc_start: 0.7623 (mtt-85) cc_final: 0.7257 (mtt-85) REVERT: L 73 LEU cc_start: 0.7941 (mt) cc_final: 0.7671 (mt) REVERT: L 81 LYS cc_start: 0.8115 (mtpp) cc_final: 0.7437 (mtpp) REVERT: L 104 LYS cc_start: 0.6538 (ptmm) cc_final: 0.6177 (ptmm) REVERT: L 120 VAL cc_start: 0.7658 (OUTLIER) cc_final: 0.7403 (p) REVERT: L 121 GLN cc_start: 0.7723 (mm-40) cc_final: 0.7109 (mm-40) REVERT: L 144 LYS cc_start: 0.7153 (ptmt) cc_final: 0.6893 (ptmt) REVERT: M 15 LEU cc_start: 0.8818 (tp) cc_final: 0.8539 (tp) REVERT: M 21 MET cc_start: 0.8367 (tpp) cc_final: 0.7810 (tpp) REVERT: M 29 MET cc_start: 0.8438 (ttt) cc_final: 0.8116 (ttp) REVERT: M 49 MET cc_start: 0.8353 (mmm) cc_final: 0.8025 (mmm) REVERT: M 53 LYS cc_start: 0.8324 (OUTLIER) cc_final: 0.7950 (tttp) REVERT: M 77 GLN cc_start: 0.7683 (tp40) cc_final: 0.7252 (tp40) REVERT: M 80 ARG cc_start: 0.8270 (mtm110) cc_final: 0.7791 (ttm110) REVERT: N 27 LYS cc_start: 0.7653 (mmmt) cc_final: 0.7109 (mmmt) REVERT: N 28 LEU cc_start: 0.8162 (mt) cc_final: 0.7642 (mt) REVERT: N 32 ASP cc_start: 0.8038 (t0) cc_final: 0.7527 (t0) REVERT: N 36 GLN cc_start: 0.8555 (mm-40) cc_final: 0.8102 (mm-40) REVERT: N 39 LYS cc_start: 0.8170 (mtpt) cc_final: 0.7929 (ttmm) REVERT: N 43 LYS cc_start: 0.7834 (mtmt) cc_final: 0.7596 (mtmt) REVERT: N 62 GLN cc_start: 0.8154 (OUTLIER) cc_final: 0.7941 (mm-40) REVERT: N 73 ARG cc_start: 0.6528 (tpp80) cc_final: 0.6098 (tpp80) REVERT: N 109 LYS cc_start: 0.7549 (mmtp) cc_final: 0.7287 (mmtp) REVERT: N 122 ILE cc_start: 0.8251 (mt) cc_final: 0.7996 (mt) REVERT: N 140 LYS cc_start: 0.7892 (mttm) cc_final: 0.7592 (mttm) REVERT: O 12 MET cc_start: 0.4143 (ppp) cc_final: 0.3808 (ppp) REVERT: P 75 MET cc_start: 0.7823 (tmm) cc_final: 0.7254 (tmm) REVERT: P 87 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7390 (mt-10) REVERT: P 98 ARG cc_start: 0.6973 (tmt170) cc_final: 0.6660 (tmt170) REVERT: P 117 ARG cc_start: 0.7972 (mmm-85) cc_final: 0.7692 (ttm-80) REVERT: P 140 THR cc_start: 0.7943 (p) cc_final: 0.7472 (p) REVERT: Q 24 GLN cc_start: 0.7302 (pm20) cc_final: 0.6901 (pm20) REVERT: Q 25 LEU cc_start: 0.8379 (mt) cc_final: 0.7991 (mt) REVERT: Q 62 LYS cc_start: 0.8415 (mtpt) cc_final: 0.8140 (ttpp) REVERT: Q 70 MET cc_start: 0.8658 (OUTLIER) cc_final: 0.8394 (tmm) REVERT: Q 72 LYS cc_start: 0.7985 (mmtt) cc_final: 0.7428 (mmtt) REVERT: Q 82 ASP cc_start: 0.8055 (p0) cc_final: 0.7525 (p0) REVERT: Q 89 MET cc_start: 0.8460 (mtm) cc_final: 0.8163 (mtp) REVERT: Q 93 MET cc_start: 0.8303 (OUTLIER) cc_final: 0.7753 (tpp) REVERT: Q 127 LYS cc_start: 0.8440 (ttmm) cc_final: 0.8106 (ttmm) REVERT: R 45 ARG cc_start: 0.7838 (mmm-85) cc_final: 0.7579 (mtp85) REVERT: R 50 LYS cc_start: 0.8606 (mmtt) cc_final: 0.8298 (mmtp) REVERT: R 71 ARG cc_start: 0.7211 (ptt-90) cc_final: 0.6926 (ptt-90) REVERT: R 131 LYS cc_start: 0.8530 (mppt) cc_final: 0.8202 (mmtm) REVERT: S 7 LYS cc_start: 0.8306 (ptpt) cc_final: 0.8093 (ptpt) REVERT: S 11 LYS cc_start: 0.8362 (tppt) cc_final: 0.7915 (tppt) REVERT: S 26 ASN cc_start: 0.7881 (m110) cc_final: 0.7607 (m-40) REVERT: S 47 ARG cc_start: 0.8284 (tmm160) cc_final: 0.7975 (ttp-170) REVERT: S 60 ARG cc_start: 0.8171 (ptm160) cc_final: 0.7724 (ptm160) REVERT: S 67 ARG cc_start: 0.7904 (ttp-170) cc_final: 0.7397 (ttp-170) REVERT: T 8 LYS cc_start: 0.8656 (tptm) cc_final: 0.7935 (tptm) REVERT: T 23 ARG cc_start: 0.8477 (mtm180) cc_final: 0.7706 (ttm110) REVERT: T 24 ARG cc_start: 0.7670 (ttm110) cc_final: 0.7290 (ttm110) REVERT: T 25 LYS cc_start: 0.7739 (ttmm) cc_final: 0.7432 (ttmm) REVERT: T 38 ARG cc_start: 0.7884 (mtm110) cc_final: 0.7504 (mtm110) REVERT: T 46 ARG cc_start: 0.8624 (ttm110) cc_final: 0.8330 (ttm110) REVERT: T 58 GLU cc_start: 0.8349 (pt0) cc_final: 0.8138 (pt0) REVERT: T 75 ARG cc_start: 0.8623 (mmm-85) cc_final: 0.8103 (mmm-85) REVERT: T 94 LYS cc_start: 0.8631 (ptpp) cc_final: 0.8204 (ptpp) REVERT: T 101 ASN cc_start: 0.8220 (t0) cc_final: 0.7708 (t0) REVERT: T 108 ARG cc_start: 0.7610 (tmm160) cc_final: 0.7328 (ttp80) REVERT: T 112 GLU cc_start: 0.7670 (tp30) cc_final: 0.6987 (tp30) REVERT: T 116 LYS cc_start: 0.8512 (tppp) cc_final: 0.8038 (tppp) REVERT: T 118 ARG cc_start: 0.8489 (mmm-85) cc_final: 0.8196 (mmm-85) REVERT: T 134 GLN cc_start: 0.8084 (mp10) cc_final: 0.7682 (mp10) REVERT: U 11 GLN cc_start: 0.8098 (mp10) cc_final: 0.7865 (mp10) REVERT: U 53 PHE cc_start: 0.8669 (t80) cc_final: 0.8362 (t80) REVERT: U 64 LEU cc_start: 0.8550 (mp) cc_final: 0.8293 (mt) REVERT: U 65 TYR cc_start: 0.9001 (t80) cc_final: 0.8793 (t80) REVERT: U 129 ARG cc_start: 0.8015 (ttm-80) cc_final: 0.7144 (ttm-80) REVERT: U 133 ARG cc_start: 0.8279 (tpp80) cc_final: 0.7894 (tpp80) REVERT: V 28 ASN cc_start: 0.7820 (t0) cc_final: 0.7243 (t0) REVERT: V 67 LYS cc_start: 0.7717 (mmtp) cc_final: 0.7497 (mmtp) REVERT: V 111 GLU cc_start: 0.7061 (tp30) cc_final: 0.6460 (tp30) REVERT: V 112 VAL cc_start: 0.7801 (OUTLIER) cc_final: 0.7207 (m) REVERT: W 20 ARG cc_start: 0.8162 (tpt90) cc_final: 0.7085 (tpt90) REVERT: W 28 ARG cc_start: 0.8367 (ptm-80) cc_final: 0.8036 (ptm-80) REVERT: W 41 MET cc_start: 0.8152 (mtp) cc_final: 0.7865 (ttp) REVERT: W 88 LYS cc_start: 0.7560 (ttpp) cc_final: 0.6924 (ttpp) REVERT: W 111 MET cc_start: 0.7908 (OUTLIER) cc_final: 0.7634 (ptm) REVERT: W 118 ARG cc_start: 0.8011 (ttm110) cc_final: 0.7692 (ttm110) REVERT: W 126 LEU cc_start: 0.8565 (mt) cc_final: 0.8156 (mm) REVERT: X 5 ARG cc_start: 0.7643 (mtt180) cc_final: 0.7278 (mtt180) REVERT: X 8 ARG cc_start: 0.7703 (mtp180) cc_final: 0.7378 (mtp85) REVERT: X 12 LYS cc_start: 0.7931 (tptm) cc_final: 0.7583 (tptm) REVERT: X 14 ARG cc_start: 0.7395 (ttp80) cc_final: 0.6870 (ttp80) REVERT: X 15 SER cc_start: 0.7713 (m) cc_final: 0.7422 (p) REVERT: X 17 ARG cc_start: 0.8190 (tpp-160) cc_final: 0.7470 (tpm170) REVERT: X 20 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7543 (mp10) REVERT: X 22 TRP cc_start: 0.8381 (m100) cc_final: 0.7485 (m100) REVERT: X 24 ASP cc_start: 0.7331 (t0) cc_final: 0.6862 (t0) REVERT: X 28 LYS cc_start: 0.7794 (tttp) cc_final: 0.7440 (tttm) REVERT: X 36 LEU cc_start: 0.7493 (OUTLIER) cc_final: 0.7163 (tt) REVERT: X 50 ILE cc_start: 0.8196 (mm) cc_final: 0.7923 (mm) REVERT: X 54 LYS cc_start: 0.8142 (mttp) cc_final: 0.7786 (mmmm) REVERT: X 58 GLU cc_start: 0.7595 (mp0) cc_final: 0.7175 (mp0) REVERT: X 66 ILE cc_start: 0.8324 (mm) cc_final: 0.8001 (mm) REVERT: X 77 ASN cc_start: 0.8224 (p0) cc_final: 0.7986 (p0) REVERT: X 82 THR cc_start: 0.8581 (OUTLIER) cc_final: 0.8315 (p) REVERT: X 97 ASN cc_start: 0.8663 (t0) cc_final: 0.7631 (t0) REVERT: X 100 VAL cc_start: 0.8172 (OUTLIER) cc_final: 0.7829 (m) REVERT: X 107 ARG cc_start: 0.8075 (mtp180) cc_final: 0.7491 (ttt90) REVERT: X 127 ASN cc_start: 0.8620 (t0) cc_final: 0.8358 (t0) REVERT: Y 20 ARG cc_start: 0.8040 (mtm-85) cc_final: 0.7757 (mtm180) REVERT: Y 23 MET cc_start: 0.7312 (pmm) cc_final: 0.6694 (pmm) REVERT: Y 47 MET cc_start: 0.8118 (ttt) cc_final: 0.7775 (ttt) REVERT: Y 51 THR cc_start: 0.7562 (m) cc_final: 0.7223 (t) REVERT: Y 53 ASP cc_start: 0.7958 (t0) cc_final: 0.7681 (t0) REVERT: Y 60 PHE cc_start: 0.7903 (m-80) cc_final: 0.7680 (m-80) REVERT: Y 68 LYS cc_start: 0.8034 (mtpt) cc_final: 0.7619 (mtpt) REVERT: Y 69 THR cc_start: 0.7772 (m) cc_final: 0.7440 (p) REVERT: Y 85 ASN cc_start: 0.7833 (m-40) cc_final: 0.7234 (m-40) REVERT: Y 88 LYS cc_start: 0.7851 (mmtm) cc_final: 0.7612 (mmtm) REVERT: Y 94 HIS cc_start: 0.8629 (m-70) cc_final: 0.8343 (m-70) REVERT: Y 113 ARG cc_start: 0.7719 (mpp80) cc_final: 0.6694 (mpp80) REVERT: Y 118 ARG cc_start: 0.7505 (ttt90) cc_final: 0.7242 (ttt180) REVERT: Z 7 GLU cc_start: 0.7429 (pm20) cc_final: 0.6984 (pm20) REVERT: Z 15 ARG cc_start: 0.8567 (mtm180) cc_final: 0.8318 (mtm180) REVERT: Z 41 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7795 (ttpt) REVERT: Z 55 ILE cc_start: 0.8507 (mp) cc_final: 0.8245 (mp) REVERT: Z 71 ARG cc_start: 0.7854 (ptm-80) cc_final: 0.7407 (ptm-80) REVERT: b 5 LYS cc_start: 0.6938 (mmmt) cc_final: 0.6356 (mmmt) REVERT: b 18 LYS cc_start: 0.8231 (ttpp) cc_final: 0.7754 (ttpp) REVERT: b 33 MET cc_start: 0.7458 (ptt) cc_final: 0.7222 (ptt) REVERT: c 12 LYS cc_start: 0.8119 (ptmm) cc_final: 0.7871 (ptmt) REVERT: c 26 CYS cc_start: 0.7839 (m) cc_final: 0.7436 (m) REVERT: c 37 LYS cc_start: 0.8168 (mtmt) cc_final: 0.7579 (mtmt) REVERT: c 38 LYS cc_start: 0.7806 (tttm) cc_final: 0.7518 (tttm) REVERT: c 89 ARG cc_start: 0.7836 (ttp80) cc_final: 0.7239 (ttp80) REVERT: c 96 THR cc_start: 0.8538 (m) cc_final: 0.8251 (t) REVERT: d 20 ARG cc_start: 0.8102 (mtt-85) cc_final: 0.7386 (mtp-110) REVERT: d 27 CYS cc_start: 0.8061 (OUTLIER) cc_final: 0.7350 (t) REVERT: d 31 ARG cc_start: 0.8209 (ptm160) cc_final: 0.7949 (ptm160) REVERT: d 37 ASP cc_start: 0.7845 (t70) cc_final: 0.7579 (t70) REVERT: e 8 ARG cc_start: 0.8361 (OUTLIER) cc_final: 0.7899 (ttm110) REVERT: e 24 LYS cc_start: 0.8080 (ptpt) cc_final: 0.7810 (ptpt) REVERT: e 31 ARG cc_start: 0.8584 (ttp80) cc_final: 0.8190 (ttp80) REVERT: e 35 ARG cc_start: 0.7974 (ttt-90) cc_final: 0.7665 (tpp80) REVERT: f 48 LYS cc_start: 0.8266 (tptp) cc_final: 0.8060 (tptp) REVERT: g 132 MET cc_start: 0.5832 (ttp) cc_final: 0.4806 (ttp) REVERT: j 29 ASP cc_start: 0.7658 (m-30) cc_final: 0.7198 (t0) REVERT: j 36 ARG cc_start: 0.8406 (mtt180) cc_final: 0.8203 (mtt180) REVERT: j 43 TRP cc_start: 0.8510 (m100) cc_final: 0.7889 (m100) REVERT: j 54 ILE cc_start: 0.8193 (OUTLIER) cc_final: 0.7975 (tp) REVERT: j 56 GLN cc_start: 0.8133 (tm-30) cc_final: 0.7887 (tm-30) REVERT: j 62 HIS cc_start: 0.6760 (OUTLIER) cc_final: 0.6188 (t-90) REVERT: j 90 TRP cc_start: 0.7279 (m100) cc_final: 0.6749 (m100) REVERT: j 91 ASP cc_start: 0.7539 (t0) cc_final: 0.7271 (t70) REVERT: j 100 ARG cc_start: 0.7985 (ttm110) cc_final: 0.7626 (mtp85) REVERT: j 106 LYS cc_start: 0.7436 (mttt) cc_final: 0.6821 (mttt) REVERT: j 113 PHE cc_start: 0.8388 (OUTLIER) cc_final: 0.7053 (t80) REVERT: j 117 ASN cc_start: 0.8129 (m110) cc_final: 0.7508 (m-40) REVERT: j 125 ARG cc_start: 0.7890 (mtt-85) cc_final: 0.7294 (mtt-85) REVERT: j 127 LYS cc_start: 0.7670 (mmtp) cc_final: 0.7068 (mttp) REVERT: j 166 VAL cc_start: 0.7464 (m) cc_final: 0.7241 (p) REVERT: j 172 LYS cc_start: 0.8334 (mmtp) cc_final: 0.7602 (mmtp) REVERT: j 181 ASN cc_start: 0.7916 (t0) cc_final: 0.7539 (t0) REVERT: j 185 LYS cc_start: 0.6833 (mppt) cc_final: 0.6433 (mptt) REVERT: j 234 ASP cc_start: 0.7296 (t70) cc_final: 0.6792 (t0) REVERT: j 235 ILE cc_start: 0.7679 (mm) cc_final: 0.7235 (tp) REVERT: j 246 TYR cc_start: 0.7608 (t80) cc_final: 0.7272 (t80) REVERT: j 261 LEU cc_start: 0.8534 (mp) cc_final: 0.8088 (mp) REVERT: j 264 LYS cc_start: 0.7813 (ttmm) cc_final: 0.7521 (tppt) REVERT: j 268 ASP cc_start: 0.7404 (OUTLIER) cc_final: 0.6891 (m-30) REVERT: j 269 GLU cc_start: 0.7821 (tp30) cc_final: 0.7308 (tp30) REVERT: j 299 PHE cc_start: 0.8245 (m-80) cc_final: 0.7656 (m-80) REVERT: j 304 ASP cc_start: 0.7531 (p0) cc_final: 0.7124 (p0) outliers start: 203 outliers final: 153 residues processed: 1909 average time/residue: 0.9498 time to fit residues: 2853.5290 Evaluate side-chains 1998 residues out of total 4759 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 185 poor density : 1813 time to evaluate : 4.706 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 624 THR Chi-restraints excluded: chain 1 residue 627 ASP Chi-restraints excluded: chain 1 residue 703 THR Chi-restraints excluded: chain 1 residue 713 ARG Chi-restraints excluded: chain 1 residue 726 VAL Chi-restraints excluded: chain 1 residue 729 ILE Chi-restraints excluded: chain 1 residue 739 GLU Chi-restraints excluded: chain 1 residue 772 VAL Chi-restraints excluded: chain 1 residue 821 VAL Chi-restraints excluded: chain 1 residue 876 ILE Chi-restraints excluded: chain 1 residue 877 LEU Chi-restraints excluded: chain 1 residue 879 ASN Chi-restraints excluded: chain 1 residue 910 MET Chi-restraints excluded: chain 1 residue 954 ASP Chi-restraints excluded: chain 1 residue 961 ASP Chi-restraints excluded: chain 1 residue 974 ILE Chi-restraints excluded: chain 1 residue 992 GLU Chi-restraints excluded: chain 1 residue 1019 MET Chi-restraints excluded: chain 1 residue 1023 VAL Chi-restraints excluded: chain 1 residue 1025 LEU Chi-restraints excluded: chain 1 residue 1033 VAL Chi-restraints excluded: chain 1 residue 1040 ARG Chi-restraints excluded: chain 1 residue 1110 MET Chi-restraints excluded: chain 1 residue 1182 LEU Chi-restraints excluded: chain 1 residue 1209 LEU Chi-restraints excluded: chain 4 residue 31 ASP Chi-restraints excluded: chain 4 residue 46 ARG Chi-restraints excluded: chain 4 residue 104 LYS Chi-restraints excluded: chain 4 residue 112 HIS Chi-restraints excluded: chain B residue 25 LEU Chi-restraints excluded: chain B residue 36 GLN Chi-restraints excluded: chain B residue 43 SER Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 77 ILE Chi-restraints excluded: chain B residue 189 ILE Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 76 ASN Chi-restraints excluded: chain C residue 103 MET Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 149 GLN Chi-restraints excluded: chain C residue 154 SER Chi-restraints excluded: chain C residue 204 ILE Chi-restraints excluded: chain D residue 107 LEU Chi-restraints excluded: chain D residue 108 LYS Chi-restraints excluded: chain D residue 117 ARG Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 161 SER Chi-restraints excluded: chain D residue 227 ARG Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 57 THR Chi-restraints excluded: chain E residue 59 ASP Chi-restraints excluded: chain E residue 95 THR Chi-restraints excluded: chain E residue 129 ILE Chi-restraints excluded: chain E residue 156 VAL Chi-restraints excluded: chain E residue 188 ASN Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 236 ILE Chi-restraints excluded: chain E residue 250 GLU Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 79 PHE Chi-restraints excluded: chain F residue 93 THR Chi-restraints excluded: chain F residue 123 LEU Chi-restraints excluded: chain F residue 170 THR Chi-restraints excluded: chain F residue 185 LYS Chi-restraints excluded: chain G residue 13 GLN Chi-restraints excluded: chain G residue 52 ILE Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 181 THR Chi-restraints excluded: chain G residue 212 LEU Chi-restraints excluded: chain G residue 215 LYS Chi-restraints excluded: chain H residue 23 ILE Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 78 ARG Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 157 LYS Chi-restraints excluded: chain J residue 28 GLU Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 177 ASN Chi-restraints excluded: chain K residue 82 ASN Chi-restraints excluded: chain K residue 88 MET Chi-restraints excluded: chain K residue 134 VAL Chi-restraints excluded: chain K residue 165 ASN Chi-restraints excluded: chain K residue 171 GLU Chi-restraints excluded: chain L residue 4 ILE Chi-restraints excluded: chain L residue 18 GLN Chi-restraints excluded: chain L residue 25 LEU Chi-restraints excluded: chain L residue 54 THR Chi-restraints excluded: chain L residue 60 CYS Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain M residue 43 LEU Chi-restraints excluded: chain M residue 53 LYS Chi-restraints excluded: chain M residue 60 GLU Chi-restraints excluded: chain N residue 4 MET Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain N residue 34 LYS Chi-restraints excluded: chain N residue 62 GLN Chi-restraints excluded: chain N residue 94 LYS Chi-restraints excluded: chain O residue 22 LEU Chi-restraints excluded: chain O residue 35 ILE Chi-restraints excluded: chain O residue 62 VAL Chi-restraints excluded: chain O residue 75 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain P residue 42 VAL Chi-restraints excluded: chain P residue 105 THR Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 70 MET Chi-restraints excluded: chain Q residue 93 MET Chi-restraints excluded: chain Q residue 101 THR Chi-restraints excluded: chain R residue 12 VAL Chi-restraints excluded: chain R residue 27 ARG Chi-restraints excluded: chain R residue 62 ARG Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 9 VAL Chi-restraints excluded: chain S residue 41 ILE Chi-restraints excluded: chain S residue 50 ILE Chi-restraints excluded: chain S residue 126 MET Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain U residue 4 VAL Chi-restraints excluded: chain U residue 9 VAL Chi-restraints excluded: chain U residue 27 LYS Chi-restraints excluded: chain U residue 34 VAL Chi-restraints excluded: chain U residue 59 SER Chi-restraints excluded: chain U residue 110 LEU Chi-restraints excluded: chain U residue 113 VAL Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain V residue 17 ILE Chi-restraints excluded: chain V residue 20 ILE Chi-restraints excluded: chain V residue 21 ARG Chi-restraints excluded: chain V residue 22 ILE Chi-restraints excluded: chain V residue 112 VAL Chi-restraints excluded: chain W residue 13 SER Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 94 LEU Chi-restraints excluded: chain W residue 111 MET Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 20 GLN Chi-restraints excluded: chain X residue 36 LEU Chi-restraints excluded: chain X residue 79 LYS Chi-restraints excluded: chain X residue 82 THR Chi-restraints excluded: chain X residue 100 VAL Chi-restraints excluded: chain Y residue 5 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 54 VAL Chi-restraints excluded: chain Y residue 74 MET Chi-restraints excluded: chain Y residue 117 VAL Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain a residue 67 LEU Chi-restraints excluded: chain a residue 69 THR Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain c residue 40 VAL Chi-restraints excluded: chain d residue 27 CYS Chi-restraints excluded: chain d residue 28 THR Chi-restraints excluded: chain e residue 8 ARG Chi-restraints excluded: chain e residue 12 VAL Chi-restraints excluded: chain e residue 15 GLN Chi-restraints excluded: chain j residue 12 LYS Chi-restraints excluded: chain j residue 24 THR Chi-restraints excluded: chain j residue 30 MET Chi-restraints excluded: chain j residue 54 ILE Chi-restraints excluded: chain j residue 60 ARG Chi-restraints excluded: chain j residue 62 HIS Chi-restraints excluded: chain j residue 63 SER Chi-restraints excluded: chain j residue 71 ILE Chi-restraints excluded: chain j residue 113 PHE Chi-restraints excluded: chain j residue 118 ARG Chi-restraints excluded: chain j residue 165 ILE Chi-restraints excluded: chain j residue 186 THR Chi-restraints excluded: chain j residue 189 ILE Chi-restraints excluded: chain j residue 198 VAL Chi-restraints excluded: chain j residue 219 TRP Chi-restraints excluded: chain j residue 221 LEU Chi-restraints excluded: chain j residue 268 ASP Chi-restraints excluded: chain j residue 305 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 706 random chunks: chunk 444 optimal weight: 0.5980 chunk 596 optimal weight: 0.8980 chunk 171 optimal weight: 3.9990 chunk 516 optimal weight: 1.9990 chunk 82 optimal weight: 1.9990 chunk 155 optimal weight: 1.9990 chunk 560 optimal weight: 0.9990 chunk 234 optimal weight: 8.9990 chunk 576 optimal weight: 3.9990 chunk 71 optimal weight: 1.9990 chunk 103 optimal weight: 1.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 681 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 76 GLN ** H 126 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 83 ASN K 148 ASN ** K 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 113 GLN S 31 ASN Y 15 ASN ** Y 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 49 HIS j 237 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3622 r_free = 0.3622 target = 0.125629 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3249 r_free = 0.3249 target = 0.100147 restraints weight = 135332.778| |-----------------------------------------------------------------------------| r_work (start): 0.3227 rms_B_bonded: 1.47 r_work: 0.3133 rms_B_bonded: 2.10 restraints_weight: 0.5000 r_work: 0.3021 rms_B_bonded: 3.61 restraints_weight: 0.2500 r_work (final): 0.3021 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7960 moved from start: 0.3160 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 86093 Z= 0.327 Angle : 0.646 13.910 124517 Z= 0.326 Chirality : 0.042 0.332 15341 Planarity : 0.005 0.089 9366 Dihedral : 22.674 178.377 33176 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 11.00 Ramachandran Plot: Outliers : 0.07 % Allowed : 5.54 % Favored : 94.39 % Rotamer: Outliers : 4.42 % Allowed : 23.80 % Favored : 71.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.36 % Cis-general : 0.06 % Twisted Proline : 0.00 % 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: -0.46 (0.11), residues: 5434 helix: 0.84 (0.13), residues: 1679 sheet: 0.08 (0.16), residues: 1005 loop : -1.18 (0.12), residues: 2750 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP j 219 HIS 0.010 0.001 HIS I 9 PHE 0.030 0.002 PHE 1 997 TYR 0.033 0.002 TYR Q 17 ARG 0.020 0.001 ARG T 86 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 36071.05 seconds wall clock time: 624 minutes 31.99 seconds (37471.99 seconds total)