Starting phenix.real_space_refine on Sun Mar 10 20:25:49 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sc7_25028/03_2024/7sc7_25028_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sc7_25028/03_2024/7sc7_25028.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sc7_25028/03_2024/7sc7_25028.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sc7_25028/03_2024/7sc7_25028.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sc7_25028/03_2024/7sc7_25028_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7sc7_25028/03_2024/7sc7_25028_updated.pdb" } resolution = 2.8 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= 0.045 sd= 0.159 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: 4 Type Number sf(0) Gaussians S 566 5.16 5 C 68114 2.51 5 N 18268 2.21 5 O 20982 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "AA PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AC GLU 41": "OE1" <-> "OE2" Residue "AC GLU 135": "OE1" <-> "OE2" Residue "AC TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AD GLU 135": "OE1" <-> "OE2" Residue "AE TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AH ASP 154": "OD1" <-> "OD2" Residue "AJ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AK PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AL GLU 135": "OE1" <-> "OE2" Residue "AL TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AN GLU 135": "OE1" <-> "OE2" Residue "AN GLU 148": "OE1" <-> "OE2" Residue "AR GLU 14": "OE1" <-> "OE2" Residue "AR TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AS GLU 54": "OE1" <-> "OE2" Residue "AU GLU 54": "OE1" <-> "OE2" Residue "AU TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AV TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AW TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 290": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD TYR 329": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD TYR 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 534": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 691": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD PHE 777": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BD TYR 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BG PHE 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ PHE 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BJ GLU 135": "OE1" <-> "OE2" Residue "BK GLU 135": "OE1" <-> "OE2" Residue "BO GLU 135": "OE1" <-> "OE2" Residue "BP TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BQ TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BS GLU 54": "OE1" <-> "OE2" Residue "BS TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW ASP 12": "OD1" <-> "OD2" Residue "BW ASP 24": "OD1" <-> "OD2" Residue "CB TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB GLU 135": "OE1" <-> "OE2" Residue "CC GLU 135": "OE1" <-> "OE2" Residue "CE GLU 54": "OE1" <-> "OE2" Residue "CF TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CF GLU 135": "OE1" <-> "OE2" Residue "CG TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CG GLU 135": "OE1" <-> "OE2" Residue "CJ PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CJ TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL GLU 218": "OE1" <-> "OE2" Residue "CL TYR 298": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL TYR 329": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL PHE 513": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL GLU 637": "OE1" <-> "OE2" Residue "CL PHE 691": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL PHE 747": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL TYR 792": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CL PHE 866": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CN PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CP GLU 41": "OE1" <-> "OE2" Residue "CP TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CQ TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CQ TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CQ TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CS ASP 86": "OD1" <-> "OD2" Residue "CS TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CT TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CX PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CY PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DD PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DG ASP 24": "OD1" <-> "OD2" Residue "DH TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DH ASP 86": "OD1" <-> "OD2" Residue "DJ TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DK TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DL GLU 54": "OE1" <-> "OE2" Residue "DL TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DO GLU 54": "OE1" <-> "OE2" Residue "DP ASP 86": "OD1" <-> "OD2" Residue "DQ TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DR TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DR TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DS TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DS TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DU TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DV PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 107930 Number of models: 1 Model: "" Number of chains: 156 Chain: "AA" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AB" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AC" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AD" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AE" Number of atoms: 1254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1254 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 152} Chain: "AF" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AH" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AI" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AJ" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AK" Number of atoms: 1322 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 1322 Classifications: {'peptide': 169} Link IDs: {'PTRANS': 5, 'TRANS': 163} Chain: "AL" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AN" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AO" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AP" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AQ" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AR" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AS" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AU" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AV" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AW" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AX" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "AY" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "AZ" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "BA" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 546 Classifications: {'peptide': 67} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 63} Chain: "BB" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 546 Classifications: {'peptide': 67} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 63} Chain: "BD" Number of atoms: 6761 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6761 Classifications: {'peptide': 850} Link IDs: {'PCIS': 1, 'PTRANS': 47, 'TRANS': 801} Chain breaks: 1 Chain: "BF" Number of atoms: 451 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 451 Classifications: {'peptide': 57} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 51} Chain: "BG" Number of atoms: 277 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 277 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 4, 'TRANS': 31} Chain: "BH" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "BI" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "BJ" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "BK" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "BL" Number of atoms: 1254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1254 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 152} Chain: "BM" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "BO" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "BP" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "BQ" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "BR" Number of atoms: 1322 Number of conformers: 1 Conformer: "" Number of residues, atoms: 169, 1322 Classifications: {'peptide': 169} Link IDs: {'PTRANS': 5, 'TRANS': 163} Chain: "BS" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "BU" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "BV" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "BW" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "BX" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "BY" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "BZ" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "CB" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "CC" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "CD" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "CE" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "CF" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "CG" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "CI" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 546 Classifications: {'peptide': 67} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 63} Chain: "CJ" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 546 Classifications: {'peptide': 67} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 63} Chain: "CL" Number of atoms: 6761 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6761 Classifications: {'peptide': 850} Link IDs: {'PCIS': 1, 'PTRANS': 47, 'TRANS': 801} Chain breaks: 1 Chain: "CN" Number of atoms: 451 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 451 Classifications: {'peptide': 57} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 51} Chain: "CO" Number of atoms: 277 Number of conformers: 1 Conformer: "" Number of residues, atoms: 36, 277 Classifications: {'peptide': 36} Link IDs: {'PTRANS': 4, 'TRANS': 31} Chain: "CP" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "CQ" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "CR" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "CS" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "CT" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "CU" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "CW" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "CX" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "CY" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "CZ" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "DA" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "DB" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "DD" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 546 Classifications: {'peptide': 67} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 63} Chain: "DE" Number of atoms: 426 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 426 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 5, 'TRANS': 48} Chain: "DF" Number of atoms: 426 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 426 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 5, 'TRANS': 48} Chain: "DG" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "DH" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "DI" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "DJ" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "DK" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "DL" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "DN" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "DO" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "DP" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "DQ" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "DR" Number of atoms: 1210 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1210 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 154} Chain: "DS" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1206 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Chain: "DU" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 546 Classifications: {'peptide': 67} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 63} Chain: "DV" Number of atoms: 426 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 426 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 5, 'TRANS': 48} Chain: "DW" Number of atoms: 426 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 426 Classifications: {'peptide': 54} Link IDs: {'PTRANS': 5, 'TRANS': 48} Chain: "AA" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AB" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AC" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AD" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AE" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AH" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AI" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AJ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AK" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AL" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AN" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AO" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AP" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AQ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AR" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AU" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AV" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AW" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AX" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AY" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "AZ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BA" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BD" Number of atoms: 86 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 86 Unusual residues: {'CYC': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "BH" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BI" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BJ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BK" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BL" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BO" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BP" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BQ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BR" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BS" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BU" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BV" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BW" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BX" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "BY" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CB" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CC" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CD" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CE" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CF" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CG" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CI" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CL" Number of atoms: 86 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 86 Unusual residues: {'CYC': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "CP" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CQ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CR" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CS" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CT" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CU" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CW" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CX" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CY" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "CZ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DA" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DB" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DG" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DH" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DI" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DJ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DK" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DL" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DN" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DO" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DP" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DQ" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DR" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "DS" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Time building chain proxies: 39.40, per 1000 atoms: 0.37 Number of scatterers: 107930 At special positions: 0 Unit cell: (147, 224.7, 235.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 566 16.00 O 20982 8.00 N 18268 7.00 C 68114 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=71, symmetry=0 Number of additional bonds: simple=71, symmetry=0 Coordination: Other bonds: Time building additional restraints: 30.42 Conformation dependent library (CDL) restraints added in 14.0 seconds 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25332 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 715 helices and 14 sheets defined 81.7% alpha, 1.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 25.41 Creating SS restraints... Processing helix chain 'AA' and resid 2 through 15 Processing helix chain 'AA' and resid 19 through 44 removed outlier: 4.175A pdb=" N ALAAA 34 " --> pdb=" O VALAA 30 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N ALAAA 35 " --> pdb=" O THRAA 31 " (cutoff:3.500A) Processing helix chain 'AA' and resid 46 through 63 removed outlier: 4.018A pdb=" N VALAA 51 " --> pdb=" O ARGAA 47 " (cutoff:3.500A) Proline residue: AA 63 - end of helix Processing helix chain 'AA' and resid 74 through 99 Processing helix chain 'AA' and resid 101 through 108 Processing helix chain 'AA' and resid 111 through 120 Processing helix chain 'AA' and resid 122 through 141 Processing helix chain 'AA' and resid 143 through 161 removed outlier: 3.974A pdb=" N ALAAA 151 " --> pdb=" O ALAAA 147 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N TYRAA 152 " --> pdb=" O GLUAA 148 " (cutoff:3.500A) Processing helix chain 'AC' and resid 2 through 15 Processing helix chain 'AC' and resid 19 through 44 removed outlier: 4.230A pdb=" N ALAAC 34 " --> pdb=" O VALAC 30 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N ALAAC 35 " --> pdb=" O THRAC 31 " (cutoff:3.500A) Processing helix chain 'AC' and resid 46 through 63 removed outlier: 3.791A pdb=" N ILEAC 50 " --> pdb=" O SERAC 46 " (cutoff:3.500A) Proline residue: AC 63 - end of helix Processing helix chain 'AC' and resid 74 through 99 removed outlier: 4.671A pdb=" N THRAC 78 " --> pdb=" O GLYAC 74 " (cutoff:3.500A) Processing helix chain 'AC' and resid 101 through 108 Processing helix chain 'AC' and resid 111 through 120 Processing helix chain 'AC' and resid 122 through 141 Processing helix chain 'AC' and resid 143 through 161 removed outlier: 4.886A pdb=" N GLUAC 148 " --> pdb=" O ASPAC 144 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ALAAC 149 " --> pdb=" O ASPAC 145 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N TYRAC 152 " --> pdb=" O GLUAC 148 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N PHEAC 155 " --> pdb=" O ALAAC 151 " (cutoff:3.500A) Processing helix chain 'AH' and resid 2 through 15 Processing helix chain 'AH' and resid 19 through 44 removed outlier: 4.448A pdb=" N ARGAH 25 " --> pdb=" O GLYAH 21 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N GLYAH 33 " --> pdb=" O PHEAH 29 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N ALAAH 34 " --> pdb=" O VALAH 30 " (cutoff:3.500A) removed outlier: 6.497A pdb=" N ALAAH 35 " --> pdb=" O THRAH 31 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ARGAH 36 " --> pdb=" O GLYAH 32 " (cutoff:3.500A) Processing helix chain 'AH' and resid 46 through 63 removed outlier: 3.973A pdb=" N VALAH 51 " --> pdb=" O ARGAH 47 " (cutoff:3.500A) Proline residue: AH 63 - end of helix Processing helix chain 'AH' and resid 74 through 99 Processing helix chain 'AH' and resid 101 through 108 Processing helix chain 'AH' and resid 111 through 120 Processing helix chain 'AH' and resid 122 through 141 Processing helix chain 'AH' and resid 143 through 161 removed outlier: 3.863A pdb=" N TYRAH 152 " --> pdb=" O GLUAH 148 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 2 through 15 removed outlier: 3.859A pdb=" N GLUAJ 14 " --> pdb=" O ASNAJ 10 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 19 through 44 removed outlier: 4.432A pdb=" N ALAAJ 34 " --> pdb=" O VALAJ 30 " (cutoff:3.500A) removed outlier: 4.971A pdb=" N ALAAJ 35 " --> pdb=" O THRAJ 31 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 46 through 63 removed outlier: 3.516A pdb=" N VALAJ 51 " --> pdb=" O ARGAJ 47 " (cutoff:3.500A) Proline residue: AJ 63 - end of helix Processing helix chain 'AJ' and resid 74 through 99 Processing helix chain 'AJ' and resid 101 through 108 Processing helix chain 'AJ' and resid 111 through 120 Processing helix chain 'AJ' and resid 122 through 141 removed outlier: 3.503A pdb=" N LEUAJ 140 " --> pdb=" O VALAJ 136 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N METAJ 141 " --> pdb=" O ALAAJ 137 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 143 through 161 removed outlier: 3.872A pdb=" N TYRAJ 152 " --> pdb=" O GLUAJ 148 " (cutoff:3.500A) Processing helix chain 'AN' and resid 2 through 15 Processing helix chain 'AN' and resid 19 through 44 removed outlier: 5.172A pdb=" N ALAAN 34 " --> pdb=" O VALAN 30 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N ALAAN 35 " --> pdb=" O THRAN 31 " (cutoff:3.500A) Processing helix chain 'AN' and resid 46 through 63 removed outlier: 4.151A pdb=" N VALAN 51 " --> pdb=" O ARGAN 47 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N LYSAN 52 " --> pdb=" O GLUAN 48 " (cutoff:3.500A) Proline residue: AN 63 - end of helix Processing helix chain 'AN' and resid 74 through 99 Processing helix chain 'AN' and resid 101 through 108 removed outlier: 3.990A pdb=" N ILEAN 107 " --> pdb=" O PROAN 103 " (cutoff:3.500A) Processing helix chain 'AN' and resid 111 through 120 removed outlier: 3.928A pdb=" N SERAN 118 " --> pdb=" O GLUAN 114 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LEUAN 119 " --> pdb=" O METAN 115 " (cutoff:3.500A) Processing helix chain 'AN' and resid 122 through 141 Processing helix chain 'AN' and resid 143 through 161 removed outlier: 3.770A pdb=" N TYRAN 152 " --> pdb=" O GLUAN 148 " (cutoff:3.500A) Processing helix chain 'AP' and resid 2 through 15 Processing helix chain 'AP' and resid 19 through 44 removed outlier: 5.023A pdb=" N ALAAP 34 " --> pdb=" O VALAP 30 " (cutoff:3.500A) removed outlier: 5.709A pdb=" N ALAAP 35 " --> pdb=" O THRAP 31 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARGAP 36 " --> pdb=" O GLYAP 32 " (cutoff:3.500A) Processing helix chain 'AP' and resid 46 through 63 removed outlier: 3.535A pdb=" N VALAP 51 " --> pdb=" O ARGAP 47 " (cutoff:3.500A) Proline residue: AP 63 - end of helix Processing helix chain 'AP' and resid 74 through 99 Processing helix chain 'AP' and resid 101 through 108 Processing helix chain 'AP' and resid 111 through 120 Processing helix chain 'AP' and resid 122 through 141 Processing helix chain 'AP' and resid 143 through 161 removed outlier: 3.725A pdb=" N ALAAP 151 " --> pdb=" O ALAAP 147 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N TYRAP 152 " --> pdb=" O GLUAP 148 " (cutoff:3.500A) Processing helix chain 'AR' and resid 2 through 15 Processing helix chain 'AR' and resid 19 through 44 removed outlier: 5.176A pdb=" N ALAAR 34 " --> pdb=" O VALAR 30 " (cutoff:3.500A) removed outlier: 5.938A pdb=" N ALAAR 35 " --> pdb=" O THRAR 31 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ARGAR 36 " --> pdb=" O GLYAR 32 " (cutoff:3.500A) Processing helix chain 'AR' and resid 46 through 63 removed outlier: 3.588A pdb=" N ILEAR 50 " --> pdb=" O SERAR 46 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VALAR 51 " --> pdb=" O ARGAR 47 " (cutoff:3.500A) Proline residue: AR 63 - end of helix Processing helix chain 'AR' and resid 74 through 99 Processing helix chain 'AR' and resid 101 through 108 Processing helix chain 'AR' and resid 111 through 120 Processing helix chain 'AR' and resid 122 through 141 Processing helix chain 'AR' and resid 143 through 161 removed outlier: 4.296A pdb=" N ALAAR 151 " --> pdb=" O ALAAR 147 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N TYRAR 152 " --> pdb=" O GLUAR 148 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N PHEAR 153 " --> pdb=" O ALAAR 149 " (cutoff:3.500A) Processing helix chain 'AV' and resid 2 through 15 Processing helix chain 'AV' and resid 19 through 44 removed outlier: 5.482A pdb=" N ALAAV 34 " --> pdb=" O VALAV 30 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N ALAAV 35 " --> pdb=" O THRAV 31 " (cutoff:3.500A) Processing helix chain 'AV' and resid 46 through 63 removed outlier: 3.677A pdb=" N ILEAV 50 " --> pdb=" O SERAV 46 " (cutoff:3.500A) Proline residue: AV 63 - end of helix Processing helix chain 'AV' and resid 74 through 99 Processing helix chain 'AV' and resid 101 through 108 Processing helix chain 'AV' and resid 111 through 120 Processing helix chain 'AV' and resid 122 through 141 Processing helix chain 'AV' and resid 143 through 161 removed outlier: 4.054A pdb=" N GLUAV 148 " --> pdb=" O ASPAV 144 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N TYRAV 152 " --> pdb=" O GLUAV 148 " (cutoff:3.500A) Processing helix chain 'AX' and resid 2 through 15 Processing helix chain 'AX' and resid 19 through 44 removed outlier: 4.704A pdb=" N ALAAX 34 " --> pdb=" O VALAX 30 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N ALAAX 35 " --> pdb=" O THRAX 31 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ALAAX 40 " --> pdb=" O ARGAX 36 " (cutoff:3.500A) Processing helix chain 'AX' and resid 46 through 63 removed outlier: 3.850A pdb=" N ILEAX 50 " --> pdb=" O SERAX 46 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VALAX 51 " --> pdb=" O ARGAX 47 " (cutoff:3.500A) Proline residue: AX 63 - end of helix Processing helix chain 'AX' and resid 74 through 99 Processing helix chain 'AX' and resid 101 through 108 Processing helix chain 'AX' and resid 111 through 120 Processing helix chain 'AX' and resid 122 through 141 Processing helix chain 'AX' and resid 143 through 161 removed outlier: 3.645A pdb=" N ALAAX 151 " --> pdb=" O ALAAX 147 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N TYRAX 152 " --> pdb=" O GLUAX 148 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 2 through 15 Processing helix chain 'AZ' and resid 19 through 44 removed outlier: 4.349A pdb=" N ALAAZ 34 " --> pdb=" O VALAZ 30 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ALAAZ 35 " --> pdb=" O THRAZ 31 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 46 through 63 removed outlier: 3.525A pdb=" N VALAZ 51 " --> pdb=" O ARGAZ 47 " (cutoff:3.500A) Proline residue: AZ 63 - end of helix Processing helix chain 'AZ' and resid 74 through 99 Processing helix chain 'AZ' and resid 101 through 108 Processing helix chain 'AZ' and resid 111 through 120 Processing helix chain 'AZ' and resid 122 through 141 Processing helix chain 'AZ' and resid 143 through 161 removed outlier: 3.771A pdb=" N ALAAZ 151 " --> pdb=" O ALAAZ 147 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N TYRAZ 152 " --> pdb=" O GLUAZ 148 " (cutoff:3.500A) Processing helix chain 'BH' and resid 2 through 15 Processing helix chain 'BH' and resid 19 through 44 removed outlier: 4.393A pdb=" N ALABH 34 " --> pdb=" O VALBH 30 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ALABH 35 " --> pdb=" O THRBH 31 " (cutoff:3.500A) Processing helix chain 'BH' and resid 46 through 63 removed outlier: 3.981A pdb=" N VALBH 51 " --> pdb=" O ARGBH 47 " (cutoff:3.500A) Proline residue: BH 63 - end of helix Processing helix chain 'BH' and resid 74 through 99 Processing helix chain 'BH' and resid 101 through 108 Processing helix chain 'BH' and resid 111 through 120 Processing helix chain 'BH' and resid 122 through 141 Processing helix chain 'BH' and resid 143 through 161 removed outlier: 3.699A pdb=" N ALABH 151 " --> pdb=" O ALABH 147 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N TYRBH 152 " --> pdb=" O GLUBH 148 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 2 through 15 Processing helix chain 'BJ' and resid 19 through 44 removed outlier: 4.360A pdb=" N ALABJ 34 " --> pdb=" O VALBJ 30 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N ALABJ 35 " --> pdb=" O THRBJ 31 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 46 through 63 removed outlier: 3.828A pdb=" N ILEBJ 50 " --> pdb=" O SERBJ 46 " (cutoff:3.500A) Proline residue: BJ 63 - end of helix Processing helix chain 'BJ' and resid 74 through 99 removed outlier: 4.652A pdb=" N THRBJ 78 " --> pdb=" O GLYBJ 74 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 101 through 108 Processing helix chain 'BJ' and resid 111 through 120 Processing helix chain 'BJ' and resid 122 through 141 Processing helix chain 'BJ' and resid 143 through 161 removed outlier: 4.108A pdb=" N ALABJ 147 " --> pdb=" O SERBJ 143 " (cutoff:3.500A) removed outlier: 5.934A pdb=" N GLUBJ 148 " --> pdb=" O ASPBJ 144 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N ALABJ 149 " --> pdb=" O ASPBJ 145 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N PHEBJ 155 " --> pdb=" O ALABJ 151 " (cutoff:3.500A) Processing helix chain 'BO' and resid 2 through 15 Processing helix chain 'BO' and resid 19 through 44 removed outlier: 4.414A pdb=" N ARGBO 25 " --> pdb=" O GLYBO 21 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLYBO 33 " --> pdb=" O PHEBO 29 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ALABO 34 " --> pdb=" O VALBO 30 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N ALABO 35 " --> pdb=" O THRBO 31 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ARGBO 36 " --> pdb=" O GLYBO 32 " (cutoff:3.500A) Processing helix chain 'BO' and resid 46 through 63 removed outlier: 3.544A pdb=" N ILEBO 50 " --> pdb=" O SERBO 46 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VALBO 51 " --> pdb=" O ARGBO 47 " (cutoff:3.500A) Proline residue: BO 63 - end of helix Processing helix chain 'BO' and resid 74 through 99 Processing helix chain 'BO' and resid 101 through 108 Processing helix chain 'BO' and resid 111 through 120 Processing helix chain 'BO' and resid 122 through 141 Processing helix chain 'BO' and resid 143 through 161 removed outlier: 3.951A pdb=" N TYRBO 152 " --> pdb=" O GLUBO 148 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 2 through 15 removed outlier: 3.675A pdb=" N GLUBQ 14 " --> pdb=" O ASNBQ 10 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 19 through 44 removed outlier: 4.514A pdb=" N ALABQ 34 " --> pdb=" O VALBQ 30 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N ALABQ 35 " --> pdb=" O THRBQ 31 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 46 through 63 removed outlier: 3.562A pdb=" N VALBQ 51 " --> pdb=" O ARGBQ 47 " (cutoff:3.500A) Proline residue: BQ 63 - end of helix Processing helix chain 'BQ' and resid 74 through 99 Processing helix chain 'BQ' and resid 101 through 108 Processing helix chain 'BQ' and resid 111 through 120 Processing helix chain 'BQ' and resid 122 through 141 removed outlier: 3.613A pdb=" N METBQ 141 " --> pdb=" O ALABQ 137 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 143 through 161 removed outlier: 3.903A pdb=" N TYRBQ 152 " --> pdb=" O GLUBQ 148 " (cutoff:3.500A) Processing helix chain 'BU' and resid 2 through 15 Processing helix chain 'BU' and resid 19 through 44 removed outlier: 5.267A pdb=" N ALABU 34 " --> pdb=" O VALBU 30 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N ALABU 35 " --> pdb=" O THRBU 31 " (cutoff:3.500A) Processing helix chain 'BU' and resid 46 through 63 removed outlier: 3.885A pdb=" N VALBU 51 " --> pdb=" O ARGBU 47 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYSBU 52 " --> pdb=" O GLUBU 48 " (cutoff:3.500A) Proline residue: BU 63 - end of helix Processing helix chain 'BU' and resid 74 through 99 Processing helix chain 'BU' and resid 101 through 108 removed outlier: 3.791A pdb=" N ILEBU 107 " --> pdb=" O PROBU 103 " (cutoff:3.500A) Processing helix chain 'BU' and resid 111 through 120 Processing helix chain 'BU' and resid 122 through 141 Processing helix chain 'BU' and resid 143 through 161 removed outlier: 3.925A pdb=" N TYRBU 152 " --> pdb=" O GLUBU 148 " (cutoff:3.500A) Processing helix chain 'BW' and resid 2 through 15 Processing helix chain 'BW' and resid 19 through 44 removed outlier: 4.958A pdb=" N ALABW 34 " --> pdb=" O VALBW 30 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N ALABW 35 " --> pdb=" O THRBW 31 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ARGBW 36 " --> pdb=" O GLYBW 32 " (cutoff:3.500A) Processing helix chain 'BW' and resid 46 through 63 Proline residue: BW 63 - end of helix Processing helix chain 'BW' and resid 74 through 99 Processing helix chain 'BW' and resid 101 through 108 Processing helix chain 'BW' and resid 111 through 120 Processing helix chain 'BW' and resid 122 through 141 Processing helix chain 'BW' and resid 143 through 161 removed outlier: 3.869A pdb=" N ALABW 151 " --> pdb=" O ALABW 147 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N TYRBW 152 " --> pdb=" O GLUBW 148 " (cutoff:3.500A) Processing helix chain 'BY' and resid 2 through 15 removed outlier: 3.819A pdb=" N GLUBY 14 " --> pdb=" O ASNBY 10 " (cutoff:3.500A) Processing helix chain 'BY' and resid 19 through 44 removed outlier: 5.270A pdb=" N ALABY 34 " --> pdb=" O VALBY 30 " (cutoff:3.500A) removed outlier: 5.272A pdb=" N ALABY 35 " --> pdb=" O THRBY 31 " (cutoff:3.500A) Processing helix chain 'BY' and resid 46 through 63 removed outlier: 3.759A pdb=" N VALBY 51 " --> pdb=" O ARGBY 47 " (cutoff:3.500A) Proline residue: BY 63 - end of helix Processing helix chain 'BY' and resid 74 through 99 Processing helix chain 'BY' and resid 101 through 108 Processing helix chain 'BY' and resid 111 through 120 Processing helix chain 'BY' and resid 122 through 141 Processing helix chain 'BY' and resid 143 through 161 removed outlier: 4.561A pdb=" N ALABY 151 " --> pdb=" O ALABY 147 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N TYRBY 152 " --> pdb=" O GLUBY 148 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N PHEBY 153 " --> pdb=" O ALABY 149 " (cutoff:3.500A) Processing helix chain 'CB' and resid 2 through 15 Processing helix chain 'CB' and resid 19 through 44 removed outlier: 4.477A pdb=" N ALACB 34 " --> pdb=" O VALCB 30 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ALACB 35 " --> pdb=" O THRCB 31 " (cutoff:3.500A) Processing helix chain 'CB' and resid 46 through 63 Proline residue: CB 63 - end of helix Processing helix chain 'CB' and resid 74 through 99 Processing helix chain 'CB' and resid 101 through 108 Processing helix chain 'CB' and resid 111 through 120 Processing helix chain 'CB' and resid 122 through 141 Processing helix chain 'CB' and resid 143 through 161 removed outlier: 3.831A pdb=" N ALACB 151 " --> pdb=" O ALACB 147 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N TYRCB 152 " --> pdb=" O GLUCB 148 " (cutoff:3.500A) Processing helix chain 'CD' and resid 2 through 15 Processing helix chain 'CD' and resid 19 through 44 removed outlier: 5.666A pdb=" N ALACD 34 " --> pdb=" O VALCD 30 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N ALACD 35 " --> pdb=" O THRCD 31 " (cutoff:3.500A) Processing helix chain 'CD' and resid 46 through 63 removed outlier: 3.603A pdb=" N ILECD 50 " --> pdb=" O SERCD 46 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VALCD 51 " --> pdb=" O ARGCD 47 " (cutoff:3.500A) Proline residue: CD 63 - end of helix Processing helix chain 'CD' and resid 74 through 99 Processing helix chain 'CD' and resid 101 through 108 Processing helix chain 'CD' and resid 111 through 120 Processing helix chain 'CD' and resid 122 through 141 Processing helix chain 'CD' and resid 143 through 161 removed outlier: 3.936A pdb=" N ALACD 147 " --> pdb=" O SERCD 143 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N GLUCD 148 " --> pdb=" O ASPCD 144 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYRCD 152 " --> pdb=" O GLUCD 148 " (cutoff:3.500A) Processing helix chain 'CF' and resid 2 through 15 Processing helix chain 'CF' and resid 19 through 44 removed outlier: 5.007A pdb=" N ALACF 34 " --> pdb=" O VALCF 30 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N ALACF 35 " --> pdb=" O THRCF 31 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILECF 39 " --> pdb=" O ALACF 35 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ALACF 40 " --> pdb=" O ARGCF 36 " (cutoff:3.500A) Processing helix chain 'CF' and resid 46 through 63 removed outlier: 3.784A pdb=" N ILECF 50 " --> pdb=" O SERCF 46 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N VALCF 51 " --> pdb=" O ARGCF 47 " (cutoff:3.500A) Proline residue: CF 63 - end of helix Processing helix chain 'CF' and resid 74 through 99 Processing helix chain 'CF' and resid 101 through 108 Processing helix chain 'CF' and resid 111 through 120 Processing helix chain 'CF' and resid 122 through 141 Processing helix chain 'CF' and resid 143 through 161 removed outlier: 4.124A pdb=" N TYRCF 152 " --> pdb=" O GLUCF 148 " (cutoff:3.500A) Processing helix chain 'CP' and resid 2 through 15 Processing helix chain 'CP' and resid 19 through 44 removed outlier: 5.130A pdb=" N ALACP 34 " --> pdb=" O VALCP 30 " (cutoff:3.500A) removed outlier: 5.220A pdb=" N ALACP 35 " --> pdb=" O THRCP 31 " (cutoff:3.500A) Processing helix chain 'CP' and resid 46 through 63 removed outlier: 3.534A pdb=" N ILECP 50 " --> pdb=" O SERCP 46 " (cutoff:3.500A) Proline residue: CP 63 - end of helix Processing helix chain 'CP' and resid 74 through 99 removed outlier: 3.711A pdb=" N CYSCP 81 " --> pdb=" O METCP 77 " (cutoff:3.500A) Processing helix chain 'CP' and resid 101 through 108 Processing helix chain 'CP' and resid 111 through 120 Processing helix chain 'CP' and resid 122 through 141 Processing helix chain 'CP' and resid 143 through 161 removed outlier: 3.918A pdb=" N ALACP 147 " --> pdb=" O SERCP 143 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N GLUCP 148 " --> pdb=" O ASPCP 144 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYRCP 152 " --> pdb=" O GLUCP 148 " (cutoff:3.500A) Processing helix chain 'CT' and resid 2 through 15 Processing helix chain 'CT' and resid 19 through 44 removed outlier: 4.867A pdb=" N ALACT 34 " --> pdb=" O VALCT 30 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N ALACT 35 " --> pdb=" O THRCT 31 " (cutoff:3.500A) Processing helix chain 'CT' and resid 46 through 63 Proline residue: CT 63 - end of helix Processing helix chain 'CT' and resid 74 through 99 Processing helix chain 'CT' and resid 101 through 108 Processing helix chain 'CT' and resid 111 through 120 Processing helix chain 'CT' and resid 122 through 141 Processing helix chain 'CT' and resid 143 through 161 removed outlier: 3.818A pdb=" N ALACT 151 " --> pdb=" O ALACT 147 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N TYRCT 152 " --> pdb=" O GLUCT 148 " (cutoff:3.500A) Processing helix chain 'CY' and resid 2 through 15 Processing helix chain 'CY' and resid 19 through 44 removed outlier: 6.165A pdb=" N ALACY 34 " --> pdb=" O VALCY 30 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N ALACY 35 " --> pdb=" O THRCY 31 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ARGCY 36 " --> pdb=" O GLYCY 32 " (cutoff:3.500A) Processing helix chain 'CY' and resid 46 through 63 Proline residue: CY 63 - end of helix Processing helix chain 'CY' and resid 74 through 99 Processing helix chain 'CY' and resid 101 through 108 Processing helix chain 'CY' and resid 111 through 120 Processing helix chain 'CY' and resid 122 through 141 Processing helix chain 'CY' and resid 143 through 161 removed outlier: 4.069A pdb=" N TYRCY 152 " --> pdb=" O GLUCY 148 " (cutoff:3.500A) Processing helix chain 'DA' and resid 2 through 15 Processing helix chain 'DA' and resid 19 through 44 removed outlier: 4.503A pdb=" N ALADA 34 " --> pdb=" O VALDA 30 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ALADA 35 " --> pdb=" O THRDA 31 " (cutoff:3.500A) Processing helix chain 'DA' and resid 46 through 63 Proline residue: DA 63 - end of helix Processing helix chain 'DA' and resid 74 through 99 Processing helix chain 'DA' and resid 101 through 108 Processing helix chain 'DA' and resid 111 through 120 Processing helix chain 'DA' and resid 122 through 141 Processing helix chain 'DA' and resid 143 through 161 removed outlier: 4.025A pdb=" N TYRDA 152 " --> pdb=" O GLUDA 148 " (cutoff:3.500A) Processing helix chain 'DG' and resid 2 through 15 Processing helix chain 'DG' and resid 19 through 44 removed outlier: 6.070A pdb=" N ALADG 34 " --> pdb=" O VALDG 30 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N ALADG 35 " --> pdb=" O THRDG 31 " (cutoff:3.500A) Processing helix chain 'DG' and resid 46 through 63 removed outlier: 3.716A pdb=" N ILEDG 50 " --> pdb=" O SERDG 46 " (cutoff:3.500A) Proline residue: DG 63 - end of helix Processing helix chain 'DG' and resid 74 through 99 Processing helix chain 'DG' and resid 101 through 108 Processing helix chain 'DG' and resid 111 through 120 Processing helix chain 'DG' and resid 122 through 141 Processing helix chain 'DG' and resid 143 through 161 removed outlier: 3.810A pdb=" N GLUDG 148 " --> pdb=" O ASPDG 144 " (cutoff:3.500A) Processing helix chain 'DK' and resid 2 through 15 Processing helix chain 'DK' and resid 19 through 44 removed outlier: 4.790A pdb=" N ALADK 34 " --> pdb=" O VALDK 30 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N ALADK 35 " --> pdb=" O THRDK 31 " (cutoff:3.500A) Processing helix chain 'DK' and resid 46 through 63 Proline residue: DK 63 - end of helix Processing helix chain 'DK' and resid 74 through 99 Processing helix chain 'DK' and resid 101 through 108 Processing helix chain 'DK' and resid 111 through 120 Processing helix chain 'DK' and resid 122 through 141 Processing helix chain 'DK' and resid 143 through 161 removed outlier: 3.855A pdb=" N ALADK 151 " --> pdb=" O ALADK 147 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N TYRDK 152 " --> pdb=" O GLUDK 148 " (cutoff:3.500A) Processing helix chain 'DP' and resid 2 through 15 Processing helix chain 'DP' and resid 19 through 44 removed outlier: 5.627A pdb=" N ALADP 34 " --> pdb=" O VALDP 30 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N ALADP 35 " --> pdb=" O THRDP 31 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ARGDP 36 " --> pdb=" O GLYDP 32 " (cutoff:3.500A) Processing helix chain 'DP' and resid 46 through 63 removed outlier: 3.906A pdb=" N ILEDP 50 " --> pdb=" O SERDP 46 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N VALDP 51 " --> pdb=" O ARGDP 47 " (cutoff:3.500A) Proline residue: DP 63 - end of helix Processing helix chain 'DP' and resid 74 through 99 Processing helix chain 'DP' and resid 101 through 108 Processing helix chain 'DP' and resid 111 through 120 Processing helix chain 'DP' and resid 122 through 141 Processing helix chain 'DP' and resid 143 through 161 removed outlier: 4.076A pdb=" N TYRDP 152 " --> pdb=" O GLUDP 148 " (cutoff:3.500A) Processing helix chain 'DR' and resid 2 through 15 Processing helix chain 'DR' and resid 19 through 44 removed outlier: 4.383A pdb=" N ALADR 34 " --> pdb=" O VALDR 30 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N ALADR 35 " --> pdb=" O THRDR 31 " (cutoff:3.500A) Processing helix chain 'DR' and resid 46 through 63 removed outlier: 3.527A pdb=" N VALDR 51 " --> pdb=" O ARGDR 47 " (cutoff:3.500A) Proline residue: DR 63 - end of helix Processing helix chain 'DR' and resid 74 through 99 Processing helix chain 'DR' and resid 101 through 108 Processing helix chain 'DR' and resid 111 through 120 Processing helix chain 'DR' and resid 122 through 141 Processing helix chain 'DR' and resid 143 through 161 removed outlier: 3.955A pdb=" N TYRDR 152 " --> pdb=" O GLUDR 148 " (cutoff:3.500A) Processing helix chain 'CR' and resid 2 through 15 Processing helix chain 'CR' and resid 19 through 33 removed outlier: 4.982A pdb=" N ARGCR 25 " --> pdb=" O GLYCR 21 " (cutoff:3.500A) Processing helix chain 'CR' and resid 34 through 47 Processing helix chain 'CR' and resid 48 through 63 Proline residue: CR 63 - end of helix Processing helix chain 'CR' and resid 74 through 99 removed outlier: 6.358A pdb=" N THRCR 78 " --> pdb=" O GLYCR 74 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALACR 79 " --> pdb=" O GLUCR 75 " (cutoff:3.500A) Processing helix chain 'CR' and resid 101 through 108 Processing helix chain 'CR' and resid 111 through 120 Processing helix chain 'CR' and resid 122 through 142 removed outlier: 4.775A pdb=" N SERCR 142 " --> pdb=" O SERCR 138 " (cutoff:3.500A) Processing helix chain 'CR' and resid 143 through 161 removed outlier: 4.024A pdb=" N TYRCR 152 " --> pdb=" O GLUCR 148 " (cutoff:3.500A) Processing helix chain 'CW' and resid 2 through 15 removed outlier: 3.629A pdb=" N GLUCW 14 " --> pdb=" O ASNCW 10 " (cutoff:3.500A) Processing helix chain 'CW' and resid 19 through 33 Processing helix chain 'CW' and resid 34 through 47 Processing helix chain 'CW' and resid 48 through 63 Proline residue: CW 63 - end of helix Processing helix chain 'CW' and resid 74 through 99 Processing helix chain 'CW' and resid 101 through 108 Processing helix chain 'CW' and resid 111 through 120 Processing helix chain 'CW' and resid 122 through 142 removed outlier: 5.727A pdb=" N SERCW 142 " --> pdb=" O SERCW 138 " (cutoff:3.500A) Processing helix chain 'CW' and resid 143 through 161 removed outlier: 3.717A pdb=" N TYRCW 152 " --> pdb=" O GLUCW 148 " (cutoff:3.500A) Processing helix chain 'DI' and resid 2 through 15 removed outlier: 3.765A pdb=" N GLUDI 14 " --> pdb=" O ASNDI 10 " (cutoff:3.500A) Processing helix chain 'DI' and resid 19 through 33 removed outlier: 4.658A pdb=" N ARGDI 25 " --> pdb=" O GLYDI 21 " (cutoff:3.500A) Processing helix chain 'DI' and resid 34 through 47 Processing helix chain 'DI' and resid 48 through 63 Proline residue: DI 63 - end of helix Processing helix chain 'DI' and resid 74 through 99 removed outlier: 6.328A pdb=" N THRDI 78 " --> pdb=" O GLYDI 74 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALADI 79 " --> pdb=" O GLUDI 75 " (cutoff:3.500A) Processing helix chain 'DI' and resid 101 through 108 Processing helix chain 'DI' and resid 111 through 120 Processing helix chain 'DI' and resid 122 through 142 removed outlier: 5.116A pdb=" N SERDI 142 " --> pdb=" O SERDI 138 " (cutoff:3.500A) Processing helix chain 'DI' and resid 143 through 161 removed outlier: 3.702A pdb=" N ALADI 151 " --> pdb=" O ALADI 147 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N TYRDI 152 " --> pdb=" O GLUDI 148 " (cutoff:3.500A) Processing helix chain 'DN' and resid 2 through 15 Processing helix chain 'DN' and resid 19 through 33 Processing helix chain 'DN' and resid 34 through 47 Processing helix chain 'DN' and resid 48 through 63 Proline residue: DN 63 - end of helix Processing helix chain 'DN' and resid 74 through 99 Processing helix chain 'DN' and resid 101 through 108 Processing helix chain 'DN' and resid 111 through 120 Processing helix chain 'DN' and resid 122 through 142 removed outlier: 5.644A pdb=" N SERDN 142 " --> pdb=" O SERDN 138 " (cutoff:3.500A) Processing helix chain 'DN' and resid 143 through 161 removed outlier: 3.579A pdb=" N ALADN 147 " --> pdb=" O SERDN 143 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N GLUDN 148 " --> pdb=" O ASPDN 144 " (cutoff:3.500A) Processing helix chain 'AB' and resid 3 through 16 removed outlier: 3.734A pdb=" N GLNAB 15 " --> pdb=" O SERAB 11 " (cutoff:3.500A) Processing helix chain 'AB' and resid 21 through 48 removed outlier: 5.089A pdb=" N LYSAB 26 " --> pdb=" O ALAAB 22 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N GLUAB 35 " --> pdb=" O PHEAB 31 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N LEUAB 36 " --> pdb=" O ALAAB 32 " (cutoff:3.500A) Processing helix chain 'AB' and resid 49 through 59 Processing helix chain 'AB' and resid 63 through 68 Proline residue: AB 68 - end of helix Processing helix chain 'AB' and resid 74 through 99 Processing helix chain 'AB' and resid 101 through 107 Processing helix chain 'AB' and resid 111 through 120 Processing helix chain 'AB' and resid 122 through 141 Processing helix chain 'AB' and resid 143 through 161 removed outlier: 3.728A pdb=" N TYRAB 152 " --> pdb=" O GLUAB 148 " (cutoff:3.500A) Processing helix chain 'AD' and resid 3 through 16 removed outlier: 4.927A pdb=" N GLNAD 15 " --> pdb=" O SERAD 11 " (cutoff:3.500A) Processing helix chain 'AD' and resid 21 through 48 removed outlier: 4.622A pdb=" N GLUAD 35 " --> pdb=" O PHEAD 31 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N LEUAD 36 " --> pdb=" O ALAAD 32 " (cutoff:3.500A) Processing helix chain 'AD' and resid 49 through 59 Processing helix chain 'AD' and resid 63 through 68 Proline residue: AD 68 - end of helix Processing helix chain 'AD' and resid 74 through 99 Processing helix chain 'AD' and resid 101 through 107 removed outlier: 4.258A pdb=" N ASPAD 105 " --> pdb=" O ALAAD 101 " (cutoff:3.500A) Processing helix chain 'AD' and resid 111 through 120 Processing helix chain 'AD' and resid 122 through 141 Processing helix chain 'AD' and resid 143 through 161 removed outlier: 3.907A pdb=" N GLUAD 148 " --> pdb=" O ASPAD 144 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N TYRAD 152 " --> pdb=" O GLUAD 148 " (cutoff:3.500A) Processing helix chain 'AF' and resid 3 through 16 removed outlier: 3.764A pdb=" N VALAF 8 " --> pdb=" O ALAAF 4 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ILEAF 9 " --> pdb=" O ILEAF 5 " (cutoff:3.500A) Processing helix chain 'AF' and resid 21 through 48 removed outlier: 4.457A pdb=" N LYSAF 26 " --> pdb=" O ALAAF 22 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N GLUAF 35 " --> pdb=" O PHEAF 31 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N LEUAF 36 " --> pdb=" O ALAAF 32 " (cutoff:3.500A) Processing helix chain 'AF' and resid 49 through 59 Processing helix chain 'AF' and resid 63 through 68 Proline residue: AF 68 - end of helix Processing helix chain 'AF' and resid 74 through 99 Processing helix chain 'AF' and resid 101 through 107 Processing helix chain 'AF' and resid 111 through 120 Processing helix chain 'AF' and resid 122 through 141 Processing helix chain 'AF' and resid 143 through 161 removed outlier: 4.388A pdb=" N GLUAF 148 " --> pdb=" O ASPAF 144 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N TYRAF 152 " --> pdb=" O GLUAF 148 " (cutoff:3.500A) Processing helix chain 'AI' and resid 3 through 16 removed outlier: 4.002A pdb=" N GLNAI 15 " --> pdb=" O SERAI 11 " (cutoff:3.500A) Processing helix chain 'AI' and resid 21 through 48 removed outlier: 4.994A pdb=" N LYSAI 26 " --> pdb=" O ALAAI 22 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEUAI 27 " --> pdb=" O ALAAI 23 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N GLUAI 35 " --> pdb=" O PHEAI 31 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N LEUAI 36 " --> pdb=" O ALAAI 32 " (cutoff:3.500A) Processing helix chain 'AI' and resid 49 through 59 Processing helix chain 'AI' and resid 63 through 68 removed outlier: 4.017A pdb=" N ARGAI 67 " --> pdb=" O SERAI 63 " (cutoff:3.500A) Proline residue: AI 68 - end of helix No H-bonds generated for 'chain 'AI' and resid 63 through 68' Processing helix chain 'AI' and resid 74 through 99 Processing helix chain 'AI' and resid 101 through 107 removed outlier: 4.094A pdb=" N ASPAI 105 " --> pdb=" O ALAAI 101 " (cutoff:3.500A) Processing helix chain 'AI' and resid 111 through 120 Processing helix chain 'AI' and resid 122 through 141 Processing helix chain 'AI' and resid 143 through 161 removed outlier: 3.939A pdb=" N GLUAI 148 " --> pdb=" O ASPAI 144 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N TYRAI 152 " --> pdb=" O GLUAI 148 " (cutoff:3.500A) Processing helix chain 'AL' and resid 3 through 16 Processing helix chain 'AL' and resid 21 through 48 removed outlier: 4.470A pdb=" N ASPAL 25 " --> pdb=" O GLYAL 21 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLUAL 35 " --> pdb=" O PHEAL 31 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N LEUAL 36 " --> pdb=" O ALAAL 32 " (cutoff:3.500A) Processing helix chain 'AL' and resid 49 through 59 Processing helix chain 'AL' and resid 63 through 68 Proline residue: AL 68 - end of helix Processing helix chain 'AL' and resid 74 through 99 Processing helix chain 'AL' and resid 101 through 107 Processing helix chain 'AL' and resid 111 through 120 Processing helix chain 'AL' and resid 122 through 141 Processing helix chain 'AL' and resid 143 through 161 removed outlier: 4.306A pdb=" N TYRAL 152 " --> pdb=" O GLUAL 148 " (cutoff:3.500A) Processing helix chain 'AO' and resid 3 through 16 removed outlier: 3.685A pdb=" N GLNAO 15 " --> pdb=" O SERAO 11 " (cutoff:3.500A) Processing helix chain 'AO' and resid 21 through 48 removed outlier: 4.289A pdb=" N GLUAO 35 " --> pdb=" O PHEAO 31 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N LEUAO 36 " --> pdb=" O ALAAO 32 " (cutoff:3.500A) Processing helix chain 'AO' and resid 49 through 59 Processing helix chain 'AO' and resid 63 through 68 Proline residue: AO 68 - end of helix Processing helix chain 'AO' and resid 74 through 99 Processing helix chain 'AO' and resid 101 through 107 Processing helix chain 'AO' and resid 111 through 120 Processing helix chain 'AO' and resid 122 through 141 Processing helix chain 'AO' and resid 143 through 161 removed outlier: 3.872A pdb=" N TYRAO 152 " --> pdb=" O GLUAO 148 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 3 through 16 Processing helix chain 'AQ' and resid 21 through 48 removed outlier: 4.572A pdb=" N GLUAQ 35 " --> pdb=" O PHEAQ 31 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N LEUAQ 36 " --> pdb=" O ALAAQ 32 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 49 through 59 Processing helix chain 'AQ' and resid 63 through 68 Proline residue: AQ 68 - end of helix Processing helix chain 'AQ' and resid 74 through 99 Processing helix chain 'AQ' and resid 101 through 107 Processing helix chain 'AQ' and resid 111 through 120 Processing helix chain 'AQ' and resid 122 through 141 Processing helix chain 'AQ' and resid 143 through 161 Processing helix chain 'AS' and resid 3 through 16 Processing helix chain 'AS' and resid 21 through 48 removed outlier: 4.872A pdb=" N GLUAS 35 " --> pdb=" O PHEAS 31 " (cutoff:3.500A) removed outlier: 5.375A pdb=" N LEUAS 36 " --> pdb=" O ALAAS 32 " (cutoff:3.500A) Processing helix chain 'AS' and resid 49 through 59 Processing helix chain 'AS' and resid 63 through 68 Proline residue: AS 68 - end of helix Processing helix chain 'AS' and resid 74 through 99 Processing helix chain 'AS' and resid 101 through 107 Processing helix chain 'AS' and resid 111 through 120 Processing helix chain 'AS' and resid 122 through 141 Processing helix chain 'AS' and resid 143 through 161 Processing helix chain 'AU' and resid 3 through 16 removed outlier: 4.459A pdb=" N GLNAU 15 " --> pdb=" O SERAU 11 " (cutoff:3.500A) Processing helix chain 'AU' and resid 21 through 48 removed outlier: 4.711A pdb=" N GLUAU 35 " --> pdb=" O PHEAU 31 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N LEUAU 36 " --> pdb=" O ALAAU 32 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ASNAU 47 " --> pdb=" O VALAU 43 " (cutoff:3.500A) Processing helix chain 'AU' and resid 49 through 59 Processing helix chain 'AU' and resid 63 through 68 Proline residue: AU 68 - end of helix Processing helix chain 'AU' and resid 74 through 99 Processing helix chain 'AU' and resid 101 through 107 Processing helix chain 'AU' and resid 111 through 120 removed outlier: 3.931A pdb=" N THRAU 115 " --> pdb=" O GLYAU 111 " (cutoff:3.500A) Processing helix chain 'AU' and resid 122 through 141 removed outlier: 4.168A pdb=" N VALAU 136 " --> pdb=" O ALAAU 132 " (cutoff:3.500A) Processing helix chain 'AU' and resid 143 through 161 Processing helix chain 'AW' and resid 3 through 16 removed outlier: 4.429A pdb=" N GLNAW 15 " --> pdb=" O SERAW 11 " (cutoff:3.500A) Processing helix chain 'AW' and resid 21 through 48 removed outlier: 3.950A pdb=" N LYSAW 26 " --> pdb=" O ALAAW 22 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N GLUAW 35 " --> pdb=" O PHEAW 31 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N LEUAW 36 " --> pdb=" O ALAAW 32 " (cutoff:3.500A) Processing helix chain 'AW' and resid 49 through 59 Processing helix chain 'AW' and resid 63 through 68 Proline residue: AW 68 - end of helix Processing helix chain 'AW' and resid 74 through 99 Processing helix chain 'AW' and resid 101 through 107 Processing helix chain 'AW' and resid 111 through 120 removed outlier: 4.121A pdb=" N THRAW 115 " --> pdb=" O GLYAW 111 " (cutoff:3.500A) Processing helix chain 'AW' and resid 122 through 141 Processing helix chain 'AW' and resid 143 through 161 removed outlier: 3.827A pdb=" N TYRAW 152 " --> pdb=" O GLUAW 148 " (cutoff:3.500A) Processing helix chain 'AY' and resid 3 through 16 removed outlier: 3.644A pdb=" N GLNAY 15 " --> pdb=" O SERAY 11 " (cutoff:3.500A) Processing helix chain 'AY' and resid 21 through 48 removed outlier: 4.315A pdb=" N GLUAY 35 " --> pdb=" O PHEAY 31 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N LEUAY 36 " --> pdb=" O ALAAY 32 " (cutoff:3.500A) Processing helix chain 'AY' and resid 49 through 59 Processing helix chain 'AY' and resid 63 through 68 Proline residue: AY 68 - end of helix Processing helix chain 'AY' and resid 74 through 99 Processing helix chain 'AY' and resid 101 through 107 Processing helix chain 'AY' and resid 111 through 120 Processing helix chain 'AY' and resid 122 through 141 Processing helix chain 'AY' and resid 143 through 161 removed outlier: 4.689A pdb=" N GLUAY 148 " --> pdb=" O ASPAY 144 " (cutoff:3.500A) Processing helix chain 'BI' and resid 3 through 16 removed outlier: 4.273A pdb=" N GLNBI 15 " --> pdb=" O SERBI 11 " (cutoff:3.500A) Processing helix chain 'BI' and resid 21 through 48 removed outlier: 5.354A pdb=" N LYSBI 26 " --> pdb=" O ALABI 22 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEUBI 27 " --> pdb=" O ALABI 23 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N GLUBI 35 " --> pdb=" O PHEBI 31 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N LEUBI 36 " --> pdb=" O ALABI 32 " (cutoff:3.500A) Processing helix chain 'BI' and resid 49 through 59 Processing helix chain 'BI' and resid 63 through 68 Proline residue: BI 68 - end of helix Processing helix chain 'BI' and resid 74 through 99 Processing helix chain 'BI' and resid 101 through 107 Processing helix chain 'BI' and resid 111 through 120 Processing helix chain 'BI' and resid 122 through 141 Processing helix chain 'BI' and resid 143 through 161 removed outlier: 4.103A pdb=" N TYRBI 152 " --> pdb=" O GLUBI 148 " (cutoff:3.500A) Processing helix chain 'BK' and resid 3 through 16 removed outlier: 4.350A pdb=" N GLNBK 15 " --> pdb=" O SERBK 11 " (cutoff:3.500A) Processing helix chain 'BK' and resid 21 through 48 removed outlier: 4.495A pdb=" N GLUBK 35 " --> pdb=" O PHEBK 31 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N LEUBK 36 " --> pdb=" O ALABK 32 " (cutoff:3.500A) Processing helix chain 'BK' and resid 49 through 59 Processing helix chain 'BK' and resid 63 through 68 Proline residue: BK 68 - end of helix Processing helix chain 'BK' and resid 74 through 99 Processing helix chain 'BK' and resid 101 through 107 removed outlier: 4.113A pdb=" N ASPBK 105 " --> pdb=" O ALABK 101 " (cutoff:3.500A) Processing helix chain 'BK' and resid 111 through 120 Processing helix chain 'BK' and resid 122 through 141 Processing helix chain 'BK' and resid 143 through 161 removed outlier: 3.749A pdb=" N GLUBK 148 " --> pdb=" O ASPBK 144 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TYRBK 152 " --> pdb=" O GLUBK 148 " (cutoff:3.500A) Processing helix chain 'BM' and resid 3 through 16 removed outlier: 3.882A pdb=" N VALBM 8 " --> pdb=" O ALABM 4 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILEBM 9 " --> pdb=" O ILEBM 5 " (cutoff:3.500A) Processing helix chain 'BM' and resid 21 through 48 removed outlier: 5.176A pdb=" N LYSBM 26 " --> pdb=" O ALABM 22 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEUBM 27 " --> pdb=" O ALABM 23 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N GLUBM 35 " --> pdb=" O PHEBM 31 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N LEUBM 36 " --> pdb=" O ALABM 32 " (cutoff:3.500A) Processing helix chain 'BM' and resid 49 through 59 Processing helix chain 'BM' and resid 63 through 68 Proline residue: BM 68 - end of helix Processing helix chain 'BM' and resid 74 through 99 Processing helix chain 'BM' and resid 101 through 107 Processing helix chain 'BM' and resid 111 through 120 Processing helix chain 'BM' and resid 122 through 141 Processing helix chain 'BM' and resid 143 through 161 removed outlier: 4.011A pdb=" N GLUBM 148 " --> pdb=" O ASPBM 144 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N TYRBM 152 " --> pdb=" O GLUBM 148 " (cutoff:3.500A) Processing helix chain 'BP' and resid 3 through 16 removed outlier: 3.991A pdb=" N GLNBP 15 " --> pdb=" O SERBP 11 " (cutoff:3.500A) Processing helix chain 'BP' and resid 21 through 48 removed outlier: 3.647A pdb=" N LYSBP 26 " --> pdb=" O ALABP 22 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEUBP 27 " --> pdb=" O ALABP 23 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N GLUBP 35 " --> pdb=" O PHEBP 31 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEUBP 36 " --> pdb=" O ALABP 32 " (cutoff:3.500A) Processing helix chain 'BP' and resid 49 through 59 Processing helix chain 'BP' and resid 63 through 68 removed outlier: 4.243A pdb=" N ARGBP 67 " --> pdb=" O SERBP 63 " (cutoff:3.500A) Proline residue: BP 68 - end of helix No H-bonds generated for 'chain 'BP' and resid 63 through 68' Processing helix chain 'BP' and resid 74 through 99 Processing helix chain 'BP' and resid 101 through 107 removed outlier: 3.890A pdb=" N ASPBP 105 " --> pdb=" O ALABP 101 " (cutoff:3.500A) Processing helix chain 'BP' and resid 111 through 120 removed outlier: 3.773A pdb=" N THRBP 115 " --> pdb=" O GLYBP 111 " (cutoff:3.500A) Processing helix chain 'BP' and resid 122 through 141 Processing helix chain 'BP' and resid 143 through 161 removed outlier: 3.806A pdb=" N TYRBP 152 " --> pdb=" O GLUBP 148 " (cutoff:3.500A) Processing helix chain 'BS' and resid 3 through 16 Processing helix chain 'BS' and resid 21 through 48 removed outlier: 4.222A pdb=" N ASPBS 25 " --> pdb=" O GLYBS 21 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N GLUBS 35 " --> pdb=" O PHEBS 31 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N LEUBS 36 " --> pdb=" O ALABS 32 " (cutoff:3.500A) Processing helix chain 'BS' and resid 49 through 59 Processing helix chain 'BS' and resid 63 through 68 Proline residue: BS 68 - end of helix Processing helix chain 'BS' and resid 74 through 99 Processing helix chain 'BS' and resid 101 through 107 Processing helix chain 'BS' and resid 111 through 120 Processing helix chain 'BS' and resid 122 through 141 Processing helix chain 'BS' and resid 143 through 161 removed outlier: 4.230A pdb=" N TYRBS 152 " --> pdb=" O GLUBS 148 " (cutoff:3.500A) Processing helix chain 'BV' and resid 3 through 16 Processing helix chain 'BV' and resid 21 through 48 removed outlier: 4.321A pdb=" N GLUBV 35 " --> pdb=" O PHEBV 31 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N LEUBV 36 " --> pdb=" O ALABV 32 " (cutoff:3.500A) Processing helix chain 'BV' and resid 49 through 59 Processing helix chain 'BV' and resid 63 through 68 Proline residue: BV 68 - end of helix Processing helix chain 'BV' and resid 74 through 99 Processing helix chain 'BV' and resid 101 through 107 Processing helix chain 'BV' and resid 111 through 120 Processing helix chain 'BV' and resid 122 through 141 Processing helix chain 'BV' and resid 143 through 161 removed outlier: 3.787A pdb=" N TYRBV 152 " --> pdb=" O GLUBV 148 " (cutoff:3.500A) Processing helix chain 'BX' and resid 3 through 16 Processing helix chain 'BX' and resid 21 through 48 removed outlier: 4.670A pdb=" N GLUBX 35 " --> pdb=" O PHEBX 31 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N LEUBX 36 " --> pdb=" O ALABX 32 " (cutoff:3.500A) Processing helix chain 'BX' and resid 49 through 59 Processing helix chain 'BX' and resid 63 through 68 Proline residue: BX 68 - end of helix Processing helix chain 'BX' and resid 74 through 99 Processing helix chain 'BX' and resid 101 through 107 Processing helix chain 'BX' and resid 111 through 120 Processing helix chain 'BX' and resid 122 through 141 Processing helix chain 'BX' and resid 143 through 161 removed outlier: 3.758A pdb=" N TYRBX 152 " --> pdb=" O GLUBX 148 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 3 through 16 Processing helix chain 'BZ' and resid 21 through 48 removed outlier: 5.021A pdb=" N GLUBZ 35 " --> pdb=" O PHEBZ 31 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N LEUBZ 36 " --> pdb=" O ALABZ 32 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ARGBZ 37 " --> pdb=" O SERBZ 33 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 49 through 59 Processing helix chain 'BZ' and resid 63 through 68 Proline residue: BZ 68 - end of helix Processing helix chain 'BZ' and resid 74 through 99 Processing helix chain 'BZ' and resid 101 through 107 removed outlier: 3.557A pdb=" N ASPBZ 105 " --> pdb=" O ALABZ 101 " (cutoff:3.500A) Processing helix chain 'BZ' and resid 111 through 120 Processing helix chain 'BZ' and resid 122 through 141 Processing helix chain 'BZ' and resid 143 through 161 Processing helix chain 'CC' and resid 3 through 16 removed outlier: 4.353A pdb=" N GLNCC 15 " --> pdb=" O SERCC 11 " (cutoff:3.500A) Processing helix chain 'CC' and resid 21 through 48 removed outlier: 4.691A pdb=" N GLUCC 35 " --> pdb=" O PHECC 31 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N LEUCC 36 " --> pdb=" O ALACC 32 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASNCC 47 " --> pdb=" O VALCC 43 " (cutoff:3.500A) Processing helix chain 'CC' and resid 49 through 59 Processing helix chain 'CC' and resid 63 through 68 Proline residue: CC 68 - end of helix Processing helix chain 'CC' and resid 74 through 99 Processing helix chain 'CC' and resid 101 through 107 Processing helix chain 'CC' and resid 111 through 120 removed outlier: 4.214A pdb=" N THRCC 115 " --> pdb=" O GLYCC 111 " (cutoff:3.500A) Processing helix chain 'CC' and resid 122 through 141 removed outlier: 3.938A pdb=" N VALCC 136 " --> pdb=" O ALACC 132 " (cutoff:3.500A) Processing helix chain 'CC' and resid 143 through 161 Processing helix chain 'CE' and resid 3 through 16 removed outlier: 3.949A pdb=" N GLNCE 15 " --> pdb=" O SERCE 11 " (cutoff:3.500A) Processing helix chain 'CE' and resid 21 through 48 removed outlier: 3.681A pdb=" N LYSCE 26 " --> pdb=" O ALACE 22 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLUCE 35 " --> pdb=" O PHECE 31 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N LEUCE 36 " --> pdb=" O ALACE 32 " (cutoff:3.500A) Processing helix chain 'CE' and resid 49 through 59 Processing helix chain 'CE' and resid 63 through 68 Proline residue: CE 68 - end of helix Processing helix chain 'CE' and resid 74 through 99 Processing helix chain 'CE' and resid 101 through 107 Processing helix chain 'CE' and resid 111 through 120 removed outlier: 3.597A pdb=" N THRCE 115 " --> pdb=" O GLYCE 111 " (cutoff:3.500A) Processing helix chain 'CE' and resid 122 through 141 Processing helix chain 'CE' and resid 143 through 161 removed outlier: 3.892A pdb=" N TYRCE 152 " --> pdb=" O GLUCE 148 " (cutoff:3.500A) Processing helix chain 'CG' and resid 3 through 16 removed outlier: 4.052A pdb=" N GLNCG 15 " --> pdb=" O SERCG 11 " (cutoff:3.500A) Processing helix chain 'CG' and resid 21 through 48 removed outlier: 4.187A pdb=" N GLUCG 35 " --> pdb=" O PHECG 31 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N LEUCG 36 " --> pdb=" O ALACG 32 " (cutoff:3.500A) Processing helix chain 'CG' and resid 49 through 59 Processing helix chain 'CG' and resid 63 through 68 Proline residue: CG 68 - end of helix Processing helix chain 'CG' and resid 74 through 99 Processing helix chain 'CG' and resid 101 through 107 Processing helix chain 'CG' and resid 111 through 120 Processing helix chain 'CG' and resid 122 through 141 Processing helix chain 'CG' and resid 143 through 161 removed outlier: 4.614A pdb=" N GLUCG 148 " --> pdb=" O ASPCG 144 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 3 through 16 removed outlier: 3.970A pdb=" N GLNCQ 15 " --> pdb=" O SERCQ 11 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 21 through 48 removed outlier: 4.728A pdb=" N GLUCQ 35 " --> pdb=" O PHECQ 31 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N LEUCQ 36 " --> pdb=" O ALACQ 32 " (cutoff:3.500A) Processing helix chain 'CQ' and resid 49 through 59 Processing helix chain 'CQ' and resid 63 through 68 Proline residue: CQ 68 - end of helix Processing helix chain 'CQ' and resid 74 through 99 Processing helix chain 'CQ' and resid 101 through 107 Processing helix chain 'CQ' and resid 111 through 120 Processing helix chain 'CQ' and resid 122 through 141 Processing helix chain 'CQ' and resid 143 through 161 removed outlier: 4.279A pdb=" N TYRCQ 152 " --> pdb=" O GLUCQ 148 " (cutoff:3.500A) Processing helix chain 'CS' and resid 3 through 16 removed outlier: 4.526A pdb=" N GLNCS 15 " --> pdb=" O SERCS 11 " (cutoff:3.500A) Processing helix chain 'CS' and resid 21 through 48 removed outlier: 4.373A pdb=" N GLUCS 35 " --> pdb=" O PHECS 31 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N LEUCS 36 " --> pdb=" O ALACS 32 " (cutoff:3.500A) Processing helix chain 'CS' and resid 49 through 59 Processing helix chain 'CS' and resid 63 through 68 Proline residue: CS 68 - end of helix Processing helix chain 'CS' and resid 74 through 99 Processing helix chain 'CS' and resid 101 through 107 removed outlier: 4.186A pdb=" N ASPCS 105 " --> pdb=" O ALACS 101 " (cutoff:3.500A) Processing helix chain 'CS' and resid 111 through 120 Processing helix chain 'CS' and resid 122 through 141 Processing helix chain 'CS' and resid 143 through 161 removed outlier: 4.096A pdb=" N TYRCS 152 " --> pdb=" O GLUCS 148 " (cutoff:3.500A) Processing helix chain 'CU' and resid 3 through 16 removed outlier: 4.175A pdb=" N GLNCU 15 " --> pdb=" O SERCU 11 " (cutoff:3.500A) Processing helix chain 'CU' and resid 21 through 48 removed outlier: 4.683A pdb=" N GLUCU 35 " --> pdb=" O PHECU 31 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N LEUCU 36 " --> pdb=" O ALACU 32 " (cutoff:3.500A) Processing helix chain 'CU' and resid 49 through 59 Processing helix chain 'CU' and resid 63 through 68 Proline residue: CU 68 - end of helix Processing helix chain 'CU' and resid 74 through 99 Processing helix chain 'CU' and resid 101 through 107 Processing helix chain 'CU' and resid 111 through 120 removed outlier: 3.925A pdb=" N THRCU 115 " --> pdb=" O GLYCU 111 " (cutoff:3.500A) Processing helix chain 'CU' and resid 122 through 141 Processing helix chain 'CU' and resid 143 through 161 removed outlier: 4.153A pdb=" N GLUCU 148 " --> pdb=" O ASPCU 144 " (cutoff:3.500A) Processing helix chain 'CX' and resid 3 through 16 removed outlier: 3.880A pdb=" N GLNCX 15 " --> pdb=" O SERCX 11 " (cutoff:3.500A) Processing helix chain 'CX' and resid 21 through 48 removed outlier: 4.699A pdb=" N GLUCX 35 " --> pdb=" O PHECX 31 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUCX 36 " --> pdb=" O ALACX 32 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ARGCX 37 " --> pdb=" O SERCX 33 " (cutoff:3.500A) Processing helix chain 'CX' and resid 49 through 59 Processing helix chain 'CX' and resid 63 through 68 Proline residue: CX 68 - end of helix Processing helix chain 'CX' and resid 74 through 99 Processing helix chain 'CX' and resid 101 through 107 Processing helix chain 'CX' and resid 111 through 120 Processing helix chain 'CX' and resid 122 through 141 Processing helix chain 'CX' and resid 143 through 161 Processing helix chain 'CZ' and resid 3 through 16 removed outlier: 3.957A pdb=" N GLNCZ 15 " --> pdb=" O SERCZ 11 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 21 through 48 removed outlier: 4.465A pdb=" N GLUCZ 35 " --> pdb=" O PHECZ 31 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LEUCZ 36 " --> pdb=" O ALACZ 32 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 49 through 59 Processing helix chain 'CZ' and resid 63 through 68 Proline residue: CZ 68 - end of helix Processing helix chain 'CZ' and resid 74 through 99 removed outlier: 3.910A pdb=" N TYRCZ 78 " --> pdb=" O THRCZ 74 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 101 through 107 removed outlier: 4.152A pdb=" N ASPCZ 105 " --> pdb=" O ALACZ 101 " (cutoff:3.500A) Processing helix chain 'CZ' and resid 111 through 120 Processing helix chain 'CZ' and resid 122 through 141 Processing helix chain 'CZ' and resid 143 through 161 Processing helix chain 'DB' and resid 3 through 16 Processing helix chain 'DB' and resid 21 through 48 removed outlier: 4.719A pdb=" N GLUDB 35 " --> pdb=" O PHEDB 31 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N LEUDB 36 " --> pdb=" O ALADB 32 " (cutoff:3.500A) Processing helix chain 'DB' and resid 49 through 59 Processing helix chain 'DB' and resid 63 through 68 Proline residue: DB 68 - end of helix Processing helix chain 'DB' and resid 74 through 99 Processing helix chain 'DB' and resid 101 through 107 Processing helix chain 'DB' and resid 111 through 120 Processing helix chain 'DB' and resid 122 through 141 Processing helix chain 'DB' and resid 143 through 161 removed outlier: 4.055A pdb=" N TYRDB 152 " --> pdb=" O GLUDB 148 " (cutoff:3.500A) Processing helix chain 'DH' and resid 3 through 16 removed outlier: 4.105A pdb=" N GLNDH 15 " --> pdb=" O SERDH 11 " (cutoff:3.500A) Processing helix chain 'DH' and resid 21 through 48 removed outlier: 4.779A pdb=" N GLUDH 35 " --> pdb=" O PHEDH 31 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N LEUDH 36 " --> pdb=" O ALADH 32 " (cutoff:3.500A) Processing helix chain 'DH' and resid 49 through 59 Processing helix chain 'DH' and resid 63 through 68 Proline residue: DH 68 - end of helix Processing helix chain 'DH' and resid 74 through 99 Processing helix chain 'DH' and resid 101 through 107 Processing helix chain 'DH' and resid 111 through 120 Processing helix chain 'DH' and resid 122 through 141 Processing helix chain 'DH' and resid 143 through 161 removed outlier: 4.160A pdb=" N TYRDH 152 " --> pdb=" O GLUDH 148 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 3 through 16 removed outlier: 4.409A pdb=" N GLNDJ 15 " --> pdb=" O SERDJ 11 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 21 through 48 removed outlier: 4.237A pdb=" N GLUDJ 35 " --> pdb=" O PHEDJ 31 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N LEUDJ 36 " --> pdb=" O ALADJ 32 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 49 through 59 Processing helix chain 'DJ' and resid 63 through 68 Proline residue: DJ 68 - end of helix Processing helix chain 'DJ' and resid 74 through 99 Processing helix chain 'DJ' and resid 101 through 107 removed outlier: 4.184A pdb=" N ASPDJ 105 " --> pdb=" O ALADJ 101 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 111 through 120 Processing helix chain 'DJ' and resid 122 through 141 Processing helix chain 'DJ' and resid 143 through 161 removed outlier: 3.779A pdb=" N TYRDJ 152 " --> pdb=" O GLUDJ 148 " (cutoff:3.500A) Processing helix chain 'DL' and resid 3 through 16 removed outlier: 4.863A pdb=" N GLNDL 15 " --> pdb=" O SERDL 11 " (cutoff:3.500A) Processing helix chain 'DL' and resid 21 through 48 removed outlier: 4.629A pdb=" N GLUDL 35 " --> pdb=" O PHEDL 31 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N LEUDL 36 " --> pdb=" O ALADL 32 " (cutoff:3.500A) Processing helix chain 'DL' and resid 49 through 59 Processing helix chain 'DL' and resid 63 through 68 Proline residue: DL 68 - end of helix Processing helix chain 'DL' and resid 74 through 99 Processing helix chain 'DL' and resid 101 through 107 Processing helix chain 'DL' and resid 111 through 120 Processing helix chain 'DL' and resid 122 through 141 Processing helix chain 'DL' and resid 143 through 161 removed outlier: 3.995A pdb=" N GLUDL 148 " --> pdb=" O ASPDL 144 " (cutoff:3.500A) Processing helix chain 'DO' and resid 3 through 16 removed outlier: 4.518A pdb=" N GLNDO 15 " --> pdb=" O SERDO 11 " (cutoff:3.500A) Processing helix chain 'DO' and resid 21 through 48 removed outlier: 4.550A pdb=" N LYSDO 26 " --> pdb=" O ALADO 22 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N GLUDO 35 " --> pdb=" O PHEDO 31 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N LEUDO 36 " --> pdb=" O ALADO 32 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N ARGDO 37 " --> pdb=" O SERDO 33 " (cutoff:3.500A) Processing helix chain 'DO' and resid 49 through 59 Processing helix chain 'DO' and resid 63 through 68 Proline residue: DO 68 - end of helix Processing helix chain 'DO' and resid 74 through 99 Processing helix chain 'DO' and resid 101 through 107 Processing helix chain 'DO' and resid 111 through 120 Processing helix chain 'DO' and resid 122 through 141 Processing helix chain 'DO' and resid 143 through 161 Processing helix chain 'DQ' and resid 3 through 16 removed outlier: 3.765A pdb=" N GLNDQ 15 " --> pdb=" O SERDQ 11 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 21 through 48 removed outlier: 4.442A pdb=" N GLUDQ 35 " --> pdb=" O PHEDQ 31 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N LEUDQ 36 " --> pdb=" O ALADQ 32 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 49 through 59 Processing helix chain 'DQ' and resid 63 through 68 Proline residue: DQ 68 - end of helix Processing helix chain 'DQ' and resid 74 through 99 Processing helix chain 'DQ' and resid 101 through 107 removed outlier: 4.563A pdb=" N ASPDQ 105 " --> pdb=" O ALADQ 101 " (cutoff:3.500A) Processing helix chain 'DQ' and resid 111 through 120 Processing helix chain 'DQ' and resid 122 through 141 Processing helix chain 'DQ' and resid 143 through 161 removed outlier: 4.289A pdb=" N GLUDQ 148 " --> pdb=" O ASPDQ 144 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N METDQ 149 " --> pdb=" O ALADQ 145 " (cutoff:3.500A) Processing helix chain 'DS' and resid 3 through 16 Processing helix chain 'DS' and resid 21 through 48 removed outlier: 4.811A pdb=" N GLUDS 35 " --> pdb=" O PHEDS 31 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N LEUDS 36 " --> pdb=" O ALADS 32 " (cutoff:3.500A) Processing helix chain 'DS' and resid 49 through 59 Processing helix chain 'DS' and resid 63 through 68 Proline residue: DS 68 - end of helix Processing helix chain 'DS' and resid 74 through 99 Processing helix chain 'DS' and resid 101 through 107 Processing helix chain 'DS' and resid 111 through 120 Processing helix chain 'DS' and resid 122 through 141 Processing helix chain 'DS' and resid 143 through 161 Processing helix chain 'AE' and resid 2 through 15 Processing helix chain 'AE' and resid 19 through 47 removed outlier: 5.099A pdb=" N ALAAE 34 " --> pdb=" O LEUAE 30 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N GLNAE 35 " --> pdb=" O THRAE 31 " (cutoff:3.500A) Processing helix chain 'AE' and resid 48 through 63 Proline residue: AE 63 - end of helix Processing helix chain 'AE' and resid 74 through 99 Processing helix chain 'AE' and resid 101 through 108 Processing helix chain 'AE' and resid 111 through 120 Processing helix chain 'AE' and resid 122 through 142 removed outlier: 5.433A pdb=" N SERAE 142 " --> pdb=" O LEUAE 138 " (cutoff:3.500A) Processing helix chain 'AE' and resid 143 through 161 Proline residue: AE 151 - end of helix Processing helix chain 'BL' and resid 2 through 15 Processing helix chain 'BL' and resid 19 through 47 removed outlier: 4.762A pdb=" N ALABL 34 " --> pdb=" O LEUBL 30 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N GLNBL 35 " --> pdb=" O THRBL 31 " (cutoff:3.500A) Processing helix chain 'BL' and resid 48 through 63 Proline residue: BL 63 - end of helix Processing helix chain 'BL' and resid 74 through 99 Processing helix chain 'BL' and resid 101 through 108 Processing helix chain 'BL' and resid 111 through 120 removed outlier: 3.625A pdb=" N LEUBL 119 " --> pdb=" O METBL 115 " (cutoff:3.500A) Processing helix chain 'BL' and resid 122 through 142 removed outlier: 5.188A pdb=" N SERBL 142 " --> pdb=" O LEUBL 138 " (cutoff:3.500A) Processing helix chain 'BL' and resid 143 through 161 Proline residue: BL 151 - end of helix Processing helix chain 'AK' and resid 3 through 16 removed outlier: 3.637A pdb=" N THRAK 15 " --> pdb=" O ASNAK 11 " (cutoff:3.500A) Processing helix chain 'AK' and resid 20 through 45 removed outlier: 4.334A pdb=" N SERAK 35 " --> pdb=" O PHEAK 31 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ALAAK 36 " --> pdb=" O GLUAK 32 " (cutoff:3.500A) Processing helix chain 'AK' and resid 47 through 64 removed outlier: 4.586A pdb=" N GLUAK 61 " --> pdb=" O ALAAK 57 " (cutoff:3.500A) Proline residue: AK 64 - end of helix Processing helix chain 'AK' and resid 75 through 100 Processing helix chain 'AK' and resid 102 through 108 Processing helix chain 'AK' and resid 112 through 121 Processing helix chain 'AK' and resid 123 through 146 removed outlier: 4.155A pdb=" N THRAK 127 " --> pdb=" O PROAK 123 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N SERAK 146 " --> pdb=" O ALAAK 142 " (cutoff:3.500A) Processing helix chain 'AK' and resid 150 through 165 removed outlier: 4.715A pdb=" N ALAAK 154 " --> pdb=" O THRAK 150 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N SERAK 155 " --> pdb=" O ASPAK 151 " (cutoff:3.500A) Proline residue: AK 156 - end of helix Processing helix chain 'BR' and resid 3 through 16 removed outlier: 3.658A pdb=" N THRBR 15 " --> pdb=" O ASNBR 11 " (cutoff:3.500A) Processing helix chain 'BR' and resid 20 through 45 removed outlier: 4.659A pdb=" N SERBR 35 " --> pdb=" O PHEBR 31 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N ALABR 36 " --> pdb=" O GLUBR 32 " (cutoff:3.500A) Processing helix chain 'BR' and resid 47 through 64 Proline residue: BR 64 - end of helix Processing helix chain 'BR' and resid 75 through 100 Processing helix chain 'BR' and resid 102 through 108 Processing helix chain 'BR' and resid 112 through 121 Processing helix chain 'BR' and resid 123 through 146 removed outlier: 4.177A pdb=" N THRBR 127 " --> pdb=" O PROBR 123 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VALBR 128 " --> pdb=" O ILEBR 124 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N SERBR 146 " --> pdb=" O ALABR 142 " (cutoff:3.500A) Processing helix chain 'BR' and resid 150 through 165 removed outlier: 4.717A pdb=" N ALABR 154 " --> pdb=" O THRBR 150 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N SERBR 155 " --> pdb=" O ASPBR 151 " (cutoff:3.500A) Proline residue: BR 156 - end of helix Processing helix chain 'BA' and resid 14 through 19 Processing helix chain 'BA' and resid 32 through 47 removed outlier: 4.190A pdb=" N PHEBA 37 " --> pdb=" O TYRBA 33 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ARGBA 38 " --> pdb=" O ASPBA 34 " (cutoff:3.500A) Processing helix chain 'CI' and resid 14 through 19 Processing helix chain 'CI' and resid 32 through 47 removed outlier: 4.375A pdb=" N PHECI 37 " --> pdb=" O TYRCI 33 " (cutoff:3.500A) removed outlier: 5.225A pdb=" N ARGCI 38 " --> pdb=" O ASPCI 34 " (cutoff:3.500A) Processing helix chain 'BB' and resid 21 through 26 Processing helix chain 'BB' and resid 32 through 47 removed outlier: 4.386A pdb=" N PHEBB 37 " --> pdb=" O TYRBB 33 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N ARGBB 38 " --> pdb=" O ASPBB 34 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 21 through 26 Processing helix chain 'CJ' and resid 32 through 47 removed outlier: 4.344A pdb=" N PHECJ 37 " --> pdb=" O TYRCJ 33 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N ARGCJ 38 " --> pdb=" O ASPCJ 34 " (cutoff:3.500A) Processing helix chain 'DD' and resid 21 through 26 Processing helix chain 'DD' and resid 32 through 47 removed outlier: 4.169A pdb=" N PHEDD 37 " --> pdb=" O TYRDD 33 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N ARGDD 38 " --> pdb=" O ASPDD 34 " (cutoff:3.500A) Processing helix chain 'DU' and resid 21 through 26 Processing helix chain 'DU' and resid 32 through 47 removed outlier: 4.100A pdb=" N PHEDU 37 " --> pdb=" O TYRDU 33 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N ARGDU 38 " --> pdb=" O ASPDU 34 " (cutoff:3.500A) Processing helix chain 'BD' and resid 19 through 32 removed outlier: 3.548A pdb=" N GLNBD 31 " --> pdb=" O GLNBD 27 " (cutoff:3.500A) Processing helix chain 'BD' and resid 36 through 61 removed outlier: 4.428A pdb=" N ALABD 51 " --> pdb=" O PHEBD 47 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N LEUBD 52 " --> pdb=" O GLNBD 48 " (cutoff:3.500A) Processing helix chain 'BD' and resid 63 through 76 Processing helix chain 'BD' and resid 140 through 145 Processing helix chain 'BD' and resid 146 through 170 Processing helix chain 'BD' and resid 172 through 187 removed outlier: 4.816A pdb=" N GLYBD 181 " --> pdb=" O VALBD 177 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N LEUBD 182 " --> pdb=" O ASNBD 178 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N LYSBD 183 " --> pdb=" O THRBD 179 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N GLUBD 184 " --> pdb=" O ARGBD 180 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N VALBD 185 " --> pdb=" O GLYBD 181 " (cutoff:3.500A) Processing helix chain 'BD' and resid 191 through 211 Processing helix chain 'BD' and resid 214 through 234 removed outlier: 3.573A pdb=" N GLUBD 218 " --> pdb=" O ALABD 214 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N ILEBD 219 " --> pdb=" O GLNBD 215 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N VALBD 220 " --> pdb=" O ALABD 216 " (cutoff:3.500A) Proline residue: BD 234 - end of helix Processing helix chain 'BD' and resid 254 through 261 removed outlier: 3.868A pdb=" N PHEBD 258 " --> pdb=" O PROBD 254 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N ASNBD 259 " --> pdb=" O GLNBD 255 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ALABD 260 " --> pdb=" O SERBD 256 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALABD 261 " --> pdb=" O TYRBD 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'BD' and resid 254 through 261' Processing helix chain 'BD' and resid 274 through 291 Processing helix chain 'BD' and resid 293 through 298 Processing helix chain 'BD' and resid 302 through 312 Processing helix chain 'BD' and resid 315 through 326 Processing helix chain 'BD' and resid 327 through 333 Processing helix chain 'BD' and resid 338 through 350 removed outlier: 3.803A pdb=" N ARGBD 348 " --> pdb=" O GLUBD 344 " (cutoff:3.500A) Processing helix chain 'BD' and resid 357 through 371 Processing helix chain 'BD' and resid 372 through 383 removed outlier: 4.144A pdb=" N SERBD 383 " --> pdb=" O ALABD 379 " (cutoff:3.500A) Processing helix chain 'BD' and resid 384 through 390 Processing helix chain 'BD' and resid 410 through 420 removed outlier: 3.740A pdb=" N SERBD 419 " --> pdb=" O GLNBD 415 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N TYRBD 420 " --> pdb=" O ASPBD 416 " (cutoff:3.500A) Processing helix chain 'BD' and resid 421 through 426 removed outlier: 3.831A pdb=" N ARGBD 425 " --> pdb=" O SERBD 421 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N LYSBD 426 " --> pdb=" O ALABD 422 " (cutoff:3.500A) No H-bonds generated for 'chain 'BD' and resid 421 through 426' Processing helix chain 'BD' and resid 428 through 440 removed outlier: 4.016A pdb=" N THRBD 432 " --> pdb=" O PROBD 428 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASPBD 438 " --> pdb=" O PHEBD 434 " (cutoff:3.500A) Proline residue: BD 440 - end of helix Processing helix chain 'BD' and resid 535 through 552 removed outlier: 5.892A pdb=" N THRBD 539 " --> pdb=" O GLYBD 535 " (cutoff:3.500A) Processing helix chain 'BD' and resid 561 through 571 Processing helix chain 'BD' and resid 574 through 585 Processing helix chain 'BD' and resid 586 through 592 Processing helix chain 'BD' and resid 597 through 610 Processing helix chain 'BD' and resid 616 through 630 Processing helix chain 'BD' and resid 631 through 642 Processing helix chain 'BD' and resid 643 through 649 Processing helix chain 'BD' and resid 661 through 670 Processing helix chain 'BD' and resid 676 through 681 removed outlier: 5.370A pdb=" N GLYBD 680 " --> pdb=" O ARGBD 676 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N GLNBD 681 " --> pdb=" O GLUBD 677 " (cutoff:3.500A) No H-bonds generated for 'chain 'BD' and resid 676 through 681' Processing helix chain 'BD' and resid 689 through 697 removed outlier: 5.458A pdb=" N VALBD 697 " --> pdb=" O GLUBD 693 " (cutoff:3.500A) Processing helix chain 'BD' and resid 702 through 712 removed outlier: 4.081A pdb=" N ASNBD 711 " --> pdb=" O ALABD 707 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLNBD 712 " --> pdb=" O TYRBD 708 " (cutoff:3.500A) Processing helix chain 'BD' and resid 716 through 721 removed outlier: 4.129A pdb=" N THRBD 721 " --> pdb=" O GLNBD 717 " (cutoff:3.500A) Processing helix chain 'BD' and resid 731 through 748 Processing helix chain 'BD' and resid 760 through 770 Processing helix chain 'BD' and resid 773 through 784 removed outlier: 3.962A pdb=" N SERBD 784 " --> pdb=" O GLYBD 780 " (cutoff:3.500A) Processing helix chain 'BD' and resid 785 through 791 Processing helix chain 'BD' and resid 796 through 809 Processing helix chain 'BD' and resid 815 through 829 Processing helix chain 'BD' and resid 830 through 841 removed outlier: 3.857A pdb=" N PHEBD 834 " --> pdb=" O GLYBD 830 " (cutoff:3.500A) Processing helix chain 'BD' and resid 842 through 848 Processing helix chain 'BD' and resid 864 through 875 removed outlier: 3.946A pdb=" N LYSBD 875 " --> pdb=" O ARGBD 871 " (cutoff:3.500A) Processing helix chain 'BD' and resid 493 through 498 Proline residue: BD 498 - end of helix No H-bonds generated for 'chain 'BD' and resid 493 through 498' Processing helix chain 'CL' and resid 19 through 32 removed outlier: 3.684A pdb=" N GLNCL 31 " --> pdb=" O GLNCL 27 " (cutoff:3.500A) Processing helix chain 'CL' and resid 36 through 61 removed outlier: 4.513A pdb=" N ALACL 51 " --> pdb=" O PHECL 47 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N LEUCL 52 " --> pdb=" O GLNCL 48 " (cutoff:3.500A) Processing helix chain 'CL' and resid 63 through 76 Processing helix chain 'CL' and resid 140 through 145 Processing helix chain 'CL' and resid 146 through 170 Processing helix chain 'CL' and resid 172 through 187 removed outlier: 4.759A pdb=" N GLYCL 181 " --> pdb=" O VALCL 177 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N LEUCL 182 " --> pdb=" O ASNCL 178 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N LYSCL 183 " --> pdb=" O THRCL 179 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N GLUCL 184 " --> pdb=" O ARGCL 180 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VALCL 185 " --> pdb=" O GLYCL 181 " (cutoff:3.500A) Processing helix chain 'CL' and resid 191 through 211 Processing helix chain 'CL' and resid 214 through 234 removed outlier: 5.240A pdb=" N ILECL 219 " --> pdb=" O GLNCL 215 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N VALCL 220 " --> pdb=" O ALACL 216 " (cutoff:3.500A) Proline residue: CL 234 - end of helix Processing helix chain 'CL' and resid 254 through 261 removed outlier: 3.889A pdb=" N PHECL 258 " --> pdb=" O PROCL 254 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ASNCL 259 " --> pdb=" O GLNCL 255 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALACL 260 " --> pdb=" O SERCL 256 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALACL 261 " --> pdb=" O TYRCL 257 " (cutoff:3.500A) No H-bonds generated for 'chain 'CL' and resid 254 through 261' Processing helix chain 'CL' and resid 274 through 291 Processing helix chain 'CL' and resid 293 through 298 Processing helix chain 'CL' and resid 302 through 312 removed outlier: 3.785A pdb=" N GLNCL 308 " --> pdb=" O TYRCL 304 " (cutoff:3.500A) Processing helix chain 'CL' and resid 315 through 326 Processing helix chain 'CL' and resid 327 through 333 removed outlier: 3.769A pdb=" N GLNCL 332 " --> pdb=" O LEUCL 328 " (cutoff:3.500A) Processing helix chain 'CL' and resid 338 through 350 Processing helix chain 'CL' and resid 357 through 371 Processing helix chain 'CL' and resid 372 through 383 removed outlier: 4.166A pdb=" N SERCL 383 " --> pdb=" O ALACL 379 " (cutoff:3.500A) Processing helix chain 'CL' and resid 384 through 390 Processing helix chain 'CL' and resid 410 through 420 removed outlier: 3.625A pdb=" N SERCL 419 " --> pdb=" O GLNCL 415 " (cutoff:3.500A) removed outlier: 5.737A pdb=" N TYRCL 420 " --> pdb=" O ASPCL 416 " (cutoff:3.500A) Processing helix chain 'CL' and resid 421 through 426 removed outlier: 3.562A pdb=" N ARGCL 425 " --> pdb=" O SERCL 421 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N LYSCL 426 " --> pdb=" O ALACL 422 " (cutoff:3.500A) No H-bonds generated for 'chain 'CL' and resid 421 through 426' Processing helix chain 'CL' and resid 428 through 440 removed outlier: 3.602A pdb=" N THRCL 432 " --> pdb=" O PROCL 428 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASPCL 438 " --> pdb=" O PHECL 434 " (cutoff:3.500A) Proline residue: CL 440 - end of helix Processing helix chain 'CL' and resid 535 through 552 removed outlier: 5.454A pdb=" N THRCL 539 " --> pdb=" O GLYCL 535 " (cutoff:3.500A) Processing helix chain 'CL' and resid 561 through 571 Processing helix chain 'CL' and resid 574 through 585 Processing helix chain 'CL' and resid 586 through 592 Processing helix chain 'CL' and resid 597 through 610 Processing helix chain 'CL' and resid 616 through 630 Processing helix chain 'CL' and resid 631 through 642 Processing helix chain 'CL' and resid 643 through 649 Processing helix chain 'CL' and resid 661 through 670 Processing helix chain 'CL' and resid 676 through 681 removed outlier: 5.285A pdb=" N GLYCL 680 " --> pdb=" O ARGCL 676 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N GLNCL 681 " --> pdb=" O GLUCL 677 " (cutoff:3.500A) No H-bonds generated for 'chain 'CL' and resid 676 through 681' Processing helix chain 'CL' and resid 689 through 697 removed outlier: 5.451A pdb=" N VALCL 697 " --> pdb=" O GLUCL 693 " (cutoff:3.500A) Processing helix chain 'CL' and resid 702 through 712 removed outlier: 3.792A pdb=" N ASNCL 711 " --> pdb=" O ALACL 707 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLNCL 712 " --> pdb=" O TYRCL 708 " (cutoff:3.500A) Processing helix chain 'CL' and resid 716 through 721 removed outlier: 4.029A pdb=" N THRCL 721 " --> pdb=" O GLNCL 717 " (cutoff:3.500A) Processing helix chain 'CL' and resid 731 through 748 Processing helix chain 'CL' and resid 760 through 770 Processing helix chain 'CL' and resid 773 through 784 Processing helix chain 'CL' and resid 785 through 791 Processing helix chain 'CL' and resid 796 through 809 Processing helix chain 'CL' and resid 815 through 829 Processing helix chain 'CL' and resid 830 through 841 Processing helix chain 'CL' and resid 842 through 848 Processing helix chain 'CL' and resid 864 through 875 removed outlier: 4.100A pdb=" N LYSCL 875 " --> pdb=" O ARGCL 871 " (cutoff:3.500A) Processing helix chain 'CL' and resid 493 through 498 Proline residue: CL 498 - end of helix No H-bonds generated for 'chain 'CL' and resid 493 through 498' Processing helix chain 'BF' and resid 195 through 203 removed outlier: 4.397A pdb=" N GLUBF 199 " --> pdb=" O VALBF 195 " (cutoff:3.500A) Processing helix chain 'BF' and resid 205 through 210 removed outlier: 5.266A pdb=" N LEUBF 210 " --> pdb=" O GLNBF 206 " (cutoff:3.500A) Processing helix chain 'BF' and resid 216 through 226 removed outlier: 4.436A pdb=" N GLYBF 220 " --> pdb=" O METBF 216 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N METBF 221 " --> pdb=" O ASNBF 217 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ASNBF 226 " --> pdb=" O ALABF 222 " (cutoff:3.500A) Processing helix chain 'BF' and resid 236 through 241 removed outlier: 4.053A pdb=" N ILEBF 240 " --> pdb=" O SERBF 236 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N ASNBF 241 " --> pdb=" O ALABF 237 " (cutoff:3.500A) No H-bonds generated for 'chain 'BF' and resid 236 through 241' Processing helix chain 'CN' and resid 195 through 203 removed outlier: 4.355A pdb=" N GLUCN 199 " --> pdb=" O VALCN 195 " (cutoff:3.500A) Processing helix chain 'CN' and resid 205 through 210 removed outlier: 3.705A pdb=" N LYSCN 209 " --> pdb=" O PROCN 205 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N LEUCN 210 " --> pdb=" O GLNCN 206 " (cutoff:3.500A) No H-bonds generated for 'chain 'CN' and resid 205 through 210' Processing helix chain 'CN' and resid 216 through 226 removed outlier: 4.692A pdb=" N GLYCN 220 " --> pdb=" O METCN 216 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N METCN 221 " --> pdb=" O ASNCN 217 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASNCN 226 " --> pdb=" O ALACN 222 " (cutoff:3.500A) Processing helix chain 'CN' and resid 236 through 241 removed outlier: 4.125A pdb=" N ILECN 240 " --> pdb=" O SERCN 236 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N ASNCN 241 " --> pdb=" O ALACN 237 " (cutoff:3.500A) No H-bonds generated for 'chain 'CN' and resid 236 through 241' Processing helix chain 'BG' and resid 104 through 118 removed outlier: 4.099A pdb=" N ASNBG 108 " --> pdb=" O GLYBG 104 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ARGBG 109 " --> pdb=" O PROBG 105 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N PHEBG 110 " --> pdb=" O SERBG 106 " (cutoff:3.500A) Processing helix chain 'BG' and resid 83 through 88 removed outlier: 3.804A pdb=" N ALABG 87 " --> pdb=" O SERBG 84 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N PHEBG 88 " --> pdb=" O GLNBG 85 " (cutoff:3.500A) Processing helix chain 'CO' and resid 104 through 118 removed outlier: 4.366A pdb=" N ASNCO 108 " --> pdb=" O GLYCO 104 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ARGCO 109 " --> pdb=" O PROCO 105 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N PHECO 110 " --> pdb=" O SERCO 106 " (cutoff:3.500A) Processing helix chain 'CO' and resid 83 through 88 removed outlier: 4.191A pdb=" N VALCO 86 " --> pdb=" O PROCO 83 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ALACO 87 " --> pdb=" O SERCO 84 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N PHECO 88 " --> pdb=" O GLNCO 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'CO' and resid 83 through 88' Processing helix chain 'DE' and resid 214 through 226 removed outlier: 4.579A pdb=" N PHEDE 218 " --> pdb=" O ASNDE 214 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N GLYDE 220 " --> pdb=" O METDE 216 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N METDE 221 " --> pdb=" O ASNDE 217 " (cutoff:3.500A) Processing helix chain 'DF' and resid 215 through 226 removed outlier: 3.831A pdb=" N LEUDF 219 " --> pdb=" O PRODF 215 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N GLYDF 220 " --> pdb=" O METDF 216 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N METDF 221 " --> pdb=" O ASNDF 217 " (cutoff:3.500A) Processing helix chain 'DV' and resid 214 through 226 removed outlier: 4.380A pdb=" N PHEDV 218 " --> pdb=" O ASNDV 214 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N GLYDV 220 " --> pdb=" O METDV 216 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N METDV 221 " --> pdb=" O ASNDV 217 " (cutoff:3.500A) Processing helix chain 'DV' and resid 241 through 246 removed outlier: 4.014A pdb=" N SERDV 245 " --> pdb=" O ASNDV 241 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N VALDV 246 " --> pdb=" O ILEDV 242 " (cutoff:3.500A) No H-bonds generated for 'chain 'DV' and resid 241 through 246' Processing helix chain 'DW' and resid 216 through 226 removed outlier: 4.533A pdb=" N GLYDW 220 " --> pdb=" O METDW 216 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N METDW 221 " --> pdb=" O ASNDW 217 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'BA' and resid 26 through 31 removed outlier: 6.672A pdb=" N THRBA 7 " --> pdb=" O VALBA 51 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'BA' and resid 4 through 7 Processing sheet with id= 3, first strand: chain 'CI' and resid 26 through 31 removed outlier: 6.690A pdb=" N THRCI 7 " --> pdb=" O VALCI 51 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'CI' and resid 4 through 7 Processing sheet with id= 5, first strand: chain 'BB' and resid 28 through 31 removed outlier: 6.797A pdb=" N THRBB 7 " --> pdb=" O VALBB 51 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'BB' and resid 4 through 7 Processing sheet with id= 7, first strand: chain 'CJ' and resid 28 through 31 removed outlier: 6.593A pdb=" N THRCJ 7 " --> pdb=" O VALCJ 51 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'CJ' and resid 4 through 7 Processing sheet with id= 9, first strand: chain 'DD' and resid 28 through 31 removed outlier: 6.531A pdb=" N THRDD 7 " --> pdb=" O VALDD 51 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'DD' and resid 4 through 7 Processing sheet with id= 11, first strand: chain 'DU' and resid 28 through 31 removed outlier: 6.794A pdb=" N THRDU 7 " --> pdb=" O VALDU 51 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'DU' and resid 4 through 7 Processing sheet with id= 13, first strand: chain 'BD' and resid 510 through 515 removed outlier: 8.188A pdb=" N LYSBD 511 " --> pdb=" O TYRBD 656 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N TYRBD 656 " --> pdb=" O LYSBD 511 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N PHEBD 513 " --> pdb=" O VALBD 654 " (cutoff:3.500A) removed outlier: 7.471A pdb=" N ASPBD 652 " --> pdb=" O LEUBD 515 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'CL' and resid 510 through 515 removed outlier: 8.332A pdb=" N LYSCL 511 " --> pdb=" O TYRCL 656 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N TYRCL 656 " --> pdb=" O LYSCL 511 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N PHECL 513 " --> pdb=" O VALCL 654 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N ASPCL 652 " --> pdb=" O LEUCL 515 " (cutoff:3.500A) 7882 hydrogen bonds defined for protein. 23607 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 45.34 Time building geometry restraints manager: 33.57 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 25800 1.33 - 1.45: 22608 1.45 - 1.58: 60152 1.58 - 1.70: 16 1.70 - 1.82: 1016 Bond restraints: 109592 Sorted by residual: bond pdb=" C GLUBD 752 " pdb=" N PROBD 753 " ideal model delta sigma weight residual 1.334 1.379 -0.045 8.40e-03 1.42e+04 2.92e+01 bond pdb=" C ALABD 422 " pdb=" N PROBD 423 " ideal model delta sigma weight residual 1.334 1.379 -0.045 8.40e-03 1.42e+04 2.90e+01 bond pdb=" C1B CYCCQ 200 " pdb=" CHB CYCCQ 200 " ideal model delta sigma weight residual 1.350 1.438 -0.088 2.00e-02 2.50e+03 1.93e+01 bond pdb=" C1B CYCDR 200 " pdb=" CHB CYCDR 200 " ideal model delta sigma weight residual 1.350 1.437 -0.087 2.00e-02 2.50e+03 1.91e+01 bond pdb=" C1B CYCBO 200 " pdb=" CHB CYCBO 200 " ideal model delta sigma weight residual 1.350 1.436 -0.086 2.00e-02 2.50e+03 1.87e+01 ... (remaining 109587 not shown) Histogram of bond angle deviations from ideal: 91.27 - 100.98: 425 100.98 - 110.69: 30259 110.69 - 120.41: 73732 120.41 - 130.12: 43585 130.12 - 139.83: 507 Bond angle restraints: 148508 Sorted by residual: angle pdb=" C GLYCR 120 " pdb=" N THRCR 121 " pdb=" CA THRCR 121 " ideal model delta sigma weight residual 120.94 135.56 -14.62 1.90e+00 2.77e-01 5.92e+01 angle pdb=" N SERCL 256 " pdb=" CA SERCL 256 " pdb=" C SERCL 256 " ideal model delta sigma weight residual 114.62 107.06 7.56 1.14e+00 7.69e-01 4.40e+01 angle pdb=" CG1 ILEBM 9 " pdb=" CB ILEBM 9 " pdb=" CG2 ILEBM 9 " ideal model delta sigma weight residual 110.70 91.27 19.43 3.00e+00 1.11e-01 4.20e+01 angle pdb=" C TYRDO 73 " pdb=" N THRDO 74 " pdb=" CA THRDO 74 " ideal model delta sigma weight residual 121.54 133.66 -12.12 1.91e+00 2.74e-01 4.03e+01 angle pdb=" CA GLUCR 114 " pdb=" CB GLUCR 114 " pdb=" CG GLUCR 114 " ideal model delta sigma weight residual 114.10 126.37 -12.27 2.00e+00 2.50e-01 3.76e+01 ... (remaining 148503 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.65: 61361 17.65 - 35.29: 4989 35.29 - 52.94: 1198 52.94 - 70.59: 356 70.59 - 88.23: 108 Dihedral angle restraints: 68012 sinusoidal: 28244 harmonic: 39768 Sorted by residual: dihedral pdb=" CA GLYBJ 108 " pdb=" C GLYBJ 108 " pdb=" N LEUBJ 109 " pdb=" CA LEUBJ 109 " ideal model delta harmonic sigma weight residual 180.00 143.28 36.72 0 5.00e+00 4.00e-02 5.39e+01 dihedral pdb=" CA SERCX 33 " pdb=" C SERCX 33 " pdb=" N GLYCX 34 " pdb=" CA GLYCX 34 " ideal model delta harmonic sigma weight residual 180.00 152.64 27.36 0 5.00e+00 4.00e-02 2.99e+01 dihedral pdb=" CA THRAE 19 " pdb=" C THRAE 19 " pdb=" N SERAE 20 " pdb=" CA SERAE 20 " ideal model delta harmonic sigma weight residual -180.00 -154.14 -25.86 0 5.00e+00 4.00e-02 2.68e+01 ... (remaining 68009 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.109: 15851 0.109 - 0.217: 715 0.217 - 0.326: 43 0.326 - 0.435: 5 0.435 - 0.543: 68 Chirality restraints: 16682 Sorted by residual: chirality pdb=" C2C CYCAR 200 " pdb=" C1C CYCAR 200 " pdb=" C3C CYCAR 200 " pdb=" CMC CYCAR 200 " both_signs ideal model delta sigma weight residual False -2.52 -3.07 0.54 2.00e-01 2.50e+01 7.38e+00 chirality pdb=" C2C CYCBA 200 " pdb=" C1C CYCBA 200 " pdb=" C3C CYCBA 200 " pdb=" CMC CYCBA 200 " both_signs ideal model delta sigma weight residual False -2.52 -3.07 0.54 2.00e-01 2.50e+01 7.32e+00 chirality pdb=" C2C CYCCU 200 " pdb=" C1C CYCCU 200 " pdb=" C3C CYCCU 200 " pdb=" CMC CYCCU 200 " both_signs ideal model delta sigma weight residual False -2.52 -3.06 0.53 2.00e-01 2.50e+01 7.11e+00 ... (remaining 16679 not shown) Planarity restraints: 19044 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLUBK 135 " 0.018 2.00e-02 2.50e+03 3.62e-02 1.31e+01 pdb=" CD GLUBK 135 " -0.063 2.00e-02 2.50e+03 pdb=" OE1 GLUBK 135 " 0.022 2.00e-02 2.50e+03 pdb=" OE2 GLUBK 135 " 0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VALCL 532 " -0.018 2.00e-02 2.50e+03 3.61e-02 1.30e+01 pdb=" C VALCL 532 " 0.062 2.00e-02 2.50e+03 pdb=" O VALCL 532 " -0.024 2.00e-02 2.50e+03 pdb=" N LYSCL 533 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C THRCW 121 " 0.052 5.00e-02 4.00e+02 7.95e-02 1.01e+01 pdb=" N PROCW 122 " -0.138 5.00e-02 4.00e+02 pdb=" CA PROCW 122 " 0.042 5.00e-02 4.00e+02 pdb=" CD PROCW 122 " 0.043 5.00e-02 4.00e+02 ... (remaining 19041 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 21505 2.77 - 3.30: 109451 3.30 - 3.84: 203035 3.84 - 4.37: 226480 4.37 - 4.90: 386617 Nonbonded interactions: 947088 Sorted by model distance: nonbonded pdb=" OD1 ASPBP 64 " pdb=" OG SERBV 124 " model vdw 2.240 2.440 nonbonded pdb=" OH TYRDJ 87 " pdb=" O GLNDU 19 " model vdw 2.246 2.440 nonbonded pdb=" O GLYCZ 111 " pdb=" OG1 THRCZ 115 " model vdw 2.254 2.440 nonbonded pdb=" OH TYRBS 94 " pdb=" O ARGCL 33 " model vdw 2.256 2.440 nonbonded pdb=" OG1 THRAC 5 " pdb=" OD2 ASPAD 3 " model vdw 2.258 2.440 ... (remaining 947083 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'AA' selection = chain 'AC' selection = chain 'AH' selection = chain 'AJ' selection = chain 'AN' selection = chain 'AP' selection = chain 'AR' selection = chain 'AV' selection = chain 'AX' selection = chain 'AZ' selection = chain 'BH' selection = chain 'BJ' selection = chain 'BO' selection = chain 'BQ' selection = chain 'BU' selection = chain 'BW' selection = chain 'BY' selection = chain 'CB' selection = chain 'CD' selection = chain 'CF' selection = chain 'CP' selection = chain 'CR' selection = chain 'CT' selection = chain 'CW' selection = chain 'CY' selection = chain 'DA' selection = chain 'DG' selection = chain 'DI' selection = chain 'DK' selection = chain 'DN' selection = chain 'DP' selection = chain 'DR' } ncs_group { reference = (chain 'AB' and resid 1 through 161) selection = (chain 'AD' and resid 1 through 161) selection = chain 'AF' selection = (chain 'AI' and resid 1 through 161) selection = (chain 'AL' and resid 1 through 161) selection = (chain 'AO' and resid 1 through 161) selection = (chain 'AQ' and resid 1 through 161) selection = chain 'AS' selection = (chain 'AU' and resid 1 through 161) selection = (chain 'AW' and resid 1 through 161) selection = (chain 'AY' and resid 1 through 161) selection = (chain 'BI' and resid 1 through 161) selection = (chain 'BK' and resid 1 through 161) selection = chain 'BM' selection = (chain 'BP' and resid 1 through 161) selection = (chain 'BS' and resid 1 through 161) selection = (chain 'BV' and resid 1 through 161) selection = (chain 'BX' and resid 1 through 161) selection = chain 'BZ' selection = (chain 'CC' and resid 1 through 161) selection = (chain 'CE' and resid 1 through 161) selection = (chain 'CG' and resid 1 through 161) selection = (chain 'CQ' and resid 1 through 161) selection = (chain 'CS' and resid 1 through 161) selection = (chain 'CU' and resid 1 through 161) selection = (chain 'CX' and resid 1 through 161) selection = (chain 'CZ' and resid 1 through 161) selection = (chain 'DB' and resid 1 through 161) selection = (chain 'DH' and resid 1 through 161) selection = (chain 'DJ' and resid 1 through 161) selection = (chain 'DL' and resid 1 through 161) selection = (chain 'DO' and resid 1 through 161) selection = (chain 'DQ' and resid 1 through 161) selection = (chain 'DS' and resid 1 through 161) } ncs_group { reference = chain 'AE' selection = chain 'BL' } ncs_group { reference = chain 'AK' selection = chain 'BR' } ncs_group { reference = (chain 'BA' and resid 1 through 67) selection = chain 'BB' selection = (chain 'CI' and resid 1 through 67) selection = chain 'CJ' selection = chain 'DD' selection = chain 'DU' } ncs_group { reference = chain 'BD' selection = chain 'CL' } ncs_group { reference = (chain 'BF' and (resid 196 through 248 or (resid 249 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name NE or name CZ or name N \ H1 or name NH2)))) selection = (chain 'CN' and (resid 196 through 248 or (resid 249 and (name N or name CA or n \ ame C or name O or name CB or name CG or name CD or name NE or name CZ or name N \ H1 or name NH2)))) selection = chain 'DE' selection = chain 'DF' selection = chain 'DV' selection = chain 'DW' } ncs_group { reference = chain 'BG' selection = chain 'CO' } 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: 0.960 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: 9.750 Check model and map are aligned: 1.180 Set scattering table: 0.710 Process input model: 229.310 Find NCS groups from input model: 7.340 Set up NCS constraints: 2.310 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:8.690 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 260.320 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8639 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.100 109592 Z= 0.454 Angle : 1.082 19.431 148508 Z= 0.515 Chirality : 0.061 0.543 16682 Planarity : 0.006 0.092 19044 Dihedral : 14.595 88.232 42680 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 6.50 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.40 % Favored : 97.59 % Rotamer: Outliers : 1.49 % Allowed : 9.23 % Favored : 89.28 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.25 (0.06), residues: 13580 helix: -0.56 (0.04), residues: 10380 sheet: -1.12 (0.55), residues: 80 loop : -1.19 (0.11), residues: 3120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRPBB 36 HIS 0.008 0.002 HISBR 159 PHE 0.030 0.002 PHEAR 153 TYR 0.043 0.002 TYRDL 88 ARG 0.008 0.001 ARGCR 25 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4846 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 4682 time to evaluate : 8.383 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 41 GLU cc_start: 0.8395 (mm-30) cc_final: 0.8138 (mm-30) REVERT: AA 80 THR cc_start: 0.8220 (p) cc_final: 0.7936 (t) REVERT: AA 96 VAL cc_start: 0.9167 (t) cc_final: 0.8846 (p) REVERT: AA 114 GLU cc_start: 0.9296 (mp0) cc_final: 0.8870 (mp0) REVERT: AA 123 ILE cc_start: 0.7914 (tp) cc_final: 0.7650 (tp) REVERT: AA 131 ARG cc_start: 0.9101 (ttm110) cc_final: 0.8542 (ttm110) REVERT: AA 135 GLU cc_start: 0.8553 (mt-10) cc_final: 0.8183 (mp0) REVERT: AA 152 TYR cc_start: 0.7607 (m-80) cc_final: 0.7215 (m-80) REVERT: AA 160 MET cc_start: 0.7485 (ttp) cc_final: 0.7236 (tmm) REVERT: AB 3 ASP cc_start: 0.8472 (p0) cc_final: 0.8095 (p0) REVERT: AB 10 ASN cc_start: 0.8726 (t0) cc_final: 0.8370 (t0) REVERT: AB 13 ASP cc_start: 0.9003 (t70) cc_final: 0.8725 (t0) REVERT: AB 39 ARG cc_start: 0.9337 (ttp-110) cc_final: 0.9023 (ptp-170) REVERT: AB 44 ILE cc_start: 0.9403 (mt) cc_final: 0.9089 (tp) REVERT: AB 75 THR cc_start: 0.9062 (p) cc_final: 0.8698 (t) REVERT: AB 77 ARG cc_start: 0.8331 (ttm110) cc_final: 0.7533 (mmm-85) REVERT: AB 82 ILE cc_start: 0.9496 (pt) cc_final: 0.9266 (pp) REVERT: AB 96 MET cc_start: 0.9259 (tmm) cc_final: 0.8728 (tmm) REVERT: AB 117 ASN cc_start: 0.9499 (m110) cc_final: 0.9224 (m-40) REVERT: AB 123 ILE cc_start: 0.8510 (mp) cc_final: 0.8090 (mp) REVERT: AB 130 ILE cc_start: 0.9647 (mm) cc_final: 0.9427 (tt) REVERT: AB 131 GLN cc_start: 0.9364 (mm-40) cc_final: 0.8824 (mm-40) REVERT: AB 160 LEU cc_start: 0.9089 (mm) cc_final: 0.8791 (tm) REVERT: AC 3 ILE cc_start: 0.8424 (mm) cc_final: 0.8182 (mm) REVERT: AC 14 GLU cc_start: 0.8536 (tp30) cc_final: 0.8309 (tp30) REVERT: AC 22 GLU cc_start: 0.8991 (mt-10) cc_final: 0.8747 (mt-10) REVERT: AC 50 ILE cc_start: 0.9054 (mm) cc_final: 0.8637 (mm) REVERT: AC 53 GLN cc_start: 0.9518 (mt0) cc_final: 0.9194 (mt0) REVERT: AC 57 ARG cc_start: 0.9176 (ttm110) cc_final: 0.8930 (ttm110) REVERT: AC 64 ASP cc_start: 0.8363 (p0) cc_final: 0.8028 (p0) REVERT: AC 77 MET cc_start: 0.8717 (mmp) cc_final: 0.8326 (mmp) REVERT: AC 82 LEU cc_start: 0.9433 (mm) cc_final: 0.9160 (mm) REVERT: AC 87 TYR cc_start: 0.8595 (m-10) cc_final: 0.8264 (m-10) REVERT: AC 106 GLU cc_start: 0.8839 (tp30) cc_final: 0.8294 (tp30) REVERT: AC 107 ILE cc_start: 0.8670 (mp) cc_final: 0.8402 (mp) REVERT: AC 117 ARG cc_start: 0.9153 (ttm110) cc_final: 0.8839 (ttp80) REVERT: AC 128 GLN cc_start: 0.9411 (tp-100) cc_final: 0.9169 (tp-100) REVERT: AC 148 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8791 (mp0) REVERT: AC 159 LYS cc_start: 0.9401 (tptp) cc_final: 0.9147 (tptp) REVERT: AC 160 MET cc_start: 0.8364 (mpp) cc_final: 0.7411 (tpt) REVERT: AD 10 ASN cc_start: 0.9403 (m110) cc_final: 0.9073 (m110) REVERT: AD 13 ASP cc_start: 0.8942 (t70) cc_final: 0.8512 (t70) REVERT: AD 47 ASN cc_start: 0.8918 (m110) cc_final: 0.8546 (m110) REVERT: AD 71 ASN cc_start: 0.8591 (t0) cc_final: 0.7733 (t0) REVERT: AD 96 MET cc_start: 0.8939 (tmm) cc_final: 0.8688 (tmm) REVERT: AD 117 ASN cc_start: 0.9265 (m-40) cc_final: 0.8988 (m-40) REVERT: AD 127 VAL cc_start: 0.9331 (t) cc_final: 0.9000 (m) REVERT: AD 128 GLN cc_start: 0.9489 (mt0) cc_final: 0.9202 (mt0) REVERT: AD 130 ILE cc_start: 0.8480 (mm) cc_final: 0.8091 (mm) REVERT: AD 131 GLN cc_start: 0.9309 (mm110) cc_final: 0.9059 (mm-40) REVERT: AE 17 TYR cc_start: 0.8553 (m-80) cc_final: 0.7904 (m-80) REVERT: AE 19 THR cc_start: 0.8066 (p) cc_final: 0.7684 (p) REVERT: AE 38 ARG cc_start: 0.9150 (ttp-170) cc_final: 0.8877 (ttp-110) REVERT: AE 41 GLU cc_start: 0.8867 (pt0) cc_final: 0.8389 (pp20) REVERT: AE 46 ASN cc_start: 0.8957 (t0) cc_final: 0.7980 (t0) REVERT: AE 61 LYS cc_start: 0.9553 (tttm) cc_final: 0.9164 (tmtp) REVERT: AE 83 ARG cc_start: 0.9198 (tmm-80) cc_final: 0.8713 (tmm-80) REVERT: AE 117 ASN cc_start: 0.8521 (m-40) cc_final: 0.7873 (m-40) REVERT: AE 128 ASP cc_start: 0.9235 (m-30) cc_final: 0.8996 (m-30) REVERT: AE 135 ASP cc_start: 0.9075 (m-30) cc_final: 0.8788 (m-30) REVERT: AF 2 GLN cc_start: 0.8047 (pp30) cc_final: 0.7323 (pp30) REVERT: AF 15 GLN cc_start: 0.9120 (mt0) cc_final: 0.8669 (tm-30) REVERT: AF 83 ARG cc_start: 0.9002 (ttp-170) cc_final: 0.8588 (ttp-170) REVERT: AF 96 MET cc_start: 0.8928 (ppp) cc_final: 0.8589 (ptt) REVERT: AF 107 ARG cc_start: 0.9080 (mtt180) cc_final: 0.8850 (mtt180) REVERT: AH 77 MET cc_start: 0.8833 (mmt) cc_final: 0.8602 (mmp) REVERT: AH 144 ASP cc_start: 0.8957 (p0) cc_final: 0.8755 (p0) REVERT: AI 47 ASN cc_start: 0.8741 (m110) cc_final: 0.8532 (m-40) REVERT: AI 82 ILE cc_start: 0.9295 (mm) cc_final: 0.8659 (mp) REVERT: AI 86 ASP cc_start: 0.8783 (m-30) cc_final: 0.8538 (m-30) REVERT: AI 106 GLU cc_start: 0.7610 (tm-30) cc_final: 0.7174 (tm-30) REVERT: AJ 73 TYR cc_start: 0.9243 (t80) cc_final: 0.8938 (t80) REVERT: AJ 86 ASP cc_start: 0.8815 (t70) cc_final: 0.8598 (t70) REVERT: AJ 154 ASP cc_start: 0.8474 (m-30) cc_final: 0.8192 (m-30) REVERT: AK 1 MET cc_start: 0.8972 (tmm) cc_final: 0.8575 (ttp) REVERT: AK 13 ASP cc_start: 0.8574 (t0) cc_final: 0.8229 (t0) REVERT: AK 43 MET cc_start: 0.8813 (tmm) cc_final: 0.8609 (tmt) REVERT: AK 101 ASP cc_start: 0.8472 (t70) cc_final: 0.8244 (t70) REVERT: AK 132 GLN cc_start: 0.9014 (mm110) cc_final: 0.8525 (mm-40) REVERT: AK 139 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8592 (mm-30) REVERT: AK 153 ILE cc_start: 0.9571 (OUTLIER) cc_final: 0.9195 (mp) REVERT: AK 158 ASP cc_start: 0.8880 (m-30) cc_final: 0.8630 (m-30) REVERT: AL 26 LYS cc_start: 0.9498 (mtpp) cc_final: 0.9202 (mtpp) REVERT: AL 27 LEU cc_start: 0.9766 (mt) cc_final: 0.9521 (mt) REVERT: AL 64 ASP cc_start: 0.8416 (p0) cc_final: 0.8185 (p0) REVERT: AL 100 ASP cc_start: 0.8313 (t0) cc_final: 0.8063 (t0) REVERT: AN 37 LEU cc_start: 0.9462 (mt) cc_final: 0.8616 (mt) REVERT: AN 51 VAL cc_start: 0.8865 (m) cc_final: 0.8664 (t) REVERT: AN 64 ASP cc_start: 0.8977 (p0) cc_final: 0.8705 (p0) REVERT: AN 100 ASP cc_start: 0.8128 (t70) cc_final: 0.7694 (t70) REVERT: AN 141 MET cc_start: 0.8203 (tmm) cc_final: 0.7462 (tmt) REVERT: AN 144 ASP cc_start: 0.9104 (p0) cc_final: 0.8898 (p0) REVERT: AN 145 ASP cc_start: 0.8635 (OUTLIER) cc_final: 0.7942 (p0) REVERT: AN 154 ASP cc_start: 0.9101 (m-30) cc_final: 0.8756 (m-30) REVERT: AO 39 ARG cc_start: 0.8758 (ttm110) cc_final: 0.8544 (ttp80) REVERT: AP 22 GLU cc_start: 0.9018 (mt-10) cc_final: 0.8726 (mt-10) REVERT: AP 24 ASP cc_start: 0.8744 (m-30) cc_final: 0.8519 (m-30) REVERT: AP 73 TYR cc_start: 0.8774 (t80) cc_final: 0.7851 (t80) REVERT: AQ 13 ASP cc_start: 0.8542 (t0) cc_final: 0.8142 (t0) REVERT: AQ 64 ASP cc_start: 0.8933 (p0) cc_final: 0.8722 (p0) REVERT: AQ 154 ASP cc_start: 0.8853 (m-30) cc_final: 0.8501 (m-30) REVERT: AR 6 LYS cc_start: 0.9172 (ttmm) cc_final: 0.8744 (ttmm) REVERT: AR 10 ASN cc_start: 0.8962 (m-40) cc_final: 0.8179 (m-40) REVERT: AR 14 GLU cc_start: 0.8204 (mp0) cc_final: 0.7673 (mp0) REVERT: AR 24 ASP cc_start: 0.8475 (m-30) cc_final: 0.8255 (m-30) REVERT: AR 60 GLN cc_start: 0.9037 (mm110) cc_final: 0.8779 (mm110) REVERT: AR 73 TYR cc_start: 0.9249 (t80) cc_final: 0.8926 (t80) REVERT: AR 80 THR cc_start: 0.9548 (OUTLIER) cc_final: 0.9284 (p) REVERT: AR 100 ASP cc_start: 0.8012 (t70) cc_final: 0.7571 (t70) REVERT: AR 144 ASP cc_start: 0.8970 (p0) cc_final: 0.8723 (p0) REVERT: AR 155 PHE cc_start: 0.8840 (t80) cc_final: 0.8615 (t80) REVERT: AS 24 MET cc_start: 0.9266 (mmm) cc_final: 0.8913 (mpp) REVERT: AS 28 LYS cc_start: 0.9471 (mtmt) cc_final: 0.9261 (mtmm) REVERT: AS 53 LYS cc_start: 0.9102 (tttp) cc_final: 0.8827 (tttp) REVERT: AS 87 TYR cc_start: 0.9115 (m-80) cc_final: 0.8885 (m-80) REVERT: AU 71 ASN cc_start: 0.8764 (t0) cc_final: 0.8275 (t0) REVERT: AU 72 MET cc_start: 0.9250 (tmm) cc_final: 0.9041 (tmm) REVERT: AU 83 ARG cc_start: 0.8956 (ttp-170) cc_final: 0.8679 (ttp-170) REVERT: AU 84 ASP cc_start: 0.9050 (m-30) cc_final: 0.8333 (m-30) REVERT: AU 85 LEU cc_start: 0.9594 (mt) cc_final: 0.9332 (mm) REVERT: AU 100 ASP cc_start: 0.8101 (t0) cc_final: 0.7609 (t0) REVERT: AU 105 ASP cc_start: 0.8809 (p0) cc_final: 0.7870 (p0) REVERT: AU 113 LYS cc_start: 0.8830 (ttpt) cc_final: 0.8489 (tmmt) REVERT: AU 147 LYS cc_start: 0.9528 (tptp) cc_final: 0.9290 (tppt) REVERT: AV 10 ASN cc_start: 0.9089 (m110) cc_final: 0.8737 (m-40) REVERT: AV 26 ILE cc_start: 0.9502 (mt) cc_final: 0.9259 (pt) REVERT: AV 50 ILE cc_start: 0.8987 (mm) cc_final: 0.8750 (mm) REVERT: AV 53 GLN cc_start: 0.9114 (mt0) cc_final: 0.8861 (mt0) REVERT: AV 56 ASP cc_start: 0.9077 (m-30) cc_final: 0.8857 (m-30) REVERT: AV 100 ASP cc_start: 0.7405 (t0) cc_final: 0.6934 (t0) REVERT: AV 105 GLU cc_start: 0.8690 (mp0) cc_final: 0.8315 (mp0) REVERT: AV 148 GLU cc_start: 0.8451 (tp30) cc_final: 0.8087 (tp30) REVERT: AV 160 MET cc_start: 0.8927 (mmp) cc_final: 0.8094 (mpp) REVERT: AW 15 GLN cc_start: 0.8415 (pm20) cc_final: 0.7938 (pm20) REVERT: AW 44 ILE cc_start: 0.9660 (mt) cc_final: 0.9448 (pp) REVERT: AW 47 ASN cc_start: 0.9054 (m110) cc_final: 0.8771 (p0) REVERT: AW 51 ILE cc_start: 0.9181 (mt) cc_final: 0.8618 (tt) REVERT: AW 83 ARG cc_start: 0.8640 (ttp-110) cc_final: 0.8193 (ttp80) REVERT: AW 88 TYR cc_start: 0.8743 (m-10) cc_final: 0.8526 (m-80) REVERT: AW 96 MET cc_start: 0.8999 (tmm) cc_final: 0.8786 (tmm) REVERT: AW 100 ASP cc_start: 0.8628 (t0) cc_final: 0.8326 (t0) REVERT: AX 6 LYS cc_start: 0.8968 (tttt) cc_final: 0.8699 (mtpt) REVERT: AX 37 LEU cc_start: 0.8773 (pp) cc_final: 0.8572 (tp) REVERT: AX 48 GLU cc_start: 0.9110 (tp30) cc_final: 0.8596 (tp30) REVERT: AX 57 ARG cc_start: 0.9126 (ttp80) cc_final: 0.7688 (ptm160) REVERT: AX 64 ASP cc_start: 0.8014 (p0) cc_final: 0.7803 (p0) REVERT: AX 107 ILE cc_start: 0.9436 (tp) cc_final: 0.9185 (tp) REVERT: AX 114 GLU cc_start: 0.8461 (pm20) cc_final: 0.8161 (tp30) REVERT: AX 117 ARG cc_start: 0.8916 (ttm170) cc_final: 0.8685 (ttp-110) REVERT: AX 128 GLN cc_start: 0.9028 (tp-100) cc_final: 0.8128 (tp-100) REVERT: AX 132 GLU cc_start: 0.8899 (mm-30) cc_final: 0.8146 (mm-30) REVERT: AX 141 MET cc_start: 0.6668 (mmt) cc_final: 0.6157 (ptm) REVERT: AY 5 ILE cc_start: 0.9477 (mt) cc_final: 0.9202 (tt) REVERT: AY 67 ARG cc_start: 0.8723 (mtm-85) cc_final: 0.8430 (mtm-85) REVERT: AY 71 ASN cc_start: 0.8460 (t0) cc_final: 0.7531 (t0) REVERT: AY 74 THR cc_start: 0.8841 (m) cc_final: 0.8519 (p) REVERT: AY 82 ILE cc_start: 0.9186 (mm) cc_final: 0.8915 (mm) REVERT: AY 86 ASP cc_start: 0.9097 (m-30) cc_final: 0.8798 (m-30) REVERT: AY 100 ASP cc_start: 0.8538 (t0) cc_final: 0.8064 (t0) REVERT: AY 117 ASN cc_start: 0.9420 (m-40) cc_final: 0.9001 (m-40) REVERT: AY 131 GLN cc_start: 0.9136 (mm-40) cc_final: 0.8406 (mm-40) REVERT: AY 147 LYS cc_start: 0.9491 (ptpp) cc_final: 0.9111 (ptpp) REVERT: AY 148 GLU cc_start: 0.9037 (mp0) cc_final: 0.8686 (mp0) REVERT: AY 154 ASP cc_start: 0.8979 (p0) cc_final: 0.8699 (m-30) REVERT: AZ 48 GLU cc_start: 0.8522 (mp0) cc_final: 0.8199 (mp0) REVERT: AZ 52 LYS cc_start: 0.8847 (mppt) cc_final: 0.8496 (mmtp) REVERT: AZ 53 GLN cc_start: 0.8814 (mp-120) cc_final: 0.8596 (mp10) REVERT: AZ 102 THR cc_start: 0.9257 (m) cc_final: 0.8949 (p) REVERT: AZ 106 GLU cc_start: 0.9003 (tm-30) cc_final: 0.8418 (pp20) REVERT: AZ 107 ILE cc_start: 0.8527 (mm) cc_final: 0.7231 (mp) REVERT: AZ 119 LEU cc_start: 0.8622 (mm) cc_final: 0.8315 (mt) REVERT: AZ 132 GLU cc_start: 0.8617 (mt-10) cc_final: 0.8351 (mt-10) REVERT: AZ 148 GLU cc_start: 0.8780 (tm-30) cc_final: 0.8347 (tm-30) REVERT: AZ 152 TYR cc_start: 0.7570 (m-80) cc_final: 0.7218 (m-80) REVERT: AZ 160 MET cc_start: 0.8672 (mmp) cc_final: 0.8446 (mmp) REVERT: BA 5 ARG cc_start: 0.9275 (tpp80) cc_final: 0.8779 (tpp80) REVERT: BA 22 LEU cc_start: 0.8778 (mp) cc_final: 0.8529 (mp) REVERT: BA 37 PHE cc_start: 0.9128 (t80) cc_final: 0.8644 (t80) REVERT: BA 39 GLU cc_start: 0.9154 (tp30) cc_final: 0.8569 (tp30) REVERT: BA 42 ARG cc_start: 0.8661 (ttp80) cc_final: 0.8380 (ttp80) REVERT: BA 52 LYS cc_start: 0.8816 (tptp) cc_final: 0.8453 (tptp) REVERT: BA 54 GLU cc_start: 0.9233 (pt0) cc_final: 0.8776 (pm20) REVERT: BB 1 MET cc_start: 0.8335 (ptm) cc_final: 0.7816 (ptt) REVERT: BB 4 PHE cc_start: 0.8412 (m-80) cc_final: 0.8204 (m-80) REVERT: BB 25 THR cc_start: 0.8930 (m) cc_final: 0.8694 (p) REVERT: BB 37 PHE cc_start: 0.8736 (t80) cc_final: 0.8446 (t80) REVERT: BB 52 LYS cc_start: 0.8054 (tmtt) cc_final: 0.7830 (tmmt) REVERT: BD 58 GLU cc_start: 0.8955 (tp30) cc_final: 0.8199 (tp30) REVERT: BD 184 GLU cc_start: 0.8274 (mp0) cc_final: 0.8039 (mp0) REVERT: BD 248 ILE cc_start: 0.9565 (mp) cc_final: 0.8916 (mp) REVERT: BD 293 ASP cc_start: 0.8566 (t0) cc_final: 0.8362 (t70) REVERT: BD 530 THR cc_start: 0.7757 (OUTLIER) cc_final: 0.7415 (p) REVERT: BD 700 ILE cc_start: 0.8454 (OUTLIER) cc_final: 0.7952 (mp) REVERT: BD 705 GLU cc_start: 0.7718 (pp20) cc_final: 0.7421 (OUTLIER) REVERT: BD 795 TYR cc_start: 0.9018 (m-80) cc_final: 0.8796 (m-80) REVERT: BD 824 GLN cc_start: 0.8433 (tm-30) cc_final: 0.8188 (tm-30) REVERT: BF 198 ASN cc_start: 0.8888 (p0) cc_final: 0.8257 (p0) REVERT: BF 202 ARG cc_start: 0.9247 (ttp-110) cc_final: 0.8639 (ttp-110) REVERT: BF 208 LYS cc_start: 0.9458 (mmmm) cc_final: 0.9236 (mmmm) REVERT: BF 209 LYS cc_start: 0.8888 (mttp) cc_final: 0.8548 (mttm) REVERT: BF 225 ILE cc_start: 0.8596 (tp) cc_final: 0.8115 (tt) REVERT: BG 108 ASN cc_start: 0.8884 (m-40) cc_final: 0.8646 (m-40) REVERT: BG 109 ARG cc_start: 0.8583 (tmm-80) cc_final: 0.8321 (ptt-90) REVERT: BH 102 THR cc_start: 0.8818 (m) cc_final: 0.8476 (t) REVERT: BH 115 MET cc_start: 0.8833 (tpp) cc_final: 0.8051 (tpp) REVERT: BH 116 TYR cc_start: 0.8624 (m-10) cc_final: 0.8316 (m-10) REVERT: BH 123 ILE cc_start: 0.8509 (tp) cc_final: 0.8252 (tp) REVERT: BI 3 ASP cc_start: 0.7903 (p0) cc_final: 0.6785 (p0) REVERT: BI 13 ASP cc_start: 0.8853 (m-30) cc_final: 0.8209 (t0) REVERT: BI 25 ASP cc_start: 0.9011 (p0) cc_final: 0.8639 (p0) REVERT: BI 85 LEU cc_start: 0.9773 (mt) cc_final: 0.9525 (mt) REVERT: BI 88 TYR cc_start: 0.9129 (m-80) cc_final: 0.8387 (m-80) REVERT: BI 97 LEU cc_start: 0.9212 (mp) cc_final: 0.8857 (mm) REVERT: BI 100 ASP cc_start: 0.8113 (t70) cc_final: 0.7881 (p0) REVERT: BI 103 ILE cc_start: 0.9148 (mm) cc_final: 0.8753 (pp) REVERT: BI 104 LEU cc_start: 0.9224 (mm) cc_final: 0.8991 (mm) REVERT: BI 105 ASP cc_start: 0.8159 (m-30) cc_final: 0.7853 (m-30) REVERT: BI 131 GLN cc_start: 0.9011 (mm110) cc_final: 0.8770 (mm-40) REVERT: BJ 37 LEU cc_start: 0.9321 (pp) cc_final: 0.9016 (pp) REVERT: BJ 41 GLU cc_start: 0.9520 (mm-30) cc_final: 0.9058 (mm-30) REVERT: BJ 47 ARG cc_start: 0.8378 (ptm-80) cc_final: 0.8107 (tmm-80) REVERT: BJ 84 ASP cc_start: 0.8825 (m-30) cc_final: 0.8542 (m-30) REVERT: BJ 103 PRO cc_start: 0.9273 (Cg_exo) cc_final: 0.9051 (Cg_endo) REVERT: BJ 117 ARG cc_start: 0.8583 (mtp85) cc_final: 0.8288 (ptp-170) REVERT: BJ 128 GLN cc_start: 0.9123 (tp-100) cc_final: 0.8777 (tp40) REVERT: BJ 131 ARG cc_start: 0.8765 (mtt90) cc_final: 0.8512 (mtt90) REVERT: BJ 138 SER cc_start: 0.9158 (m) cc_final: 0.8831 (p) REVERT: BK 2 GLN cc_start: 0.8491 (mp10) cc_final: 0.7553 (mm-40) REVERT: BK 19 LEU cc_start: 0.8651 (mt) cc_final: 0.8351 (pp) REVERT: BK 20 ASP cc_start: 0.8489 (p0) cc_final: 0.8268 (p0) REVERT: BK 71 ASN cc_start: 0.8026 (t0) cc_final: 0.6812 (t0) REVERT: BK 84 ASP cc_start: 0.8689 (m-30) cc_final: 0.8473 (m-30) REVERT: BK 128 GLN cc_start: 0.9286 (tt0) cc_final: 0.9072 (mt0) REVERT: BK 140 LEU cc_start: 0.8449 (tp) cc_final: 0.8065 (tm) REVERT: BL 3 VAL cc_start: 0.8088 (m) cc_final: 0.7114 (m) REVERT: BL 17 TYR cc_start: 0.7885 (m-80) cc_final: 0.7440 (m-80) REVERT: BL 38 ARG cc_start: 0.9242 (ttp-110) cc_final: 0.8909 (ttp-110) REVERT: BL 46 ASN cc_start: 0.8951 (t0) cc_final: 0.8589 (t0) REVERT: BL 109 LEU cc_start: 0.8901 (mt) cc_final: 0.8630 (mt) REVERT: BM 5 ILE cc_start: 0.9331 (tt) cc_final: 0.8884 (pp) REVERT: BM 36 LEU cc_start: 0.9438 (pp) cc_final: 0.8924 (pp) REVERT: BM 37 ARG cc_start: 0.8643 (mtt-85) cc_final: 0.8309 (mtt-85) REVERT: BM 84 ASP cc_start: 0.9092 (m-30) cc_final: 0.8820 (m-30) REVERT: BM 89 LEU cc_start: 0.9426 (tp) cc_final: 0.9081 (tt) REVERT: BM 96 MET cc_start: 0.9272 (tmm) cc_final: 0.8828 (tmm) REVERT: BM 100 ASP cc_start: 0.8490 (t0) cc_final: 0.7508 (t0) REVERT: BO 24 ASP cc_start: 0.8637 (p0) cc_final: 0.8416 (p0) REVERT: BO 61 LYS cc_start: 0.8941 (mppt) cc_final: 0.8615 (mttm) REVERT: BO 75 GLU cc_start: 0.8978 (pm20) cc_final: 0.8749 (pm20) REVERT: BO 77 MET cc_start: 0.8789 (mmp) cc_final: 0.8466 (mmm) REVERT: BO 100 ASP cc_start: 0.8343 (t0) cc_final: 0.7919 (t70) REVERT: BO 123 ILE cc_start: 0.9327 (mp) cc_final: 0.9116 (mp) REVERT: BO 128 GLN cc_start: 0.9009 (tp-100) cc_final: 0.8375 (tp-100) REVERT: BO 135 GLU cc_start: 0.8840 (mp0) cc_final: 0.8587 (mp0) REVERT: BO 148 GLU cc_start: 0.8734 (mp0) cc_final: 0.8419 (pt0) REVERT: BP 20 ASP cc_start: 0.9132 (p0) cc_final: 0.8806 (p0) REVERT: BP 86 ASP cc_start: 0.8636 (m-30) cc_final: 0.8428 (m-30) REVERT: BP 134 LYS cc_start: 0.9465 (ttmt) cc_final: 0.9234 (ttmt) REVERT: BQ 27 LYS cc_start: 0.8958 (ptpp) cc_final: 0.8646 (ptpp) REVERT: BQ 88 TYR cc_start: 0.8879 (m-80) cc_final: 0.8478 (m-80) REVERT: BQ 154 ASP cc_start: 0.8715 (m-30) cc_final: 0.8508 (m-30) REVERT: BR 101 ASP cc_start: 0.8190 (t0) cc_final: 0.7945 (t0) REVERT: BR 143 GLU cc_start: 0.8775 (tp30) cc_final: 0.8516 (tm-30) REVERT: BS 1 MET cc_start: 0.8737 (ptm) cc_final: 0.8148 (ptm) REVERT: BS 3 ASP cc_start: 0.8963 (p0) cc_final: 0.8745 (p0) REVERT: BS 24 MET cc_start: 0.8782 (mmm) cc_final: 0.8450 (mmm) REVERT: BS 25 ASP cc_start: 0.9378 (m-30) cc_final: 0.9072 (m-30) REVERT: BS 28 LYS cc_start: 0.9353 (ptpt) cc_final: 0.9122 (pttm) REVERT: BS 64 ASP cc_start: 0.8511 (p0) cc_final: 0.8133 (p0) REVERT: BS 106 GLU cc_start: 0.8600 (tm-30) cc_final: 0.8105 (tt0) REVERT: BS 107 ARG cc_start: 0.8653 (mmm-85) cc_final: 0.8379 (mmm-85) REVERT: BU 64 ASP cc_start: 0.8844 (p0) cc_final: 0.8525 (p0) REVERT: BU 100 ASP cc_start: 0.8274 (t0) cc_final: 0.7875 (t0) REVERT: BU 134 LYS cc_start: 0.9075 (ttpt) cc_final: 0.8767 (ttpp) REVERT: BU 154 ASP cc_start: 0.8718 (m-30) cc_final: 0.8210 (m-30) REVERT: BW 12 ASP cc_start: 0.8587 (t70) cc_final: 0.8165 (t70) REVERT: BW 56 ASP cc_start: 0.8745 (m-30) cc_final: 0.8462 (m-30) REVERT: BW 100 ASP cc_start: 0.8257 (t0) cc_final: 0.7880 (t0) REVERT: BW 124 GLU cc_start: 0.7694 (pm20) cc_final: 0.7366 (pm20) REVERT: BW 148 GLU cc_start: 0.8445 (tt0) cc_final: 0.8233 (tp30) REVERT: BX 107 ARG cc_start: 0.8566 (mtp-110) cc_final: 0.8244 (mmm160) REVERT: BX 154 ASP cc_start: 0.8982 (m-30) cc_final: 0.8734 (m-30) REVERT: BY 14 GLU cc_start: 0.8342 (mp0) cc_final: 0.8071 (mp0) REVERT: BY 88 TYR cc_start: 0.8963 (m-80) cc_final: 0.8663 (m-80) REVERT: BY 102 THR cc_start: 0.9174 (p) cc_final: 0.8553 (p) REVERT: BY 105 GLU cc_start: 0.8698 (tt0) cc_final: 0.8411 (tt0) REVERT: BY 132 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7605 (mt-10) REVERT: BZ 10 ASN cc_start: 0.9344 (m110) cc_final: 0.9039 (m-40) REVERT: BZ 15 GLN cc_start: 0.7844 (tp-100) cc_final: 0.7380 (mm-40) REVERT: BZ 35 GLU cc_start: 0.8391 (tp30) cc_final: 0.8185 (tp30) REVERT: BZ 50 THR cc_start: 0.9038 (m) cc_final: 0.8818 (m) REVERT: BZ 82 ILE cc_start: 0.9299 (mm) cc_final: 0.8800 (mm) REVERT: BZ 105 ASP cc_start: 0.8546 (m-30) cc_final: 0.8230 (m-30) REVERT: BZ 134 LYS cc_start: 0.9200 (tttt) cc_final: 0.8946 (tttt) REVERT: BZ 154 ASP cc_start: 0.8678 (m-30) cc_final: 0.8042 (m-30) REVERT: CB 10 ASN cc_start: 0.9182 (m110) cc_final: 0.8853 (m-40) REVERT: CB 22 GLU cc_start: 0.9008 (mt-10) cc_final: 0.8754 (mt-10) REVERT: CB 27 LYS cc_start: 0.9144 (mmtm) cc_final: 0.8904 (mmmm) REVERT: CB 37 LEU cc_start: 0.9027 (tp) cc_final: 0.8682 (tp) REVERT: CB 53 GLN cc_start: 0.8607 (tm130) cc_final: 0.8097 (tm-30) REVERT: CB 100 ASP cc_start: 0.7957 (t0) cc_final: 0.7709 (t0) REVERT: CB 105 GLU cc_start: 0.8974 (tt0) cc_final: 0.8766 (tt0) REVERT: CB 107 ILE cc_start: 0.9364 (mm) cc_final: 0.8976 (mm) REVERT: CB 109 LEU cc_start: 0.9413 (tp) cc_final: 0.9051 (tp) REVERT: CB 128 GLN cc_start: 0.9224 (mm-40) cc_final: 0.8738 (mm-40) REVERT: CB 132 GLU cc_start: 0.8643 (mp0) cc_final: 0.7744 (mp0) REVERT: CC 35 GLU cc_start: 0.9007 (tp30) cc_final: 0.8730 (mm-30) REVERT: CC 45 SER cc_start: 0.8595 (t) cc_final: 0.8081 (p) REVERT: CC 88 TYR cc_start: 0.8761 (m-10) cc_final: 0.8542 (m-80) REVERT: CD 24 ASP cc_start: 0.9101 (t70) cc_final: 0.8725 (t70) REVERT: CD 50 ILE cc_start: 0.9247 (mm) cc_final: 0.8975 (mm) REVERT: CD 56 ASP cc_start: 0.8996 (m-30) cc_final: 0.8330 (m-30) REVERT: CD 60 GLN cc_start: 0.9112 (pp30) cc_final: 0.8844 (pp30) REVERT: CD 61 LYS cc_start: 0.8951 (ptmt) cc_final: 0.8635 (ptpp) REVERT: CD 73 TYR cc_start: 0.8922 (t80) cc_final: 0.8425 (t80) REVERT: CD 100 ASP cc_start: 0.7702 (t70) cc_final: 0.7258 (t70) REVERT: CD 105 GLU cc_start: 0.8765 (mm-30) cc_final: 0.8382 (mm-30) REVERT: CD 114 GLU cc_start: 0.8951 (mp0) cc_final: 0.8530 (mp0) REVERT: CE 25 ASP cc_start: 0.9339 (m-30) cc_final: 0.9013 (p0) REVERT: CE 54 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7790 (tm-30) REVERT: CE 58 LYS cc_start: 0.9270 (ptmm) cc_final: 0.9055 (ptpp) REVERT: CE 100 ASP cc_start: 0.8571 (t0) cc_final: 0.8005 (t0) REVERT: CE 128 GLN cc_start: 0.9286 (mt0) cc_final: 0.9006 (mm-40) REVERT: CE 147 LYS cc_start: 0.9598 (pptt) cc_final: 0.9362 (pptt) REVERT: CF 6 LYS cc_start: 0.9111 (mmmm) cc_final: 0.8636 (mmmm) REVERT: CF 60 GLN cc_start: 0.8395 (pp30) cc_final: 0.8157 (pp30) REVERT: CF 145 ASP cc_start: 0.9344 (m-30) cc_final: 0.9120 (m-30) REVERT: CF 148 GLU cc_start: 0.8936 (tp30) cc_final: 0.8142 (tp30) REVERT: CG 15 GLN cc_start: 0.8090 (pp30) cc_final: 0.7465 (pp30) REVERT: CG 17 LYS cc_start: 0.8633 (mtmm) cc_final: 0.8386 (mtmm) REVERT: CG 54 GLU cc_start: 0.8336 (tp30) cc_final: 0.7999 (tp30) REVERT: CG 58 LYS cc_start: 0.9234 (mtpt) cc_final: 0.8780 (mtpp) REVERT: CG 82 ILE cc_start: 0.9271 (mm) cc_final: 0.9064 (mm) REVERT: CG 86 ASP cc_start: 0.8690 (m-30) cc_final: 0.8416 (m-30) REVERT: CG 105 ASP cc_start: 0.8446 (p0) cc_final: 0.8104 (p0) REVERT: CI 3 MET cc_start: 0.8479 (ttm) cc_final: 0.7812 (tpp) REVERT: CI 4 PHE cc_start: 0.8159 (m-80) cc_final: 0.7737 (m-80) REVERT: CI 23 GLN cc_start: 0.8418 (mt0) cc_final: 0.8020 (mt0) REVERT: CI 37 PHE cc_start: 0.8944 (t80) cc_final: 0.8074 (t80) REVERT: CI 41 GLN cc_start: 0.9256 (mm-40) cc_final: 0.8689 (mm-40) REVERT: CI 52 LYS cc_start: 0.8667 (tmtt) cc_final: 0.8450 (tmtm) REVERT: CJ 3 MET cc_start: 0.8173 (mmm) cc_final: 0.7681 (mmm) REVERT: CJ 30 LEU cc_start: 0.9612 (mt) cc_final: 0.9318 (mm) REVERT: CJ 39 GLU cc_start: 0.8923 (tp30) cc_final: 0.8582 (mm-30) REVERT: CL 42 GLU cc_start: 0.7625 (mm-30) cc_final: 0.6986 (tp30) REVERT: CL 70 ARG cc_start: 0.8965 (mtp-110) cc_final: 0.8629 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9333 (m-80) cc_final: 0.8822 (m-80) REVERT: CL 192 ILE cc_start: 0.8826 (mm) cc_final: 0.8605 (tp) REVERT: CL 228 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8754 (mm) REVERT: CL 248 ILE cc_start: 0.9210 (mp) cc_final: 0.8762 (mp) REVERT: CL 293 ASP cc_start: 0.8587 (t0) cc_final: 0.8316 (t0) REVERT: CL 313 ASP cc_start: 0.8690 (m-30) cc_final: 0.8325 (m-30) REVERT: CL 314 ILE cc_start: 0.8852 (pt) cc_final: 0.8347 (pp) REVERT: CL 322 ARG cc_start: 0.8360 (mtt90) cc_final: 0.8047 (mtt90) REVERT: CL 384 GLN cc_start: 0.8713 (mm110) cc_final: 0.8498 (mm-40) REVERT: CL 577 GLU cc_start: 0.7869 (mp0) cc_final: 0.7618 (mp0) REVERT: CL 693 GLU cc_start: 0.8650 (mt-10) cc_final: 0.8436 (mt-10) REVERT: CL 893 LYS cc_start: 0.9186 (mmtp) cc_final: 0.8245 (tmmt) REVERT: CN 239 ASN cc_start: 0.8746 (m110) cc_final: 0.8509 (m-40) REVERT: CO 83 PRO cc_start: 0.7830 (Cg_exo) cc_final: 0.7145 (Cg_endo) REVERT: CO 108 ASN cc_start: 0.9031 (m-40) cc_final: 0.8742 (m-40) REVERT: CP 6 LYS cc_start: 0.8969 (mmmm) cc_final: 0.8755 (mmmm) REVERT: CP 23 LEU cc_start: 0.9129 (OUTLIER) cc_final: 0.8841 (mm) REVERT: CP 77 MET cc_start: 0.9055 (mmm) cc_final: 0.8845 (mmm) REVERT: CP 105 GLU cc_start: 0.8624 (pt0) cc_final: 0.8235 (pt0) REVERT: CP 132 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8536 (mm-30) REVERT: CQ 13 ASP cc_start: 0.8829 (t0) cc_final: 0.8481 (t0) REVERT: CQ 43 VAL cc_start: 0.8928 (p) cc_final: 0.8661 (m) REVERT: CQ 100 ASP cc_start: 0.8372 (t70) cc_final: 0.8068 (t0) REVERT: CQ 113 LYS cc_start: 0.9150 (ptmm) cc_final: 0.8888 (tmmm) REVERT: CQ 117 ASN cc_start: 0.9456 (m110) cc_final: 0.9077 (m-40) REVERT: CQ 131 GLN cc_start: 0.9197 (mm110) cc_final: 0.8791 (mm-40) REVERT: CR 6 LYS cc_start: 0.9253 (tttp) cc_final: 0.8824 (tmtm) REVERT: CR 10 ASN cc_start: 0.9390 (m-40) cc_final: 0.9005 (m110) REVERT: CR 22 GLU cc_start: 0.8414 (pm20) cc_final: 0.7975 (pm20) REVERT: CR 27 LYS cc_start: 0.9200 (tppt) cc_final: 0.8984 (tppt) REVERT: CR 36 ARG cc_start: 0.8886 (ptp-110) cc_final: 0.8315 (ptp-110) REVERT: CR 60 GLN cc_start: 0.8383 (pp30) cc_final: 0.8159 (pp30) REVERT: CR 61 LYS cc_start: 0.8353 (ptpp) cc_final: 0.7858 (ptpp) REVERT: CR 62 ARG cc_start: 0.8504 (mtp-110) cc_final: 0.8239 (mtp-110) REVERT: CR 73 TYR cc_start: 0.8691 (t80) cc_final: 0.7958 (t80) REVERT: CR 105 GLU cc_start: 0.8425 (mm-30) cc_final: 0.7855 (mm-30) REVERT: CR 106 GLU cc_start: 0.7796 (pp20) cc_final: 0.7553 (pp20) REVERT: CR 107 ILE cc_start: 0.8900 (mm) cc_final: 0.8245 (mm) REVERT: CR 132 GLU cc_start: 0.8148 (mm-30) cc_final: 0.7907 (mm-30) REVERT: CR 148 GLU cc_start: 0.8444 (pp20) cc_final: 0.8117 (pp20) REVERT: CR 159 LYS cc_start: 0.8978 (ttmm) cc_final: 0.8766 (ttmm) REVERT: CS 15 GLN cc_start: 0.8752 (pm20) cc_final: 0.8362 (pm20) REVERT: CS 100 ASP cc_start: 0.7878 (t0) cc_final: 0.6467 (t70) REVERT: CS 106 GLU cc_start: 0.8074 (tm-30) cc_final: 0.7713 (tm-30) REVERT: CS 133 ILE cc_start: 0.9642 (mt) cc_final: 0.9427 (mt) REVERT: CT 60 GLN cc_start: 0.9301 (mm110) cc_final: 0.8901 (mm110) REVERT: CT 86 ASP cc_start: 0.8998 (t70) cc_final: 0.8754 (t0) REVERT: CT 128 GLN cc_start: 0.9210 (tp40) cc_final: 0.8703 (tp-100) REVERT: CT 145 ASP cc_start: 0.8997 (m-30) cc_final: 0.8783 (m-30) REVERT: CU 15 GLN cc_start: 0.8118 (pp30) cc_final: 0.7915 (pp30) REVERT: CU 154 ASP cc_start: 0.8856 (m-30) cc_final: 0.8539 (m-30) REVERT: CW 14 GLU cc_start: 0.8416 (mt-10) cc_final: 0.8171 (mt-10) REVERT: CW 22 GLU cc_start: 0.8740 (mt-10) cc_final: 0.8451 (mt-10) REVERT: CW 60 GLN cc_start: 0.8955 (mt0) cc_final: 0.8680 (mp10) REVERT: CW 119 LEU cc_start: 0.8820 (mm) cc_final: 0.8536 (mm) REVERT: CW 123 ILE cc_start: 0.8619 (mm) cc_final: 0.8390 (tp) REVERT: CX 2 GLN cc_start: 0.8753 (pp30) cc_final: 0.8481 (pm20) REVERT: CX 10 ASN cc_start: 0.9082 (m-40) cc_final: 0.8745 (p0) REVERT: CX 15 GLN cc_start: 0.8024 (pp30) cc_final: 0.7450 (pp30) REVERT: CX 105 ASP cc_start: 0.8225 (p0) cc_final: 0.8000 (p0) REVERT: CY 52 LYS cc_start: 0.9189 (tttt) cc_final: 0.8923 (tttt) REVERT: CY 53 GLN cc_start: 0.9104 (tp-100) cc_final: 0.8764 (tm-30) REVERT: CY 56 ASP cc_start: 0.8695 (t0) cc_final: 0.8211 (t0) REVERT: CY 102 THR cc_start: 0.9189 (p) cc_final: 0.8189 (p) REVERT: CZ 25 ASP cc_start: 0.8891 (m-30) cc_final: 0.8666 (m-30) REVERT: DA 10 ASN cc_start: 0.8819 (t0) cc_final: 0.8526 (t0) REVERT: DA 56 ASP cc_start: 0.8799 (m-30) cc_final: 0.8577 (m-30) REVERT: DA 144 ASP cc_start: 0.8604 (p0) cc_final: 0.8339 (p0) REVERT: DB 64 ASP cc_start: 0.9144 (p0) cc_final: 0.8821 (p0) REVERT: DB 106 GLU cc_start: 0.8461 (pt0) cc_final: 0.8184 (pp20) REVERT: DF 201 ARG cc_start: 0.8688 (mtt90) cc_final: 0.8470 (mpp-170) REVERT: DF 207 GLU cc_start: 0.8662 (tp30) cc_final: 0.8431 (tp30) REVERT: DF 214 ASN cc_start: 0.8747 (t0) cc_final: 0.8406 (t0) REVERT: DF 216 MET cc_start: 0.8378 (mmp) cc_final: 0.8063 (mmm) REVERT: DF 226 ASN cc_start: 0.8637 (t0) cc_final: 0.8403 (t0) REVERT: DG 5 THR cc_start: 0.9088 (m) cc_final: 0.8848 (m) REVERT: DG 6 LYS cc_start: 0.9270 (mmmt) cc_final: 0.8597 (mmmm) REVERT: DG 9 VAL cc_start: 0.9101 (t) cc_final: 0.8858 (m) REVERT: DG 22 GLU cc_start: 0.8804 (mp0) cc_final: 0.8366 (mp0) REVERT: DG 62 ARG cc_start: 0.8577 (mmm-85) cc_final: 0.8305 (mmm-85) REVERT: DG 131 ARG cc_start: 0.8392 (mtt90) cc_final: 0.8040 (ttm-80) REVERT: DG 135 GLU cc_start: 0.9169 (mm-30) cc_final: 0.8902 (mm-30) REVERT: DH 26 LYS cc_start: 0.9400 (mttm) cc_final: 0.9094 (mttm) REVERT: DH 58 LYS cc_start: 0.9270 (ptmm) cc_final: 0.9065 (ptpt) REVERT: DH 82 ILE cc_start: 0.9520 (mm) cc_final: 0.8898 (mm) REVERT: DH 86 ASP cc_start: 0.8694 (m-30) cc_final: 0.8266 (m-30) REVERT: DI 6 LYS cc_start: 0.9427 (tppp) cc_final: 0.9045 (tppp) REVERT: DI 10 ASN cc_start: 0.9347 (m110) cc_final: 0.8835 (m110) REVERT: DI 22 GLU cc_start: 0.8256 (mp0) cc_final: 0.7578 (pm20) REVERT: DI 23 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.8951 (mm) REVERT: DI 38 ARG cc_start: 0.9216 (tmm-80) cc_final: 0.8921 (tmm-80) REVERT: DI 75 GLU cc_start: 0.8238 (tm-30) cc_final: 0.7870 (tm-30) REVERT: DI 76 GLU cc_start: 0.8545 (mp0) cc_final: 0.8337 (mp0) REVERT: DI 132 GLU cc_start: 0.8587 (mm-30) cc_final: 0.8326 (mm-30) REVERT: DI 135 GLU cc_start: 0.8712 (tm-30) cc_final: 0.8380 (tm-30) REVERT: DI 148 GLU cc_start: 0.8886 (tt0) cc_final: 0.8521 (tm-30) REVERT: DI 152 TYR cc_start: 0.8993 (m-80) cc_final: 0.8657 (m-80) REVERT: DJ 2 GLN cc_start: 0.8968 (pt0) cc_final: 0.8412 (pt0) REVERT: DJ 10 ASN cc_start: 0.9397 (m110) cc_final: 0.9106 (m110) REVERT: DJ 28 LYS cc_start: 0.9571 (mtmm) cc_final: 0.9294 (mtmm) REVERT: DJ 30 TYR cc_start: 0.8782 (t80) cc_final: 0.8533 (t80) REVERT: DJ 96 MET cc_start: 0.8922 (tmm) cc_final: 0.8340 (tmm) REVERT: DJ 100 ASP cc_start: 0.8510 (t70) cc_final: 0.8101 (t0) REVERT: DJ 134 LYS cc_start: 0.9549 (ptmm) cc_final: 0.9348 (ptpp) REVERT: DJ 149 MET cc_start: 0.8952 (mmm) cc_final: 0.8571 (mmm) REVERT: DJ 161 SER cc_start: 0.9296 (m) cc_final: 0.8978 (p) REVERT: DK 6 LYS cc_start: 0.9177 (mttp) cc_final: 0.8687 (mttm) REVERT: DK 105 GLU cc_start: 0.8481 (tp30) cc_final: 0.8240 (tp30) REVERT: DK 114 GLU cc_start: 0.9024 (pm20) cc_final: 0.8812 (pm20) REVERT: DK 132 GLU cc_start: 0.8504 (mm-30) cc_final: 0.8114 (mt-10) REVERT: DL 15 GLN cc_start: 0.9183 (mp10) cc_final: 0.8959 (pm20) REVERT: DL 82 ILE cc_start: 0.9472 (pt) cc_final: 0.9236 (pt) REVERT: DL 91 TYR cc_start: 0.9223 (m-80) cc_final: 0.8898 (m-80) REVERT: DL 96 MET cc_start: 0.8866 (tmm) cc_final: 0.8494 (tmm) REVERT: DL 148 GLU cc_start: 0.8554 (tp30) cc_final: 0.8300 (tp30) REVERT: DL 154 ASP cc_start: 0.9059 (m-30) cc_final: 0.8823 (m-30) REVERT: DL 155 TYR cc_start: 0.9210 (t80) cc_final: 0.8724 (t80) REVERT: DN 60 GLN cc_start: 0.8398 (mp10) cc_final: 0.8151 (mt0) REVERT: DN 64 ASP cc_start: 0.8855 (p0) cc_final: 0.8633 (p0) REVERT: DN 73 TYR cc_start: 0.8905 (t80) cc_final: 0.8475 (t80) REVERT: DN 76 GLU cc_start: 0.6443 (tp30) cc_final: 0.5902 (tp30) REVERT: DN 100 ASP cc_start: 0.8231 (t0) cc_final: 0.7919 (p0) REVERT: DN 105 GLU cc_start: 0.8666 (pt0) cc_final: 0.8464 (pt0) REVERT: DN 123 ILE cc_start: 0.9051 (mp) cc_final: 0.8842 (tp) REVERT: DN 132 GLU cc_start: 0.8356 (mt-10) cc_final: 0.8125 (mt-10) REVERT: DN 141 MET cc_start: 0.7834 (tmm) cc_final: 0.6918 (ttp) REVERT: DN 154 ASP cc_start: 0.8495 (m-30) cc_final: 0.8030 (m-30) REVERT: DN 157 ILE cc_start: 0.9207 (pt) cc_final: 0.8992 (mp) REVERT: DO 2 GLN cc_start: 0.8406 (pp30) cc_final: 0.8089 (pp30) REVERT: DO 3 ASP cc_start: 0.7085 (p0) cc_final: 0.6624 (p0) REVERT: DO 64 ASP cc_start: 0.9012 (p0) cc_final: 0.8449 (p0) REVERT: DO 67 ARG cc_start: 0.8577 (mtm-85) cc_final: 0.8330 (mpp80) REVERT: DO 88 TYR cc_start: 0.8745 (m-80) cc_final: 0.8298 (m-80) REVERT: DO 100 ASP cc_start: 0.8484 (t0) cc_final: 0.7978 (t0) REVERT: DO 113 LYS cc_start: 0.8818 (ttmm) cc_final: 0.8385 (ttmm) REVERT: DO 123 ILE cc_start: 0.9135 (mm) cc_final: 0.8920 (mt) REVERT: DO 127 VAL cc_start: 0.9196 (t) cc_final: 0.8888 (t) REVERT: DO 131 GLN cc_start: 0.8992 (mm110) cc_final: 0.8396 (mm110) REVERT: DP 22 GLU cc_start: 0.8686 (mt-10) cc_final: 0.8149 (mt-10) REVERT: DP 106 GLU cc_start: 0.8458 (OUTLIER) cc_final: 0.8123 (pm20) REVERT: DP 128 GLN cc_start: 0.9238 (tp40) cc_final: 0.8889 (tp40) REVERT: DP 132 GLU cc_start: 0.8655 (mm-30) cc_final: 0.8209 (mm-30) REVERT: DP 144 ASP cc_start: 0.9339 (p0) cc_final: 0.8831 (p0) REVERT: DP 159 LYS cc_start: 0.9528 (ttmm) cc_final: 0.9272 (ttmm) REVERT: DQ 24 MET cc_start: 0.9111 (mmt) cc_final: 0.8797 (mmm) REVERT: DQ 25 ASP cc_start: 0.8932 (m-30) cc_final: 0.8601 (m-30) REVERT: DQ 28 LYS cc_start: 0.9348 (mtmm) cc_final: 0.9010 (mtmm) REVERT: DQ 106 GLU cc_start: 0.8803 (tm-30) cc_final: 0.8488 (tm-30) REVERT: DQ 127 VAL cc_start: 0.9531 (t) cc_final: 0.9319 (p) REVERT: DQ 148 GLU cc_start: 0.8409 (mm-30) cc_final: 0.8175 (mm-30) REVERT: DQ 149 MET cc_start: 0.9508 (mmm) cc_final: 0.9218 (mmm) REVERT: DQ 154 ASP cc_start: 0.8576 (m-30) cc_final: 0.8320 (m-30) REVERT: DR 105 GLU cc_start: 0.8251 (tm-30) cc_final: 0.8025 (tm-30) REVERT: DR 141 MET cc_start: 0.7639 (ttp) cc_final: 0.7213 (ttm) REVERT: DR 154 ASP cc_start: 0.8926 (m-30) cc_final: 0.8713 (m-30) REVERT: DS 82 ILE cc_start: 0.9576 (mm) cc_final: 0.9049 (mm) REVERT: DS 86 ASP cc_start: 0.8639 (m-30) cc_final: 0.8370 (m-30) REVERT: DS 105 ASP cc_start: 0.7853 (m-30) cc_final: 0.7610 (m-30) REVERT: DS 117 ASN cc_start: 0.9142 (m-40) cc_final: 0.8903 (m-40) REVERT: DU 3 MET cc_start: 0.8702 (mtm) cc_final: 0.7515 (mtm) REVERT: DV 201 ARG cc_start: 0.7210 (pmt-80) cc_final: 0.6412 (pmt-80) REVERT: DW 214 ASN cc_start: 0.9201 (t0) cc_final: 0.8860 (t0) outliers start: 164 outliers final: 40 residues processed: 4810 average time/residue: 1.7336 time to fit residues: 11539.4879 Evaluate side-chains 3641 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 3593 time to evaluate : 8.820 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 66 VAL Chi-restraints excluded: chain AA residue 91 LEU Chi-restraints excluded: chain AB residue 155 TYR Chi-restraints excluded: chain AC residue 41 GLU Chi-restraints excluded: chain AE residue 138 LEU Chi-restraints excluded: chain AK residue 153 ILE Chi-restraints excluded: chain AL residue 160 LEU Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AR residue 80 THR Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AW residue 110 ASN Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 530 THR Chi-restraints excluded: chain BD residue 532 VAL Chi-restraints excluded: chain BD residue 700 ILE Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BL residue 52 ASP Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 132 GLU Chi-restraints excluded: chain BR residue 5 VAL Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain CF residue 4 VAL Chi-restraints excluded: chain CF residue 102 THR Chi-restraints excluded: chain CL residue 82 LEU Chi-restraints excluded: chain CL residue 228 LEU Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CN residue 225 ILE Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 81 CYS Chi-restraints excluded: chain CU residue 141 VAL Chi-restraints excluded: chain CW residue 107 ILE Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain DA residue 81 CYS Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 51 VAL Chi-restraints excluded: chain DH residue 148 GLU Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 23 LEU Chi-restraints excluded: chain DI residue 81 CYS Chi-restraints excluded: chain DJ residue 156 ILE Chi-restraints excluded: chain DK residue 86 ASP Chi-restraints excluded: chain DP residue 106 GLU Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DR residue 81 CYS Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DU residue 53 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 1150 optimal weight: 3.9990 chunk 1032 optimal weight: 7.9990 chunk 572 optimal weight: 10.0000 chunk 352 optimal weight: 5.9990 chunk 696 optimal weight: 4.9990 chunk 551 optimal weight: 20.0000 chunk 1067 optimal weight: 9.9990 chunk 413 optimal weight: 6.9990 chunk 649 optimal weight: 10.0000 chunk 794 optimal weight: 20.0000 chunk 1236 optimal weight: 7.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 71 ASN AB 47 ASN AC 10 ASN AD 110 ASN AE 10 GLN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 120 ASN AE 147 ASN ** AF 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 131 GLN AL 47 ASN AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 53 GLN AQ 15 GLN ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 117 ASN AS 128 GLN ** AU 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 15 GLN AU 128 GLN AW 2 GLN AW 110 ASN ** AW 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 10 ASN ** AY 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 128 GLN BA 24 ASN BA 40 GLN BA 63 ASN BD 188 ASN ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 226 ASN ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 10 GLN BL 14 GLN ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 15 GLN BQ 53 GLN ** BR 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 2 GLN BY 53 GLN BZ 128 GLN CB 71 ASN CE 10 ASN ** CG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CG 110 ASN CI 19 GLN CJ 35 ASN ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 621 ASN CL 696 GLN CL 821 GLN CL 846 GLN CN 193 GLN CN 226 ASN CP 60 GLN CQ 47 ASN CR 71 ASN CS 10 ASN CW 10 ASN CX 128 GLN CZ 15 GLN ** DB 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DJ 128 GLN DN 53 GLN ** DO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DO 117 ASN DP 10 ASN DP 71 ASN DQ 110 ASN ** DW 241 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8757 moved from start: 0.2475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 109592 Z= 0.346 Angle : 0.746 12.327 148508 Z= 0.372 Chirality : 0.043 0.316 16682 Planarity : 0.005 0.086 19044 Dihedral : 8.995 151.446 18662 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 17.43 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.26 % Favored : 97.72 % Rotamer: Outliers : 5.16 % Allowed : 22.63 % Favored : 72.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.58 (0.07), residues: 13580 helix: 0.84 (0.05), residues: 10446 sheet: -1.24 (0.54), residues: 94 loop : -0.90 (0.11), residues: 3040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPBL 87 HIS 0.004 0.001 HISBD 596 PHE 0.030 0.002 PHEBO 155 TYR 0.046 0.002 TYRDL 88 ARG 0.011 0.001 ARGCL 211 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4233 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 569 poor density : 3664 time to evaluate : 9.327 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 27 LYS cc_start: 0.9373 (mtpp) cc_final: 0.8878 (mttp) REVERT: AA 57 ARG cc_start: 0.8284 (mmm160) cc_final: 0.7710 (tpm-80) REVERT: AA 80 THR cc_start: 0.8189 (p) cc_final: 0.7915 (t) REVERT: AA 114 GLU cc_start: 0.9287 (mp0) cc_final: 0.8819 (mp0) REVERT: AA 123 ILE cc_start: 0.8023 (tp) cc_final: 0.7794 (tp) REVERT: AA 132 GLU cc_start: 0.9239 (mm-30) cc_final: 0.8856 (mm-30) REVERT: AA 148 GLU cc_start: 0.8973 (tp30) cc_final: 0.8404 (pt0) REVERT: AA 160 MET cc_start: 0.7464 (ttp) cc_final: 0.7001 (tmm) REVERT: AB 3 ASP cc_start: 0.8475 (p0) cc_final: 0.7406 (p0) REVERT: AB 13 ASP cc_start: 0.9148 (t70) cc_final: 0.8812 (t70) REVERT: AB 39 ARG cc_start: 0.9366 (ttp-110) cc_final: 0.9077 (ptp-170) REVERT: AB 75 THR cc_start: 0.9085 (p) cc_final: 0.8707 (t) REVERT: AB 78 TYR cc_start: 0.9243 (t80) cc_final: 0.8910 (t80) REVERT: AB 82 ILE cc_start: 0.9482 (pt) cc_final: 0.9273 (pp) REVERT: AB 85 LEU cc_start: 0.9671 (mt) cc_final: 0.9407 (mt) REVERT: AB 96 MET cc_start: 0.9198 (tmm) cc_final: 0.8955 (tmm) REVERT: AB 100 ASP cc_start: 0.8266 (m-30) cc_final: 0.7780 (m-30) REVERT: AB 117 ASN cc_start: 0.9496 (m110) cc_final: 0.9118 (m110) REVERT: AB 123 ILE cc_start: 0.8593 (mp) cc_final: 0.8143 (OUTLIER) REVERT: AB 131 GLN cc_start: 0.9105 (mm-40) cc_final: 0.8801 (mm-40) REVERT: AB 134 LYS cc_start: 0.8936 (ttmt) cc_final: 0.8651 (ttmm) REVERT: AB 154 ASP cc_start: 0.9078 (p0) cc_final: 0.8794 (m-30) REVERT: AB 160 LEU cc_start: 0.9104 (mm) cc_final: 0.8790 (tm) REVERT: AC 22 GLU cc_start: 0.9097 (mt-10) cc_final: 0.8793 (mt-10) REVERT: AC 38 ARG cc_start: 0.9171 (ttp80) cc_final: 0.8805 (tmm-80) REVERT: AC 42 THR cc_start: 0.9027 (t) cc_final: 0.8798 (p) REVERT: AC 53 GLN cc_start: 0.9452 (mt0) cc_final: 0.9169 (mt0) REVERT: AC 57 ARG cc_start: 0.9257 (ttm110) cc_final: 0.9003 (ttm110) REVERT: AC 77 MET cc_start: 0.8642 (mmp) cc_final: 0.8426 (mmp) REVERT: AC 83 ARG cc_start: 0.9026 (ttp-170) cc_final: 0.8738 (tmm160) REVERT: AC 94 TYR cc_start: 0.8982 (m-10) cc_final: 0.8768 (m-10) REVERT: AC 106 GLU cc_start: 0.8738 (tp30) cc_final: 0.8381 (tp30) REVERT: AC 107 ILE cc_start: 0.8771 (mp) cc_final: 0.8487 (mp) REVERT: AC 109 LEU cc_start: 0.9084 (tp) cc_final: 0.8716 (tp) REVERT: AC 117 ARG cc_start: 0.9131 (ttm110) cc_final: 0.8852 (ttp80) REVERT: AC 128 GLN cc_start: 0.9448 (tp-100) cc_final: 0.9059 (tp-100) REVERT: AC 132 GLU cc_start: 0.8961 (pm20) cc_final: 0.8616 (mp0) REVERT: AC 159 LYS cc_start: 0.9330 (tptp) cc_final: 0.9077 (tptp) REVERT: AD 10 ASN cc_start: 0.9424 (m110) cc_final: 0.9092 (m110) REVERT: AD 17 LYS cc_start: 0.9101 (ptmt) cc_final: 0.8636 (mtmm) REVERT: AD 19 LEU cc_start: 0.8965 (mm) cc_final: 0.8066 (tt) REVERT: AD 37 ARG cc_start: 0.8194 (mtt180) cc_final: 0.7934 (mtp180) REVERT: AD 47 ASN cc_start: 0.9074 (m110) cc_final: 0.8671 (m110) REVERT: AD 96 MET cc_start: 0.8909 (tmm) cc_final: 0.8568 (tmm) REVERT: AD 117 ASN cc_start: 0.9188 (m-40) cc_final: 0.8820 (m110) REVERT: AD 123 ILE cc_start: 0.9023 (mm) cc_final: 0.8779 (mm) REVERT: AD 127 VAL cc_start: 0.9338 (t) cc_final: 0.8913 (m) REVERT: AD 128 GLN cc_start: 0.9501 (mt0) cc_final: 0.9017 (mm-40) REVERT: AD 131 GLN cc_start: 0.9266 (mm110) cc_final: 0.9006 (mm-40) REVERT: AD 154 ASP cc_start: 0.9203 (m-30) cc_final: 0.8776 (m-30) REVERT: AE 10 GLN cc_start: 0.8558 (OUTLIER) cc_final: 0.8131 (mp-120) REVERT: AE 17 TYR cc_start: 0.8458 (m-80) cc_final: 0.7813 (m-80) REVERT: AE 41 GLU cc_start: 0.8824 (pt0) cc_final: 0.8330 (pp20) REVERT: AE 46 ASN cc_start: 0.9040 (t0) cc_final: 0.8183 (t0) REVERT: AE 61 LYS cc_start: 0.9555 (tttm) cc_final: 0.9123 (tmtp) REVERT: AE 83 ARG cc_start: 0.9129 (tmm-80) cc_final: 0.8644 (tmm-80) REVERT: AE 101 LYS cc_start: 0.9120 (pttp) cc_final: 0.8774 (pttm) REVERT: AF 1 MET cc_start: 0.8801 (pp-130) cc_final: 0.8522 (ppp) REVERT: AF 37 ARG cc_start: 0.7387 (mtp85) cc_final: 0.6752 (mtp85) REVERT: AF 72 MET cc_start: 0.8859 (OUTLIER) cc_final: 0.7646 (tmm) REVERT: AF 83 ARG cc_start: 0.8905 (ttp-170) cc_final: 0.8578 (ttp-170) REVERT: AF 104 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9228 (mm) REVERT: AF 113 LYS cc_start: 0.8347 (ttmm) cc_final: 0.7946 (ttmm) REVERT: AF 117 ASN cc_start: 0.9170 (m110) cc_final: 0.8752 (m-40) REVERT: AH 37 LEU cc_start: 0.9545 (OUTLIER) cc_final: 0.9147 (mm) REVERT: AH 73 TYR cc_start: 0.9030 (t80) cc_final: 0.8793 (t80) REVERT: AH 77 MET cc_start: 0.8885 (mmt) cc_final: 0.8668 (mmp) REVERT: AH 100 ASP cc_start: 0.8570 (t0) cc_final: 0.8260 (t0) REVERT: AH 117 ARG cc_start: 0.8561 (mtp-110) cc_final: 0.8354 (mtp-110) REVERT: AH 134 LYS cc_start: 0.9379 (OUTLIER) cc_final: 0.9096 (ptmm) REVERT: AH 135 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8669 (mm-30) REVERT: AI 36 LEU cc_start: 0.9401 (mm) cc_final: 0.8872 (mm) REVERT: AI 47 ASN cc_start: 0.9119 (m110) cc_final: 0.8836 (m110) REVERT: AI 86 ASP cc_start: 0.8898 (m-30) cc_final: 0.8694 (m-30) REVERT: AJ 73 TYR cc_start: 0.9360 (t80) cc_final: 0.9127 (t80) REVERT: AJ 105 GLU cc_start: 0.8589 (OUTLIER) cc_final: 0.8156 (tp30) REVERT: AK 1 MET cc_start: 0.9003 (tmm) cc_final: 0.8684 (ttp) REVERT: AK 101 ASP cc_start: 0.8637 (t70) cc_final: 0.8406 (t70) REVERT: AK 139 GLU cc_start: 0.8900 (mm-30) cc_final: 0.8555 (mm-30) REVERT: AK 158 ASP cc_start: 0.8971 (m-30) cc_final: 0.8735 (m-30) REVERT: AL 26 LYS cc_start: 0.9511 (mtpp) cc_final: 0.9188 (mtpp) REVERT: AL 27 LEU cc_start: 0.9792 (mt) cc_final: 0.9566 (mt) REVERT: AL 100 ASP cc_start: 0.8373 (t0) cc_final: 0.8012 (t0) REVERT: AN 100 ASP cc_start: 0.8226 (t70) cc_final: 0.7835 (t70) REVERT: AN 134 LYS cc_start: 0.9177 (ttpp) cc_final: 0.8975 (ttpp) REVERT: AN 144 ASP cc_start: 0.9262 (p0) cc_final: 0.9034 (p0) REVERT: AO 154 ASP cc_start: 0.8637 (m-30) cc_final: 0.8392 (m-30) REVERT: AP 10 ASN cc_start: 0.9140 (OUTLIER) cc_final: 0.8904 (t0) REVERT: AP 22 GLU cc_start: 0.9130 (mt-10) cc_final: 0.8792 (mt-10) REVERT: AQ 96 MET cc_start: 0.9060 (tmm) cc_final: 0.8817 (tmm) REVERT: AR 6 LYS cc_start: 0.9220 (ttmm) cc_final: 0.8970 (ttmm) REVERT: AR 10 ASN cc_start: 0.8980 (m-40) cc_final: 0.8680 (m-40) REVERT: AR 27 LYS cc_start: 0.9246 (tptt) cc_final: 0.8943 (tptt) REVERT: AR 60 GLN cc_start: 0.9142 (mm110) cc_final: 0.8806 (mm110) REVERT: AR 73 TYR cc_start: 0.9321 (t80) cc_final: 0.8991 (t80) REVERT: AR 100 ASP cc_start: 0.8264 (t70) cc_final: 0.8003 (t70) REVERT: AS 24 MET cc_start: 0.9357 (mmm) cc_final: 0.9006 (mpp) REVERT: AS 39 ARG cc_start: 0.8833 (mtm110) cc_final: 0.8621 (ptp-110) REVERT: AS 85 LEU cc_start: 0.9383 (OUTLIER) cc_final: 0.9144 (mm) REVERT: AS 87 TYR cc_start: 0.9148 (m-80) cc_final: 0.8923 (m-80) REVERT: AU 3 ASP cc_start: 0.7087 (p0) cc_final: 0.6714 (p0) REVERT: AU 71 ASN cc_start: 0.8677 (t0) cc_final: 0.8132 (t0) REVERT: AU 72 MET cc_start: 0.9263 (tmm) cc_final: 0.8948 (tmm) REVERT: AU 83 ARG cc_start: 0.8927 (ttp-170) cc_final: 0.8703 (ttp-170) REVERT: AU 100 ASP cc_start: 0.8186 (t0) cc_final: 0.7070 (t0) REVERT: AU 115 THR cc_start: 0.8730 (OUTLIER) cc_final: 0.8400 (p) REVERT: AU 128 GLN cc_start: 0.9064 (mp10) cc_final: 0.8827 (mm-40) REVERT: AU 131 GLN cc_start: 0.9101 (pm20) cc_final: 0.8883 (pm20) REVERT: AU 147 LYS cc_start: 0.9538 (tptp) cc_final: 0.9316 (tppt) REVERT: AV 10 ASN cc_start: 0.8994 (m110) cc_final: 0.8691 (m-40) REVERT: AV 14 GLU cc_start: 0.8957 (tm-30) cc_final: 0.8632 (tm-30) REVERT: AV 52 LYS cc_start: 0.9326 (tppp) cc_final: 0.9078 (tppp) REVERT: AV 57 ARG cc_start: 0.8783 (ttm110) cc_final: 0.8502 (ttm110) REVERT: AV 87 TYR cc_start: 0.9156 (m-80) cc_final: 0.8956 (m-10) REVERT: AV 100 ASP cc_start: 0.7209 (t0) cc_final: 0.6943 (t0) REVERT: AV 105 GLU cc_start: 0.8609 (OUTLIER) cc_final: 0.8121 (mp0) REVERT: AW 2 GLN cc_start: 0.7616 (OUTLIER) cc_final: 0.6458 (tm-30) REVERT: AW 15 GLN cc_start: 0.8569 (pm20) cc_final: 0.8280 (mp10) REVERT: AW 47 ASN cc_start: 0.9151 (m110) cc_final: 0.8812 (OUTLIER) REVERT: AW 54 GLU cc_start: 0.8741 (OUTLIER) cc_final: 0.8394 (pp20) REVERT: AW 77 ARG cc_start: 0.8870 (ptp-110) cc_final: 0.7989 (mtm110) REVERT: AW 83 ARG cc_start: 0.8700 (ttp-110) cc_final: 0.8415 (ttp80) REVERT: AW 88 TYR cc_start: 0.8842 (m-10) cc_final: 0.8571 (m-80) REVERT: AW 93 THR cc_start: 0.9206 (m) cc_final: 0.8856 (p) REVERT: AW 96 MET cc_start: 0.8861 (tmm) cc_final: 0.8627 (tmm) REVERT: AX 57 ARG cc_start: 0.9172 (OUTLIER) cc_final: 0.8914 (ptp-110) REVERT: AX 60 GLN cc_start: 0.8845 (pt0) cc_final: 0.8637 (pp30) REVERT: AX 64 ASP cc_start: 0.7994 (p0) cc_final: 0.7788 (p0) REVERT: AX 102 THR cc_start: 0.8408 (p) cc_final: 0.7725 (p) REVERT: AX 105 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8117 (pp20) REVERT: AX 115 MET cc_start: 0.8876 (tpp) cc_final: 0.8480 (ttm) REVERT: AX 134 LYS cc_start: 0.8561 (OUTLIER) cc_final: 0.8339 (ttmm) REVERT: AX 159 LYS cc_start: 0.9066 (OUTLIER) cc_final: 0.8843 (mmmm) REVERT: AY 2 GLN cc_start: 0.8743 (pt0) cc_final: 0.8144 (pp30) REVERT: AY 60 LEU cc_start: 0.9408 (OUTLIER) cc_final: 0.9171 (mt) REVERT: AY 67 ARG cc_start: 0.8896 (mtm-85) cc_final: 0.8639 (mtm-85) REVERT: AY 71 ASN cc_start: 0.8396 (t0) cc_final: 0.7320 (t0) REVERT: AY 74 THR cc_start: 0.8946 (m) cc_final: 0.8558 (t) REVERT: AY 82 ILE cc_start: 0.9271 (mm) cc_final: 0.8951 (mm) REVERT: AY 86 ASP cc_start: 0.9106 (m-30) cc_final: 0.8829 (m-30) REVERT: AY 100 ASP cc_start: 0.8532 (t0) cc_final: 0.8026 (t0) REVERT: AY 117 ASN cc_start: 0.9390 (m-40) cc_final: 0.8954 (m-40) REVERT: AY 131 GLN cc_start: 0.9291 (mm-40) cc_final: 0.9004 (mm-40) REVERT: AY 137 THR cc_start: 0.9577 (m) cc_final: 0.9325 (p) REVERT: AY 147 LYS cc_start: 0.9422 (ptpp) cc_final: 0.9147 (ptpp) REVERT: AY 148 GLU cc_start: 0.9031 (mp0) cc_final: 0.8642 (mp0) REVERT: AY 154 ASP cc_start: 0.9053 (p0) cc_final: 0.8741 (m-30) REVERT: AZ 102 THR cc_start: 0.9163 (m) cc_final: 0.8906 (p) REVERT: AZ 106 GLU cc_start: 0.9046 (tm-30) cc_final: 0.8607 (tm-30) REVERT: AZ 132 GLU cc_start: 0.8532 (mt-10) cc_final: 0.8304 (mt-10) REVERT: BA 2 ARG cc_start: 0.8099 (OUTLIER) cc_final: 0.7129 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9283 (tpp80) cc_final: 0.8703 (tpp80) REVERT: BA 21 GLU cc_start: 0.8889 (pm20) cc_final: 0.8666 (pm20) REVERT: BA 29 LYS cc_start: 0.8381 (tptt) cc_final: 0.7700 (tptt) REVERT: BA 39 GLU cc_start: 0.9243 (tp30) cc_final: 0.8623 (tp30) REVERT: BA 42 ARG cc_start: 0.8697 (ttp80) cc_final: 0.8285 (ttp80) REVERT: BA 46 MET cc_start: 0.8720 (mmt) cc_final: 0.8304 (mmm) REVERT: BA 52 LYS cc_start: 0.8768 (tptp) cc_final: 0.8400 (tptp) REVERT: BA 54 GLU cc_start: 0.9240 (pt0) cc_final: 0.8816 (pm20) REVERT: BB 1 MET cc_start: 0.8226 (ptm) cc_final: 0.7663 (ptm) REVERT: BB 4 PHE cc_start: 0.8209 (m-80) cc_final: 0.7914 (m-80) REVERT: BB 25 THR cc_start: 0.8936 (m) cc_final: 0.8720 (m) REVERT: BB 37 PHE cc_start: 0.8703 (t80) cc_final: 0.8405 (t80) REVERT: BD 42 GLU cc_start: 0.8192 (mt-10) cc_final: 0.7537 (mt-10) REVERT: BD 184 GLU cc_start: 0.8403 (mp0) cc_final: 0.8086 (mp0) REVERT: BD 392 GLU cc_start: 0.7941 (mm-30) cc_final: 0.7574 (mm-30) REVERT: BD 503 GLU cc_start: 0.8691 (mm-30) cc_final: 0.8430 (mm-30) REVERT: BD 516 ASN cc_start: 0.8718 (m-40) cc_final: 0.8449 (m-40) REVERT: BD 643 LYS cc_start: 0.9311 (tppp) cc_final: 0.9028 (tppp) REVERT: BD 700 ILE cc_start: 0.8399 (OUTLIER) cc_final: 0.8131 (mp) REVERT: BD 705 GLU cc_start: 0.7536 (pp20) cc_final: 0.7276 (pp20) REVERT: BD 706 ILE cc_start: 0.8558 (mm) cc_final: 0.8306 (mm) REVERT: BD 817 LYS cc_start: 0.9215 (tmtt) cc_final: 0.8992 (tptt) REVERT: BF 198 ASN cc_start: 0.8998 (p0) cc_final: 0.8609 (p0) REVERT: BF 202 ARG cc_start: 0.9282 (ttp-110) cc_final: 0.8839 (ttp-110) REVERT: BG 112 GLU cc_start: 0.8663 (pp20) cc_final: 0.8444 (pp20) REVERT: BH 41 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8695 (mm-30) REVERT: BH 59 PHE cc_start: 0.9108 (m-10) cc_final: 0.8528 (m-80) REVERT: BH 77 MET cc_start: 0.8447 (mmp) cc_final: 0.8214 (tpp) REVERT: BH 102 THR cc_start: 0.8689 (m) cc_final: 0.8425 (t) REVERT: BH 113 ARG cc_start: 0.8853 (mpt-90) cc_final: 0.8623 (mpt-90) REVERT: BH 135 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8870 (tm-30) REVERT: BH 141 MET cc_start: 0.5759 (tpp) cc_final: 0.5235 (tpp) REVERT: BI 1 MET cc_start: 0.7508 (pmt) cc_final: 0.6679 (pmm) REVERT: BI 3 ASP cc_start: 0.7756 (p0) cc_final: 0.7235 (p0) REVERT: BI 10 ASN cc_start: 0.8169 (t0) cc_final: 0.7684 (t0) REVERT: BI 13 ASP cc_start: 0.9004 (m-30) cc_final: 0.8516 (t0) REVERT: BI 27 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9164 (tt) REVERT: BI 37 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.8121 (ttm110) REVERT: BI 71 ASN cc_start: 0.7611 (t0) cc_final: 0.7250 (t0) REVERT: BI 77 ARG cc_start: 0.8999 (mpp80) cc_final: 0.8777 (mpp80) REVERT: BI 100 ASP cc_start: 0.8029 (t70) cc_final: 0.7539 (p0) REVERT: BI 131 GLN cc_start: 0.9082 (mm110) cc_final: 0.8814 (mm110) REVERT: BJ 37 LEU cc_start: 0.9279 (pp) cc_final: 0.8362 (tp) REVERT: BJ 41 GLU cc_start: 0.9529 (mm-30) cc_final: 0.8944 (mm-30) REVERT: BJ 109 LEU cc_start: 0.8598 (mp) cc_final: 0.8286 (mm) REVERT: BJ 124 GLU cc_start: 0.8582 (pm20) cc_final: 0.8347 (pm20) REVERT: BJ 138 SER cc_start: 0.9122 (m) cc_final: 0.8895 (p) REVERT: BJ 148 GLU cc_start: 0.9028 (mp0) cc_final: 0.8763 (pm20) REVERT: BK 13 ASP cc_start: 0.9296 (t70) cc_final: 0.9064 (t70) REVERT: BK 20 ASP cc_start: 0.8489 (p0) cc_final: 0.8253 (p0) REVERT: BK 26 LYS cc_start: 0.9242 (mtmm) cc_final: 0.9013 (ptmt) REVERT: BK 53 LYS cc_start: 0.9140 (ptmt) cc_final: 0.8869 (ptmt) REVERT: BK 54 GLU cc_start: 0.8686 (mm-30) cc_final: 0.8257 (mp0) REVERT: BK 71 ASN cc_start: 0.7963 (t0) cc_final: 0.7357 (t0) REVERT: BK 156 ILE cc_start: 0.9483 (OUTLIER) cc_final: 0.9237 (pt) REVERT: BL 6 GLN cc_start: 0.8417 (pt0) cc_final: 0.8002 (pt0) REVERT: BL 17 TYR cc_start: 0.7869 (m-80) cc_final: 0.7668 (m-80) REVERT: BL 38 ARG cc_start: 0.9281 (ttp-110) cc_final: 0.9038 (ttp-110) REVERT: BL 46 ASN cc_start: 0.8943 (t0) cc_final: 0.8637 (t0) REVERT: BL 87 TRP cc_start: 0.9017 (m-10) cc_final: 0.8712 (m-10) REVERT: BL 90 ARG cc_start: 0.8272 (OUTLIER) cc_final: 0.7743 (ttt180) REVERT: BL 109 LEU cc_start: 0.8726 (mt) cc_final: 0.8462 (mt) REVERT: BL 154 ASP cc_start: 0.9225 (OUTLIER) cc_final: 0.8959 (t0) REVERT: BM 17 LYS cc_start: 0.8520 (mtmm) cc_final: 0.7960 (mtmm) REVERT: BM 82 ILE cc_start: 0.9049 (OUTLIER) cc_final: 0.8843 (mp) REVERT: BM 84 ASP cc_start: 0.9108 (m-30) cc_final: 0.8873 (m-30) REVERT: BM 86 ASP cc_start: 0.9319 (m-30) cc_final: 0.9108 (m-30) REVERT: BM 96 MET cc_start: 0.9338 (tmm) cc_final: 0.8775 (tmm) REVERT: BM 100 ASP cc_start: 0.8683 (t0) cc_final: 0.8207 (t0) REVERT: BM 117 ASN cc_start: 0.9293 (m-40) cc_final: 0.8959 (m-40) REVERT: BM 153 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7892 (mm) REVERT: BM 154 ASP cc_start: 0.9140 (m-30) cc_final: 0.8842 (m-30) REVERT: BO 61 LYS cc_start: 0.9054 (mppt) cc_final: 0.8751 (mtmm) REVERT: BO 100 ASP cc_start: 0.8199 (t0) cc_final: 0.7953 (t70) REVERT: BO 128 GLN cc_start: 0.8968 (tp-100) cc_final: 0.8339 (tp-100) REVERT: BO 135 GLU cc_start: 0.8802 (mp0) cc_final: 0.8568 (mm-30) REVERT: BO 148 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8352 (pt0) REVERT: BP 10 ASN cc_start: 0.9334 (m110) cc_final: 0.9064 (m110) REVERT: BP 20 ASP cc_start: 0.8948 (p0) cc_final: 0.8737 (p0) REVERT: BP 134 LYS cc_start: 0.9547 (ttmt) cc_final: 0.9291 (ttmt) REVERT: BQ 27 LYS cc_start: 0.9016 (ptpp) cc_final: 0.8629 (ptpp) REVERT: BQ 76 GLU cc_start: 0.7804 (pm20) cc_final: 0.7399 (pm20) REVERT: BQ 88 TYR cc_start: 0.9246 (m-80) cc_final: 0.9034 (m-80) REVERT: BQ 105 GLU cc_start: 0.8511 (OUTLIER) cc_final: 0.7882 (tm-30) REVERT: BR 143 GLU cc_start: 0.8782 (tp30) cc_final: 0.8524 (tm-30) REVERT: BS 1 MET cc_start: 0.8712 (ptm) cc_final: 0.8216 (ptm) REVERT: BS 15 GLN cc_start: 0.8592 (mm-40) cc_final: 0.8366 (mm-40) REVERT: BS 58 LYS cc_start: 0.9288 (ttpt) cc_final: 0.7626 (ttpt) REVERT: BS 64 ASP cc_start: 0.8501 (p0) cc_final: 0.8247 (p0) REVERT: BS 85 LEU cc_start: 0.9676 (OUTLIER) cc_final: 0.9416 (mm) REVERT: BS 106 GLU cc_start: 0.8626 (tm-30) cc_final: 0.8402 (tt0) REVERT: BU 100 ASP cc_start: 0.8199 (t0) cc_final: 0.7989 (t0) REVERT: BU 129 SER cc_start: 0.9559 (OUTLIER) cc_final: 0.9338 (t) REVERT: BU 134 LYS cc_start: 0.9167 (ttpt) cc_final: 0.8916 (ttpp) REVERT: BU 154 ASP cc_start: 0.8824 (m-30) cc_final: 0.8430 (m-30) REVERT: BW 76 GLU cc_start: 0.8055 (pm20) cc_final: 0.7422 (pm20) REVERT: BW 100 ASP cc_start: 0.8184 (t0) cc_final: 0.7676 (t0) REVERT: BY 14 GLU cc_start: 0.8566 (mp0) cc_final: 0.8341 (mp0) REVERT: BY 24 ASP cc_start: 0.8660 (m-30) cc_final: 0.8438 (m-30) REVERT: BY 37 LEU cc_start: 0.9667 (OUTLIER) cc_final: 0.9358 (mp) REVERT: BY 56 ASP cc_start: 0.8870 (m-30) cc_final: 0.8589 (m-30) REVERT: BY 60 GLN cc_start: 0.9105 (OUTLIER) cc_final: 0.8609 (mt0) REVERT: BZ 10 ASN cc_start: 0.9466 (m110) cc_final: 0.9153 (m-40) REVERT: BZ 15 GLN cc_start: 0.7917 (tp-100) cc_final: 0.7413 (mm-40) REVERT: BZ 24 MET cc_start: 0.9059 (mmm) cc_final: 0.8694 (mmm) REVERT: BZ 154 ASP cc_start: 0.8826 (m-30) cc_final: 0.8331 (m-30) REVERT: CB 6 LYS cc_start: 0.9402 (mmtp) cc_final: 0.9169 (mttp) REVERT: CB 12 ASP cc_start: 0.9215 (t0) cc_final: 0.8957 (t0) REVERT: CB 37 LEU cc_start: 0.8925 (tp) cc_final: 0.8344 (tp) REVERT: CB 41 GLU cc_start: 0.8479 (OUTLIER) cc_final: 0.8214 (mp0) REVERT: CB 53 GLN cc_start: 0.8586 (OUTLIER) cc_final: 0.8080 (tm-30) REVERT: CB 58 LEU cc_start: 0.9247 (tm) cc_final: 0.8947 (tm) REVERT: CB 76 GLU cc_start: 0.8626 (pm20) cc_final: 0.8340 (mp0) REVERT: CB 100 ASP cc_start: 0.8395 (t0) cc_final: 0.7625 (t0) REVERT: CB 105 GLU cc_start: 0.9083 (tt0) cc_final: 0.8827 (tt0) REVERT: CB 106 GLU cc_start: 0.8747 (tm-30) cc_final: 0.8460 (tm-30) REVERT: CB 128 GLN cc_start: 0.9220 (mm-40) cc_final: 0.8805 (mm-40) REVERT: CB 132 GLU cc_start: 0.8595 (mt-10) cc_final: 0.7485 (mt-10) REVERT: CC 1 MET cc_start: 0.7777 (OUTLIER) cc_final: 0.7393 (ppp) REVERT: CC 35 GLU cc_start: 0.9071 (tp30) cc_final: 0.8615 (tp30) REVERT: CD 24 ASP cc_start: 0.9296 (t70) cc_final: 0.9033 (t70) REVERT: CD 27 LYS cc_start: 0.9504 (tptt) cc_final: 0.9124 (mmtt) REVERT: CD 52 LYS cc_start: 0.9002 (tppp) cc_final: 0.8629 (tppp) REVERT: CD 56 ASP cc_start: 0.9029 (m-30) cc_final: 0.8542 (m-30) REVERT: CD 60 GLN cc_start: 0.9187 (pp30) cc_final: 0.8935 (pp30) REVERT: CD 73 TYR cc_start: 0.9033 (t80) cc_final: 0.8404 (t80) REVERT: CD 105 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8565 (mm-30) REVERT: CD 114 GLU cc_start: 0.8925 (mp0) cc_final: 0.8532 (mp0) REVERT: CE 25 ASP cc_start: 0.9421 (m-30) cc_final: 0.9175 (p0) REVERT: CE 26 LYS cc_start: 0.9430 (ptmt) cc_final: 0.9211 (ptmt) REVERT: CE 39 ARG cc_start: 0.9011 (mpp80) cc_final: 0.8672 (mtm-85) REVERT: CE 54 GLU cc_start: 0.8003 (tm-30) cc_final: 0.7606 (tm-30) REVERT: CE 58 LYS cc_start: 0.9265 (ptmm) cc_final: 0.8627 (ptpp) REVERT: CE 82 ILE cc_start: 0.9460 (OUTLIER) cc_final: 0.8825 (mp) REVERT: CE 86 ASP cc_start: 0.9188 (m-30) cc_final: 0.8803 (m-30) REVERT: CE 105 ASP cc_start: 0.8638 (m-30) cc_final: 0.8324 (m-30) REVERT: CE 128 GLN cc_start: 0.9299 (mt0) cc_final: 0.9033 (mm-40) REVERT: CE 147 LYS cc_start: 0.9614 (pptt) cc_final: 0.9383 (pptt) REVERT: CF 60 GLN cc_start: 0.8421 (pp30) cc_final: 0.8168 (pp30) REVERT: CF 144 ASP cc_start: 0.9187 (p0) cc_final: 0.8950 (p0) REVERT: CF 145 ASP cc_start: 0.9379 (m-30) cc_final: 0.9131 (m-30) REVERT: CF 148 GLU cc_start: 0.9009 (tp30) cc_final: 0.8235 (tp30) REVERT: CG 15 GLN cc_start: 0.8171 (pp30) cc_final: 0.7886 (pp30) REVERT: CG 54 GLU cc_start: 0.8495 (tp30) cc_final: 0.8086 (tp30) REVERT: CG 58 LYS cc_start: 0.9362 (mtpt) cc_final: 0.8839 (mtpm) REVERT: CG 105 ASP cc_start: 0.8463 (p0) cc_final: 0.8209 (p0) REVERT: CI 3 MET cc_start: 0.8414 (ttm) cc_final: 0.8086 (ttm) REVERT: CI 4 PHE cc_start: 0.8389 (m-80) cc_final: 0.7971 (m-80) REVERT: CI 7 THR cc_start: 0.8252 (m) cc_final: 0.7745 (p) REVERT: CI 23 GLN cc_start: 0.8692 (mt0) cc_final: 0.8336 (mt0) REVERT: CI 37 PHE cc_start: 0.8992 (t80) cc_final: 0.8536 (t80) REVERT: CJ 3 MET cc_start: 0.8017 (mmm) cc_final: 0.7797 (mmm) REVERT: CJ 5 ARG cc_start: 0.8659 (ttm-80) cc_final: 0.8311 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9187 (m) cc_final: 0.8821 (p) REVERT: CJ 21 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8217 (mm-30) REVERT: CJ 54 GLU cc_start: 0.7863 (pp20) cc_final: 0.7579 (pp20) REVERT: CL 70 ARG cc_start: 0.9114 (mtp-110) cc_final: 0.8885 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9341 (m-80) cc_final: 0.8742 (m-80) REVERT: CL 202 MET cc_start: 0.9227 (OUTLIER) cc_final: 0.8907 (mtp) REVERT: CL 209 TYR cc_start: 0.7766 (t80) cc_final: 0.7545 (t80) REVERT: CL 228 LEU cc_start: 0.9113 (OUTLIER) cc_final: 0.8821 (mm) REVERT: CL 293 ASP cc_start: 0.8589 (t0) cc_final: 0.8302 (t0) REVERT: CL 304 TYR cc_start: 0.8115 (t80) cc_final: 0.7797 (t80) REVERT: CL 313 ASP cc_start: 0.8580 (m-30) cc_final: 0.8206 (m-30) REVERT: CL 322 ARG cc_start: 0.8537 (mtt90) cc_final: 0.8278 (mtt90) REVERT: CL 331 LYS cc_start: 0.9222 (tmtm) cc_final: 0.8953 (tmmm) REVERT: CL 384 GLN cc_start: 0.8736 (mm110) cc_final: 0.8481 (mm110) REVERT: CL 643 LYS cc_start: 0.9341 (tppp) cc_final: 0.9025 (tppp) REVERT: CN 202 ARG cc_start: 0.9270 (tmm-80) cc_final: 0.8823 (tmm-80) REVERT: CO 108 ASN cc_start: 0.9132 (m-40) cc_final: 0.8595 (m-40) REVERT: CP 23 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.9088 (mm) REVERT: CP 27 LYS cc_start: 0.9350 (tptm) cc_final: 0.9084 (tptt) REVERT: CP 85 MET cc_start: 0.8829 (mtp) cc_final: 0.8556 (mtp) REVERT: CP 105 GLU cc_start: 0.8631 (pt0) cc_final: 0.8044 (pt0) REVERT: CP 134 LYS cc_start: 0.9173 (ttpt) cc_final: 0.8935 (tttp) REVERT: CQ 13 ASP cc_start: 0.8927 (t0) cc_final: 0.8655 (t0) REVERT: CQ 39 ARG cc_start: 0.8606 (ptt-90) cc_final: 0.8308 (ptt-90) REVERT: CQ 100 ASP cc_start: 0.8476 (t70) cc_final: 0.8106 (t0) REVERT: CQ 113 LYS cc_start: 0.9164 (ptmm) cc_final: 0.8763 (ttpp) REVERT: CQ 117 ASN cc_start: 0.9495 (m110) cc_final: 0.9064 (m110) REVERT: CR 17 TYR cc_start: 0.8842 (OUTLIER) cc_final: 0.7789 (t80) REVERT: CR 41 GLU cc_start: 0.9170 (mm-30) cc_final: 0.8667 (mp0) REVERT: CR 60 GLN cc_start: 0.8443 (pp30) cc_final: 0.8139 (pp30) REVERT: CR 105 GLU cc_start: 0.8581 (mm-30) cc_final: 0.8016 (mm-30) REVERT: CR 106 GLU cc_start: 0.7963 (pp20) cc_final: 0.7736 (pp20) REVERT: CR 107 ILE cc_start: 0.9151 (mm) cc_final: 0.8519 (mm) REVERT: CS 10 ASN cc_start: 0.8934 (m110) cc_final: 0.8613 (m-40) REVERT: CS 15 GLN cc_start: 0.8785 (pm20) cc_final: 0.8357 (pm20) REVERT: CS 106 GLU cc_start: 0.7853 (tm-30) cc_final: 0.7526 (tm-30) REVERT: CS 131 GLN cc_start: 0.9254 (mm-40) cc_final: 0.9010 (mm-40) REVERT: CT 86 ASP cc_start: 0.9144 (t70) cc_final: 0.8930 (t0) REVERT: CT 128 GLN cc_start: 0.9267 (tp40) cc_final: 0.8890 (tp-100) REVERT: CU 15 GLN cc_start: 0.8273 (pp30) cc_final: 0.7950 (pp30) REVERT: CU 25 ASP cc_start: 0.8912 (m-30) cc_final: 0.8579 (m-30) REVERT: CU 35 GLU cc_start: 0.8168 (tp30) cc_final: 0.7934 (tp30) REVERT: CU 100 ASP cc_start: 0.8755 (t0) cc_final: 0.8408 (t0) REVERT: CU 154 ASP cc_start: 0.8921 (m-30) cc_final: 0.8623 (m-30) REVERT: CW 10 ASN cc_start: 0.9055 (OUTLIER) cc_final: 0.8616 (t0) REVERT: CW 60 GLN cc_start: 0.8963 (mt0) cc_final: 0.8510 (mp10) REVERT: CW 105 GLU cc_start: 0.8331 (mm-30) cc_final: 0.8026 (mm-30) REVERT: CW 119 LEU cc_start: 0.8908 (mm) cc_final: 0.8460 (mm) REVERT: CX 15 GLN cc_start: 0.8129 (pp30) cc_final: 0.7699 (pp30) REVERT: CX 17 LYS cc_start: 0.8679 (mtmm) cc_final: 0.8471 (mppt) REVERT: CX 24 MET cc_start: 0.8781 (mmp) cc_final: 0.8492 (mmm) REVERT: CX 28 LYS cc_start: 0.8985 (mmtm) cc_final: 0.8700 (mmtt) REVERT: CY 22 GLU cc_start: 0.8787 (mt-10) cc_final: 0.8534 (mt-10) REVERT: CY 73 TYR cc_start: 0.8936 (t80) cc_final: 0.8689 (t80) REVERT: CY 102 THR cc_start: 0.8897 (p) cc_final: 0.8477 (p) REVERT: CZ 25 ASP cc_start: 0.9063 (m-30) cc_final: 0.8793 (m-30) REVERT: DA 10 ASN cc_start: 0.8880 (t0) cc_final: 0.8516 (t0) REVERT: DB 54 GLU cc_start: 0.8980 (mm-30) cc_final: 0.8745 (mm-30) REVERT: DB 64 ASP cc_start: 0.9152 (p0) cc_final: 0.8943 (p0) REVERT: DB 77 ARG cc_start: 0.8509 (OUTLIER) cc_final: 0.8074 (mtm180) REVERT: DB 113 LYS cc_start: 0.9226 (ttpp) cc_final: 0.8861 (tmmt) REVERT: DD 19 GLN cc_start: 0.8742 (OUTLIER) cc_final: 0.8525 (mt0) REVERT: DF 207 GLU cc_start: 0.8617 (tp30) cc_final: 0.8302 (tp30) REVERT: DF 209 LYS cc_start: 0.9275 (mppt) cc_final: 0.9061 (mppt) REVERT: DF 214 ASN cc_start: 0.8708 (t0) cc_final: 0.8407 (t0) REVERT: DF 216 MET cc_start: 0.8687 (mmp) cc_final: 0.8348 (mmm) REVERT: DF 219 LEU cc_start: 0.8921 (mt) cc_final: 0.8719 (mp) REVERT: DF 226 ASN cc_start: 0.8590 (t0) cc_final: 0.8367 (t0) REVERT: DG 5 THR cc_start: 0.9218 (m) cc_final: 0.8925 (m) REVERT: DG 6 LYS cc_start: 0.9413 (mmmt) cc_final: 0.8963 (mmmm) REVERT: DG 22 GLU cc_start: 0.8856 (mp0) cc_final: 0.8270 (mp0) REVERT: DG 23 LEU cc_start: 0.9548 (OUTLIER) cc_final: 0.9337 (mm) REVERT: DG 157 ILE cc_start: 0.8767 (OUTLIER) cc_final: 0.8540 (mp) REVERT: DG 159 LYS cc_start: 0.9036 (tppp) cc_final: 0.8835 (tptp) REVERT: DG 160 MET cc_start: 0.8774 (tmm) cc_final: 0.8137 (tmm) REVERT: DH 1 MET cc_start: 0.7182 (ppp) cc_final: 0.6556 (ptm) REVERT: DH 17 LYS cc_start: 0.9064 (ptpp) cc_final: 0.8863 (ptpp) REVERT: DH 24 MET cc_start: 0.8507 (mmp) cc_final: 0.8232 (mmm) REVERT: DH 82 ILE cc_start: 0.9519 (mm) cc_final: 0.9030 (mm) REVERT: DH 86 ASP cc_start: 0.8822 (m-30) cc_final: 0.8382 (m-30) REVERT: DH 96 MET cc_start: 0.8865 (tmm) cc_final: 0.8664 (tmt) REVERT: DH 106 GLU cc_start: 0.8699 (tt0) cc_final: 0.8100 (tt0) REVERT: DH 134 LYS cc_start: 0.9306 (OUTLIER) cc_final: 0.8977 (ttmm) REVERT: DI 6 LYS cc_start: 0.9496 (tppp) cc_final: 0.9119 (tppp) REVERT: DI 10 ASN cc_start: 0.9492 (m110) cc_final: 0.9024 (m110) REVERT: DI 22 GLU cc_start: 0.8367 (mp0) cc_final: 0.7994 (mp0) REVERT: DI 23 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9137 (mm) REVERT: DI 61 LYS cc_start: 0.9355 (mtpt) cc_final: 0.9062 (mttt) REVERT: DI 75 GLU cc_start: 0.8601 (tm-30) cc_final: 0.8154 (tm-30) REVERT: DI 105 GLU cc_start: 0.8722 (mm-30) cc_final: 0.8479 (tp30) REVERT: DI 134 LYS cc_start: 0.9364 (tttm) cc_final: 0.9161 (tttm) REVERT: DI 135 GLU cc_start: 0.8782 (tm-30) cc_final: 0.8512 (tm-30) REVERT: DI 148 GLU cc_start: 0.8907 (tt0) cc_final: 0.8532 (tm-30) REVERT: DI 152 TYR cc_start: 0.9164 (m-80) cc_final: 0.8870 (m-80) REVERT: DI 154 ASP cc_start: 0.9071 (m-30) cc_final: 0.8868 (m-30) REVERT: DJ 2 GLN cc_start: 0.9163 (pt0) cc_final: 0.8364 (pt0) REVERT: DJ 10 ASN cc_start: 0.9462 (m110) cc_final: 0.9161 (m110) REVERT: DJ 13 ASP cc_start: 0.9050 (t70) cc_final: 0.8783 (t0) REVERT: DJ 25 ASP cc_start: 0.9275 (m-30) cc_final: 0.8854 (m-30) REVERT: DJ 28 LYS cc_start: 0.9588 (mtmm) cc_final: 0.9309 (mtmt) REVERT: DJ 30 TYR cc_start: 0.8733 (t80) cc_final: 0.8473 (t80) REVERT: DJ 39 ARG cc_start: 0.8372 (mtm110) cc_final: 0.8166 (mtm-85) REVERT: DJ 100 ASP cc_start: 0.8558 (t70) cc_final: 0.8078 (t0) REVERT: DJ 134 LYS cc_start: 0.9566 (ptmm) cc_final: 0.9330 (ptpp) REVERT: DJ 161 SER cc_start: 0.9381 (m) cc_final: 0.9061 (p) REVERT: DK 24 ASP cc_start: 0.8832 (p0) cc_final: 0.8532 (p0) REVERT: DK 75 GLU cc_start: 0.8949 (pp20) cc_final: 0.8500 (pp20) REVERT: DK 105 GLU cc_start: 0.8596 (tp30) cc_final: 0.8338 (tp30) REVERT: DK 160 MET cc_start: 0.8642 (tpp) cc_final: 0.7934 (mtt) REVERT: DL 113 LYS cc_start: 0.8748 (tttp) cc_final: 0.8494 (ttmt) REVERT: DL 154 ASP cc_start: 0.9026 (m-30) cc_final: 0.8798 (m-30) REVERT: DL 155 TYR cc_start: 0.9293 (t80) cc_final: 0.8784 (t80) REVERT: DN 53 GLN cc_start: 0.8970 (OUTLIER) cc_final: 0.8710 (mp10) REVERT: DN 64 ASP cc_start: 0.8805 (p0) cc_final: 0.8591 (p0) REVERT: DN 123 ILE cc_start: 0.9204 (mp) cc_final: 0.8967 (tp) REVERT: DN 154 ASP cc_start: 0.8791 (m-30) cc_final: 0.8215 (m-30) REVERT: DO 1 MET cc_start: 0.9059 (ptm) cc_final: 0.8562 (ptt) REVERT: DO 2 GLN cc_start: 0.8619 (pp30) cc_final: 0.7849 (pp30) REVERT: DO 15 GLN cc_start: 0.9313 (mp10) cc_final: 0.8888 (pm20) REVERT: DO 28 LYS cc_start: 0.9358 (mppt) cc_final: 0.9027 (mttp) REVERT: DO 54 GLU cc_start: 0.8949 (OUTLIER) cc_final: 0.8670 (mm-30) REVERT: DO 64 ASP cc_start: 0.9026 (p0) cc_final: 0.8472 (p0) REVERT: DO 88 TYR cc_start: 0.8883 (m-80) cc_final: 0.8436 (m-80) REVERT: DO 100 ASP cc_start: 0.8490 (t0) cc_final: 0.7678 (t0) REVERT: DO 131 GLN cc_start: 0.8741 (mm110) cc_final: 0.8271 (mm110) REVERT: DP 22 GLU cc_start: 0.8674 (mt-10) cc_final: 0.8183 (mt-10) REVERT: DP 53 GLN cc_start: 0.8909 (mt0) cc_final: 0.8488 (mp10) REVERT: DP 60 GLN cc_start: 0.8737 (mp10) cc_final: 0.8325 (mp10) REVERT: DP 128 GLN cc_start: 0.9222 (tp40) cc_final: 0.9021 (tp40) REVERT: DP 144 ASP cc_start: 0.9102 (p0) cc_final: 0.8826 (p0) REVERT: DQ 15 GLN cc_start: 0.8383 (pp30) cc_final: 0.8168 (pp30) REVERT: DQ 17 LYS cc_start: 0.8772 (mppt) cc_final: 0.8568 (mtmm) REVERT: DQ 24 MET cc_start: 0.9118 (mmt) cc_final: 0.8583 (mmm) REVERT: DQ 25 ASP cc_start: 0.8997 (m-30) cc_final: 0.8744 (m-30) REVERT: DQ 28 LYS cc_start: 0.9357 (mtmm) cc_final: 0.9053 (mtmm) REVERT: DQ 106 GLU cc_start: 0.8877 (tm-30) cc_final: 0.8474 (tm-30) REVERT: DQ 149 MET cc_start: 0.9556 (mmm) cc_final: 0.9329 (mmm) REVERT: DQ 154 ASP cc_start: 0.8704 (m-30) cc_final: 0.8476 (m-30) REVERT: DR 86 ASP cc_start: 0.8704 (t70) cc_final: 0.8372 (t0) REVERT: DR 105 GLU cc_start: 0.8441 (tm-30) cc_final: 0.8057 (tm-30) REVERT: DR 141 MET cc_start: 0.7839 (ttp) cc_final: 0.7340 (ttm) REVERT: DR 154 ASP cc_start: 0.9087 (m-30) cc_final: 0.8670 (m-30) REVERT: DS 86 ASP cc_start: 0.8749 (m-30) cc_final: 0.8502 (m-30) REVERT: DS 113 LYS cc_start: 0.9009 (tppp) cc_final: 0.8642 (mmtt) REVERT: DS 117 ASN cc_start: 0.9207 (m-40) cc_final: 0.8945 (m-40) REVERT: DU 21 GLU cc_start: 0.8282 (mm-30) cc_final: 0.7943 (mm-30) REVERT: DV 238 GLN cc_start: 0.8345 (tp40) cc_final: 0.7885 (mm110) REVERT: DW 241 ASN cc_start: 0.8721 (p0) cc_final: 0.8499 (p0) outliers start: 569 outliers final: 193 residues processed: 3911 average time/residue: 1.8397 time to fit residues: 10102.4927 Evaluate side-chains 3609 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 3371 time to evaluate : 8.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 66 VAL Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AC residue 41 GLU Chi-restraints excluded: chain AC residue 62 ARG Chi-restraints excluded: chain AD residue 6 THR Chi-restraints excluded: chain AD residue 45 SER Chi-restraints excluded: chain AD residue 119 LEU Chi-restraints excluded: chain AD residue 137 THR Chi-restraints excluded: chain AE residue 10 GLN Chi-restraints excluded: chain AE residue 138 LEU Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 66 THR Chi-restraints excluded: chain AF residue 72 MET Chi-restraints excluded: chain AF residue 104 LEU Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AH residue 37 LEU Chi-restraints excluded: chain AH residue 134 LYS Chi-restraints excluded: chain AI residue 133 ILE Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AJ residue 98 SER Chi-restraints excluded: chain AJ residue 105 GLU Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AL residue 106 GLU Chi-restraints excluded: chain AL residue 160 LEU Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 72 MET Chi-restraints excluded: chain AP residue 10 ASN Chi-restraints excluded: chain AQ residue 47 ASN Chi-restraints excluded: chain AQ residue 137 THR Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AR residue 65 ILE Chi-restraints excluded: chain AS residue 85 LEU Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 93 THR Chi-restraints excluded: chain AU residue 115 THR Chi-restraints excluded: chain AU residue 130 ILE Chi-restraints excluded: chain AV residue 105 GLU Chi-restraints excluded: chain AV residue 153 PHE Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 14 GLU Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AX residue 57 ARG Chi-restraints excluded: chain AX residue 109 LEU Chi-restraints excluded: chain AX residue 134 LYS Chi-restraints excluded: chain AX residue 159 LYS Chi-restraints excluded: chain AY residue 17 LYS Chi-restraints excluded: chain AY residue 60 LEU Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 53 VAL Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 700 ILE Chi-restraints excluded: chain BD residue 764 GLU Chi-restraints excluded: chain BD residue 828 SER Chi-restraints excluded: chain BD residue 831 LEU Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BH residue 16 ARG Chi-restraints excluded: chain BH residue 140 LEU Chi-restraints excluded: chain BI residue 27 LEU Chi-restraints excluded: chain BI residue 37 ARG Chi-restraints excluded: chain BI residue 133 ILE Chi-restraints excluded: chain BJ residue 64 ASP Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BK residue 3 ASP Chi-restraints excluded: chain BK residue 104 LEU Chi-restraints excluded: chain BK residue 126 THR Chi-restraints excluded: chain BK residue 151 VAL Chi-restraints excluded: chain BK residue 156 ILE Chi-restraints excluded: chain BL residue 85 TYR Chi-restraints excluded: chain BL residue 90 ARG Chi-restraints excluded: chain BL residue 154 ASP Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 44 ILE Chi-restraints excluded: chain BM residue 66 THR Chi-restraints excluded: chain BM residue 82 ILE Chi-restraints excluded: chain BM residue 93 THR Chi-restraints excluded: chain BM residue 119 LEU Chi-restraints excluded: chain BM residue 153 LEU Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 65 ILE Chi-restraints excluded: chain BO residue 132 GLU Chi-restraints excluded: chain BP residue 144 ASP Chi-restraints excluded: chain BQ residue 5 THR Chi-restraints excluded: chain BQ residue 105 GLU Chi-restraints excluded: chain BR residue 5 VAL Chi-restraints excluded: chain BR residue 47 ASN Chi-restraints excluded: chain BR residue 83 LEU Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 130 ILE Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BU residue 61 LYS Chi-restraints excluded: chain BU residue 129 SER Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BW residue 145 ASP Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BX residue 82 ILE Chi-restraints excluded: chain BX residue 135 GLU Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 60 GLN Chi-restraints excluded: chain BY residue 140 LEU Chi-restraints excluded: chain BZ residue 64 ASP Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain BZ residue 147 LYS Chi-restraints excluded: chain CB residue 23 LEU Chi-restraints excluded: chain CB residue 41 GLU Chi-restraints excluded: chain CB residue 43 LEU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CB residue 102 THR Chi-restraints excluded: chain CB residue 126 VAL Chi-restraints excluded: chain CC residue 1 MET Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CC residue 161 SER Chi-restraints excluded: chain CD residue 145 ASP Chi-restraints excluded: chain CE residue 72 MET Chi-restraints excluded: chain CE residue 75 THR Chi-restraints excluded: chain CE residue 82 ILE Chi-restraints excluded: chain CF residue 4 VAL Chi-restraints excluded: chain CF residue 102 THR Chi-restraints excluded: chain CF residue 123 ILE Chi-restraints excluded: chain CI residue 57 THR Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 202 MET Chi-restraints excluded: chain CL residue 228 LEU Chi-restraints excluded: chain CL residue 247 ASP Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 726 LEU Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 224 SER Chi-restraints excluded: chain CO residue 97 ASN Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 49 THR Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 17 TYR Chi-restraints excluded: chain CR residue 23 LEU Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 81 CYS Chi-restraints excluded: chain CS residue 1 MET Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CS residue 161 SER Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 58 LEU Chi-restraints excluded: chain CT residue 61 LYS Chi-restraints excluded: chain CT residue 135 GLU Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CU residue 106 GLU Chi-restraints excluded: chain CW residue 9 VAL Chi-restraints excluded: chain CW residue 10 ASN Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 86 ASP Chi-restraints excluded: chain CW residue 102 THR Chi-restraints excluded: chain CW residue 107 ILE Chi-restraints excluded: chain CW residue 115 MET Chi-restraints excluded: chain CX residue 9 ILE Chi-restraints excluded: chain CX residue 151 VAL Chi-restraints excluded: chain CY residue 23 LEU Chi-restraints excluded: chain CZ residue 52 VAL Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain CZ residue 137 THR Chi-restraints excluded: chain DA residue 77 MET Chi-restraints excluded: chain DA residue 81 CYS Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 77 ARG Chi-restraints excluded: chain DB residue 104 LEU Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DD residue 19 GLN Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 23 LEU Chi-restraints excluded: chain DG residue 43 LEU Chi-restraints excluded: chain DG residue 71 ASN Chi-restraints excluded: chain DG residue 157 ILE Chi-restraints excluded: chain DH residue 103 ILE Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DH residue 134 LYS Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 17 TYR Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 23 LEU Chi-restraints excluded: chain DI residue 81 CYS Chi-restraints excluded: chain DJ residue 82 ILE Chi-restraints excluded: chain DJ residue 137 THR Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DN residue 49 THR Chi-restraints excluded: chain DN residue 53 GLN Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DN residue 161 SER Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 47 ASN Chi-restraints excluded: chain DO residue 52 VAL Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 123 ILE Chi-restraints excluded: chain DO residue 126 THR Chi-restraints excluded: chain DP residue 39 ILE Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 9 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DQ residue 58 LYS Chi-restraints excluded: chain DR residue 10 ASN Chi-restraints excluded: chain DR residue 81 CYS Chi-restraints excluded: chain DR residue 159 LYS Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DU residue 14 THR Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 53 VAL Chi-restraints excluded: chain DV residue 239 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 687 optimal weight: 7.9990 chunk 383 optimal weight: 8.9990 chunk 1029 optimal weight: 10.0000 chunk 842 optimal weight: 0.7980 chunk 341 optimal weight: 2.9990 chunk 1239 optimal weight: 7.9990 chunk 1338 optimal weight: 5.9990 chunk 1103 optimal weight: 0.9980 chunk 1228 optimal weight: 3.9990 chunk 422 optimal weight: 9.9990 chunk 994 optimal weight: 9.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 128 GLN AC 10 ASN AE 10 GLN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 120 ASN AE 147 ASN AF 47 ASN ** AF 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 110 ASN AL 47 ASN AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 15 GLN ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN AU 15 GLN AW 2 GLN ** AW 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 117 ASN ** AW 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 53 GLN BA 24 ASN BA 63 ASN BB 19 GLN ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 14 GLN ** BL 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 15 GLN BQ 53 GLN ** BR 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 128 GLN BZ 128 GLN ** CG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CJ 35 ASN ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 621 ASN CL 696 GLN CL 797 ASN CN 193 GLN CR 10 ASN CU 128 GLN CX 128 GLN CZ 15 GLN CZ 128 GLN ** DJ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DO 117 ASN DP 10 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8734 moved from start: 0.2764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 109592 Z= 0.237 Angle : 0.709 11.457 148508 Z= 0.349 Chirality : 0.042 0.269 16682 Planarity : 0.004 0.057 19044 Dihedral : 8.720 85.137 18631 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 17.77 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.34 % Favored : 97.64 % Rotamer: Outliers : 5.07 % Allowed : 25.06 % Favored : 69.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % 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: 1.04 (0.07), residues: 13580 helix: 1.18 (0.05), residues: 10466 sheet: -0.63 (0.54), residues: 102 loop : -0.82 (0.11), residues: 3012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRPBL 87 HIS 0.002 0.001 HISBD 596 PHE 0.021 0.001 PHEDH 31 TYR 0.034 0.001 TYRDB 88 ARG 0.009 0.001 ARGCL 143 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4246 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 559 poor density : 3687 time to evaluate : 8.563 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 12 ASP cc_start: 0.8521 (p0) cc_final: 0.8226 (p0) REVERT: AA 57 ARG cc_start: 0.8386 (mmm160) cc_final: 0.8144 (mmm160) REVERT: AA 80 THR cc_start: 0.8150 (p) cc_final: 0.7846 (t) REVERT: AA 101 VAL cc_start: 0.8807 (m) cc_final: 0.8492 (m) REVERT: AA 114 GLU cc_start: 0.9249 (mp0) cc_final: 0.8741 (mp0) REVERT: AA 132 GLU cc_start: 0.9290 (mm-30) cc_final: 0.9025 (mm-30) REVERT: AA 148 GLU cc_start: 0.9130 (tp30) cc_final: 0.8447 (pt0) REVERT: AB 3 ASP cc_start: 0.8441 (p0) cc_final: 0.7763 (p0) REVERT: AB 13 ASP cc_start: 0.9144 (t70) cc_final: 0.8786 (t70) REVERT: AB 39 ARG cc_start: 0.9357 (ttp-110) cc_final: 0.9077 (ptp-170) REVERT: AB 75 THR cc_start: 0.9099 (p) cc_final: 0.8745 (t) REVERT: AB 78 TYR cc_start: 0.9283 (t80) cc_final: 0.8788 (t80) REVERT: AB 83 ARG cc_start: 0.8566 (tmm160) cc_final: 0.8341 (tmm160) REVERT: AB 85 LEU cc_start: 0.9678 (mt) cc_final: 0.9452 (mt) REVERT: AB 96 MET cc_start: 0.9033 (tmm) cc_final: 0.8764 (tmm) REVERT: AB 100 ASP cc_start: 0.8153 (m-30) cc_final: 0.7595 (m-30) REVERT: AB 106 GLU cc_start: 0.9088 (tm-30) cc_final: 0.8709 (tm-30) REVERT: AB 117 ASN cc_start: 0.9469 (m110) cc_final: 0.9092 (m110) REVERT: AB 123 ILE cc_start: 0.8622 (mp) cc_final: 0.8236 (OUTLIER) REVERT: AB 160 LEU cc_start: 0.9105 (mm) cc_final: 0.8771 (tm) REVERT: AC 37 LEU cc_start: 0.9368 (pp) cc_final: 0.9147 (pt) REVERT: AC 53 GLN cc_start: 0.9441 (mt0) cc_final: 0.9145 (mt0) REVERT: AC 57 ARG cc_start: 0.9329 (ttm110) cc_final: 0.9123 (ttm110) REVERT: AC 85 MET cc_start: 0.9229 (mmm) cc_final: 0.8630 (mpp) REVERT: AC 94 TYR cc_start: 0.8961 (m-10) cc_final: 0.8704 (m-10) REVERT: AC 106 GLU cc_start: 0.8786 (tp30) cc_final: 0.8312 (tp30) REVERT: AC 107 ILE cc_start: 0.8710 (mp) cc_final: 0.8449 (mp) REVERT: AC 115 MET cc_start: 0.8770 (tpp) cc_final: 0.8555 (tpt) REVERT: AC 128 GLN cc_start: 0.9390 (tp-100) cc_final: 0.9174 (tp-100) REVERT: AD 10 ASN cc_start: 0.9446 (m110) cc_final: 0.9084 (m110) REVERT: AD 17 LYS cc_start: 0.9185 (ptmt) cc_final: 0.8796 (mtmm) REVERT: AD 19 LEU cc_start: 0.9011 (mm) cc_final: 0.8192 (tp) REVERT: AD 24 MET cc_start: 0.9110 (mmp) cc_final: 0.8309 (mtt) REVERT: AD 47 ASN cc_start: 0.9045 (m110) cc_final: 0.8655 (m110) REVERT: AD 96 MET cc_start: 0.9008 (tmm) cc_final: 0.8771 (tmm) REVERT: AD 117 ASN cc_start: 0.9134 (m-40) cc_final: 0.8779 (m110) REVERT: AD 128 GLN cc_start: 0.9495 (mt0) cc_final: 0.9004 (mm-40) REVERT: AD 131 GLN cc_start: 0.9268 (mm110) cc_final: 0.8961 (mm-40) REVERT: AD 154 ASP cc_start: 0.9141 (m-30) cc_final: 0.8818 (m-30) REVERT: AE 17 TYR cc_start: 0.8362 (m-80) cc_final: 0.7795 (m-80) REVERT: AE 38 ARG cc_start: 0.9129 (mtm110) cc_final: 0.8797 (ttp-110) REVERT: AE 41 GLU cc_start: 0.8848 (pt0) cc_final: 0.8337 (pp20) REVERT: AE 46 ASN cc_start: 0.8956 (t0) cc_final: 0.8444 (t0) REVERT: AE 47 GLU cc_start: 0.8962 (pp20) cc_final: 0.8735 (pp20) REVERT: AE 61 LYS cc_start: 0.9551 (tttm) cc_final: 0.9272 (tmtp) REVERT: AE 64 GLU cc_start: 0.8051 (pm20) cc_final: 0.7846 (pm20) REVERT: AE 88 TYR cc_start: 0.9045 (OUTLIER) cc_final: 0.8735 (m-10) REVERT: AE 101 LYS cc_start: 0.9079 (pttp) cc_final: 0.8765 (pttm) REVERT: AE 117 ASN cc_start: 0.8707 (m-40) cc_final: 0.8473 (m-40) REVERT: AF 1 MET cc_start: 0.8734 (pp-130) cc_final: 0.8428 (ppp) REVERT: AF 10 ASN cc_start: 0.9239 (m-40) cc_final: 0.8962 (m110) REVERT: AF 58 LYS cc_start: 0.8463 (pptt) cc_final: 0.8251 (pptt) REVERT: AF 67 ARG cc_start: 0.9103 (ptp-110) cc_final: 0.8826 (ptp-110) REVERT: AF 72 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.7626 (tmm) REVERT: AF 83 ARG cc_start: 0.8879 (ttp-170) cc_final: 0.8609 (ttp-170) REVERT: AF 100 ASP cc_start: 0.8581 (t0) cc_final: 0.8342 (t0) REVERT: AF 117 ASN cc_start: 0.9071 (m110) cc_final: 0.8526 (m-40) REVERT: AF 134 LYS cc_start: 0.8369 (ptmm) cc_final: 0.7886 (ptpp) REVERT: AH 37 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9122 (mm) REVERT: AH 73 TYR cc_start: 0.9045 (t80) cc_final: 0.8837 (t80) REVERT: AH 100 ASP cc_start: 0.8554 (t0) cc_final: 0.8190 (t0) REVERT: AH 135 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8655 (mm-30) REVERT: AH 144 ASP cc_start: 0.8700 (p0) cc_final: 0.8457 (p0) REVERT: AI 36 LEU cc_start: 0.9403 (mm) cc_final: 0.9060 (mm) REVERT: AI 47 ASN cc_start: 0.9115 (m110) cc_final: 0.8846 (m-40) REVERT: AI 82 ILE cc_start: 0.9434 (mm) cc_final: 0.8873 (mm) REVERT: AI 86 ASP cc_start: 0.8863 (m-30) cc_final: 0.8626 (m-30) REVERT: AJ 73 TYR cc_start: 0.9311 (t80) cc_final: 0.8968 (t80) REVERT: AK 1 MET cc_start: 0.8962 (tmm) cc_final: 0.8593 (ttt) REVERT: AK 101 ASP cc_start: 0.8613 (t70) cc_final: 0.8391 (t70) REVERT: AK 139 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8661 (mm-30) REVERT: AK 158 ASP cc_start: 0.8956 (m-30) cc_final: 0.8728 (m-30) REVERT: AL 24 MET cc_start: 0.9044 (mmm) cc_final: 0.8830 (mmm) REVERT: AL 26 LYS cc_start: 0.9530 (mtpp) cc_final: 0.9171 (mtpp) REVERT: AL 27 LEU cc_start: 0.9773 (mt) cc_final: 0.9440 (mp) REVERT: AL 39 ARG cc_start: 0.8997 (ptm-80) cc_final: 0.8791 (ppp80) REVERT: AL 64 ASP cc_start: 0.8339 (p0) cc_final: 0.8084 (p0) REVERT: AL 100 ASP cc_start: 0.8352 (t0) cc_final: 0.7987 (t0) REVERT: AL 135 GLU cc_start: 0.8536 (mp0) cc_final: 0.8300 (mp0) REVERT: AN 100 ASP cc_start: 0.8195 (t70) cc_final: 0.7788 (t70) REVERT: AN 141 MET cc_start: 0.8405 (tmm) cc_final: 0.8166 (tmm) REVERT: AN 144 ASP cc_start: 0.9186 (p0) cc_final: 0.8852 (p0) REVERT: AN 154 ASP cc_start: 0.9107 (m-30) cc_final: 0.8780 (m-30) REVERT: AO 154 ASP cc_start: 0.8608 (m-30) cc_final: 0.8268 (m-30) REVERT: AQ 1 MET cc_start: 0.8568 (ppp) cc_final: 0.8338 (ppp) REVERT: AR 6 LYS cc_start: 0.9203 (ttmm) cc_final: 0.8903 (ttmm) REVERT: AR 10 ASN cc_start: 0.9016 (m-40) cc_final: 0.8706 (m-40) REVERT: AR 60 GLN cc_start: 0.9131 (mm110) cc_final: 0.8783 (mm110) REVERT: AR 73 TYR cc_start: 0.9277 (t80) cc_final: 0.8999 (t80) REVERT: AR 75 GLU cc_start: 0.8605 (tt0) cc_final: 0.8399 (tt0) REVERT: AR 100 ASP cc_start: 0.8312 (t70) cc_final: 0.7904 (t70) REVERT: AS 24 MET cc_start: 0.9358 (mmm) cc_final: 0.9051 (mpp) REVERT: AS 39 ARG cc_start: 0.8821 (mtm110) cc_final: 0.8610 (ptp-110) REVERT: AS 87 TYR cc_start: 0.9126 (m-80) cc_final: 0.8902 (m-80) REVERT: AU 71 ASN cc_start: 0.8538 (t0) cc_final: 0.7880 (t0) REVERT: AU 72 MET cc_start: 0.9323 (OUTLIER) cc_final: 0.9003 (tmm) REVERT: AU 83 ARG cc_start: 0.8899 (ttp-170) cc_final: 0.8463 (ttp-170) REVERT: AU 84 ASP cc_start: 0.9185 (m-30) cc_final: 0.8887 (m-30) REVERT: AU 100 ASP cc_start: 0.7662 (t0) cc_final: 0.7366 (t0) REVERT: AU 106 GLU cc_start: 0.8825 (OUTLIER) cc_final: 0.8235 (tm-30) REVERT: AU 115 THR cc_start: 0.8708 (m) cc_final: 0.8421 (p) REVERT: AU 128 GLN cc_start: 0.9098 (mp10) cc_final: 0.8847 (mm-40) REVERT: AU 131 GLN cc_start: 0.9092 (OUTLIER) cc_final: 0.8866 (pm20) REVERT: AU 147 LYS cc_start: 0.9540 (tptp) cc_final: 0.9312 (tppt) REVERT: AV 10 ASN cc_start: 0.9016 (m110) cc_final: 0.8741 (m-40) REVERT: AV 14 GLU cc_start: 0.9045 (tm-30) cc_final: 0.8506 (tm-30) REVERT: AV 56 ASP cc_start: 0.9063 (m-30) cc_final: 0.8702 (p0) REVERT: AV 87 TYR cc_start: 0.9159 (m-10) cc_final: 0.8850 (m-80) REVERT: AV 100 ASP cc_start: 0.7079 (t0) cc_final: 0.6778 (t0) REVERT: AV 105 GLU cc_start: 0.8625 (OUTLIER) cc_final: 0.8233 (mp0) REVERT: AW 1 MET cc_start: 0.5741 (tmm) cc_final: 0.5505 (tpp) REVERT: AW 2 GLN cc_start: 0.8088 (OUTLIER) cc_final: 0.7429 (tm-30) REVERT: AW 47 ASN cc_start: 0.9103 (m110) cc_final: 0.8877 (OUTLIER) REVERT: AW 54 GLU cc_start: 0.8752 (OUTLIER) cc_final: 0.8454 (pp20) REVERT: AW 71 ASN cc_start: 0.8473 (OUTLIER) cc_final: 0.7929 (t0) REVERT: AW 76 ARG cc_start: 0.9120 (ptm-80) cc_final: 0.8247 (ptm-80) REVERT: AW 77 ARG cc_start: 0.8795 (ptp-110) cc_final: 0.7792 (mtm110) REVERT: AW 83 ARG cc_start: 0.8668 (ttp-110) cc_final: 0.8457 (ttp80) REVERT: AW 100 ASP cc_start: 0.8307 (t0) cc_final: 0.8000 (t0) REVERT: AW 130 ILE cc_start: 0.9541 (mp) cc_final: 0.9231 (tt) REVERT: AX 25 ARG cc_start: 0.8861 (mmm160) cc_final: 0.8421 (mmm-85) REVERT: AX 57 ARG cc_start: 0.9148 (OUTLIER) cc_final: 0.8868 (ptp-110) REVERT: AX 64 ASP cc_start: 0.8004 (p0) cc_final: 0.7788 (p0) REVERT: AX 102 THR cc_start: 0.8396 (p) cc_final: 0.7805 (p) REVERT: AX 105 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8170 (pp20) REVERT: AX 115 MET cc_start: 0.9024 (tpp) cc_final: 0.8708 (ttm) REVERT: AX 134 LYS cc_start: 0.8508 (OUTLIER) cc_final: 0.8254 (ttmm) REVERT: AY 2 GLN cc_start: 0.8621 (pt0) cc_final: 0.8202 (pp30) REVERT: AY 67 ARG cc_start: 0.8887 (mtm-85) cc_final: 0.8596 (mtm-85) REVERT: AY 71 ASN cc_start: 0.8353 (t0) cc_final: 0.7235 (t0) REVERT: AY 74 THR cc_start: 0.8959 (m) cc_final: 0.8571 (t) REVERT: AY 82 ILE cc_start: 0.9250 (mm) cc_final: 0.8922 (mm) REVERT: AY 86 ASP cc_start: 0.9080 (m-30) cc_final: 0.8788 (m-30) REVERT: AY 100 ASP cc_start: 0.8485 (t0) cc_final: 0.7951 (t0) REVERT: AY 117 ASN cc_start: 0.9341 (m-40) cc_final: 0.8918 (m-40) REVERT: AY 131 GLN cc_start: 0.9328 (mm-40) cc_final: 0.8802 (mm-40) REVERT: AY 137 THR cc_start: 0.9513 (m) cc_final: 0.9226 (p) REVERT: AY 147 LYS cc_start: 0.9427 (ptpp) cc_final: 0.9105 (ptpp) REVERT: AY 148 GLU cc_start: 0.9039 (mp0) cc_final: 0.8640 (mp0) REVERT: AZ 37 LEU cc_start: 0.9050 (tm) cc_final: 0.8836 (mt) REVERT: AZ 48 GLU cc_start: 0.8374 (mp0) cc_final: 0.8116 (mp0) REVERT: AZ 78 THR cc_start: 0.8716 (m) cc_final: 0.8411 (p) REVERT: AZ 102 THR cc_start: 0.9152 (m) cc_final: 0.8865 (p) REVERT: AZ 106 GLU cc_start: 0.9055 (tm-30) cc_final: 0.8633 (tm-30) REVERT: AZ 107 ILE cc_start: 0.8695 (mm) cc_final: 0.7948 (mp) REVERT: AZ 132 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8264 (mt-10) REVERT: BA 1 MET cc_start: 0.8764 (ptm) cc_final: 0.8502 (ptt) REVERT: BA 2 ARG cc_start: 0.8018 (OUTLIER) cc_final: 0.7077 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9226 (tpp80) cc_final: 0.8924 (tpp80) REVERT: BA 22 LEU cc_start: 0.8858 (mp) cc_final: 0.8539 (mp) REVERT: BA 25 THR cc_start: 0.7995 (p) cc_final: 0.7634 (p) REVERT: BA 26 TYR cc_start: 0.9158 (t80) cc_final: 0.8766 (t80) REVERT: BA 29 LYS cc_start: 0.8361 (tptt) cc_final: 0.7669 (tptt) REVERT: BA 37 PHE cc_start: 0.8791 (t80) cc_final: 0.8500 (t80) REVERT: BA 39 GLU cc_start: 0.9258 (tp30) cc_final: 0.8671 (tp30) REVERT: BA 42 ARG cc_start: 0.8612 (ttp80) cc_final: 0.8323 (ttp80) REVERT: BA 66 LEU cc_start: 0.7913 (mm) cc_final: 0.7522 (mm) REVERT: BB 1 MET cc_start: 0.8263 (ptm) cc_final: 0.7668 (ptm) REVERT: BB 4 PHE cc_start: 0.8299 (m-80) cc_final: 0.7953 (m-80) REVERT: BB 37 PHE cc_start: 0.8674 (t80) cc_final: 0.8378 (t80) REVERT: BD 58 GLU cc_start: 0.9091 (tp30) cc_final: 0.8797 (tp30) REVERT: BD 184 GLU cc_start: 0.8343 (mp0) cc_final: 0.8093 (mp0) REVERT: BD 392 GLU cc_start: 0.7853 (mm-30) cc_final: 0.7526 (mm-30) REVERT: BD 530 THR cc_start: 0.7454 (OUTLIER) cc_final: 0.7209 (p) REVERT: BD 643 LYS cc_start: 0.9271 (tppp) cc_final: 0.9018 (tppp) REVERT: BD 705 GLU cc_start: 0.7467 (OUTLIER) cc_final: 0.7145 (pp20) REVERT: BD 706 ILE cc_start: 0.8486 (mm) cc_final: 0.8212 (mm) REVERT: BD 838 MET cc_start: 0.8651 (OUTLIER) cc_final: 0.8396 (ttp) REVERT: BF 198 ASN cc_start: 0.8980 (p0) cc_final: 0.8706 (p0) REVERT: BF 202 ARG cc_start: 0.9302 (ttp-110) cc_final: 0.8903 (ttp-110) REVERT: BH 17 TYR cc_start: 0.8005 (m-80) cc_final: 0.7772 (m-80) REVERT: BH 22 GLU cc_start: 0.9119 (mt-10) cc_final: 0.8833 (mt-10) REVERT: BH 37 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8736 (tp) REVERT: BH 59 PHE cc_start: 0.9123 (m-10) cc_final: 0.8562 (m-80) REVERT: BH 77 MET cc_start: 0.8402 (mmp) cc_final: 0.8124 (tpp) REVERT: BH 83 ARG cc_start: 0.8121 (ttp-170) cc_final: 0.7912 (tmm-80) REVERT: BH 102 THR cc_start: 0.8721 (m) cc_final: 0.8436 (t) REVERT: BH 113 ARG cc_start: 0.8874 (mpt-90) cc_final: 0.8587 (mpt-90) REVERT: BH 131 ARG cc_start: 0.9220 (ptp-110) cc_final: 0.8742 (mtm110) REVERT: BH 141 MET cc_start: 0.5864 (tpp) cc_final: 0.5499 (tpp) REVERT: BI 3 ASP cc_start: 0.7715 (p0) cc_final: 0.7453 (p0) REVERT: BI 10 ASN cc_start: 0.8166 (t0) cc_final: 0.7651 (t0) REVERT: BI 13 ASP cc_start: 0.8991 (m-30) cc_final: 0.8503 (t0) REVERT: BI 27 LEU cc_start: 0.9427 (OUTLIER) cc_final: 0.9201 (tt) REVERT: BI 37 ARG cc_start: 0.8765 (OUTLIER) cc_final: 0.8066 (ttm110) REVERT: BI 71 ASN cc_start: 0.7647 (t0) cc_final: 0.7090 (t0) REVERT: BI 100 ASP cc_start: 0.7962 (t70) cc_final: 0.7407 (t70) REVERT: BI 131 GLN cc_start: 0.9126 (mm110) cc_final: 0.8852 (mm110) REVERT: BJ 85 MET cc_start: 0.9365 (mmm) cc_final: 0.9026 (mpp) REVERT: BJ 124 GLU cc_start: 0.8628 (pm20) cc_final: 0.8373 (pm20) REVERT: BJ 133 MET cc_start: 0.8317 (OUTLIER) cc_final: 0.7815 (mpt) REVERT: BJ 138 SER cc_start: 0.9110 (m) cc_final: 0.8879 (p) REVERT: BK 2 GLN cc_start: 0.8586 (mp10) cc_final: 0.7594 (mt0) REVERT: BK 24 MET cc_start: 0.8666 (mmt) cc_final: 0.8250 (tpt) REVERT: BK 25 ASP cc_start: 0.9627 (m-30) cc_final: 0.9212 (p0) REVERT: BK 26 LYS cc_start: 0.9090 (mtmm) cc_final: 0.8752 (ptmt) REVERT: BK 53 LYS cc_start: 0.9181 (ptmt) cc_final: 0.8898 (ptmt) REVERT: BK 54 GLU cc_start: 0.8743 (mm-30) cc_final: 0.8319 (mp0) REVERT: BK 71 ASN cc_start: 0.7883 (t0) cc_final: 0.7366 (t0) REVERT: BK 78 TYR cc_start: 0.8547 (t80) cc_final: 0.7517 (t80) REVERT: BK 154 ASP cc_start: 0.9475 (m-30) cc_final: 0.9247 (m-30) REVERT: BL 6 GLN cc_start: 0.8355 (pt0) cc_final: 0.7920 (pt0) REVERT: BL 38 ARG cc_start: 0.9283 (ttp-110) cc_final: 0.9066 (ttp-110) REVERT: BL 83 ARG cc_start: 0.8634 (tmm-80) cc_final: 0.8282 (tmm-80) REVERT: BL 90 ARG cc_start: 0.8290 (OUTLIER) cc_final: 0.7910 (tmt170) REVERT: BL 94 TYR cc_start: 0.8399 (m-80) cc_final: 0.7778 (m-80) REVERT: BL 109 LEU cc_start: 0.8767 (mt) cc_final: 0.8520 (mt) REVERT: BL 154 ASP cc_start: 0.9183 (t0) cc_final: 0.8949 (t0) REVERT: BM 82 ILE cc_start: 0.9033 (OUTLIER) cc_final: 0.8821 (mp) REVERT: BM 84 ASP cc_start: 0.9110 (m-30) cc_final: 0.8840 (m-30) REVERT: BM 86 ASP cc_start: 0.9291 (m-30) cc_final: 0.9086 (m-30) REVERT: BM 96 MET cc_start: 0.9398 (tmm) cc_final: 0.8915 (tmm) REVERT: BM 100 ASP cc_start: 0.8702 (t0) cc_final: 0.8222 (t0) REVERT: BM 117 ASN cc_start: 0.9269 (m-40) cc_final: 0.8922 (m-40) REVERT: BM 154 ASP cc_start: 0.9163 (m-30) cc_final: 0.8903 (m-30) REVERT: BO 61 LYS cc_start: 0.9095 (mppt) cc_final: 0.8778 (mtmm) REVERT: BO 65 ILE cc_start: 0.9019 (mm) cc_final: 0.8794 (pt) REVERT: BO 77 MET cc_start: 0.8723 (mpm) cc_final: 0.8337 (mmm) REVERT: BO 128 GLN cc_start: 0.8884 (tp-100) cc_final: 0.8219 (tp-100) REVERT: BO 148 GLU cc_start: 0.8719 (mt-10) cc_final: 0.8325 (pt0) REVERT: BP 10 ASN cc_start: 0.9310 (m110) cc_final: 0.9072 (m110) REVERT: BP 20 ASP cc_start: 0.8914 (p0) cc_final: 0.8683 (p0) REVERT: BQ 27 LYS cc_start: 0.9033 (ptpp) cc_final: 0.8688 (ptpp) REVERT: BQ 77 MET cc_start: 0.9019 (mmt) cc_final: 0.8739 (mmt) REVERT: BQ 88 TYR cc_start: 0.9147 (m-80) cc_final: 0.8840 (m-80) REVERT: BR 13 ASP cc_start: 0.9023 (t70) cc_final: 0.8588 (t0) REVERT: BR 143 GLU cc_start: 0.8765 (tp30) cc_final: 0.8510 (tm-30) REVERT: BR 158 ASP cc_start: 0.9058 (m-30) cc_final: 0.8617 (m-30) REVERT: BR 160 MET cc_start: 0.8901 (OUTLIER) cc_final: 0.8434 (mtp) REVERT: BS 1 MET cc_start: 0.8638 (ptm) cc_final: 0.8153 (ptm) REVERT: BS 5 ILE cc_start: 0.9280 (pp) cc_final: 0.9049 (pp) REVERT: BS 67 ARG cc_start: 0.8702 (ttm110) cc_final: 0.8257 (mtm-85) REVERT: BS 85 LEU cc_start: 0.9673 (OUTLIER) cc_final: 0.9414 (mm) REVERT: BS 106 GLU cc_start: 0.8647 (tm-30) cc_final: 0.8439 (tt0) REVERT: BU 100 ASP cc_start: 0.8205 (t0) cc_final: 0.7993 (t0) REVERT: BU 117 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.8387 (ptp-110) REVERT: BU 134 LYS cc_start: 0.9139 (ttpt) cc_final: 0.8909 (ttpp) REVERT: BU 154 ASP cc_start: 0.8796 (m-30) cc_final: 0.8398 (m-30) REVERT: BW 100 ASP cc_start: 0.8121 (t0) cc_final: 0.7736 (t0) REVERT: BW 135 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7578 (mp0) REVERT: BX 35 GLU cc_start: 0.8095 (tp30) cc_final: 0.7858 (mm-30) REVERT: BX 144 ASP cc_start: 0.8655 (p0) cc_final: 0.8234 (p0) REVERT: BY 14 GLU cc_start: 0.8583 (mp0) cc_final: 0.8327 (mp0) REVERT: BY 24 ASP cc_start: 0.8627 (m-30) cc_final: 0.8406 (m-30) REVERT: BY 37 LEU cc_start: 0.9664 (OUTLIER) cc_final: 0.9337 (mp) REVERT: BY 56 ASP cc_start: 0.8845 (m-30) cc_final: 0.8582 (m-30) REVERT: BY 60 GLN cc_start: 0.9084 (OUTLIER) cc_final: 0.8625 (mt0) REVERT: BY 75 GLU cc_start: 0.8464 (tt0) cc_final: 0.7978 (tt0) REVERT: BY 88 TYR cc_start: 0.9015 (m-80) cc_final: 0.8411 (m-80) REVERT: BY 141 MET cc_start: 0.7809 (mtp) cc_final: 0.7364 (ptp) REVERT: BY 145 ASP cc_start: 0.7742 (p0) cc_final: 0.7217 (p0) REVERT: BZ 10 ASN cc_start: 0.9456 (m110) cc_final: 0.9038 (m-40) REVERT: BZ 24 MET cc_start: 0.9103 (mmm) cc_final: 0.8681 (mmm) REVERT: BZ 58 LYS cc_start: 0.9209 (tppt) cc_final: 0.8857 (ttmm) REVERT: BZ 73 TYR cc_start: 0.8030 (t80) cc_final: 0.7627 (t80) REVERT: BZ 154 ASP cc_start: 0.8783 (m-30) cc_final: 0.8445 (m-30) REVERT: CB 5 THR cc_start: 0.9144 (m) cc_final: 0.8884 (m) REVERT: CB 6 LYS cc_start: 0.9353 (mmtp) cc_final: 0.9125 (mttp) REVERT: CB 27 LYS cc_start: 0.9219 (mmmm) cc_final: 0.8807 (mmmt) REVERT: CB 37 LEU cc_start: 0.8852 (tp) cc_final: 0.8273 (tp) REVERT: CB 41 GLU cc_start: 0.8543 (OUTLIER) cc_final: 0.8272 (mp0) REVERT: CB 53 GLN cc_start: 0.8559 (OUTLIER) cc_final: 0.8021 (tm-30) REVERT: CB 58 LEU cc_start: 0.9284 (tm) cc_final: 0.9006 (tm) REVERT: CB 76 GLU cc_start: 0.8630 (pm20) cc_final: 0.8350 (mp0) REVERT: CB 85 MET cc_start: 0.8826 (mmm) cc_final: 0.7931 (mmt) REVERT: CB 100 ASP cc_start: 0.8405 (t0) cc_final: 0.7624 (t0) REVERT: CB 105 GLU cc_start: 0.9089 (tt0) cc_final: 0.8865 (tt0) REVERT: CB 106 GLU cc_start: 0.8851 (tm-30) cc_final: 0.8473 (tm-30) REVERT: CB 107 ILE cc_start: 0.9403 (mm) cc_final: 0.9197 (mm) REVERT: CB 128 GLN cc_start: 0.9197 (mm-40) cc_final: 0.8719 (mm-40) REVERT: CB 132 GLU cc_start: 0.8524 (mt-10) cc_final: 0.7431 (mt-10) REVERT: CC 1 MET cc_start: 0.7838 (OUTLIER) cc_final: 0.7557 (pmm) REVERT: CC 88 TYR cc_start: 0.8879 (m-80) cc_final: 0.8487 (m-80) REVERT: CC 113 LYS cc_start: 0.9256 (OUTLIER) cc_final: 0.9029 (ttmm) REVERT: CD 24 ASP cc_start: 0.9274 (t70) cc_final: 0.9050 (t70) REVERT: CD 27 LYS cc_start: 0.9517 (tptt) cc_final: 0.9164 (mmtt) REVERT: CD 52 LYS cc_start: 0.9067 (tppp) cc_final: 0.8839 (tppp) REVERT: CD 56 ASP cc_start: 0.8945 (m-30) cc_final: 0.8543 (m-30) REVERT: CD 60 GLN cc_start: 0.9197 (pp30) cc_final: 0.8946 (pp30) REVERT: CD 73 TYR cc_start: 0.9045 (t80) cc_final: 0.8446 (t80) REVERT: CD 105 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8582 (mm-30) REVERT: CD 109 LEU cc_start: 0.9428 (mt) cc_final: 0.9078 (mm) REVERT: CD 114 GLU cc_start: 0.8940 (mp0) cc_final: 0.8550 (mp0) REVERT: CE 2 GLN cc_start: 0.7232 (tm-30) cc_final: 0.6484 (tm-30) REVERT: CE 26 LYS cc_start: 0.9419 (ptmt) cc_final: 0.9170 (ptmt) REVERT: CE 39 ARG cc_start: 0.9018 (mpp80) cc_final: 0.8667 (mtm-85) REVERT: CE 82 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.8715 (mp) REVERT: CE 86 ASP cc_start: 0.9146 (m-30) cc_final: 0.8747 (m-30) REVERT: CE 100 ASP cc_start: 0.8347 (t0) cc_final: 0.7805 (t0) REVERT: CE 105 ASP cc_start: 0.8653 (m-30) cc_final: 0.8317 (m-30) REVERT: CE 128 GLN cc_start: 0.9304 (mt0) cc_final: 0.9051 (mm-40) REVERT: CE 147 LYS cc_start: 0.9608 (pptt) cc_final: 0.9376 (pptt) REVERT: CF 53 GLN cc_start: 0.9197 (tt0) cc_final: 0.8799 (mt0) REVERT: CF 60 GLN cc_start: 0.8459 (pp30) cc_final: 0.8208 (pp30) REVERT: CF 61 LYS cc_start: 0.9615 (tppt) cc_final: 0.9367 (tppt) REVERT: CF 148 GLU cc_start: 0.8962 (tp30) cc_final: 0.8234 (tp30) REVERT: CG 15 GLN cc_start: 0.8324 (pp30) cc_final: 0.7963 (pp30) REVERT: CG 17 LYS cc_start: 0.8654 (mtmp) cc_final: 0.8436 (mtmm) REVERT: CG 54 GLU cc_start: 0.8504 (tp30) cc_final: 0.8059 (tp30) REVERT: CG 58 LYS cc_start: 0.9321 (mtpt) cc_final: 0.8745 (mtpm) REVERT: CG 86 ASP cc_start: 0.8745 (m-30) cc_final: 0.8444 (m-30) REVERT: CG 105 ASP cc_start: 0.8550 (p0) cc_final: 0.8254 (p0) REVERT: CI 3 MET cc_start: 0.8330 (ttm) cc_final: 0.8005 (ttm) REVERT: CI 4 PHE cc_start: 0.8357 (m-80) cc_final: 0.7963 (m-80) REVERT: CI 23 GLN cc_start: 0.8576 (mt0) cc_final: 0.7415 (mt0) REVERT: CI 37 PHE cc_start: 0.9032 (t80) cc_final: 0.8605 (t80) REVERT: CJ 3 MET cc_start: 0.7902 (mmm) cc_final: 0.7655 (mmm) REVERT: CJ 5 ARG cc_start: 0.8640 (ttm-80) cc_final: 0.8200 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9143 (m) cc_final: 0.8836 (p) REVERT: CJ 39 GLU cc_start: 0.8832 (mm-30) cc_final: 0.8470 (mm-30) REVERT: CJ 42 ARG cc_start: 0.8736 (ttp80) cc_final: 0.8224 (ttp80) REVERT: CJ 52 LYS cc_start: 0.8484 (tppt) cc_final: 0.7998 (tppp) REVERT: CJ 54 GLU cc_start: 0.7842 (pp20) cc_final: 0.7528 (pp20) REVERT: CL 70 ARG cc_start: 0.9101 (mtp-110) cc_final: 0.8857 (mtp-110) REVERT: CL 137 ARG cc_start: 0.8817 (mmm160) cc_final: 0.8606 (mmm160) REVERT: CL 159 PHE cc_start: 0.9289 (m-80) cc_final: 0.8892 (m-80) REVERT: CL 202 MET cc_start: 0.9170 (mmt) cc_final: 0.8953 (mtp) REVERT: CL 209 TYR cc_start: 0.7783 (t80) cc_final: 0.7550 (t80) REVERT: CL 228 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8717 (mm) REVERT: CL 293 ASP cc_start: 0.8577 (t0) cc_final: 0.8312 (t0) REVERT: CL 304 TYR cc_start: 0.8059 (t80) cc_final: 0.7739 (t80) REVERT: CL 313 ASP cc_start: 0.8484 (m-30) cc_final: 0.8064 (m-30) REVERT: CL 331 LYS cc_start: 0.9234 (tmtm) cc_final: 0.9007 (tmmm) REVERT: CL 384 GLN cc_start: 0.8889 (mm110) cc_final: 0.8578 (mm-40) REVERT: CL 643 LYS cc_start: 0.9313 (tppp) cc_final: 0.9092 (tppp) REVERT: CN 202 ARG cc_start: 0.9184 (tmm-80) cc_final: 0.8838 (tmm-80) REVERT: CN 248 ARG cc_start: 0.8512 (mmm-85) cc_final: 0.8308 (mmm-85) REVERT: CO 108 ASN cc_start: 0.9120 (m-40) cc_final: 0.8605 (m-40) REVERT: CP 22 GLU cc_start: 0.8279 (pt0) cc_final: 0.8060 (pt0) REVERT: CP 23 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9028 (mm) REVERT: CP 105 GLU cc_start: 0.8557 (pt0) cc_final: 0.8186 (pt0) REVERT: CP 141 MET cc_start: 0.7707 (ttp) cc_final: 0.6811 (ttp) REVERT: CP 145 ASP cc_start: 0.7393 (OUTLIER) cc_final: 0.6747 (p0) REVERT: CQ 13 ASP cc_start: 0.8894 (t0) cc_final: 0.8617 (t0) REVERT: CQ 100 ASP cc_start: 0.8389 (t70) cc_final: 0.8011 (t0) REVERT: CQ 113 LYS cc_start: 0.9150 (ptmm) cc_final: 0.8745 (tttm) REVERT: CQ 117 ASN cc_start: 0.9486 (m110) cc_final: 0.9080 (m110) REVERT: CR 17 TYR cc_start: 0.8796 (OUTLIER) cc_final: 0.7733 (t80) REVERT: CR 60 GLN cc_start: 0.8366 (pp30) cc_final: 0.7978 (pp30) REVERT: CR 61 LYS cc_start: 0.8684 (ptpp) cc_final: 0.8436 (ptpp) REVERT: CR 107 ILE cc_start: 0.9034 (mm) cc_final: 0.8240 (mm) REVERT: CS 2 GLN cc_start: 0.8987 (pm20) cc_final: 0.8640 (pp30) REVERT: CS 10 ASN cc_start: 0.8956 (m110) cc_final: 0.8641 (m-40) REVERT: CS 15 GLN cc_start: 0.8739 (pm20) cc_final: 0.8371 (pm20) REVERT: CS 106 GLU cc_start: 0.7791 (tm-30) cc_final: 0.7454 (tm-30) REVERT: CS 131 GLN cc_start: 0.9224 (mm-40) cc_final: 0.8964 (mm-40) REVERT: CT 86 ASP cc_start: 0.9069 (t70) cc_final: 0.8811 (t0) REVERT: CT 128 GLN cc_start: 0.9166 (tp40) cc_final: 0.8691 (tp-100) REVERT: CT 134 LYS cc_start: 0.9350 (OUTLIER) cc_final: 0.9123 (tttt) REVERT: CU 15 GLN cc_start: 0.8343 (pp30) cc_final: 0.8019 (pp30) REVERT: CU 25 ASP cc_start: 0.8839 (m-30) cc_final: 0.8501 (m-30) REVERT: CU 35 GLU cc_start: 0.8100 (tp30) cc_final: 0.7859 (tm-30) REVERT: CU 39 ARG cc_start: 0.8595 (ttp80) cc_final: 0.8125 (ttp80) REVERT: CU 100 ASP cc_start: 0.8743 (t0) cc_final: 0.8409 (t0) REVERT: CU 154 ASP cc_start: 0.8876 (m-30) cc_final: 0.8571 (m-30) REVERT: CW 22 GLU cc_start: 0.8635 (mt-10) cc_final: 0.8304 (mt-10) REVERT: CW 23 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.9007 (mm) REVERT: CW 41 GLU cc_start: 0.9256 (mm-30) cc_final: 0.8826 (pt0) REVERT: CW 85 MET cc_start: 0.8683 (mtp) cc_final: 0.8483 (mmm) REVERT: CW 105 GLU cc_start: 0.8446 (mm-30) cc_final: 0.7794 (mm-30) REVERT: CX 15 GLN cc_start: 0.8181 (pp30) cc_final: 0.7420 (pp30) REVERT: CY 22 GLU cc_start: 0.8789 (mt-10) cc_final: 0.8583 (mt-10) REVERT: CY 24 ASP cc_start: 0.8789 (p0) cc_final: 0.8491 (p0) REVERT: CZ 25 ASP cc_start: 0.9027 (m-30) cc_final: 0.8783 (m-30) REVERT: DA 10 ASN cc_start: 0.8857 (t0) cc_final: 0.8558 (t0) REVERT: DB 50 THR cc_start: 0.8741 (m) cc_final: 0.8286 (m) REVERT: DB 54 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8703 (mm-30) REVERT: DB 64 ASP cc_start: 0.9187 (p0) cc_final: 0.8976 (p0) REVERT: DB 113 LYS cc_start: 0.9242 (ttpp) cc_final: 0.8949 (tmmt) REVERT: DF 207 GLU cc_start: 0.8613 (tp30) cc_final: 0.8277 (tp30) REVERT: DF 209 LYS cc_start: 0.9291 (mppt) cc_final: 0.9070 (mppt) REVERT: DF 214 ASN cc_start: 0.8703 (t0) cc_final: 0.8322 (t0) REVERT: DF 216 MET cc_start: 0.8725 (mmp) cc_final: 0.8392 (mmm) REVERT: DF 219 LEU cc_start: 0.8966 (mt) cc_final: 0.8741 (mp) REVERT: DG 5 THR cc_start: 0.9277 (m) cc_final: 0.9052 (m) REVERT: DG 6 LYS cc_start: 0.9406 (mmmt) cc_final: 0.8953 (mmmm) REVERT: DG 14 GLU cc_start: 0.7486 (pt0) cc_final: 0.7153 (pt0) REVERT: DG 22 GLU cc_start: 0.8912 (mp0) cc_final: 0.8275 (mp0) REVERT: DG 160 MET cc_start: 0.8826 (tmm) cc_final: 0.8529 (tmm) REVERT: DH 17 LYS cc_start: 0.9061 (ptpp) cc_final: 0.8856 (ptpp) REVERT: DH 54 GLU cc_start: 0.8673 (OUTLIER) cc_final: 0.8409 (pm20) REVERT: DH 82 ILE cc_start: 0.9504 (mm) cc_final: 0.8972 (mm) REVERT: DH 86 ASP cc_start: 0.8816 (m-30) cc_final: 0.8356 (m-30) REVERT: DH 100 ASP cc_start: 0.7882 (t0) cc_final: 0.7638 (t0) REVERT: DH 113 LYS cc_start: 0.9146 (tppp) cc_final: 0.8932 (tppt) REVERT: DH 148 GLU cc_start: 0.8293 (pp20) cc_final: 0.8089 (pp20) REVERT: DI 6 LYS cc_start: 0.9482 (tppp) cc_final: 0.9145 (tppp) REVERT: DI 10 ASN cc_start: 0.9465 (m110) cc_final: 0.8981 (m110) REVERT: DI 22 GLU cc_start: 0.8390 (mp0) cc_final: 0.7991 (mp0) REVERT: DI 23 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9148 (mm) REVERT: DI 75 GLU cc_start: 0.8543 (tm-30) cc_final: 0.8163 (tm-30) REVERT: DI 105 GLU cc_start: 0.8763 (mm-30) cc_final: 0.8533 (tp30) REVERT: DI 135 GLU cc_start: 0.8778 (tm-30) cc_final: 0.8485 (tm-30) REVERT: DI 148 GLU cc_start: 0.8874 (tt0) cc_final: 0.8525 (tm-30) REVERT: DI 152 TYR cc_start: 0.9148 (m-80) cc_final: 0.8856 (m-80) REVERT: DJ 2 GLN cc_start: 0.9161 (pt0) cc_final: 0.8351 (pt0) REVERT: DJ 10 ASN cc_start: 0.9443 (m110) cc_final: 0.9133 (m110) REVERT: DJ 13 ASP cc_start: 0.9017 (t70) cc_final: 0.8743 (t0) REVERT: DJ 25 ASP cc_start: 0.9285 (m-30) cc_final: 0.8854 (m-30) REVERT: DJ 28 LYS cc_start: 0.9568 (mtmm) cc_final: 0.9298 (mtmt) REVERT: DJ 30 TYR cc_start: 0.8739 (t80) cc_final: 0.8441 (t80) REVERT: DJ 39 ARG cc_start: 0.8403 (mtm110) cc_final: 0.8130 (mtm-85) REVERT: DJ 54 GLU cc_start: 0.8408 (tm-30) cc_final: 0.8170 (tm-30) REVERT: DJ 82 ILE cc_start: 0.9336 (pp) cc_final: 0.8990 (pt) REVERT: DJ 86 ASP cc_start: 0.8946 (m-30) cc_final: 0.8620 (m-30) REVERT: DJ 100 ASP cc_start: 0.8541 (t70) cc_final: 0.8078 (t0) REVERT: DJ 161 SER cc_start: 0.9393 (m) cc_final: 0.9056 (p) REVERT: DK 22 GLU cc_start: 0.8505 (mt-10) cc_final: 0.7677 (mt-10) REVERT: DK 24 ASP cc_start: 0.8784 (p0) cc_final: 0.8489 (p0) REVERT: DK 105 GLU cc_start: 0.8516 (tp30) cc_final: 0.8263 (tp30) REVERT: DK 159 LYS cc_start: 0.9454 (tppp) cc_final: 0.9235 (tppp) REVERT: DK 160 MET cc_start: 0.8559 (tpp) cc_final: 0.7977 (mtt) REVERT: DL 1 MET cc_start: 0.8542 (OUTLIER) cc_final: 0.7829 (ttp) REVERT: DL 154 ASP cc_start: 0.9053 (m-30) cc_final: 0.8694 (m-30) REVERT: DL 155 TYR cc_start: 0.9198 (t80) cc_final: 0.8779 (t80) REVERT: DN 3 ILE cc_start: 0.8876 (tt) cc_final: 0.8600 (tp) REVERT: DN 14 GLU cc_start: 0.8475 (mt-10) cc_final: 0.8108 (tp30) REVERT: DN 53 GLN cc_start: 0.9210 (OUTLIER) cc_final: 0.8933 (mp10) REVERT: DN 56 ASP cc_start: 0.8933 (t0) cc_final: 0.8727 (t0) REVERT: DN 64 ASP cc_start: 0.8796 (p0) cc_final: 0.8488 (p0) REVERT: DN 77 MET cc_start: 0.8879 (mmt) cc_final: 0.8316 (mmp) REVERT: DN 89 LEU cc_start: 0.9551 (OUTLIER) cc_final: 0.9155 (tm) REVERT: DN 100 ASP cc_start: 0.8566 (t70) cc_final: 0.8260 (t70) REVERT: DN 123 ILE cc_start: 0.9190 (mp) cc_final: 0.8987 (tp) REVERT: DN 154 ASP cc_start: 0.8705 (m-30) cc_final: 0.8249 (m-30) REVERT: DO 1 MET cc_start: 0.9027 (ptm) cc_final: 0.8576 (ptt) REVERT: DO 2 GLN cc_start: 0.8607 (pp30) cc_final: 0.7912 (pp30) REVERT: DO 15 GLN cc_start: 0.9348 (mp10) cc_final: 0.8971 (pm20) REVERT: DO 54 GLU cc_start: 0.8873 (OUTLIER) cc_final: 0.8615 (mm-30) REVERT: DO 64 ASP cc_start: 0.8958 (p0) cc_final: 0.8447 (p0) REVERT: DO 88 TYR cc_start: 0.8734 (m-80) cc_final: 0.8259 (m-80) REVERT: DO 100 ASP cc_start: 0.8358 (t0) cc_final: 0.7491 (t0) REVERT: DO 131 GLN cc_start: 0.8716 (mm110) cc_final: 0.8314 (mm110) REVERT: DP 22 GLU cc_start: 0.8689 (mt-10) cc_final: 0.8209 (mt-10) REVERT: DP 60 GLN cc_start: 0.8815 (mp10) cc_final: 0.8393 (mp10) REVERT: DP 75 GLU cc_start: 0.8538 (pp20) cc_final: 0.7798 (mt-10) REVERT: DP 76 GLU cc_start: 0.7412 (pm20) cc_final: 0.6646 (pm20) REVERT: DP 132 GLU cc_start: 0.9061 (mm-30) cc_final: 0.8721 (mm-30) REVERT: DP 145 ASP cc_start: 0.9147 (m-30) cc_final: 0.8787 (p0) REVERT: DQ 15 GLN cc_start: 0.8394 (pp30) cc_final: 0.8003 (pp30) REVERT: DQ 17 LYS cc_start: 0.8813 (mtpt) cc_final: 0.8533 (mtmm) REVERT: DQ 25 ASP cc_start: 0.8973 (m-30) cc_final: 0.8731 (m-30) REVERT: DQ 28 LYS cc_start: 0.9337 (mtmm) cc_final: 0.9038 (mtmm) REVERT: DQ 106 GLU cc_start: 0.8836 (tm-30) cc_final: 0.8453 (tm-30) REVERT: DQ 113 LYS cc_start: 0.8625 (mtpp) cc_final: 0.8417 (mtpp) REVERT: DQ 149 MET cc_start: 0.9536 (mmm) cc_final: 0.9266 (mmm) REVERT: DQ 154 ASP cc_start: 0.8628 (m-30) cc_final: 0.8145 (m-30) REVERT: DR 41 GLU cc_start: 0.8700 (mm-30) cc_final: 0.8459 (mm-30) REVERT: DR 52 LYS cc_start: 0.9103 (mmtp) cc_final: 0.8859 (mmmm) REVERT: DR 61 LYS cc_start: 0.9431 (mtpp) cc_final: 0.8761 (mtpp) REVERT: DR 105 GLU cc_start: 0.8430 (tm-30) cc_final: 0.8001 (tm-30) REVERT: DR 134 LYS cc_start: 0.9093 (ttpp) cc_final: 0.8776 (ttpp) REVERT: DR 135 GLU cc_start: 0.8550 (tp30) cc_final: 0.8306 (tm-30) REVERT: DR 141 MET cc_start: 0.7663 (ttp) cc_final: 0.7392 (ttm) REVERT: DR 154 ASP cc_start: 0.9102 (m-30) cc_final: 0.8630 (m-30) REVERT: DS 24 MET cc_start: 0.8966 (mmm) cc_final: 0.8663 (mmm) REVERT: DS 86 ASP cc_start: 0.8726 (m-30) cc_final: 0.8479 (m-30) REVERT: DS 113 LYS cc_start: 0.9005 (tppp) cc_final: 0.8585 (mmtt) REVERT: DS 117 ASN cc_start: 0.9184 (m-40) cc_final: 0.8927 (m-40) REVERT: DS 131 GLN cc_start: 0.8667 (mm110) cc_final: 0.8417 (mm110) REVERT: DS 154 ASP cc_start: 0.8786 (m-30) cc_final: 0.8581 (m-30) REVERT: DS 160 LEU cc_start: 0.9537 (tp) cc_final: 0.9268 (tm) REVERT: DU 21 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7952 (mm-30) REVERT: DV 201 ARG cc_start: 0.6964 (pmt-80) cc_final: 0.6499 (pmt-80) REVERT: DV 238 GLN cc_start: 0.8621 (tp40) cc_final: 0.8147 (mm110) REVERT: DW 241 ASN cc_start: 0.8727 (p0) cc_final: 0.8453 (p0) outliers start: 559 outliers final: 195 residues processed: 3938 average time/residue: 1.7900 time to fit residues: 9905.0350 Evaluate side-chains 3636 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 3398 time to evaluate : 8.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 49 THR Chi-restraints excluded: chain AA residue 89 LEU Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AB residue 64 ASP Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AC residue 132 GLU Chi-restraints excluded: chain AD residue 74 THR Chi-restraints excluded: chain AD residue 105 ASP Chi-restraints excluded: chain AD residue 160 LEU Chi-restraints excluded: chain AE residue 27 GLN Chi-restraints excluded: chain AE residue 31 THR Chi-restraints excluded: chain AE residue 88 TYR Chi-restraints excluded: chain AE residue 128 ASP Chi-restraints excluded: chain AE residue 138 LEU Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 66 THR Chi-restraints excluded: chain AF residue 72 MET Chi-restraints excluded: chain AF residue 93 THR Chi-restraints excluded: chain AF residue 126 THR Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AH residue 37 LEU Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AL residue 1 MET Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 72 MET Chi-restraints excluded: chain AO residue 133 ILE Chi-restraints excluded: chain AP residue 9 VAL Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AQ residue 47 ASN Chi-restraints excluded: chain AQ residue 137 THR Chi-restraints excluded: chain AR residue 14 GLU Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 53 LYS Chi-restraints excluded: chain AU residue 72 MET Chi-restraints excluded: chain AU residue 106 GLU Chi-restraints excluded: chain AU residue 131 GLN Chi-restraints excluded: chain AV residue 8 ILE Chi-restraints excluded: chain AV residue 105 GLU Chi-restraints excluded: chain AV residue 121 THR Chi-restraints excluded: chain AV residue 153 PHE Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 43 LEU Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AX residue 57 ARG Chi-restraints excluded: chain AX residue 134 LYS Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 35 ASN Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 479 ASP Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 530 THR Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 649 PHE Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 705 GLU Chi-restraints excluded: chain BD residue 764 GLU Chi-restraints excluded: chain BD residue 831 LEU Chi-restraints excluded: chain BD residue 838 MET Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BF residue 225 ILE Chi-restraints excluded: chain BF residue 235 VAL Chi-restraints excluded: chain BH residue 5 THR Chi-restraints excluded: chain BH residue 37 LEU Chi-restraints excluded: chain BH residue 89 LEU Chi-restraints excluded: chain BH residue 140 LEU Chi-restraints excluded: chain BI residue 25 ASP Chi-restraints excluded: chain BI residue 27 LEU Chi-restraints excluded: chain BI residue 37 ARG Chi-restraints excluded: chain BJ residue 64 ASP Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BJ residue 133 MET Chi-restraints excluded: chain BK residue 3 ASP Chi-restraints excluded: chain BK residue 67 ARG Chi-restraints excluded: chain BK residue 160 LEU Chi-restraints excluded: chain BL residue 20 SER Chi-restraints excluded: chain BL residue 85 TYR Chi-restraints excluded: chain BL residue 90 ARG Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 42 SER Chi-restraints excluded: chain BM residue 82 ILE Chi-restraints excluded: chain BM residue 93 THR Chi-restraints excluded: chain BM residue 119 LEU Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 97 VAL Chi-restraints excluded: chain BO residue 132 GLU Chi-restraints excluded: chain BQ residue 9 VAL Chi-restraints excluded: chain BR residue 5 VAL Chi-restraints excluded: chain BR residue 47 ASN Chi-restraints excluded: chain BR residue 124 ILE Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BR residue 160 MET Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BU residue 61 LYS Chi-restraints excluded: chain BU residue 117 ARG Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BW residue 135 GLU Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BX residue 64 ASP Chi-restraints excluded: chain BX residue 135 GLU Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 60 GLN Chi-restraints excluded: chain BY residue 130 VAL Chi-restraints excluded: chain BY residue 140 LEU Chi-restraints excluded: chain BZ residue 64 ASP Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain CB residue 41 GLU Chi-restraints excluded: chain CB residue 43 LEU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CB residue 124 GLU Chi-restraints excluded: chain CB residue 126 VAL Chi-restraints excluded: chain CC residue 1 MET Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 113 LYS Chi-restraints excluded: chain CC residue 130 ILE Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CC residue 161 SER Chi-restraints excluded: chain CD residue 145 ASP Chi-restraints excluded: chain CE residue 82 ILE Chi-restraints excluded: chain CF residue 86 ASP Chi-restraints excluded: chain CF residue 102 THR Chi-restraints excluded: chain CF residue 141 MET Chi-restraints excluded: chain CG residue 161 SER Chi-restraints excluded: chain CI residue 40 GLN Chi-restraints excluded: chain CI residue 49 LYS Chi-restraints excluded: chain CI residue 57 THR Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 185 VAL Chi-restraints excluded: chain CL residue 228 LEU Chi-restraints excluded: chain CL residue 247 ASP Chi-restraints excluded: chain CL residue 252 GLU Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 688 THR Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 726 LEU Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 224 SER Chi-restraints excluded: chain CN residue 245 SER Chi-restraints excluded: chain CP residue 9 VAL Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 49 THR Chi-restraints excluded: chain CP residue 145 ASP Chi-restraints excluded: chain CQ residue 154 ASP Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 17 TYR Chi-restraints excluded: chain CR residue 23 LEU Chi-restraints excluded: chain CR residue 25 ARG Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 78 THR Chi-restraints excluded: chain CS residue 1 MET Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 58 LEU Chi-restraints excluded: chain CT residue 134 LYS Chi-restraints excluded: chain CT residue 135 GLU Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CU residue 106 GLU Chi-restraints excluded: chain CW residue 23 LEU Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 76 GLU Chi-restraints excluded: chain CW residue 86 ASP Chi-restraints excluded: chain CW residue 107 ILE Chi-restraints excluded: chain CW residue 115 MET Chi-restraints excluded: chain CX residue 5 ILE Chi-restraints excluded: chain CX residue 9 ILE Chi-restraints excluded: chain CX residue 54 GLU Chi-restraints excluded: chain CX residue 144 ASP Chi-restraints excluded: chain CX residue 151 VAL Chi-restraints excluded: chain CY residue 23 LEU Chi-restraints excluded: chain CY residue 129 SER Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain CZ residue 137 THR Chi-restraints excluded: chain DA residue 52 LYS Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 196 TRP Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DH residue 54 GLU Chi-restraints excluded: chain DH residue 103 ILE Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 17 TYR Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 23 LEU Chi-restraints excluded: chain DI residue 58 LEU Chi-restraints excluded: chain DK residue 97 VAL Chi-restraints excluded: chain DK residue 134 LYS Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 1 MET Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DN residue 53 GLN Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DN residue 89 LEU Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 47 ASN Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 126 THR Chi-restraints excluded: chain DP residue 43 LEU Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 85 MET Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 102 THR Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DR residue 81 CYS Chi-restraints excluded: chain DR residue 159 LYS Chi-restraints excluded: chain DS residue 144 ASP Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 53 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 1224 optimal weight: 0.2980 chunk 931 optimal weight: 0.8980 chunk 643 optimal weight: 5.9990 chunk 137 optimal weight: 0.7980 chunk 591 optimal weight: 5.9990 chunk 832 optimal weight: 10.0000 chunk 1243 optimal weight: 0.7980 chunk 1316 optimal weight: 6.9990 chunk 649 optimal weight: 10.0000 chunk 1178 optimal weight: 8.9990 chunk 354 optimal weight: 20.0000 overall best weight: 1.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 128 GLN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 71 ASN AE 120 ASN AE 147 ASN AF 71 ASN AH 53 GLN ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 47 ASN ** AL 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN AU 15 GLN AW 2 GLN ** AW 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AX 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 53 GLN BA 13 GLN BA 40 GLN BA 63 ASN BB 35 ASN ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 128 GLN ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 10 GLN BL 14 GLN ** BL 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 53 GLN BR 22 ASN BS 47 ASN BZ 128 GLN CC 2 GLN CC 10 ASN CE 71 ASN ** CG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 696 GLN CN 193 GLN ** CN 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CU 128 GLN CW 10 ASN CX 128 GLN CZ 15 GLN CZ 128 GLN DJ 10 ASN DL 47 ASN DN 53 GLN DO 117 ASN DP 10 ASN DQ 10 ASN ** DS 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8716 moved from start: 0.3000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 109592 Z= 0.206 Angle : 0.704 14.660 148508 Z= 0.346 Chirality : 0.041 0.271 16682 Planarity : 0.004 0.051 19044 Dihedral : 8.520 86.350 18616 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 17.28 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.27 % Favored : 97.72 % Rotamer: Outliers : 5.03 % Allowed : 26.67 % Favored : 68.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.07), residues: 13580 helix: 1.33 (0.05), residues: 10300 sheet: -0.64 (0.53), residues: 102 loop : -0.68 (0.11), residues: 3178 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRPBL 87 HIS 0.003 0.000 HISBR 159 PHE 0.034 0.001 PHEAV 153 TYR 0.035 0.001 TYRDB 88 ARG 0.010 0.001 ARGAH 117 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4292 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 554 poor density : 3738 time to evaluate : 8.776 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 22 GLU cc_start: 0.8931 (pm20) cc_final: 0.8532 (pm20) REVERT: AA 23 LEU cc_start: 0.8495 (mt) cc_final: 0.8241 (mm) REVERT: AA 27 LYS cc_start: 0.9349 (mtpp) cc_final: 0.8868 (mttp) REVERT: AA 57 ARG cc_start: 0.8384 (mmm160) cc_final: 0.8102 (mmm160) REVERT: AA 73 TYR cc_start: 0.7736 (t80) cc_final: 0.7526 (t80) REVERT: AA 80 THR cc_start: 0.8197 (p) cc_final: 0.7890 (t) REVERT: AA 114 GLU cc_start: 0.9266 (mp0) cc_final: 0.8764 (mp0) REVERT: AA 132 GLU cc_start: 0.9266 (mm-30) cc_final: 0.8992 (mm-30) REVERT: AA 160 MET cc_start: 0.7988 (OUTLIER) cc_final: 0.7370 (tmm) REVERT: AB 3 ASP cc_start: 0.8276 (p0) cc_final: 0.7469 (p0) REVERT: AB 13 ASP cc_start: 0.9101 (t70) cc_final: 0.8747 (t70) REVERT: AB 75 THR cc_start: 0.9108 (p) cc_final: 0.8794 (t) REVERT: AB 78 TYR cc_start: 0.9313 (t80) cc_final: 0.8869 (t80) REVERT: AB 83 ARG cc_start: 0.8651 (tmm160) cc_final: 0.8376 (tmm160) REVERT: AB 85 LEU cc_start: 0.9683 (mt) cc_final: 0.9459 (mt) REVERT: AB 100 ASP cc_start: 0.8247 (m-30) cc_final: 0.7657 (m-30) REVERT: AB 105 ASP cc_start: 0.7486 (p0) cc_final: 0.6976 (p0) REVERT: AB 106 GLU cc_start: 0.9142 (tm-30) cc_final: 0.8838 (tm-30) REVERT: AB 117 ASN cc_start: 0.9491 (m110) cc_final: 0.9125 (m110) REVERT: AB 123 ILE cc_start: 0.8635 (mp) cc_final: 0.8311 (OUTLIER) REVERT: AB 131 GLN cc_start: 0.9144 (mm-40) cc_final: 0.8747 (mm-40) REVERT: AB 160 LEU cc_start: 0.9124 (mm) cc_final: 0.8768 (tm) REVERT: AC 38 ARG cc_start: 0.9107 (ttp80) cc_final: 0.8788 (tmt-80) REVERT: AC 57 ARG cc_start: 0.9339 (ttm110) cc_final: 0.9080 (ttm110) REVERT: AC 85 MET cc_start: 0.9238 (mmm) cc_final: 0.8827 (mmm) REVERT: AC 94 TYR cc_start: 0.8942 (m-10) cc_final: 0.8726 (m-10) REVERT: AC 106 GLU cc_start: 0.8788 (tp30) cc_final: 0.8266 (tp30) REVERT: AC 107 ILE cc_start: 0.8529 (mp) cc_final: 0.8247 (mp) REVERT: AC 128 GLN cc_start: 0.9351 (tp40) cc_final: 0.9147 (tp-100) REVERT: AC 141 MET cc_start: 0.6928 (tmm) cc_final: 0.6531 (tmm) REVERT: AD 10 ASN cc_start: 0.9456 (m110) cc_final: 0.9086 (m110) REVERT: AD 17 LYS cc_start: 0.9186 (ptmt) cc_final: 0.8791 (mtmm) REVERT: AD 20 ASP cc_start: 0.8745 (p0) cc_final: 0.8541 (p0) REVERT: AD 47 ASN cc_start: 0.9071 (m110) cc_final: 0.8692 (m110) REVERT: AD 117 ASN cc_start: 0.9148 (m-40) cc_final: 0.8829 (m-40) REVERT: AD 128 GLN cc_start: 0.9502 (mt0) cc_final: 0.9037 (mm-40) REVERT: AD 134 LYS cc_start: 0.8790 (tttt) cc_final: 0.8553 (tttt) REVERT: AD 154 ASP cc_start: 0.9072 (m-30) cc_final: 0.8735 (m-30) REVERT: AD 157 CYS cc_start: 0.8472 (m) cc_final: 0.7921 (p) REVERT: AE 17 TYR cc_start: 0.8382 (m-80) cc_final: 0.8001 (m-80) REVERT: AE 38 ARG cc_start: 0.9182 (mtm110) cc_final: 0.8802 (ttp-110) REVERT: AE 41 GLU cc_start: 0.8753 (pt0) cc_final: 0.8258 (pp20) REVERT: AE 46 ASN cc_start: 0.8946 (t0) cc_final: 0.8512 (t0) REVERT: AE 49 LYS cc_start: 0.8747 (pttm) cc_final: 0.8547 (pttm) REVERT: AE 53 GLN cc_start: 0.8959 (OUTLIER) cc_final: 0.8734 (pm20) REVERT: AE 60 LYS cc_start: 0.9371 (ttmm) cc_final: 0.8808 (tptp) REVERT: AE 83 ARG cc_start: 0.9162 (tmm-80) cc_final: 0.8567 (tmm-80) REVERT: AE 88 TYR cc_start: 0.9037 (OUTLIER) cc_final: 0.8596 (m-10) REVERT: AE 101 LYS cc_start: 0.9000 (OUTLIER) cc_final: 0.8684 (pttm) REVERT: AE 115 MET cc_start: 0.8699 (OUTLIER) cc_final: 0.8140 (tmm) REVERT: AE 117 ASN cc_start: 0.8686 (m-40) cc_final: 0.8478 (m-40) REVERT: AF 1 MET cc_start: 0.8683 (pp-130) cc_final: 0.8371 (ppp) REVERT: AF 10 ASN cc_start: 0.9257 (m-40) cc_final: 0.8975 (m110) REVERT: AF 39 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.7614 (tmm160) REVERT: AF 67 ARG cc_start: 0.9070 (ptp-110) cc_final: 0.8754 (ptp-110) REVERT: AF 72 MET cc_start: 0.8826 (OUTLIER) cc_final: 0.7598 (tmm) REVERT: AF 83 ARG cc_start: 0.8892 (ttp-170) cc_final: 0.8349 (ttp-170) REVERT: AF 86 ASP cc_start: 0.9190 (m-30) cc_final: 0.8984 (m-30) REVERT: AF 100 ASP cc_start: 0.8635 (t0) cc_final: 0.8261 (t0) REVERT: AF 117 ASN cc_start: 0.9098 (m110) cc_final: 0.8661 (m-40) REVERT: AF 131 GLN cc_start: 0.8817 (mm110) cc_final: 0.8547 (mm-40) REVERT: AH 73 TYR cc_start: 0.9074 (t80) cc_final: 0.8841 (t80) REVERT: AH 100 ASP cc_start: 0.8434 (t0) cc_final: 0.8061 (t0) REVERT: AH 128 GLN cc_start: 0.9071 (tp40) cc_final: 0.8781 (tm-30) REVERT: AH 134 LYS cc_start: 0.9063 (ptmt) cc_final: 0.8802 (ptmm) REVERT: AH 135 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8823 (mm-30) REVERT: AI 10 ASN cc_start: 0.9411 (m-40) cc_final: 0.9149 (m-40) REVERT: AI 28 LYS cc_start: 0.9547 (mtmm) cc_final: 0.9160 (mtmm) REVERT: AI 47 ASN cc_start: 0.9085 (m110) cc_final: 0.8837 (m-40) REVERT: AI 82 ILE cc_start: 0.9389 (mm) cc_final: 0.8756 (mm) REVERT: AI 86 ASP cc_start: 0.8852 (m-30) cc_final: 0.8613 (m-30) REVERT: AJ 61 LYS cc_start: 0.9017 (ttmm) cc_final: 0.8749 (mtmt) REVERT: AJ 73 TYR cc_start: 0.9263 (t80) cc_final: 0.8918 (t80) REVERT: AK 1 MET cc_start: 0.8924 (tmm) cc_final: 0.8479 (ttp) REVERT: AK 101 ASP cc_start: 0.8593 (t70) cc_final: 0.8371 (t70) REVERT: AK 139 GLU cc_start: 0.8880 (mm-30) cc_final: 0.8659 (mm-30) REVERT: AK 158 ASP cc_start: 0.8945 (m-30) cc_final: 0.8716 (m-30) REVERT: AL 26 LYS cc_start: 0.9504 (mtpp) cc_final: 0.9187 (mtpm) REVERT: AL 27 LEU cc_start: 0.9778 (mt) cc_final: 0.9519 (mt) REVERT: AL 39 ARG cc_start: 0.9003 (ptm-80) cc_final: 0.8791 (ppp80) REVERT: AL 64 ASP cc_start: 0.8417 (p0) cc_final: 0.8153 (p0) REVERT: AL 100 ASP cc_start: 0.8274 (t0) cc_final: 0.7966 (t0) REVERT: AL 135 GLU cc_start: 0.8666 (OUTLIER) cc_final: 0.8309 (mp0) REVERT: AN 76 GLU cc_start: 0.8465 (OUTLIER) cc_final: 0.8089 (mt-10) REVERT: AN 100 ASP cc_start: 0.8170 (t70) cc_final: 0.7755 (t70) REVERT: AN 141 MET cc_start: 0.8297 (OUTLIER) cc_final: 0.8097 (tmm) REVERT: AN 144 ASP cc_start: 0.9123 (p0) cc_final: 0.8752 (p0) REVERT: AO 154 ASP cc_start: 0.8630 (m-30) cc_final: 0.8280 (m-30) REVERT: AP 22 GLU cc_start: 0.9138 (mt-10) cc_final: 0.8807 (mt-10) REVERT: AQ 1 MET cc_start: 0.8559 (ppp) cc_final: 0.8324 (ppp) REVERT: AQ 15 GLN cc_start: 0.8947 (OUTLIER) cc_final: 0.8714 (tp-100) REVERT: AR 6 LYS cc_start: 0.9199 (ttmm) cc_final: 0.8923 (ttmm) REVERT: AR 10 ASN cc_start: 0.9001 (m-40) cc_final: 0.8794 (m-40) REVERT: AR 60 GLN cc_start: 0.9105 (mm110) cc_final: 0.8754 (mm110) REVERT: AR 73 TYR cc_start: 0.9270 (t80) cc_final: 0.8992 (t80) REVERT: AR 75 GLU cc_start: 0.8594 (OUTLIER) cc_final: 0.8243 (tt0) REVERT: AR 100 ASP cc_start: 0.8347 (t70) cc_final: 0.7821 (t70) REVERT: AR 135 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8515 (mm-30) REVERT: AS 24 MET cc_start: 0.9359 (mmm) cc_final: 0.9072 (mpp) REVERT: AS 39 ARG cc_start: 0.8814 (mtm110) cc_final: 0.8583 (ptp-110) REVERT: AU 10 ASN cc_start: 0.9708 (m110) cc_final: 0.9485 (m-40) REVERT: AU 39 ARG cc_start: 0.8669 (ttp-110) cc_final: 0.8365 (mtp-110) REVERT: AU 71 ASN cc_start: 0.8516 (t0) cc_final: 0.7860 (t0) REVERT: AU 72 MET cc_start: 0.9326 (OUTLIER) cc_final: 0.9042 (tpp) REVERT: AU 83 ARG cc_start: 0.8862 (ttp-170) cc_final: 0.8635 (ttp-170) REVERT: AU 100 ASP cc_start: 0.7866 (t0) cc_final: 0.7585 (t0) REVERT: AU 106 GLU cc_start: 0.8778 (OUTLIER) cc_final: 0.8258 (tm-30) REVERT: AU 115 THR cc_start: 0.8769 (m) cc_final: 0.8495 (p) REVERT: AU 128 GLN cc_start: 0.9109 (mp10) cc_final: 0.8792 (mm-40) REVERT: AU 131 GLN cc_start: 0.9017 (OUTLIER) cc_final: 0.8804 (pm20) REVERT: AU 147 LYS cc_start: 0.9514 (tptp) cc_final: 0.9290 (tppt) REVERT: AU 148 GLU cc_start: 0.8520 (pp20) cc_final: 0.8267 (pp20) REVERT: AU 149 MET cc_start: 0.9281 (OUTLIER) cc_final: 0.8797 (mtp) REVERT: AV 10 ASN cc_start: 0.9034 (m110) cc_final: 0.8676 (m-40) REVERT: AV 56 ASP cc_start: 0.9019 (m-30) cc_final: 0.8724 (p0) REVERT: AV 57 ARG cc_start: 0.9050 (ttm-80) cc_final: 0.8805 (ttm110) REVERT: AV 100 ASP cc_start: 0.6954 (t0) cc_final: 0.6739 (t0) REVERT: AV 105 GLU cc_start: 0.8669 (OUTLIER) cc_final: 0.8344 (mp0) REVERT: AV 135 GLU cc_start: 0.8870 (pp20) cc_final: 0.8436 (pp20) REVERT: AW 2 GLN cc_start: 0.8344 (OUTLIER) cc_final: 0.7904 (tm-30) REVERT: AW 47 ASN cc_start: 0.9168 (m110) cc_final: 0.8943 (p0) REVERT: AW 54 GLU cc_start: 0.8762 (OUTLIER) cc_final: 0.8400 (pp20) REVERT: AW 71 ASN cc_start: 0.8417 (OUTLIER) cc_final: 0.7884 (t0) REVERT: AW 77 ARG cc_start: 0.8641 (ptp-110) cc_final: 0.7799 (mtm110) REVERT: AW 83 ARG cc_start: 0.8651 (ttp-110) cc_final: 0.8416 (ttp-110) REVERT: AX 48 GLU cc_start: 0.8876 (tp30) cc_final: 0.8450 (tp30) REVERT: AX 61 LYS cc_start: 0.9299 (tppp) cc_final: 0.9098 (ttmm) REVERT: AX 64 ASP cc_start: 0.7996 (p0) cc_final: 0.7785 (p0) REVERT: AX 94 TYR cc_start: 0.8069 (m-10) cc_final: 0.7840 (m-10) REVERT: AX 102 THR cc_start: 0.8446 (p) cc_final: 0.7876 (p) REVERT: AX 105 GLU cc_start: 0.9046 (tm-30) cc_final: 0.8241 (pp20) REVERT: AX 106 GLU cc_start: 0.8807 (tm-30) cc_final: 0.8015 (pp20) REVERT: AX 128 GLN cc_start: 0.8781 (mm-40) cc_final: 0.8297 (tp-100) REVERT: AX 132 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8736 (mm-30) REVERT: AX 134 LYS cc_start: 0.8406 (OUTLIER) cc_final: 0.8190 (ttmm) REVERT: AX 135 GLU cc_start: 0.8801 (pp20) cc_final: 0.8520 (pp20) REVERT: AX 145 ASP cc_start: 0.8464 (m-30) cc_final: 0.8051 (m-30) REVERT: AY 2 GLN cc_start: 0.8621 (pt0) cc_final: 0.8110 (pp30) REVERT: AY 28 LYS cc_start: 0.9073 (mppt) cc_final: 0.8843 (mtmt) REVERT: AY 67 ARG cc_start: 0.8862 (mtm-85) cc_final: 0.8505 (mtm-85) REVERT: AY 71 ASN cc_start: 0.8301 (t0) cc_final: 0.6766 (t0) REVERT: AY 74 THR cc_start: 0.8959 (m) cc_final: 0.8385 (p) REVERT: AY 82 ILE cc_start: 0.9247 (mm) cc_final: 0.8926 (mm) REVERT: AY 86 ASP cc_start: 0.9065 (m-30) cc_final: 0.8775 (m-30) REVERT: AY 100 ASP cc_start: 0.8416 (t0) cc_final: 0.7933 (t0) REVERT: AY 117 ASN cc_start: 0.9256 (m-40) cc_final: 0.8870 (m-40) REVERT: AY 131 GLN cc_start: 0.9267 (mm-40) cc_final: 0.9061 (mm-40) REVERT: AY 137 THR cc_start: 0.9502 (m) cc_final: 0.9233 (p) REVERT: AY 144 ASP cc_start: 0.9361 (t0) cc_final: 0.9126 (p0) REVERT: AY 148 GLU cc_start: 0.9042 (mp0) cc_final: 0.8650 (pm20) REVERT: AZ 22 GLU cc_start: 0.8648 (mp0) cc_final: 0.8356 (mp0) REVERT: AZ 78 THR cc_start: 0.8698 (OUTLIER) cc_final: 0.8380 (p) REVERT: AZ 102 THR cc_start: 0.9193 (m) cc_final: 0.8950 (p) REVERT: AZ 106 GLU cc_start: 0.9071 (tm-30) cc_final: 0.8687 (tm-30) REVERT: AZ 107 ILE cc_start: 0.8669 (mm) cc_final: 0.7974 (mp) REVERT: BA 1 MET cc_start: 0.8766 (ptm) cc_final: 0.8536 (ptt) REVERT: BA 2 ARG cc_start: 0.8017 (OUTLIER) cc_final: 0.7023 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9171 (tpp80) cc_final: 0.8813 (tpp80) REVERT: BA 25 THR cc_start: 0.7902 (p) cc_final: 0.7533 (p) REVERT: BA 26 TYR cc_start: 0.9074 (t80) cc_final: 0.8753 (t80) REVERT: BA 29 LYS cc_start: 0.8324 (tptt) cc_final: 0.7705 (tptt) REVERT: BA 37 PHE cc_start: 0.8862 (t80) cc_final: 0.7985 (t80) REVERT: BA 39 GLU cc_start: 0.9298 (tp30) cc_final: 0.8662 (tp30) REVERT: BA 42 ARG cc_start: 0.8687 (ttp80) cc_final: 0.8298 (ttp80) REVERT: BA 46 MET cc_start: 0.8800 (mmt) cc_final: 0.8446 (mmm) REVERT: BA 54 GLU cc_start: 0.9110 (pt0) cc_final: 0.8767 (pm20) REVERT: BA 66 LEU cc_start: 0.8046 (OUTLIER) cc_final: 0.7620 (mm) REVERT: BB 1 MET cc_start: 0.8230 (ptm) cc_final: 0.7631 (ptm) REVERT: BB 4 PHE cc_start: 0.8270 (m-80) cc_final: 0.8035 (m-80) REVERT: BB 37 PHE cc_start: 0.8661 (t80) cc_final: 0.8355 (t80) REVERT: BB 52 LYS cc_start: 0.7644 (tptp) cc_final: 0.7371 (tptp) REVERT: BD 58 GLU cc_start: 0.9089 (tp30) cc_final: 0.8806 (tp30) REVERT: BD 184 GLU cc_start: 0.8349 (mp0) cc_final: 0.8087 (mp0) REVERT: BD 392 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7476 (mm-30) REVERT: BD 643 LYS cc_start: 0.9251 (tppp) cc_final: 0.8974 (tppp) REVERT: BD 705 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.7096 (pp20) REVERT: BD 706 ILE cc_start: 0.8503 (mm) cc_final: 0.8240 (mm) REVERT: BD 789 LYS cc_start: 0.9356 (OUTLIER) cc_final: 0.8989 (mttm) REVERT: BD 817 LYS cc_start: 0.9178 (tmtt) cc_final: 0.8974 (tptt) REVERT: BF 198 ASN cc_start: 0.8943 (p0) cc_final: 0.8664 (p0) REVERT: BF 202 ARG cc_start: 0.9313 (ttp-110) cc_final: 0.8959 (ttp-110) REVERT: BF 223 ARG cc_start: 0.8516 (mtt-85) cc_final: 0.8225 (mtt-85) REVERT: BG 116 GLN cc_start: 0.8389 (mm-40) cc_final: 0.8092 (mm-40) REVERT: BH 17 TYR cc_start: 0.8118 (m-80) cc_final: 0.7894 (m-80) REVERT: BH 37 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8544 (tp) REVERT: BH 38 ARG cc_start: 0.9176 (ppp-140) cc_final: 0.8866 (ppt170) REVERT: BH 41 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8633 (mm-30) REVERT: BH 59 PHE cc_start: 0.9176 (m-10) cc_final: 0.8588 (m-80) REVERT: BH 77 MET cc_start: 0.8388 (mmp) cc_final: 0.8114 (tpp) REVERT: BH 113 ARG cc_start: 0.8896 (mpt-90) cc_final: 0.8595 (mpt-90) REVERT: BH 131 ARG cc_start: 0.9182 (ptp-110) cc_final: 0.8694 (mtm110) REVERT: BH 135 GLU cc_start: 0.9119 (tm-30) cc_final: 0.8785 (tm-30) REVERT: BI 3 ASP cc_start: 0.7794 (p0) cc_final: 0.7515 (p0) REVERT: BI 10 ASN cc_start: 0.8236 (t0) cc_final: 0.7778 (t0) REVERT: BI 13 ASP cc_start: 0.8969 (m-30) cc_final: 0.8430 (t0) REVERT: BI 37 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.8441 (ttm110) REVERT: BI 71 ASN cc_start: 0.7672 (t0) cc_final: 0.6943 (t0) REVERT: BI 77 ARG cc_start: 0.9029 (OUTLIER) cc_final: 0.8799 (tpp80) REVERT: BI 100 ASP cc_start: 0.7885 (t70) cc_final: 0.7293 (t70) REVERT: BI 131 GLN cc_start: 0.9149 (mm110) cc_final: 0.8866 (mm110) REVERT: BJ 124 GLU cc_start: 0.8620 (OUTLIER) cc_final: 0.8043 (pm20) REVERT: BJ 138 SER cc_start: 0.9178 (m) cc_final: 0.8914 (p) REVERT: BJ 148 GLU cc_start: 0.9000 (mp0) cc_final: 0.8728 (pm20) REVERT: BK 2 GLN cc_start: 0.8608 (mp10) cc_final: 0.7711 (mt0) REVERT: BK 24 MET cc_start: 0.8626 (mmt) cc_final: 0.8181 (tpt) REVERT: BK 53 LYS cc_start: 0.9198 (ptmt) cc_final: 0.8915 (ptmt) REVERT: BK 54 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8357 (mp0) REVERT: BK 71 ASN cc_start: 0.7663 (t0) cc_final: 0.7209 (t0) REVERT: BK 73 TYR cc_start: 0.8053 (t80) cc_final: 0.7652 (t80) REVERT: BK 78 TYR cc_start: 0.8568 (t80) cc_final: 0.7785 (t80) REVERT: BK 154 ASP cc_start: 0.9473 (m-30) cc_final: 0.9221 (m-30) REVERT: BL 6 GLN cc_start: 0.8301 (pt0) cc_final: 0.7895 (pt0) REVERT: BL 38 ARG cc_start: 0.9276 (ttp-110) cc_final: 0.9045 (ttp-110) REVERT: BL 62 HIS cc_start: 0.8995 (m170) cc_final: 0.8597 (m170) REVERT: BL 80 GLN cc_start: 0.7957 (mm-40) cc_final: 0.7664 (tp40) REVERT: BL 83 ARG cc_start: 0.8682 (tmm-80) cc_final: 0.8217 (tmm-80) REVERT: BL 90 ARG cc_start: 0.8254 (ttt180) cc_final: 0.7881 (tmt170) REVERT: BL 94 TYR cc_start: 0.8477 (m-80) cc_final: 0.7928 (m-80) REVERT: BL 115 MET cc_start: 0.8143 (OUTLIER) cc_final: 0.7724 (ttp) REVERT: BL 154 ASP cc_start: 0.9220 (OUTLIER) cc_final: 0.8954 (t0) REVERT: BM 9 ILE cc_start: 0.9249 (OUTLIER) cc_final: 0.8927 (tp) REVERT: BM 72 MET cc_start: 0.8394 (tpp) cc_final: 0.8151 (tpp) REVERT: BM 78 TYR cc_start: 0.9199 (t80) cc_final: 0.8802 (t80) REVERT: BM 82 ILE cc_start: 0.9037 (OUTLIER) cc_final: 0.8830 (mm) REVERT: BM 84 ASP cc_start: 0.9141 (m-30) cc_final: 0.8823 (m-30) REVERT: BM 100 ASP cc_start: 0.8800 (t0) cc_final: 0.8406 (t0) REVERT: BM 117 ASN cc_start: 0.9244 (m-40) cc_final: 0.8903 (m-40) REVERT: BM 153 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.8042 (mm) REVERT: BO 22 GLU cc_start: 0.8776 (mt-10) cc_final: 0.8415 (mp0) REVERT: BO 61 LYS cc_start: 0.9101 (mppt) cc_final: 0.8797 (mtmm) REVERT: BO 65 ILE cc_start: 0.8995 (mm) cc_final: 0.8754 (pt) REVERT: BO 77 MET cc_start: 0.8722 (mpm) cc_final: 0.8362 (mmm) REVERT: BO 105 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8361 (tp30) REVERT: BO 128 GLN cc_start: 0.8949 (tp-100) cc_final: 0.8338 (tp-100) REVERT: BO 134 LYS cc_start: 0.9307 (ptmm) cc_final: 0.8843 (ptmm) REVERT: BO 135 GLU cc_start: 0.8858 (mp0) cc_final: 0.8499 (mm-30) REVERT: BP 10 ASN cc_start: 0.9293 (m110) cc_final: 0.9070 (m110) REVERT: BP 17 LYS cc_start: 0.9219 (ptpp) cc_final: 0.8992 (ptpp) REVERT: BP 20 ASP cc_start: 0.8958 (p0) cc_final: 0.8643 (p0) REVERT: BP 36 LEU cc_start: 0.9482 (OUTLIER) cc_final: 0.8968 (mm) REVERT: BQ 27 LYS cc_start: 0.9047 (ptpp) cc_final: 0.8689 (ptpp) REVERT: BQ 76 GLU cc_start: 0.7950 (pm20) cc_final: 0.7697 (pm20) REVERT: BQ 77 MET cc_start: 0.8992 (mmt) cc_final: 0.8693 (mmt) REVERT: BR 13 ASP cc_start: 0.8978 (t70) cc_final: 0.8646 (t0) REVERT: BR 143 GLU cc_start: 0.8728 (tp30) cc_final: 0.8455 (tm-30) REVERT: BR 158 ASP cc_start: 0.9044 (m-30) cc_final: 0.8597 (m-30) REVERT: BS 1 MET cc_start: 0.8614 (ptm) cc_final: 0.8140 (ptm) REVERT: BS 5 ILE cc_start: 0.9286 (pp) cc_final: 0.9040 (pp) REVERT: BS 67 ARG cc_start: 0.8664 (ttm110) cc_final: 0.8221 (mtm-85) REVERT: BS 85 LEU cc_start: 0.9670 (OUTLIER) cc_final: 0.9384 (mm) REVERT: BS 106 GLU cc_start: 0.8643 (tm-30) cc_final: 0.8401 (tt0) REVERT: BU 6 LYS cc_start: 0.8865 (tppp) cc_final: 0.8642 (tppp) REVERT: BU 64 ASP cc_start: 0.8997 (p0) cc_final: 0.8777 (p0) REVERT: BU 100 ASP cc_start: 0.8179 (t0) cc_final: 0.7700 (t0) REVERT: BU 129 SER cc_start: 0.9518 (OUTLIER) cc_final: 0.9316 (t) REVERT: BU 134 LYS cc_start: 0.9136 (ttpt) cc_final: 0.8892 (ttpp) REVERT: BU 154 ASP cc_start: 0.8753 (m-30) cc_final: 0.8317 (m-30) REVERT: BW 100 ASP cc_start: 0.8115 (t0) cc_final: 0.7842 (t0) REVERT: BW 135 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7571 (mp0) REVERT: BX 144 ASP cc_start: 0.8611 (p0) cc_final: 0.8193 (p0) REVERT: BY 14 GLU cc_start: 0.8613 (mp0) cc_final: 0.7861 (mp0) REVERT: BY 37 LEU cc_start: 0.9666 (OUTLIER) cc_final: 0.9324 (mp) REVERT: BY 88 TYR cc_start: 0.8883 (m-80) cc_final: 0.8305 (m-80) REVERT: BY 141 MET cc_start: 0.7645 (OUTLIER) cc_final: 0.7310 (ptp) REVERT: BY 145 ASP cc_start: 0.7655 (p0) cc_final: 0.6740 (p0) REVERT: BZ 10 ASN cc_start: 0.9450 (m110) cc_final: 0.9009 (m-40) REVERT: BZ 24 MET cc_start: 0.9152 (mmm) cc_final: 0.8674 (mmm) REVERT: BZ 53 LYS cc_start: 0.9064 (tttp) cc_final: 0.8847 (tttp) REVERT: BZ 58 LYS cc_start: 0.9195 (tppt) cc_final: 0.8850 (ttmm) REVERT: BZ 64 ASP cc_start: 0.8336 (OUTLIER) cc_final: 0.8023 (m-30) REVERT: BZ 73 TYR cc_start: 0.7951 (t80) cc_final: 0.7593 (t80) REVERT: BZ 106 GLU cc_start: 0.8409 (mm-30) cc_final: 0.8201 (mm-30) REVERT: BZ 135 GLU cc_start: 0.8157 (pp20) cc_final: 0.7956 (pp20) REVERT: BZ 154 ASP cc_start: 0.8762 (m-30) cc_final: 0.8442 (m-30) REVERT: CB 6 LYS cc_start: 0.9350 (mmtp) cc_final: 0.9077 (mttp) REVERT: CB 27 LYS cc_start: 0.9266 (mmmm) cc_final: 0.9057 (mmmm) REVERT: CB 37 LEU cc_start: 0.8838 (tp) cc_final: 0.8344 (tp) REVERT: CB 41 GLU cc_start: 0.8549 (OUTLIER) cc_final: 0.8262 (mp0) REVERT: CB 53 GLN cc_start: 0.8556 (OUTLIER) cc_final: 0.8042 (tm-30) REVERT: CB 58 LEU cc_start: 0.9282 (tm) cc_final: 0.9046 (tm) REVERT: CB 76 GLU cc_start: 0.8615 (pm20) cc_final: 0.8324 (mp0) REVERT: CB 100 ASP cc_start: 0.8419 (t0) cc_final: 0.7361 (t0) REVERT: CB 106 GLU cc_start: 0.8857 (tm-30) cc_final: 0.8614 (tm-30) REVERT: CB 128 GLN cc_start: 0.9231 (mm-40) cc_final: 0.8695 (mm-40) REVERT: CB 132 GLU cc_start: 0.8502 (mt-10) cc_final: 0.7429 (mt-10) REVERT: CC 1 MET cc_start: 0.7706 (OUTLIER) cc_final: 0.7287 (pp-130) REVERT: CC 88 TYR cc_start: 0.8878 (m-80) cc_final: 0.8487 (m-80) REVERT: CC 113 LYS cc_start: 0.9257 (OUTLIER) cc_final: 0.9031 (ttmm) REVERT: CD 24 ASP cc_start: 0.9215 (t70) cc_final: 0.8972 (t70) REVERT: CD 27 LYS cc_start: 0.9474 (tptt) cc_final: 0.9183 (mmtt) REVERT: CD 52 LYS cc_start: 0.9082 (tppp) cc_final: 0.8822 (tppp) REVERT: CD 60 GLN cc_start: 0.9181 (pp30) cc_final: 0.8922 (pp30) REVERT: CD 61 LYS cc_start: 0.9211 (ptmm) cc_final: 0.8916 (ptmm) REVERT: CD 73 TYR cc_start: 0.9019 (t80) cc_final: 0.8405 (t80) REVERT: CD 100 ASP cc_start: 0.7764 (t70) cc_final: 0.7294 (p0) REVERT: CD 105 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8611 (mm-30) REVERT: CD 109 LEU cc_start: 0.9401 (mt) cc_final: 0.9026 (mm) REVERT: CE 2 GLN cc_start: 0.7559 (tm-30) cc_final: 0.6760 (tm-30) REVERT: CE 15 GLN cc_start: 0.8798 (OUTLIER) cc_final: 0.8336 (pp30) REVERT: CE 17 LYS cc_start: 0.9279 (mtpt) cc_final: 0.8726 (mtmm) REVERT: CE 28 LYS cc_start: 0.9554 (OUTLIER) cc_final: 0.9324 (mppt) REVERT: CE 39 ARG cc_start: 0.9024 (mpp80) cc_final: 0.8682 (mtm-85) REVERT: CE 72 MET cc_start: 0.9025 (mmm) cc_final: 0.8809 (ttt) REVERT: CE 82 ILE cc_start: 0.9402 (OUTLIER) cc_final: 0.8671 (mp) REVERT: CE 86 ASP cc_start: 0.9147 (m-30) cc_final: 0.8728 (m-30) REVERT: CE 100 ASP cc_start: 0.8418 (t0) cc_final: 0.7902 (t0) REVERT: CE 128 GLN cc_start: 0.9295 (mt0) cc_final: 0.9055 (mm-40) REVERT: CE 147 LYS cc_start: 0.9610 (pptt) cc_final: 0.9379 (pptt) REVERT: CF 6 LYS cc_start: 0.9159 (OUTLIER) cc_final: 0.8915 (mmmm) REVERT: CF 53 GLN cc_start: 0.9175 (tt0) cc_final: 0.8808 (mt0) REVERT: CF 60 GLN cc_start: 0.8438 (pp30) cc_final: 0.8174 (pp30) REVERT: CF 61 LYS cc_start: 0.9622 (tppt) cc_final: 0.9422 (tppt) REVERT: CF 115 MET cc_start: 0.8715 (ttm) cc_final: 0.8499 (ttm) REVERT: CF 145 ASP cc_start: 0.9323 (m-30) cc_final: 0.9053 (m-30) REVERT: CF 148 GLU cc_start: 0.8944 (tp30) cc_final: 0.8157 (tp30) REVERT: CG 15 GLN cc_start: 0.8278 (pp30) cc_final: 0.7773 (pp30) REVERT: CG 17 LYS cc_start: 0.8701 (mtmp) cc_final: 0.8448 (mtmm) REVERT: CG 54 GLU cc_start: 0.8523 (tp30) cc_final: 0.7984 (tp30) REVERT: CG 58 LYS cc_start: 0.9303 (mtpt) cc_final: 0.8584 (mtpm) REVERT: CG 86 ASP cc_start: 0.8732 (m-30) cc_final: 0.8429 (m-30) REVERT: CG 105 ASP cc_start: 0.8548 (p0) cc_final: 0.8250 (p0) REVERT: CG 106 GLU cc_start: 0.8695 (tm-30) cc_final: 0.8392 (pp20) REVERT: CG 114 GLU cc_start: 0.9109 (pm20) cc_final: 0.8872 (pm20) REVERT: CI 2 ARG cc_start: 0.8259 (mpp80) cc_final: 0.7729 (mtt90) REVERT: CI 3 MET cc_start: 0.8236 (ttm) cc_final: 0.7921 (ttm) REVERT: CI 4 PHE cc_start: 0.8367 (m-80) cc_final: 0.8035 (m-80) REVERT: CI 23 GLN cc_start: 0.8309 (mt0) cc_final: 0.7998 (mt0) REVERT: CI 37 PHE cc_start: 0.9048 (t80) cc_final: 0.8607 (t80) REVERT: CI 46 MET cc_start: 0.8328 (OUTLIER) cc_final: 0.8119 (mmt) REVERT: CJ 3 MET cc_start: 0.7910 (mmm) cc_final: 0.7670 (mmm) REVERT: CJ 5 ARG cc_start: 0.8619 (ttm-80) cc_final: 0.8192 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9116 (m) cc_final: 0.8898 (p) REVERT: CJ 39 GLU cc_start: 0.8918 (mm-30) cc_final: 0.8552 (mm-30) REVERT: CJ 42 ARG cc_start: 0.8737 (ttp80) cc_final: 0.8251 (ttp80) REVERT: CJ 54 GLU cc_start: 0.7738 (pp20) cc_final: 0.7431 (pp20) REVERT: CJ 63 ASN cc_start: 0.8945 (m-40) cc_final: 0.8724 (m110) REVERT: CL 70 ARG cc_start: 0.9094 (mtp-110) cc_final: 0.8864 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9261 (m-80) cc_final: 0.8918 (m-80) REVERT: CL 202 MET cc_start: 0.9155 (OUTLIER) cc_final: 0.8940 (mtp) REVERT: CL 209 TYR cc_start: 0.7772 (t80) cc_final: 0.7544 (t80) REVERT: CL 228 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8820 (mm) REVERT: CL 293 ASP cc_start: 0.8581 (t0) cc_final: 0.8357 (t0) REVERT: CL 313 ASP cc_start: 0.8418 (m-30) cc_final: 0.8005 (m-30) REVERT: CL 643 LYS cc_start: 0.9269 (tppp) cc_final: 0.9042 (tppp) REVERT: CL 779 GLU cc_start: 0.8385 (tp30) cc_final: 0.8069 (tp30) REVERT: CN 202 ARG cc_start: 0.9243 (tmm-80) cc_final: 0.8819 (tmm-80) REVERT: CN 223 ARG cc_start: 0.8887 (OUTLIER) cc_final: 0.8614 (mtt90) REVERT: CO 108 ASN cc_start: 0.9161 (m-40) cc_final: 0.8619 (m-40) REVERT: CP 23 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8928 (mm) REVERT: CP 25 ARG cc_start: 0.8410 (ttp-170) cc_final: 0.8206 (tpm170) REVERT: CP 41 GLU cc_start: 0.8796 (OUTLIER) cc_final: 0.8521 (pm20) REVERT: CP 60 GLN cc_start: 0.9023 (mm-40) cc_final: 0.8807 (mm110) REVERT: CP 64 ASP cc_start: 0.9102 (p0) cc_final: 0.8839 (p0) REVERT: CP 85 MET cc_start: 0.8971 (mtp) cc_final: 0.8605 (mtp) REVERT: CP 105 GLU cc_start: 0.8492 (pt0) cc_final: 0.7973 (pt0) REVERT: CP 141 MET cc_start: 0.7640 (ttp) cc_final: 0.6819 (ttp) REVERT: CP 145 ASP cc_start: 0.7423 (OUTLIER) cc_final: 0.6872 (p0) REVERT: CQ 13 ASP cc_start: 0.8815 (t0) cc_final: 0.8591 (t0) REVERT: CQ 100 ASP cc_start: 0.8408 (t70) cc_final: 0.8030 (t0) REVERT: CQ 113 LYS cc_start: 0.9130 (ptmm) cc_final: 0.8781 (tttm) REVERT: CQ 117 ASN cc_start: 0.9470 (m110) cc_final: 0.9072 (m110) REVERT: CR 17 TYR cc_start: 0.8809 (OUTLIER) cc_final: 0.7734 (t80) REVERT: CR 22 GLU cc_start: 0.8799 (OUTLIER) cc_final: 0.8460 (pm20) REVERT: CR 41 GLU cc_start: 0.9231 (mm-30) cc_final: 0.8816 (mp0) REVERT: CR 60 GLN cc_start: 0.8339 (pp30) cc_final: 0.7960 (pp30) REVERT: CS 2 GLN cc_start: 0.9000 (pm20) cc_final: 0.8710 (pm20) REVERT: CS 10 ASN cc_start: 0.8874 (m110) cc_final: 0.8588 (m-40) REVERT: CS 15 GLN cc_start: 0.8709 (pm20) cc_final: 0.8376 (pm20) REVERT: CS 100 ASP cc_start: 0.7528 (t0) cc_final: 0.7008 (t0) REVERT: CS 106 GLU cc_start: 0.7759 (tm-30) cc_final: 0.7439 (tm-30) REVERT: CS 131 GLN cc_start: 0.9206 (mm-40) cc_final: 0.8970 (mm-40) REVERT: CT 86 ASP cc_start: 0.9017 (t70) cc_final: 0.8761 (t0) REVERT: CT 128 GLN cc_start: 0.9128 (tp40) cc_final: 0.8672 (tp-100) REVERT: CT 141 MET cc_start: 0.8185 (ttm) cc_final: 0.7967 (tmm) REVERT: CU 15 GLN cc_start: 0.8248 (pp30) cc_final: 0.7920 (pp30) REVERT: CU 25 ASP cc_start: 0.8836 (m-30) cc_final: 0.8527 (m-30) REVERT: CU 100 ASP cc_start: 0.8728 (t0) cc_final: 0.8363 (t0) REVERT: CU 154 ASP cc_start: 0.8854 (m-30) cc_final: 0.8562 (m-30) REVERT: CW 6 LYS cc_start: 0.9037 (tppp) cc_final: 0.8705 (tppt) REVERT: CW 10 ASN cc_start: 0.9044 (OUTLIER) cc_final: 0.8685 (t0) REVERT: CW 23 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.9021 (mm) REVERT: CW 25 ARG cc_start: 0.7998 (OUTLIER) cc_final: 0.6618 (tpp80) REVERT: CW 60 GLN cc_start: 0.8806 (mt0) cc_final: 0.8454 (mp10) REVERT: CW 85 MET cc_start: 0.8681 (mtp) cc_final: 0.8052 (mmt) REVERT: CW 133 MET cc_start: 0.8825 (mtm) cc_final: 0.8515 (mtp) REVERT: CX 15 GLN cc_start: 0.8235 (pp30) cc_final: 0.8006 (pp30) REVERT: CX 17 LYS cc_start: 0.8672 (mptt) cc_final: 0.8432 (mppt) REVERT: CX 24 MET cc_start: 0.8231 (mmm) cc_final: 0.7844 (mmm) REVERT: CX 47 ASN cc_start: 0.9029 (p0) cc_final: 0.8818 (p0) REVERT: CX 157 CYS cc_start: 0.9161 (OUTLIER) cc_final: 0.8858 (m) REVERT: CY 24 ASP cc_start: 0.8743 (p0) cc_final: 0.8506 (p0) REVERT: CY 37 LEU cc_start: 0.9014 (pp) cc_final: 0.8714 (mt) REVERT: DA 10 ASN cc_start: 0.8834 (t0) cc_final: 0.8564 (t0) REVERT: DB 39 ARG cc_start: 0.8798 (mtm110) cc_final: 0.8517 (ptp-110) REVERT: DB 50 THR cc_start: 0.8750 (m) cc_final: 0.8285 (m) REVERT: DB 54 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8696 (mm-30) REVERT: DB 113 LYS cc_start: 0.9232 (ttpp) cc_final: 0.8901 (tmmt) REVERT: DB 148 GLU cc_start: 0.8541 (tp30) cc_final: 0.7707 (tm-30) REVERT: DB 149 MET cc_start: 0.8822 (tpp) cc_final: 0.8604 (mtp) REVERT: DF 207 GLU cc_start: 0.8572 (tp30) cc_final: 0.8268 (tp30) REVERT: DF 209 LYS cc_start: 0.9296 (mppt) cc_final: 0.9077 (mppt) REVERT: DF 214 ASN cc_start: 0.8680 (t0) cc_final: 0.8283 (t0) REVERT: DF 216 MET cc_start: 0.8806 (mmp) cc_final: 0.8433 (mmm) REVERT: DF 221 MET cc_start: 0.8342 (OUTLIER) cc_final: 0.7889 (tpt) REVERT: DG 5 THR cc_start: 0.9158 (m) cc_final: 0.8866 (m) REVERT: DG 6 LYS cc_start: 0.9441 (mmmt) cc_final: 0.9026 (mmmm) REVERT: DG 22 GLU cc_start: 0.8751 (mp0) cc_final: 0.8107 (mp0) REVERT: DG 123 ILE cc_start: 0.8250 (OUTLIER) cc_final: 0.7904 (mm) REVERT: DG 152 TYR cc_start: 0.7718 (m-10) cc_final: 0.7483 (m-10) REVERT: DG 160 MET cc_start: 0.8866 (tmm) cc_final: 0.8448 (tmm) REVERT: DH 1 MET cc_start: 0.7645 (ppp) cc_final: 0.7203 (ppp) REVERT: DH 2 GLN cc_start: 0.8695 (mt0) cc_final: 0.8097 (mt0) REVERT: DH 17 LYS cc_start: 0.9025 (ptpp) cc_final: 0.8821 (ptpp) REVERT: DH 27 LEU cc_start: 0.8983 (tt) cc_final: 0.8667 (tm) REVERT: DH 50 THR cc_start: 0.9055 (OUTLIER) cc_final: 0.8568 (m) REVERT: DH 54 GLU cc_start: 0.8661 (OUTLIER) cc_final: 0.8321 (pm20) REVERT: DH 82 ILE cc_start: 0.9508 (mm) cc_final: 0.8980 (mm) REVERT: DH 86 ASP cc_start: 0.8825 (m-30) cc_final: 0.8394 (m-30) REVERT: DH 100 ASP cc_start: 0.7972 (t0) cc_final: 0.7654 (t0) REVERT: DH 106 GLU cc_start: 0.8470 (tt0) cc_final: 0.8108 (tt0) REVERT: DH 148 GLU cc_start: 0.8318 (pp20) cc_final: 0.8096 (OUTLIER) REVERT: DH 149 MET cc_start: 0.8702 (OUTLIER) cc_final: 0.8454 (tpp) REVERT: DI 6 LYS cc_start: 0.9474 (tppp) cc_final: 0.9059 (tppp) REVERT: DI 10 ASN cc_start: 0.9451 (m110) cc_final: 0.8939 (m110) REVERT: DI 22 GLU cc_start: 0.8422 (mp0) cc_final: 0.8014 (mp0) REVERT: DI 75 GLU cc_start: 0.8552 (tm-30) cc_final: 0.8147 (tm-30) REVERT: DI 105 GLU cc_start: 0.8791 (mm-30) cc_final: 0.8586 (tp30) REVERT: DI 132 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8727 (mm-30) REVERT: DI 134 LYS cc_start: 0.9342 (tttm) cc_final: 0.9101 (tttm) REVERT: DI 135 GLU cc_start: 0.8770 (tm-30) cc_final: 0.8465 (tm-30) REVERT: DI 148 GLU cc_start: 0.8910 (tt0) cc_final: 0.8486 (tm-30) REVERT: DI 152 TYR cc_start: 0.8958 (m-80) cc_final: 0.8526 (m-80) REVERT: DI 154 ASP cc_start: 0.9034 (m-30) cc_final: 0.8760 (m-30) REVERT: DJ 2 GLN cc_start: 0.9165 (pt0) cc_final: 0.8410 (pt0) REVERT: DJ 10 ASN cc_start: 0.9490 (m-40) cc_final: 0.9067 (m110) REVERT: DJ 13 ASP cc_start: 0.9005 (t70) cc_final: 0.8746 (t0) REVERT: DJ 24 MET cc_start: 0.9300 (mmp) cc_final: 0.9029 (mmp) REVERT: DJ 25 ASP cc_start: 0.9284 (m-30) cc_final: 0.8945 (m-30) REVERT: DJ 28 LYS cc_start: 0.9521 (mtmm) cc_final: 0.9313 (mtmm) REVERT: DJ 39 ARG cc_start: 0.8467 (mtm110) cc_final: 0.8240 (mtm-85) REVERT: DJ 54 GLU cc_start: 0.8429 (tm-30) cc_final: 0.8113 (tm-30) REVERT: DJ 82 ILE cc_start: 0.9328 (pp) cc_final: 0.8965 (pt) REVERT: DJ 86 ASP cc_start: 0.8945 (m-30) cc_final: 0.8637 (m-30) REVERT: DJ 100 ASP cc_start: 0.8517 (t70) cc_final: 0.8054 (t0) REVERT: DK 22 GLU cc_start: 0.8504 (mt-10) cc_final: 0.7646 (mt-10) REVERT: DK 24 ASP cc_start: 0.8777 (p0) cc_final: 0.8507 (p0) REVERT: DK 60 GLN cc_start: 0.8865 (mm110) cc_final: 0.8650 (mm110) REVERT: DK 86 ASP cc_start: 0.9149 (t0) cc_final: 0.8874 (p0) REVERT: DK 105 GLU cc_start: 0.8469 (tp30) cc_final: 0.8119 (tp30) REVERT: DK 135 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8501 (mp0) REVERT: DK 160 MET cc_start: 0.8473 (tpp) cc_final: 0.8112 (ttm) REVERT: DL 1 MET cc_start: 0.8564 (OUTLIER) cc_final: 0.7788 (ttp) REVERT: DL 54 GLU cc_start: 0.8582 (OUTLIER) cc_final: 0.8335 (pm20) REVERT: DL 113 LYS cc_start: 0.8642 (tttp) cc_final: 0.8400 (tptt) REVERT: DL 154 ASP cc_start: 0.8991 (m-30) cc_final: 0.8659 (m-30) REVERT: DL 155 TYR cc_start: 0.9184 (t80) cc_final: 0.8796 (t80) REVERT: DN 56 ASP cc_start: 0.8939 (t0) cc_final: 0.8703 (t0) REVERT: DN 64 ASP cc_start: 0.8690 (p0) cc_final: 0.8458 (p0) REVERT: DN 77 MET cc_start: 0.8839 (mmt) cc_final: 0.8280 (mmp) REVERT: DN 100 ASP cc_start: 0.8622 (t70) cc_final: 0.8397 (t70) REVERT: DN 123 ILE cc_start: 0.9234 (mp) cc_final: 0.8968 (tp) REVERT: DN 154 ASP cc_start: 0.8649 (m-30) cc_final: 0.8392 (m-30) REVERT: DO 1 MET cc_start: 0.9028 (ptm) cc_final: 0.8454 (ptt) REVERT: DO 2 GLN cc_start: 0.8630 (pp30) cc_final: 0.7889 (pp30) REVERT: DO 15 GLN cc_start: 0.9349 (mp10) cc_final: 0.8969 (pm20) REVERT: DO 54 GLU cc_start: 0.8857 (OUTLIER) cc_final: 0.8597 (mm-30) REVERT: DO 64 ASP cc_start: 0.8937 (p0) cc_final: 0.8448 (p0) REVERT: DO 88 TYR cc_start: 0.8653 (m-80) cc_final: 0.8185 (m-80) REVERT: DO 100 ASP cc_start: 0.8322 (t0) cc_final: 0.7359 (t0) REVERT: DO 106 GLU cc_start: 0.7964 (tt0) cc_final: 0.7752 (pt0) REVERT: DO 131 GLN cc_start: 0.8694 (mm110) cc_final: 0.8271 (mm110) REVERT: DO 147 LYS cc_start: 0.9240 (ptpp) cc_final: 0.8832 (ptpp) REVERT: DP 22 GLU cc_start: 0.8680 (mt-10) cc_final: 0.8196 (mt-10) REVERT: DP 94 TYR cc_start: 0.8624 (m-10) cc_final: 0.8156 (m-80) REVERT: DP 109 LEU cc_start: 0.9436 (tp) cc_final: 0.9064 (tp) REVERT: DP 132 GLU cc_start: 0.9018 (mm-30) cc_final: 0.7899 (mm-30) REVERT: DP 135 GLU cc_start: 0.7744 (mp0) cc_final: 0.7542 (mp0) REVERT: DP 144 ASP cc_start: 0.9005 (p0) cc_final: 0.8740 (p0) REVERT: DQ 15 GLN cc_start: 0.8389 (pp30) cc_final: 0.8045 (pp30) REVERT: DQ 17 LYS cc_start: 0.8779 (mtpt) cc_final: 0.8496 (mtmm) REVERT: DQ 25 ASP cc_start: 0.8970 (m-30) cc_final: 0.8737 (m-30) REVERT: DQ 28 LYS cc_start: 0.9335 (mtmm) cc_final: 0.9048 (mtmm) REVERT: DQ 106 GLU cc_start: 0.8839 (tm-30) cc_final: 0.8464 (tm-30) REVERT: DQ 149 MET cc_start: 0.9518 (mmm) cc_final: 0.9243 (mmm) REVERT: DQ 154 ASP cc_start: 0.8647 (m-30) cc_final: 0.8226 (p0) REVERT: DR 52 LYS cc_start: 0.9100 (mmtp) cc_final: 0.8852 (mmmm) REVERT: DR 105 GLU cc_start: 0.8419 (tm-30) cc_final: 0.8070 (tm-30) REVERT: DR 134 LYS cc_start: 0.9139 (ttpp) cc_final: 0.8878 (ttpp) REVERT: DR 141 MET cc_start: 0.7758 (ttp) cc_final: 0.7348 (ttp) REVERT: DR 154 ASP cc_start: 0.9117 (m-30) cc_final: 0.8831 (m-30) REVERT: DS 86 ASP cc_start: 0.8722 (m-30) cc_final: 0.8488 (m-30) REVERT: DS 113 LYS cc_start: 0.8986 (tppp) cc_final: 0.8585 (mmtt) REVERT: DS 117 ASN cc_start: 0.9160 (m-40) cc_final: 0.8898 (m-40) REVERT: DS 131 GLN cc_start: 0.8841 (mm110) cc_final: 0.8555 (mm110) REVERT: DS 160 LEU cc_start: 0.9530 (tp) cc_final: 0.9222 (tm) REVERT: DU 21 GLU cc_start: 0.8239 (mm-30) cc_final: 0.7996 (mm-30) REVERT: DU 59 ARG cc_start: 0.8827 (ttm110) cc_final: 0.8587 (ttm110) REVERT: DV 238 GLN cc_start: 0.8747 (tp40) cc_final: 0.8283 (mm110) REVERT: DW 241 ASN cc_start: 0.8645 (p0) cc_final: 0.8313 (p0) outliers start: 554 outliers final: 181 residues processed: 3973 average time/residue: 1.7684 time to fit residues: 9888.9085 Evaluate side-chains 3704 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 250 poor density : 3454 time to evaluate : 8.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AA residue 160 MET Chi-restraints excluded: chain AB residue 64 ASP Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AC residue 4 VAL Chi-restraints excluded: chain AC residue 132 GLU Chi-restraints excluded: chain AD residue 45 SER Chi-restraints excluded: chain AD residue 74 THR Chi-restraints excluded: chain AD residue 119 LEU Chi-restraints excluded: chain AD residue 144 ASP Chi-restraints excluded: chain AE residue 31 THR Chi-restraints excluded: chain AE residue 53 GLN Chi-restraints excluded: chain AE residue 88 TYR Chi-restraints excluded: chain AE residue 101 LYS Chi-restraints excluded: chain AE residue 115 MET Chi-restraints excluded: chain AE residue 138 LEU Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 39 ARG Chi-restraints excluded: chain AF residue 58 LYS Chi-restraints excluded: chain AF residue 66 THR Chi-restraints excluded: chain AF residue 72 MET Chi-restraints excluded: chain AF residue 93 THR Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AL residue 1 MET Chi-restraints excluded: chain AL residue 135 GLU Chi-restraints excluded: chain AN residue 41 GLU Chi-restraints excluded: chain AN residue 43 LEU Chi-restraints excluded: chain AN residue 76 GLU Chi-restraints excluded: chain AN residue 141 MET Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AO residue 133 ILE Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 135 GLU Chi-restraints excluded: chain AQ residue 15 GLN Chi-restraints excluded: chain AQ residue 47 ASN Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AR residue 75 GLU Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 53 LYS Chi-restraints excluded: chain AU residue 72 MET Chi-restraints excluded: chain AU residue 93 THR Chi-restraints excluded: chain AU residue 106 GLU Chi-restraints excluded: chain AU residue 131 GLN Chi-restraints excluded: chain AU residue 149 MET Chi-restraints excluded: chain AU residue 161 SER Chi-restraints excluded: chain AV residue 8 ILE Chi-restraints excluded: chain AV residue 89 LEU Chi-restraints excluded: chain AV residue 102 THR Chi-restraints excluded: chain AV residue 105 GLU Chi-restraints excluded: chain AV residue 121 THR Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AX residue 134 LYS Chi-restraints excluded: chain AZ residue 14 GLU Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain AZ residue 78 THR Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 53 VAL Chi-restraints excluded: chain BA residue 66 LEU Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 343 LEU Chi-restraints excluded: chain BD residue 479 ASP Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 524 VAL Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 649 PHE Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 705 GLU Chi-restraints excluded: chain BD residue 789 LYS Chi-restraints excluded: chain BD residue 831 LEU Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BF residue 225 ILE Chi-restraints excluded: chain BH residue 5 THR Chi-restraints excluded: chain BH residue 37 LEU Chi-restraints excluded: chain BH residue 75 GLU Chi-restraints excluded: chain BH residue 119 LEU Chi-restraints excluded: chain BI residue 25 ASP Chi-restraints excluded: chain BI residue 37 ARG Chi-restraints excluded: chain BI residue 77 ARG Chi-restraints excluded: chain BI residue 104 LEU Chi-restraints excluded: chain BI residue 133 ILE Chi-restraints excluded: chain BJ residue 49 THR Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BJ residue 124 GLU Chi-restraints excluded: chain BK residue 67 ARG Chi-restraints excluded: chain BK residue 160 LEU Chi-restraints excluded: chain BL residue 20 SER Chi-restraints excluded: chain BL residue 115 MET Chi-restraints excluded: chain BL residue 154 ASP Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 9 ILE Chi-restraints excluded: chain BM residue 74 THR Chi-restraints excluded: chain BM residue 82 ILE Chi-restraints excluded: chain BM residue 93 THR Chi-restraints excluded: chain BM residue 153 LEU Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 97 VAL Chi-restraints excluded: chain BO residue 132 GLU Chi-restraints excluded: chain BP residue 36 LEU Chi-restraints excluded: chain BR residue 50 THR Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BS residue 47 ASN Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BU residue 77 MET Chi-restraints excluded: chain BU residue 129 SER Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BV residue 144 ASP Chi-restraints excluded: chain BW residue 135 GLU Chi-restraints excluded: chain BW residue 145 ASP Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 140 LEU Chi-restraints excluded: chain BY residue 141 MET Chi-restraints excluded: chain BZ residue 64 ASP Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain BZ residue 147 LYS Chi-restraints excluded: chain CB residue 41 GLU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CC residue 1 MET Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 113 LYS Chi-restraints excluded: chain CC residue 130 ILE Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CE residue 15 GLN Chi-restraints excluded: chain CE residue 28 LYS Chi-restraints excluded: chain CE residue 82 ILE Chi-restraints excluded: chain CF residue 6 LYS Chi-restraints excluded: chain CF residue 49 THR Chi-restraints excluded: chain CF residue 102 THR Chi-restraints excluded: chain CG residue 50 THR Chi-restraints excluded: chain CG residue 126 THR Chi-restraints excluded: chain CG residue 161 SER Chi-restraints excluded: chain CI residue 46 MET Chi-restraints excluded: chain CI residue 49 LYS Chi-restraints excluded: chain CI residue 57 THR Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 185 VAL Chi-restraints excluded: chain CL residue 202 MET Chi-restraints excluded: chain CL residue 228 LEU Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 726 LEU Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 223 ARG Chi-restraints excluded: chain CN residue 245 SER Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 41 GLU Chi-restraints excluded: chain CP residue 49 THR Chi-restraints excluded: chain CP residue 145 ASP Chi-restraints excluded: chain CQ residue 154 ASP Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 17 TYR Chi-restraints excluded: chain CR residue 22 GLU Chi-restraints excluded: chain CR residue 25 ARG Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 78 THR Chi-restraints excluded: chain CS residue 5 ILE Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 58 LEU Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CU residue 106 GLU Chi-restraints excluded: chain CU residue 141 VAL Chi-restraints excluded: chain CW residue 10 ASN Chi-restraints excluded: chain CW residue 23 LEU Chi-restraints excluded: chain CW residue 25 ARG Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 86 ASP Chi-restraints excluded: chain CW residue 107 ILE Chi-restraints excluded: chain CX residue 9 ILE Chi-restraints excluded: chain CX residue 126 THR Chi-restraints excluded: chain CX residue 144 ASP Chi-restraints excluded: chain CX residue 157 CYS Chi-restraints excluded: chain CY residue 49 THR Chi-restraints excluded: chain CY residue 100 ASP Chi-restraints excluded: chain CY residue 129 SER Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain DA residue 77 MET Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 63 SER Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 196 TRP Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 219 LEU Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DF residue 196 TRP Chi-restraints excluded: chain DF residue 221 MET Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 43 LEU Chi-restraints excluded: chain DG residue 123 ILE Chi-restraints excluded: chain DH residue 50 THR Chi-restraints excluded: chain DH residue 54 GLU Chi-restraints excluded: chain DH residue 103 ILE Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DH residue 149 MET Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 17 TYR Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DK residue 97 VAL Chi-restraints excluded: chain DK residue 134 LYS Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 1 MET Chi-restraints excluded: chain DL residue 54 GLU Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DN residue 49 THR Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DO residue 25 ASP Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 53 LYS Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 133 ILE Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 85 MET Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 102 THR Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DQ residue 112 LEU Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DS residue 144 ASP Chi-restraints excluded: chain DU residue 14 THR Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 44 MET Chi-restraints excluded: chain DU residue 53 VAL Chi-restraints excluded: chain DV residue 217 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 1096 optimal weight: 8.9990 chunk 747 optimal weight: 6.9990 chunk 19 optimal weight: 20.0000 chunk 980 optimal weight: 10.0000 chunk 543 optimal weight: 6.9990 chunk 1123 optimal weight: 9.9990 chunk 910 optimal weight: 7.9990 chunk 1 optimal weight: 30.0000 chunk 672 optimal weight: 6.9990 chunk 1181 optimal weight: 0.5980 chunk 332 optimal weight: 6.9990 overall best weight: 5.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 10 ASN AE 10 GLN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 147 ASN AF 131 GLN ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN ** AU 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 2 GLN ** AY 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 53 GLN BA 40 GLN BA 63 ASN ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 60 GLN ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 117 ASN BK 128 GLN ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 10 GLN BL 14 GLN BL 35 GLN ** BL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 128 GLN ** CC 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CC 131 GLN CE 71 ASN ** CG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 249 GLN ** CL 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 596 HIS CL 696 GLN CN 193 GLN ** CQ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CT 53 GLN CU 128 GLN ** CX 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CX 128 GLN CZ 15 GLN CZ 128 GLN ** DJ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DL 128 GLN ** DO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DO 117 ASN DP 10 ASN DQ 10 ASN DS 131 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8762 moved from start: 0.3328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 109592 Z= 0.339 Angle : 0.766 13.980 148508 Z= 0.378 Chirality : 0.044 0.326 16682 Planarity : 0.004 0.059 19044 Dihedral : 8.359 88.525 18611 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 18.85 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.54 % Favored : 97.45 % Rotamer: Outliers : 5.30 % Allowed : 27.99 % Favored : 66.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.30 (0.07), residues: 13580 helix: 1.36 (0.05), residues: 10364 sheet: 0.02 (0.57), residues: 94 loop : -0.64 (0.11), residues: 3122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRPBL 87 HIS 0.005 0.001 HISBD 596 PHE 0.029 0.002 PHEBJ 29 TYR 0.049 0.002 TYRDL 88 ARG 0.015 0.001 ARGDD 59 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4101 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 584 poor density : 3517 time to evaluate : 8.791 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 23 LEU cc_start: 0.8570 (mt) cc_final: 0.8332 (mm) REVERT: AA 27 LYS cc_start: 0.9379 (mtpp) cc_final: 0.8889 (mttp) REVERT: AA 57 ARG cc_start: 0.8418 (mmm160) cc_final: 0.8104 (mmm160) REVERT: AA 73 TYR cc_start: 0.7825 (t80) cc_final: 0.7599 (t80) REVERT: AA 80 THR cc_start: 0.8135 (p) cc_final: 0.7826 (t) REVERT: AA 114 GLU cc_start: 0.9270 (mp0) cc_final: 0.8919 (mp0) REVERT: AA 132 GLU cc_start: 0.9263 (mm-30) cc_final: 0.8992 (mm-30) REVERT: AA 160 MET cc_start: 0.8017 (OUTLIER) cc_final: 0.7428 (tmm) REVERT: AB 3 ASP cc_start: 0.8316 (p0) cc_final: 0.7540 (p0) REVERT: AB 13 ASP cc_start: 0.9124 (t70) cc_final: 0.8759 (t70) REVERT: AB 39 ARG cc_start: 0.9267 (ttp80) cc_final: 0.8909 (ptp-110) REVERT: AB 75 THR cc_start: 0.9131 (p) cc_final: 0.8858 (t) REVERT: AB 100 ASP cc_start: 0.8050 (m-30) cc_final: 0.7422 (m-30) REVERT: AB 117 ASN cc_start: 0.9480 (m110) cc_final: 0.9122 (m110) REVERT: AB 123 ILE cc_start: 0.8670 (mp) cc_final: 0.8346 (OUTLIER) REVERT: AB 131 GLN cc_start: 0.9217 (mm-40) cc_final: 0.8617 (mm-40) REVERT: AB 154 ASP cc_start: 0.9177 (m-30) cc_final: 0.8738 (p0) REVERT: AB 160 LEU cc_start: 0.9191 (mm) cc_final: 0.8825 (tm) REVERT: AC 8 ILE cc_start: 0.9219 (mm) cc_final: 0.8955 (pt) REVERT: AC 53 GLN cc_start: 0.9421 (mt0) cc_final: 0.9096 (mt0) REVERT: AC 85 MET cc_start: 0.9305 (mmm) cc_final: 0.8778 (mpp) REVERT: AC 106 GLU cc_start: 0.8791 (tp30) cc_final: 0.8165 (tp30) REVERT: AC 107 ILE cc_start: 0.8638 (mp) cc_final: 0.8336 (mp) REVERT: AC 128 GLN cc_start: 0.9347 (tp40) cc_final: 0.9009 (tp-100) REVERT: AC 141 MET cc_start: 0.6973 (tmm) cc_final: 0.6765 (tmm) REVERT: AD 10 ASN cc_start: 0.9478 (m110) cc_final: 0.9106 (m110) REVERT: AD 17 LYS cc_start: 0.8996 (ptmt) cc_final: 0.8705 (mtmm) REVERT: AD 47 ASN cc_start: 0.9063 (m110) cc_final: 0.8724 (m110) REVERT: AD 114 GLU cc_start: 0.9054 (pm20) cc_final: 0.8796 (pm20) REVERT: AD 117 ASN cc_start: 0.9116 (m-40) cc_final: 0.8806 (m-40) REVERT: AD 128 GLN cc_start: 0.9512 (mt0) cc_final: 0.9084 (mm-40) REVERT: AD 134 LYS cc_start: 0.8894 (tttt) cc_final: 0.8636 (tttt) REVERT: AD 154 ASP cc_start: 0.9082 (m-30) cc_final: 0.8685 (m-30) REVERT: AE 17 TYR cc_start: 0.8398 (m-80) cc_final: 0.7926 (m-80) REVERT: AE 22 GLU cc_start: 0.8635 (mp0) cc_final: 0.7674 (mp0) REVERT: AE 38 ARG cc_start: 0.9184 (mtm110) cc_final: 0.8857 (ttp-110) REVERT: AE 41 GLU cc_start: 0.8844 (pt0) cc_final: 0.8330 (pp20) REVERT: AE 46 ASN cc_start: 0.9025 (t0) cc_final: 0.8542 (t0) REVERT: AE 53 GLN cc_start: 0.8936 (OUTLIER) cc_final: 0.8717 (pm20) REVERT: AE 61 LYS cc_start: 0.9649 (tttp) cc_final: 0.9435 (tttt) REVERT: AE 88 TYR cc_start: 0.9097 (OUTLIER) cc_final: 0.8632 (m-10) REVERT: AE 101 LYS cc_start: 0.9049 (OUTLIER) cc_final: 0.8710 (pttm) REVERT: AE 115 MET cc_start: 0.8710 (OUTLIER) cc_final: 0.8436 (ttm) REVERT: AE 117 ASN cc_start: 0.8813 (m-40) cc_final: 0.8438 (m110) REVERT: AF 1 MET cc_start: 0.8695 (pp-130) cc_final: 0.8353 (ppp) REVERT: AF 10 ASN cc_start: 0.9184 (m-40) cc_final: 0.8848 (m110) REVERT: AF 37 ARG cc_start: 0.7346 (mtp85) cc_final: 0.7005 (mtp85) REVERT: AF 39 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.7720 (tmm160) REVERT: AF 67 ARG cc_start: 0.9122 (ptp-110) cc_final: 0.8845 (ptp-110) REVERT: AF 72 MET cc_start: 0.8729 (OUTLIER) cc_final: 0.7585 (tmm) REVERT: AF 83 ARG cc_start: 0.8844 (ttp-170) cc_final: 0.8558 (ttp-170) REVERT: AF 86 ASP cc_start: 0.9227 (m-30) cc_final: 0.8999 (m-30) REVERT: AF 100 ASP cc_start: 0.8481 (t0) cc_final: 0.8041 (t0) REVERT: AF 117 ASN cc_start: 0.9106 (m110) cc_final: 0.8707 (m-40) REVERT: AF 128 GLN cc_start: 0.8248 (pp30) cc_final: 0.7698 (pp30) REVERT: AH 6 LYS cc_start: 0.9326 (mtpp) cc_final: 0.9057 (mtmm) REVERT: AH 73 TYR cc_start: 0.9157 (t80) cc_final: 0.8840 (t80) REVERT: AH 100 ASP cc_start: 0.8579 (t0) cc_final: 0.8113 (t0) REVERT: AH 128 GLN cc_start: 0.9136 (tp40) cc_final: 0.8663 (tm-30) REVERT: AH 134 LYS cc_start: 0.9120 (ptmt) cc_final: 0.8859 (ptmm) REVERT: AH 135 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8827 (mm-30) REVERT: AH 145 ASP cc_start: 0.8966 (m-30) cc_final: 0.8651 (m-30) REVERT: AI 10 ASN cc_start: 0.9441 (m-40) cc_final: 0.9151 (m-40) REVERT: AI 47 ASN cc_start: 0.9221 (m110) cc_final: 0.8886 (m110) REVERT: AI 54 GLU cc_start: 0.8415 (mp0) cc_final: 0.8107 (mp0) REVERT: AI 86 ASP cc_start: 0.8883 (m-30) cc_final: 0.8672 (m-30) REVERT: AI 149 MET cc_start: 0.9561 (tpt) cc_final: 0.9344 (tpt) REVERT: AJ 73 TYR cc_start: 0.9312 (t80) cc_final: 0.9045 (t80) REVERT: AK 1 MET cc_start: 0.8882 (tmm) cc_final: 0.8536 (ttp) REVERT: AK 101 ASP cc_start: 0.8606 (t70) cc_final: 0.8369 (t70) REVERT: AK 139 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8604 (mm-30) REVERT: AK 158 ASP cc_start: 0.8958 (m-30) cc_final: 0.8729 (m-30) REVERT: AL 6 THR cc_start: 0.9555 (m) cc_final: 0.9252 (m) REVERT: AL 24 MET cc_start: 0.9136 (mmm) cc_final: 0.8734 (mmm) REVERT: AL 26 LYS cc_start: 0.9551 (mtpp) cc_final: 0.9199 (mtpp) REVERT: AL 27 LEU cc_start: 0.9793 (mt) cc_final: 0.9538 (mt) REVERT: AL 28 LYS cc_start: 0.9502 (ptmt) cc_final: 0.9153 (ptpp) REVERT: AL 100 ASP cc_start: 0.8397 (t0) cc_final: 0.8035 (t0) REVERT: AL 135 GLU cc_start: 0.8790 (OUTLIER) cc_final: 0.8300 (mp0) REVERT: AN 89 LEU cc_start: 0.9568 (OUTLIER) cc_final: 0.9368 (tm) REVERT: AN 100 ASP cc_start: 0.8246 (t70) cc_final: 0.7755 (t70) REVERT: AN 154 ASP cc_start: 0.9121 (m-30) cc_final: 0.8807 (m-30) REVERT: AP 10 ASN cc_start: 0.9155 (OUTLIER) cc_final: 0.8952 (t0) REVERT: AQ 1 MET cc_start: 0.8648 (OUTLIER) cc_final: 0.8399 (ppp) REVERT: AR 6 LYS cc_start: 0.9224 (ttmm) cc_final: 0.8952 (ttmm) REVERT: AR 10 ASN cc_start: 0.9091 (m-40) cc_final: 0.8829 (m-40) REVERT: AR 60 GLN cc_start: 0.9118 (mm110) cc_final: 0.8769 (mm110) REVERT: AR 73 TYR cc_start: 0.9299 (t80) cc_final: 0.9033 (t80) REVERT: AR 100 ASP cc_start: 0.8366 (t70) cc_final: 0.7903 (t70) REVERT: AS 39 ARG cc_start: 0.8824 (mtm110) cc_final: 0.8594 (ptp-110) REVERT: AS 87 TYR cc_start: 0.9089 (m-80) cc_final: 0.8772 (m-80) REVERT: AS 91 TYR cc_start: 0.9028 (m-80) cc_final: 0.8793 (m-80) REVERT: AU 10 ASN cc_start: 0.9717 (m110) cc_final: 0.9489 (m-40) REVERT: AU 39 ARG cc_start: 0.8653 (ttp-110) cc_final: 0.8348 (mtp-110) REVERT: AU 71 ASN cc_start: 0.8433 (t0) cc_final: 0.7888 (t0) REVERT: AU 72 MET cc_start: 0.9335 (OUTLIER) cc_final: 0.8989 (tmm) REVERT: AU 83 ARG cc_start: 0.8847 (ttp-170) cc_final: 0.8607 (ttp-170) REVERT: AU 100 ASP cc_start: 0.7859 (t0) cc_final: 0.7529 (t0) REVERT: AU 106 GLU cc_start: 0.8787 (OUTLIER) cc_final: 0.8265 (tm-30) REVERT: AU 115 THR cc_start: 0.8794 (m) cc_final: 0.8520 (p) REVERT: AU 128 GLN cc_start: 0.9109 (mp10) cc_final: 0.8833 (mm-40) REVERT: AU 131 GLN cc_start: 0.8959 (OUTLIER) cc_final: 0.8754 (pm20) REVERT: AU 147 LYS cc_start: 0.9526 (tptp) cc_final: 0.9302 (tppt) REVERT: AU 148 GLU cc_start: 0.8488 (pp20) cc_final: 0.8273 (pp20) REVERT: AU 149 MET cc_start: 0.9288 (OUTLIER) cc_final: 0.8736 (mtp) REVERT: AV 10 ASN cc_start: 0.8996 (m110) cc_final: 0.8719 (m-40) REVERT: AV 56 ASP cc_start: 0.9011 (m-30) cc_final: 0.8699 (p0) REVERT: AV 100 ASP cc_start: 0.7031 (t0) cc_final: 0.6690 (t0) REVERT: AV 135 GLU cc_start: 0.8884 (pp20) cc_final: 0.8645 (pp20) REVERT: AW 2 GLN cc_start: 0.8441 (OUTLIER) cc_final: 0.7735 (tm-30) REVERT: AW 39 ARG cc_start: 0.8973 (mtm-85) cc_final: 0.8767 (mtm-85) REVERT: AW 47 ASN cc_start: 0.9196 (m110) cc_final: 0.8932 (p0) REVERT: AW 54 GLU cc_start: 0.8723 (OUTLIER) cc_final: 0.8374 (pp20) REVERT: AW 71 ASN cc_start: 0.8270 (OUTLIER) cc_final: 0.7775 (t0) REVERT: AW 72 MET cc_start: 0.8982 (OUTLIER) cc_final: 0.8752 (mmm) REVERT: AW 83 ARG cc_start: 0.8630 (ttp-110) cc_final: 0.8316 (ttp-110) REVERT: AW 100 ASP cc_start: 0.8152 (t0) cc_final: 0.7487 (m-30) REVERT: AX 102 THR cc_start: 0.8510 (p) cc_final: 0.7925 (p) REVERT: AX 105 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8320 (pp20) REVERT: AX 128 GLN cc_start: 0.8761 (mm-40) cc_final: 0.8356 (tp-100) REVERT: AX 134 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.8168 (ttmm) REVERT: AY 2 GLN cc_start: 0.8716 (pt0) cc_final: 0.8253 (pt0) REVERT: AY 58 LYS cc_start: 0.9170 (ptmt) cc_final: 0.8879 (ptmm) REVERT: AY 67 ARG cc_start: 0.8927 (mtm-85) cc_final: 0.8485 (mtm-85) REVERT: AY 71 ASN cc_start: 0.8514 (t0) cc_final: 0.7917 (t0) REVERT: AY 77 ARG cc_start: 0.8190 (ptp-110) cc_final: 0.7427 (mtm110) REVERT: AY 82 ILE cc_start: 0.9306 (mm) cc_final: 0.9002 (mm) REVERT: AY 86 ASP cc_start: 0.9075 (m-30) cc_final: 0.8793 (m-30) REVERT: AY 100 ASP cc_start: 0.8392 (t0) cc_final: 0.7913 (t0) REVERT: AY 117 ASN cc_start: 0.9228 (m-40) cc_final: 0.8848 (m-40) REVERT: AY 131 GLN cc_start: 0.9369 (mm-40) cc_final: 0.8869 (mm-40) REVERT: AY 137 THR cc_start: 0.9525 (m) cc_final: 0.9215 (p) REVERT: AY 144 ASP cc_start: 0.9384 (t0) cc_final: 0.9171 (p0) REVERT: AY 147 LYS cc_start: 0.9419 (ptpp) cc_final: 0.9198 (ptpp) REVERT: AY 148 GLU cc_start: 0.9070 (mp0) cc_final: 0.8686 (pm20) REVERT: AZ 22 GLU cc_start: 0.8701 (mp0) cc_final: 0.8217 (mp0) REVERT: AZ 102 THR cc_start: 0.9201 (m) cc_final: 0.8971 (p) REVERT: AZ 106 GLU cc_start: 0.9093 (tm-30) cc_final: 0.8701 (tm-30) REVERT: AZ 115 MET cc_start: 0.8089 (OUTLIER) cc_final: 0.7849 (ttt) REVERT: BA 1 MET cc_start: 0.8836 (ptm) cc_final: 0.8558 (ptt) REVERT: BA 2 ARG cc_start: 0.7980 (OUTLIER) cc_final: 0.7041 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9141 (tpp80) cc_final: 0.8758 (tpp80) REVERT: BA 29 LYS cc_start: 0.8356 (tptt) cc_final: 0.7744 (mmtt) REVERT: BA 39 GLU cc_start: 0.9304 (tp30) cc_final: 0.8619 (tp30) REVERT: BA 42 ARG cc_start: 0.8702 (ttp80) cc_final: 0.8230 (ttp80) REVERT: BA 46 MET cc_start: 0.8856 (mmt) cc_final: 0.8510 (mmm) REVERT: BA 54 GLU cc_start: 0.9063 (pt0) cc_final: 0.8710 (pm20) REVERT: BA 66 LEU cc_start: 0.7916 (OUTLIER) cc_final: 0.7439 (mm) REVERT: BB 1 MET cc_start: 0.8235 (ptm) cc_final: 0.7719 (ptm) REVERT: BB 4 PHE cc_start: 0.8324 (m-80) cc_final: 0.7902 (m-80) REVERT: BB 37 PHE cc_start: 0.8652 (t80) cc_final: 0.8347 (t80) REVERT: BB 52 LYS cc_start: 0.7644 (tptp) cc_final: 0.7352 (tptp) REVERT: BD 154 ARG cc_start: 0.9096 (OUTLIER) cc_final: 0.8761 (ppt-90) REVERT: BD 184 GLU cc_start: 0.8408 (mp0) cc_final: 0.8124 (mp0) REVERT: BD 331 LYS cc_start: 0.9348 (tppt) cc_final: 0.9101 (tmmm) REVERT: BD 392 GLU cc_start: 0.7992 (mm-30) cc_final: 0.7464 (mm-30) REVERT: BD 530 THR cc_start: 0.7494 (OUTLIER) cc_final: 0.7246 (p) REVERT: BD 643 LYS cc_start: 0.9278 (tppp) cc_final: 0.9014 (tppp) REVERT: BD 657 GLU cc_start: 0.8200 (tt0) cc_final: 0.7992 (tt0) REVERT: BD 696 GLN cc_start: 0.8464 (pt0) cc_final: 0.8226 (pm20) REVERT: BD 705 GLU cc_start: 0.7493 (OUTLIER) cc_final: 0.7037 (pp20) REVERT: BD 706 ILE cc_start: 0.8532 (mm) cc_final: 0.8265 (mm) REVERT: BD 789 LYS cc_start: 0.9324 (OUTLIER) cc_final: 0.8944 (mttm) REVERT: BF 198 ASN cc_start: 0.8964 (p0) cc_final: 0.8673 (p0) REVERT: BF 202 ARG cc_start: 0.9310 (ttp-110) cc_final: 0.8915 (ttp-110) REVERT: BG 116 GLN cc_start: 0.8526 (mm-40) cc_final: 0.8316 (mm-40) REVERT: BH 17 TYR cc_start: 0.8267 (m-80) cc_final: 0.7924 (m-80) REVERT: BH 37 LEU cc_start: 0.8917 (OUTLIER) cc_final: 0.8712 (tp) REVERT: BH 38 ARG cc_start: 0.9189 (ppp-140) cc_final: 0.8813 (ppt170) REVERT: BH 59 PHE cc_start: 0.9195 (m-10) cc_final: 0.8609 (m-80) REVERT: BH 77 MET cc_start: 0.8416 (mmp) cc_final: 0.8135 (tpp) REVERT: BH 113 ARG cc_start: 0.8860 (mpt-90) cc_final: 0.8596 (mpt-90) REVERT: BH 131 ARG cc_start: 0.9200 (ptp-110) cc_final: 0.8718 (mtm110) REVERT: BH 141 MET cc_start: 0.5979 (tpp) cc_final: 0.5092 (tpp) REVERT: BI 3 ASP cc_start: 0.8023 (p0) cc_final: 0.7753 (p0) REVERT: BI 10 ASN cc_start: 0.8238 (t0) cc_final: 0.7732 (t0) REVERT: BI 13 ASP cc_start: 0.9047 (m-30) cc_final: 0.8505 (t0) REVERT: BI 71 ASN cc_start: 0.7825 (t0) cc_final: 0.6915 (t0) REVERT: BI 77 ARG cc_start: 0.9115 (OUTLIER) cc_final: 0.8872 (tpp80) REVERT: BI 100 ASP cc_start: 0.7914 (t70) cc_final: 0.7348 (t70) REVERT: BI 131 GLN cc_start: 0.9176 (mm110) cc_final: 0.8793 (mm110) REVERT: BI 149 MET cc_start: 0.9144 (OUTLIER) cc_final: 0.8904 (tpp) REVERT: BJ 38 ARG cc_start: 0.8452 (tmm-80) cc_final: 0.8204 (tmm-80) REVERT: BJ 124 GLU cc_start: 0.8643 (OUTLIER) cc_final: 0.8061 (pm20) REVERT: BJ 138 SER cc_start: 0.9211 (m) cc_final: 0.8959 (p) REVERT: BJ 148 GLU cc_start: 0.9060 (mp0) cc_final: 0.8755 (pm20) REVERT: BK 2 GLN cc_start: 0.8599 (mp10) cc_final: 0.7749 (mt0) REVERT: BK 24 MET cc_start: 0.8574 (mmt) cc_final: 0.8195 (tpt) REVERT: BK 25 ASP cc_start: 0.9513 (m-30) cc_final: 0.9050 (p0) REVERT: BK 26 LYS cc_start: 0.9208 (ptmt) cc_final: 0.8903 (ptmt) REVERT: BK 71 ASN cc_start: 0.7719 (t0) cc_final: 0.7286 (t0) REVERT: BK 78 TYR cc_start: 0.8657 (t80) cc_final: 0.7874 (t80) REVERT: BK 154 ASP cc_start: 0.9490 (m-30) cc_final: 0.9185 (m-30) REVERT: BL 6 GLN cc_start: 0.8245 (pt0) cc_final: 0.7831 (pt0) REVERT: BL 38 ARG cc_start: 0.9264 (ttp-110) cc_final: 0.9014 (ttp-110) REVERT: BL 53 GLN cc_start: 0.9094 (tp-100) cc_final: 0.8309 (tp-100) REVERT: BL 57 GLN cc_start: 0.9195 (tp-100) cc_final: 0.8566 (mp10) REVERT: BL 62 HIS cc_start: 0.8977 (m170) cc_final: 0.8583 (m170) REVERT: BL 83 ARG cc_start: 0.8710 (tmm-80) cc_final: 0.8440 (tmm-80) REVERT: BL 94 TYR cc_start: 0.8531 (m-80) cc_final: 0.7555 (m-80) REVERT: BL 109 LEU cc_start: 0.8873 (OUTLIER) cc_final: 0.8466 (mm) REVERT: BL 154 ASP cc_start: 0.9242 (OUTLIER) cc_final: 0.8988 (t0) REVERT: BM 9 ILE cc_start: 0.9207 (OUTLIER) cc_final: 0.8729 (tp) REVERT: BM 39 ARG cc_start: 0.8686 (ttp80) cc_final: 0.8472 (ttp80) REVERT: BM 72 MET cc_start: 0.8581 (tpp) cc_final: 0.8257 (tpp) REVERT: BM 78 TYR cc_start: 0.9174 (t80) cc_final: 0.8845 (t80) REVERT: BM 84 ASP cc_start: 0.9096 (m-30) cc_final: 0.8741 (m-30) REVERT: BM 86 ASP cc_start: 0.9260 (m-30) cc_final: 0.9043 (m-30) REVERT: BM 96 MET cc_start: 0.9360 (OUTLIER) cc_final: 0.8882 (tmm) REVERT: BM 100 ASP cc_start: 0.8671 (t0) cc_final: 0.8235 (t0) REVERT: BM 117 ASN cc_start: 0.9231 (m-40) cc_final: 0.8917 (m-40) REVERT: BM 128 GLN cc_start: 0.8489 (pp30) cc_final: 0.8131 (pp30) REVERT: BM 154 ASP cc_start: 0.9182 (m-30) cc_final: 0.8923 (m-30) REVERT: BO 61 LYS cc_start: 0.9171 (mppt) cc_final: 0.8801 (mtmm) REVERT: BO 65 ILE cc_start: 0.9059 (OUTLIER) cc_final: 0.8835 (pt) REVERT: BO 77 MET cc_start: 0.8766 (mpm) cc_final: 0.8439 (mmm) REVERT: BO 105 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8469 (tp30) REVERT: BO 128 GLN cc_start: 0.8965 (tp-100) cc_final: 0.8334 (tp-100) REVERT: BO 134 LYS cc_start: 0.9324 (ptmm) cc_final: 0.8942 (ptmm) REVERT: BO 135 GLU cc_start: 0.8900 (OUTLIER) cc_final: 0.8547 (mm-30) REVERT: BP 10 ASN cc_start: 0.9302 (m110) cc_final: 0.9062 (m110) REVERT: BP 17 LYS cc_start: 0.9299 (ptpp) cc_final: 0.9052 (ptpp) REVERT: BP 20 ASP cc_start: 0.9011 (p0) cc_final: 0.8719 (p0) REVERT: BP 36 LEU cc_start: 0.9498 (OUTLIER) cc_final: 0.9037 (mm) REVERT: BP 39 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.8490 (ptp90) REVERT: BP 134 LYS cc_start: 0.9378 (OUTLIER) cc_final: 0.9161 (ttmt) REVERT: BP 135 GLU cc_start: 0.8210 (mp0) cc_final: 0.7968 (mp0) REVERT: BQ 27 LYS cc_start: 0.9045 (ptpp) cc_final: 0.8678 (ptpp) REVERT: BQ 88 TYR cc_start: 0.9243 (m-80) cc_final: 0.9010 (m-80) REVERT: BR 13 ASP cc_start: 0.9101 (t70) cc_final: 0.8827 (t0) REVERT: BR 143 GLU cc_start: 0.8775 (tp30) cc_final: 0.8528 (tm-30) REVERT: BS 1 MET cc_start: 0.8740 (ptm) cc_final: 0.8241 (ptm) REVERT: BS 5 ILE cc_start: 0.9331 (OUTLIER) cc_final: 0.9092 (pp) REVERT: BS 67 ARG cc_start: 0.8675 (ttm110) cc_final: 0.8177 (mtm-85) REVERT: BS 85 LEU cc_start: 0.9651 (OUTLIER) cc_final: 0.9362 (mm) REVERT: BS 106 GLU cc_start: 0.8694 (tm-30) cc_final: 0.8438 (tt0) REVERT: BU 24 ASP cc_start: 0.8888 (m-30) cc_final: 0.8634 (m-30) REVERT: BU 100 ASP cc_start: 0.8199 (t0) cc_final: 0.7749 (t0) REVERT: BU 154 ASP cc_start: 0.8818 (m-30) cc_final: 0.8448 (m-30) REVERT: BW 100 ASP cc_start: 0.8209 (t0) cc_final: 0.7909 (t0) REVERT: BW 134 LYS cc_start: 0.9459 (OUTLIER) cc_final: 0.9016 (ttmm) REVERT: BX 1 MET cc_start: 0.8675 (OUTLIER) cc_final: 0.8392 (ppp) REVERT: BX 144 ASP cc_start: 0.8603 (p0) cc_final: 0.8231 (p0) REVERT: BY 14 GLU cc_start: 0.8600 (mp0) cc_final: 0.8337 (mp0) REVERT: BY 37 LEU cc_start: 0.9682 (OUTLIER) cc_final: 0.9322 (mp) REVERT: BY 88 TYR cc_start: 0.9117 (m-80) cc_final: 0.8398 (m-80) REVERT: BZ 10 ASN cc_start: 0.9483 (m110) cc_final: 0.9013 (m-40) REVERT: BZ 24 MET cc_start: 0.9120 (mmm) cc_final: 0.8772 (mmm) REVERT: BZ 26 LYS cc_start: 0.9572 (mtpp) cc_final: 0.9279 (mttp) REVERT: BZ 53 LYS cc_start: 0.9114 (tttp) cc_final: 0.8892 (tttp) REVERT: BZ 58 LYS cc_start: 0.9165 (tppt) cc_final: 0.8840 (ttmm) REVERT: BZ 154 ASP cc_start: 0.8755 (m-30) cc_final: 0.8507 (m-30) REVERT: CB 6 LYS cc_start: 0.9336 (mmtp) cc_final: 0.9058 (mttp) REVERT: CB 37 LEU cc_start: 0.8911 (tp) cc_final: 0.8307 (tp) REVERT: CB 41 GLU cc_start: 0.8540 (OUTLIER) cc_final: 0.8280 (mp0) REVERT: CB 53 GLN cc_start: 0.8663 (OUTLIER) cc_final: 0.8094 (tm-30) REVERT: CB 76 GLU cc_start: 0.8613 (pm20) cc_final: 0.8328 (mp0) REVERT: CB 100 ASP cc_start: 0.8431 (t0) cc_final: 0.7413 (t0) REVERT: CB 106 GLU cc_start: 0.8898 (tm-30) cc_final: 0.8632 (tm-30) REVERT: CC 1 MET cc_start: 0.8073 (OUTLIER) cc_final: 0.7658 (ppp) REVERT: CC 15 GLN cc_start: 0.9361 (OUTLIER) cc_final: 0.8892 (pm20) REVERT: CC 24 MET cc_start: 0.9102 (mmt) cc_final: 0.8856 (mmt) REVERT: CC 53 LYS cc_start: 0.9332 (ptmm) cc_final: 0.9089 (tttp) REVERT: CC 88 TYR cc_start: 0.8995 (m-80) cc_final: 0.8636 (m-80) REVERT: CD 24 ASP cc_start: 0.9288 (t70) cc_final: 0.9043 (t70) REVERT: CD 27 LYS cc_start: 0.9474 (tptt) cc_final: 0.9249 (mmtt) REVERT: CD 56 ASP cc_start: 0.8781 (m-30) cc_final: 0.8373 (m-30) REVERT: CD 60 GLN cc_start: 0.9233 (pp30) cc_final: 0.8996 (pp30) REVERT: CD 73 TYR cc_start: 0.9082 (t80) cc_final: 0.8444 (t80) REVERT: CE 2 GLN cc_start: 0.7794 (tm-30) cc_final: 0.6967 (tm-30) REVERT: CE 15 GLN cc_start: 0.8790 (OUTLIER) cc_final: 0.8322 (pp30) REVERT: CE 17 LYS cc_start: 0.9295 (mtpt) cc_final: 0.8887 (mtmm) REVERT: CE 24 MET cc_start: 0.9358 (mmm) cc_final: 0.9154 (mmm) REVERT: CE 28 LYS cc_start: 0.9588 (OUTLIER) cc_final: 0.9322 (mppt) REVERT: CE 39 ARG cc_start: 0.9043 (mpp80) cc_final: 0.8748 (mtm-85) REVERT: CE 58 LYS cc_start: 0.9318 (OUTLIER) cc_final: 0.9069 (ptpp) REVERT: CE 82 ILE cc_start: 0.9507 (mp) cc_final: 0.8875 (mp) REVERT: CE 86 ASP cc_start: 0.9122 (m-30) cc_final: 0.8743 (m-30) REVERT: CE 100 ASP cc_start: 0.8440 (t0) cc_final: 0.7994 (t0) REVERT: CE 128 GLN cc_start: 0.9309 (mt0) cc_final: 0.9068 (mm-40) REVERT: CE 147 LYS cc_start: 0.9625 (pptt) cc_final: 0.9404 (pptt) REVERT: CF 6 LYS cc_start: 0.9201 (OUTLIER) cc_final: 0.8966 (mmmm) REVERT: CF 60 GLN cc_start: 0.8539 (pp30) cc_final: 0.8271 (pp30) REVERT: CF 61 LYS cc_start: 0.9642 (tppt) cc_final: 0.9405 (tppt) REVERT: CF 145 ASP cc_start: 0.9289 (m-30) cc_final: 0.9037 (m-30) REVERT: CF 148 GLU cc_start: 0.8949 (tp30) cc_final: 0.8168 (tp30) REVERT: CG 15 GLN cc_start: 0.8323 (pp30) cc_final: 0.7841 (pp30) REVERT: CG 17 LYS cc_start: 0.8778 (mtmp) cc_final: 0.8517 (mtmm) REVERT: CG 54 GLU cc_start: 0.8557 (tp30) cc_final: 0.8086 (tp30) REVERT: CG 58 LYS cc_start: 0.9360 (mtpt) cc_final: 0.8657 (mtpm) REVERT: CG 86 ASP cc_start: 0.8752 (m-30) cc_final: 0.8466 (m-30) REVERT: CG 105 ASP cc_start: 0.8536 (p0) cc_final: 0.8289 (p0) REVERT: CG 106 GLU cc_start: 0.8721 (tm-30) cc_final: 0.8373 (pp20) REVERT: CG 114 GLU cc_start: 0.9164 (pm20) cc_final: 0.8946 (pm20) REVERT: CG 135 GLU cc_start: 0.8710 (OUTLIER) cc_final: 0.8407 (mp0) REVERT: CI 3 MET cc_start: 0.8184 (ttm) cc_final: 0.7776 (ttm) REVERT: CI 4 PHE cc_start: 0.8348 (m-80) cc_final: 0.7957 (m-80) REVERT: CI 37 PHE cc_start: 0.9062 (t80) cc_final: 0.8581 (t80) REVERT: CI 44 MET cc_start: 0.9087 (mtm) cc_final: 0.8743 (ptt) REVERT: CJ 3 MET cc_start: 0.7916 (mmm) cc_final: 0.7646 (mmm) REVERT: CJ 5 ARG cc_start: 0.8646 (ttm-80) cc_final: 0.8233 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9123 (m) cc_final: 0.8851 (p) REVERT: CJ 9 CYS cc_start: 0.8981 (t) cc_final: 0.8725 (t) REVERT: CJ 54 GLU cc_start: 0.7789 (pp20) cc_final: 0.7418 (pp20) REVERT: CL 70 ARG cc_start: 0.9148 (mtp-110) cc_final: 0.8858 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9257 (m-80) cc_final: 0.8843 (m-80) REVERT: CL 202 MET cc_start: 0.9159 (OUTLIER) cc_final: 0.8951 (mtp) REVERT: CL 209 TYR cc_start: 0.7839 (t80) cc_final: 0.7587 (t80) REVERT: CL 228 LEU cc_start: 0.9014 (OUTLIER) cc_final: 0.8585 (mm) REVERT: CL 313 ASP cc_start: 0.8439 (m-30) cc_final: 0.8017 (m-30) REVERT: CL 779 GLU cc_start: 0.8453 (tp30) cc_final: 0.8089 (tp30) REVERT: CN 202 ARG cc_start: 0.9250 (tmm-80) cc_final: 0.8986 (tmm-80) REVERT: CO 108 ASN cc_start: 0.9242 (m-40) cc_final: 0.8726 (m-40) REVERT: CP 10 ASN cc_start: 0.8971 (m-40) cc_final: 0.8761 (m-40) REVERT: CP 23 LEU cc_start: 0.9333 (OUTLIER) cc_final: 0.9045 (mm) REVERT: CP 41 GLU cc_start: 0.8824 (OUTLIER) cc_final: 0.8526 (pm20) REVERT: CP 60 GLN cc_start: 0.9047 (mm-40) cc_final: 0.8832 (mm110) REVERT: CP 64 ASP cc_start: 0.9117 (p0) cc_final: 0.8880 (p0) REVERT: CP 105 GLU cc_start: 0.8586 (pt0) cc_final: 0.8123 (pt0) REVERT: CP 141 MET cc_start: 0.7718 (ttp) cc_final: 0.6958 (ttp) REVERT: CP 145 ASP cc_start: 0.7595 (OUTLIER) cc_final: 0.6983 (p0) REVERT: CQ 13 ASP cc_start: 0.8808 (t0) cc_final: 0.8593 (t0) REVERT: CQ 25 ASP cc_start: 0.8977 (p0) cc_final: 0.8732 (p0) REVERT: CQ 28 LYS cc_start: 0.9418 (mmpt) cc_final: 0.9021 (mttp) REVERT: CQ 100 ASP cc_start: 0.8497 (t70) cc_final: 0.8091 (t0) REVERT: CQ 113 LYS cc_start: 0.9158 (ptmm) cc_final: 0.8741 (tttm) REVERT: CQ 117 ASN cc_start: 0.9470 (m110) cc_final: 0.9074 (m110) REVERT: CR 60 GLN cc_start: 0.8445 (pp30) cc_final: 0.8121 (pp30) REVERT: CS 10 ASN cc_start: 0.8893 (m110) cc_final: 0.8623 (m-40) REVERT: CS 15 GLN cc_start: 0.8840 (pm20) cc_final: 0.8453 (pm20) REVERT: CS 106 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7484 (tm-30) REVERT: CS 131 GLN cc_start: 0.9224 (mm110) cc_final: 0.9001 (mm-40) REVERT: CT 128 GLN cc_start: 0.9133 (tp40) cc_final: 0.8764 (tp-100) REVERT: CT 134 LYS cc_start: 0.9400 (OUTLIER) cc_final: 0.9168 (tttt) REVERT: CT 141 MET cc_start: 0.8387 (ttm) cc_final: 0.8066 (tmm) REVERT: CU 15 GLN cc_start: 0.8620 (pp30) cc_final: 0.8000 (pp30) REVERT: CU 25 ASP cc_start: 0.8818 (m-30) cc_final: 0.8528 (m-30) REVERT: CU 154 ASP cc_start: 0.8816 (m-30) cc_final: 0.8545 (m-30) REVERT: CW 5 THR cc_start: 0.9088 (m) cc_final: 0.8647 (p) REVERT: CW 22 GLU cc_start: 0.8625 (mt-10) cc_final: 0.8376 (mt-10) REVERT: CW 23 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9132 (mm) REVERT: CW 105 GLU cc_start: 0.8558 (mm-30) cc_final: 0.8057 (mm-30) REVERT: CX 24 MET cc_start: 0.8328 (mmm) cc_final: 0.7950 (mmm) REVERT: CX 47 ASN cc_start: 0.9289 (p0) cc_final: 0.9054 (p0) REVERT: CX 157 CYS cc_start: 0.9188 (OUTLIER) cc_final: 0.8894 (m) REVERT: CY 24 ASP cc_start: 0.8766 (p0) cc_final: 0.8537 (p0) REVERT: CZ 148 GLU cc_start: 0.8571 (mm-30) cc_final: 0.8308 (mp0) REVERT: DA 10 ASN cc_start: 0.8888 (t0) cc_final: 0.8590 (t0) REVERT: DB 20 ASP cc_start: 0.8866 (p0) cc_final: 0.8608 (p0) REVERT: DB 39 ARG cc_start: 0.8779 (mtm110) cc_final: 0.8501 (ptp-110) REVERT: DB 54 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8708 (mm-30) REVERT: DB 113 LYS cc_start: 0.9301 (ttpp) cc_final: 0.8980 (tmmt) REVERT: DD 52 LYS cc_start: 0.9290 (ttmm) cc_final: 0.9075 (tttm) REVERT: DE 248 ARG cc_start: 0.8699 (tpp-160) cc_final: 0.8481 (mmm160) REVERT: DF 209 LYS cc_start: 0.9329 (mppt) cc_final: 0.9118 (mppt) REVERT: DF 214 ASN cc_start: 0.8618 (t0) cc_final: 0.8244 (t0) REVERT: DF 216 MET cc_start: 0.8831 (mmp) cc_final: 0.8427 (mmm) REVERT: DF 221 MET cc_start: 0.8322 (tpt) cc_final: 0.7907 (tpt) REVERT: DG 5 THR cc_start: 0.9205 (m) cc_final: 0.8929 (m) REVERT: DG 6 LYS cc_start: 0.9442 (mmmt) cc_final: 0.9135 (mmmm) REVERT: DG 14 GLU cc_start: 0.7655 (pt0) cc_final: 0.7343 (pt0) REVERT: DG 22 GLU cc_start: 0.8821 (mp0) cc_final: 0.8155 (mp0) REVERT: DG 104 ILE cc_start: 0.9197 (pt) cc_final: 0.8976 (pp) REVERT: DG 123 ILE cc_start: 0.8334 (OUTLIER) cc_final: 0.7960 (mm) REVERT: DG 160 MET cc_start: 0.8850 (tmm) cc_final: 0.8368 (tmm) REVERT: DH 20 ASP cc_start: 0.8488 (p0) cc_final: 0.8271 (p0) REVERT: DH 31 PHE cc_start: 0.8035 (m-80) cc_final: 0.7609 (m-80) REVERT: DH 82 ILE cc_start: 0.9533 (mm) cc_final: 0.9026 (mm) REVERT: DH 86 ASP cc_start: 0.8847 (m-30) cc_final: 0.8422 (m-30) REVERT: DH 100 ASP cc_start: 0.7983 (t0) cc_final: 0.7646 (t0) REVERT: DH 113 LYS cc_start: 0.9159 (tppp) cc_final: 0.8890 (tppt) REVERT: DI 6 LYS cc_start: 0.9512 (tppp) cc_final: 0.9285 (tppp) REVERT: DI 75 GLU cc_start: 0.8697 (tm-30) cc_final: 0.8325 (tm-30) REVERT: DI 105 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8507 (tp30) REVERT: DI 134 LYS cc_start: 0.9330 (tttm) cc_final: 0.9041 (tttm) REVERT: DI 135 GLU cc_start: 0.8816 (tm-30) cc_final: 0.8535 (tm-30) REVERT: DI 148 GLU cc_start: 0.8895 (tt0) cc_final: 0.8508 (tm-30) REVERT: DI 152 TYR cc_start: 0.9166 (m-80) cc_final: 0.8824 (m-80) REVERT: DI 154 ASP cc_start: 0.9048 (m-30) cc_final: 0.8847 (m-30) REVERT: DJ 2 GLN cc_start: 0.9209 (pt0) cc_final: 0.8405 (pt0) REVERT: DJ 10 ASN cc_start: 0.9459 (m-40) cc_final: 0.9056 (m110) REVERT: DJ 13 ASP cc_start: 0.9065 (t70) cc_final: 0.8814 (t0) REVERT: DJ 24 MET cc_start: 0.9371 (mmp) cc_final: 0.9071 (mmp) REVERT: DJ 25 ASP cc_start: 0.9304 (m-30) cc_final: 0.8930 (m-30) REVERT: DJ 28 LYS cc_start: 0.9528 (mtmm) cc_final: 0.9313 (mtmm) REVERT: DJ 54 GLU cc_start: 0.8499 (tm-30) cc_final: 0.8126 (tm-30) REVERT: DJ 73 TYR cc_start: 0.7425 (t80) cc_final: 0.7018 (t80) REVERT: DJ 100 ASP cc_start: 0.8619 (t70) cc_final: 0.8143 (t0) REVERT: DK 22 GLU cc_start: 0.8525 (mt-10) cc_final: 0.7651 (mt-10) REVERT: DK 24 ASP cc_start: 0.8819 (p0) cc_final: 0.8552 (p0) REVERT: DK 86 ASP cc_start: 0.9156 (t0) cc_final: 0.8898 (p0) REVERT: DK 105 GLU cc_start: 0.8508 (tp30) cc_final: 0.8276 (tp30) REVERT: DK 132 GLU cc_start: 0.8715 (mm-30) cc_final: 0.7112 (mm-30) REVERT: DK 135 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8685 (mt-10) REVERT: DK 160 MET cc_start: 0.8388 (tpp) cc_final: 0.8161 (ttm) REVERT: DL 1 MET cc_start: 0.8610 (OUTLIER) cc_final: 0.7840 (ttp) REVERT: DL 13 ASP cc_start: 0.8470 (t0) cc_final: 0.8162 (t0) REVERT: DL 26 LYS cc_start: 0.9433 (mtmm) cc_final: 0.9073 (mtmm) REVERT: DL 72 MET cc_start: 0.8726 (OUTLIER) cc_final: 0.8521 (tpp) REVERT: DL 154 ASP cc_start: 0.8999 (m-30) cc_final: 0.8707 (m-30) REVERT: DL 155 TYR cc_start: 0.9209 (t80) cc_final: 0.8851 (t80) REVERT: DN 23 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9051 (mm) REVERT: DN 60 GLN cc_start: 0.8658 (mt0) cc_final: 0.8397 (mt0) REVERT: DN 76 GLU cc_start: 0.6155 (OUTLIER) cc_final: 0.5311 (tp30) REVERT: DN 77 MET cc_start: 0.8976 (mmt) cc_final: 0.8421 (mmp) REVERT: DN 100 ASP cc_start: 0.8744 (t70) cc_final: 0.8460 (t70) REVERT: DN 141 MET cc_start: 0.7592 (pp-130) cc_final: 0.7323 (pp-130) REVERT: DO 1 MET cc_start: 0.9117 (ptm) cc_final: 0.8582 (ptt) REVERT: DO 2 GLN cc_start: 0.8719 (pp30) cc_final: 0.8047 (pp30) REVERT: DO 15 GLN cc_start: 0.9358 (mp10) cc_final: 0.8993 (pm20) REVERT: DO 28 LYS cc_start: 0.9400 (mtmm) cc_final: 0.9136 (mtmt) REVERT: DO 54 GLU cc_start: 0.8898 (OUTLIER) cc_final: 0.8632 (mm-30) REVERT: DO 64 ASP cc_start: 0.9004 (p0) cc_final: 0.8526 (p0) REVERT: DO 88 TYR cc_start: 0.8770 (m-80) cc_final: 0.8203 (m-80) REVERT: DO 100 ASP cc_start: 0.8423 (t0) cc_final: 0.7452 (t0) REVERT: DO 106 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7924 (pt0) REVERT: DO 131 GLN cc_start: 0.8696 (mm110) cc_final: 0.8266 (mm110) REVERT: DO 147 LYS cc_start: 0.9236 (ptpp) cc_final: 0.8852 (pttm) REVERT: DP 22 GLU cc_start: 0.8686 (mt-10) cc_final: 0.8179 (mt-10) REVERT: DP 75 GLU cc_start: 0.8494 (pp20) cc_final: 0.8189 (mt-10) REVERT: DP 109 LEU cc_start: 0.9497 (tp) cc_final: 0.9121 (tp) REVERT: DP 145 ASP cc_start: 0.9018 (m-30) cc_final: 0.8657 (p0) REVERT: DQ 15 GLN cc_start: 0.8337 (pp30) cc_final: 0.7746 (pp30) REVERT: DQ 17 LYS cc_start: 0.8781 (mtpt) cc_final: 0.8450 (mtmm) REVERT: DQ 25 ASP cc_start: 0.8967 (m-30) cc_final: 0.8745 (m-30) REVERT: DQ 28 LYS cc_start: 0.9309 (mtmm) cc_final: 0.9059 (mtmm) REVERT: DQ 51 ILE cc_start: 0.9653 (OUTLIER) cc_final: 0.9432 (mp) REVERT: DQ 106 GLU cc_start: 0.8862 (tm-30) cc_final: 0.8544 (tm-30) REVERT: DQ 149 MET cc_start: 0.9513 (mmm) cc_final: 0.9291 (mmm) REVERT: DQ 154 ASP cc_start: 0.8650 (m-30) cc_final: 0.8217 (p0) REVERT: DR 52 LYS cc_start: 0.9117 (mmtp) cc_final: 0.8863 (mmmm) REVERT: DR 86 ASP cc_start: 0.8699 (t70) cc_final: 0.8347 (t0) REVERT: DR 105 GLU cc_start: 0.8461 (tm-30) cc_final: 0.8108 (tm-30) REVERT: DR 134 LYS cc_start: 0.9180 (ttpp) cc_final: 0.8889 (ttpp) REVERT: DR 135 GLU cc_start: 0.8610 (tp30) cc_final: 0.8317 (tm-30) REVERT: DR 154 ASP cc_start: 0.9119 (m-30) cc_final: 0.8667 (m-30) REVERT: DS 113 LYS cc_start: 0.9036 (tppp) cc_final: 0.8730 (tppp) REVERT: DS 117 ASN cc_start: 0.9195 (m-40) cc_final: 0.8965 (m-40) REVERT: DS 131 GLN cc_start: 0.8952 (mm-40) cc_final: 0.8646 (mm110) REVERT: DV 238 GLN cc_start: 0.8859 (tp40) cc_final: 0.8466 (mm110) REVERT: DW 207 GLU cc_start: 0.8554 (pm20) cc_final: 0.8215 (pm20) REVERT: DW 209 LYS cc_start: 0.8914 (mmmt) cc_final: 0.8485 (mmmt) REVERT: DW 241 ASN cc_start: 0.8797 (p0) cc_final: 0.8477 (p0) outliers start: 584 outliers final: 253 residues processed: 3763 average time/residue: 1.7101 time to fit residues: 8934.0714 Evaluate side-chains 3631 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 3309 time to evaluate : 7.953 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 18 LEU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 66 VAL Chi-restraints excluded: chain AA residue 89 LEU Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AA residue 104 ILE Chi-restraints excluded: chain AA residue 135 GLU Chi-restraints excluded: chain AA residue 160 MET Chi-restraints excluded: chain AB residue 64 ASP Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AC residue 91 LEU Chi-restraints excluded: chain AC residue 102 THR Chi-restraints excluded: chain AD residue 6 THR Chi-restraints excluded: chain AD residue 45 SER Chi-restraints excluded: chain AD residue 105 ASP Chi-restraints excluded: chain AD residue 119 LEU Chi-restraints excluded: chain AD residue 127 VAL Chi-restraints excluded: chain AD residue 149 MET Chi-restraints excluded: chain AD residue 160 LEU Chi-restraints excluded: chain AE residue 27 GLN Chi-restraints excluded: chain AE residue 31 THR Chi-restraints excluded: chain AE residue 53 GLN Chi-restraints excluded: chain AE residue 88 TYR Chi-restraints excluded: chain AE residue 101 LYS Chi-restraints excluded: chain AE residue 115 MET Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 39 ARG Chi-restraints excluded: chain AF residue 58 LYS Chi-restraints excluded: chain AF residue 66 THR Chi-restraints excluded: chain AF residue 72 MET Chi-restraints excluded: chain AF residue 93 THR Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AI residue 144 ASP Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AL residue 106 GLU Chi-restraints excluded: chain AL residue 135 GLU Chi-restraints excluded: chain AN residue 8 ILE Chi-restraints excluded: chain AN residue 41 GLU Chi-restraints excluded: chain AN residue 89 LEU Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 133 ILE Chi-restraints excluded: chain AP residue 9 VAL Chi-restraints excluded: chain AP residue 10 ASN Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 135 GLU Chi-restraints excluded: chain AQ residue 1 MET Chi-restraints excluded: chain AQ residue 47 ASN Chi-restraints excluded: chain AQ residue 137 THR Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 53 LYS Chi-restraints excluded: chain AU residue 72 MET Chi-restraints excluded: chain AU residue 93 THR Chi-restraints excluded: chain AU residue 106 GLU Chi-restraints excluded: chain AU residue 131 GLN Chi-restraints excluded: chain AU residue 149 MET Chi-restraints excluded: chain AU residue 161 SER Chi-restraints excluded: chain AV residue 8 ILE Chi-restraints excluded: chain AV residue 121 THR Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 15 GLN Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 72 MET Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AX residue 100 ASP Chi-restraints excluded: chain AX residue 134 LYS Chi-restraints excluded: chain AY residue 156 ILE Chi-restraints excluded: chain AZ residue 14 GLU Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain AZ residue 78 THR Chi-restraints excluded: chain AZ residue 115 MET Chi-restraints excluded: chain AZ residue 118 SER Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 53 VAL Chi-restraints excluded: chain BA residue 66 LEU Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 154 ARG Chi-restraints excluded: chain BD residue 479 ASP Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 530 THR Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 605 MET Chi-restraints excluded: chain BD residue 649 PHE Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 705 GLU Chi-restraints excluded: chain BD residue 789 LYS Chi-restraints excluded: chain BD residue 831 LEU Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BF residue 225 ILE Chi-restraints excluded: chain BF residue 239 ASN Chi-restraints excluded: chain BH residue 36 ARG Chi-restraints excluded: chain BH residue 37 LEU Chi-restraints excluded: chain BH residue 47 ARG Chi-restraints excluded: chain BH residue 75 GLU Chi-restraints excluded: chain BH residue 102 THR Chi-restraints excluded: chain BH residue 119 LEU Chi-restraints excluded: chain BI residue 72 MET Chi-restraints excluded: chain BI residue 77 ARG Chi-restraints excluded: chain BI residue 133 ILE Chi-restraints excluded: chain BI residue 149 MET Chi-restraints excluded: chain BJ residue 49 THR Chi-restraints excluded: chain BJ residue 58 LEU Chi-restraints excluded: chain BJ residue 64 ASP Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BJ residue 124 GLU Chi-restraints excluded: chain BK residue 3 ASP Chi-restraints excluded: chain BK residue 67 ARG Chi-restraints excluded: chain BK residue 151 VAL Chi-restraints excluded: chain BK residue 160 LEU Chi-restraints excluded: chain BL residue 3 VAL Chi-restraints excluded: chain BL residue 20 SER Chi-restraints excluded: chain BL residue 42 THR Chi-restraints excluded: chain BL residue 85 TYR Chi-restraints excluded: chain BL residue 109 LEU Chi-restraints excluded: chain BL residue 154 ASP Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 9 ILE Chi-restraints excluded: chain BM residue 25 ASP Chi-restraints excluded: chain BM residue 42 SER Chi-restraints excluded: chain BM residue 66 THR Chi-restraints excluded: chain BM residue 74 THR Chi-restraints excluded: chain BM residue 96 MET Chi-restraints excluded: chain BM residue 119 LEU Chi-restraints excluded: chain BO residue 39 ILE Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 65 ILE Chi-restraints excluded: chain BO residue 97 VAL Chi-restraints excluded: chain BO residue 132 GLU Chi-restraints excluded: chain BO residue 135 GLU Chi-restraints excluded: chain BP residue 15 GLN Chi-restraints excluded: chain BP residue 36 LEU Chi-restraints excluded: chain BP residue 39 ARG Chi-restraints excluded: chain BP residue 134 LYS Chi-restraints excluded: chain BQ residue 9 VAL Chi-restraints excluded: chain BQ residue 97 VAL Chi-restraints excluded: chain BR residue 5 VAL Chi-restraints excluded: chain BR residue 50 THR Chi-restraints excluded: chain BR residue 144 ASP Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BS residue 3 ASP Chi-restraints excluded: chain BS residue 5 ILE Chi-restraints excluded: chain BS residue 9 ILE Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BU residue 61 LYS Chi-restraints excluded: chain BU residue 77 MET Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BV residue 144 ASP Chi-restraints excluded: chain BW residue 134 LYS Chi-restraints excluded: chain BW residue 135 GLU Chi-restraints excluded: chain BW residue 145 ASP Chi-restraints excluded: chain BX residue 1 MET Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BX residue 64 ASP Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 130 VAL Chi-restraints excluded: chain BY residue 140 LEU Chi-restraints excluded: chain BZ residue 64 ASP Chi-restraints excluded: chain BZ residue 123 ILE Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain BZ residue 147 LYS Chi-restraints excluded: chain CB residue 23 LEU Chi-restraints excluded: chain CB residue 41 GLU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CB residue 124 GLU Chi-restraints excluded: chain CB residue 126 VAL Chi-restraints excluded: chain CC residue 1 MET Chi-restraints excluded: chain CC residue 15 GLN Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CD residue 89 LEU Chi-restraints excluded: chain CD residue 145 ASP Chi-restraints excluded: chain CE residue 15 GLN Chi-restraints excluded: chain CE residue 25 ASP Chi-restraints excluded: chain CE residue 28 LYS Chi-restraints excluded: chain CE residue 58 LYS Chi-restraints excluded: chain CF residue 6 LYS Chi-restraints excluded: chain CF residue 49 THR Chi-restraints excluded: chain CF residue 102 THR Chi-restraints excluded: chain CG residue 50 THR Chi-restraints excluded: chain CG residue 126 THR Chi-restraints excluded: chain CG residue 135 GLU Chi-restraints excluded: chain CG residue 161 SER Chi-restraints excluded: chain CI residue 49 LYS Chi-restraints excluded: chain CI residue 57 THR Chi-restraints excluded: chain CJ residue 31 VAL Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 55 GLU Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 185 VAL Chi-restraints excluded: chain CL residue 202 MET Chi-restraints excluded: chain CL residue 212 ASN Chi-restraints excluded: chain CL residue 228 LEU Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 726 LEU Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CL residue 894 VAL Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 232 ILE Chi-restraints excluded: chain CN residue 245 SER Chi-restraints excluded: chain CO residue 97 ASN Chi-restraints excluded: chain CP residue 9 VAL Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 41 GLU Chi-restraints excluded: chain CP residue 49 THR Chi-restraints excluded: chain CP residue 145 ASP Chi-restraints excluded: chain CQ residue 110 ASN Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 78 THR Chi-restraints excluded: chain CS residue 5 ILE Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 58 LEU Chi-restraints excluded: chain CT residue 134 LYS Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CU residue 106 GLU Chi-restraints excluded: chain CU residue 126 THR Chi-restraints excluded: chain CW residue 9 VAL Chi-restraints excluded: chain CW residue 23 LEU Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 86 ASP Chi-restraints excluded: chain CW residue 87 TYR Chi-restraints excluded: chain CX residue 5 ILE Chi-restraints excluded: chain CX residue 9 ILE Chi-restraints excluded: chain CX residue 126 THR Chi-restraints excluded: chain CX residue 140 LEU Chi-restraints excluded: chain CX residue 144 ASP Chi-restraints excluded: chain CX residue 151 VAL Chi-restraints excluded: chain CX residue 157 CYS Chi-restraints excluded: chain CY residue 49 THR Chi-restraints excluded: chain CY residue 100 ASP Chi-restraints excluded: chain CY residue 129 SER Chi-restraints excluded: chain CY residue 144 ASP Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 126 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain CZ residue 137 THR Chi-restraints excluded: chain DA residue 77 MET Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 63 SER Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 196 TRP Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DF residue 196 TRP Chi-restraints excluded: chain DF residue 204 ILE Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 123 ILE Chi-restraints excluded: chain DH residue 54 GLU Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 17 TYR Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DJ residue 161 SER Chi-restraints excluded: chain DK residue 97 VAL Chi-restraints excluded: chain DK residue 118 SER Chi-restraints excluded: chain DK residue 134 LYS Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 1 MET Chi-restraints excluded: chain DL residue 72 MET Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DN residue 23 LEU Chi-restraints excluded: chain DN residue 49 THR Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DN residue 160 MET Chi-restraints excluded: chain DN residue 161 SER Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 52 VAL Chi-restraints excluded: chain DO residue 53 LYS Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 96 MET Chi-restraints excluded: chain DO residue 106 GLU Chi-restraints excluded: chain DO residue 126 THR Chi-restraints excluded: chain DO residue 133 ILE Chi-restraints excluded: chain DO residue 156 ILE Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 60 GLN Chi-restraints excluded: chain DP residue 85 MET Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 102 THR Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DQ residue 51 ILE Chi-restraints excluded: chain DQ residue 105 ASP Chi-restraints excluded: chain DQ residue 112 LEU Chi-restraints excluded: chain DQ residue 144 ASP Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DS residue 144 ASP Chi-restraints excluded: chain DU residue 12 SER Chi-restraints excluded: chain DU residue 14 THR Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 44 MET Chi-restraints excluded: chain DU residue 53 VAL Chi-restraints excluded: chain DV residue 200 VAL Chi-restraints excluded: chain DV residue 217 ASN Chi-restraints excluded: chain DV residue 239 ASN Chi-restraints excluded: chain DW residue 200 VAL Chi-restraints excluded: chain DW residue 219 LEU Chi-restraints excluded: chain DW residue 239 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 442 optimal weight: 3.9990 chunk 1185 optimal weight: 7.9990 chunk 260 optimal weight: 6.9990 chunk 772 optimal weight: 10.0000 chunk 324 optimal weight: 8.9990 chunk 1317 optimal weight: 5.9990 chunk 1093 optimal weight: 5.9990 chunk 610 optimal weight: 1.9990 chunk 109 optimal weight: 5.9990 chunk 435 optimal weight: 10.0000 chunk 691 optimal weight: 2.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AD 117 ASN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 147 ASN ** AF 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 110 ASN ** AL 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 47 ASN ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN ** AU 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 2 GLN ** AY 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 53 GLN ** BA 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 63 ASN ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 128 GLN ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 10 GLN BL 14 GLN BL 35 GLN ** BL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 128 GLN CC 2 GLN CC 10 ASN ** CC 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 696 GLN ** CN 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CU 128 GLN CW 10 ASN ** CX 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CX 128 GLN CZ 15 GLN ** DJ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DO 117 ASN DP 10 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8749 moved from start: 0.3475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 109592 Z= 0.287 Angle : 0.771 14.722 148508 Z= 0.379 Chirality : 0.043 0.316 16682 Planarity : 0.004 0.067 19044 Dihedral : 8.353 87.683 18607 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 19.12 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.59 % Favored : 97.39 % Rotamer: Outliers : 4.83 % Allowed : 29.94 % Favored : 65.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.32 (0.07), residues: 13580 helix: 1.37 (0.05), residues: 10428 sheet: 0.01 (0.57), residues: 94 loop : -0.67 (0.11), residues: 3058 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPBL 87 HIS 0.003 0.001 HISBD 596 PHE 0.032 0.001 PHEBJ 29 TYR 0.057 0.002 TYRDL 88 ARG 0.015 0.001 ARGDD 59 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4089 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 532 poor density : 3557 time to evaluate : 8.921 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 27 LYS cc_start: 0.9400 (mtpp) cc_final: 0.8896 (mttp) REVERT: AA 57 ARG cc_start: 0.8400 (mmm160) cc_final: 0.8075 (mmm160) REVERT: AA 80 THR cc_start: 0.8127 (p) cc_final: 0.7743 (t) REVERT: AA 114 GLU cc_start: 0.9260 (mp0) cc_final: 0.8930 (mp0) REVERT: AA 132 GLU cc_start: 0.9172 (mm-30) cc_final: 0.8912 (mm-30) REVERT: AA 160 MET cc_start: 0.8063 (OUTLIER) cc_final: 0.7284 (tmt) REVERT: AB 1 MET cc_start: 0.6597 (pmt) cc_final: 0.6392 (pmt) REVERT: AB 3 ASP cc_start: 0.8233 (p0) cc_final: 0.7229 (p0) REVERT: AB 13 ASP cc_start: 0.9105 (t70) cc_final: 0.8727 (t70) REVERT: AB 39 ARG cc_start: 0.9277 (ttp80) cc_final: 0.8964 (ptp-110) REVERT: AB 75 THR cc_start: 0.9111 (p) cc_final: 0.8881 (t) REVERT: AB 84 ASP cc_start: 0.8211 (m-30) cc_final: 0.7924 (m-30) REVERT: AB 100 ASP cc_start: 0.8000 (m-30) cc_final: 0.7296 (m-30) REVERT: AB 117 ASN cc_start: 0.9455 (m110) cc_final: 0.9095 (m110) REVERT: AB 123 ILE cc_start: 0.8688 (mp) cc_final: 0.8380 (OUTLIER) REVERT: AB 131 GLN cc_start: 0.9219 (mm-40) cc_final: 0.8668 (mm-40) REVERT: AB 148 GLU cc_start: 0.8846 (tt0) cc_final: 0.8489 (mt-10) REVERT: AB 154 ASP cc_start: 0.9186 (m-30) cc_final: 0.8794 (p0) REVERT: AB 160 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8871 (tm) REVERT: AC 85 MET cc_start: 0.9329 (mmm) cc_final: 0.8831 (mmm) REVERT: AC 106 GLU cc_start: 0.8773 (tp30) cc_final: 0.8154 (tp30) REVERT: AC 107 ILE cc_start: 0.8578 (mp) cc_final: 0.8266 (mp) REVERT: AC 128 GLN cc_start: 0.9276 (tp40) cc_final: 0.8975 (tp-100) REVERT: AD 2 GLN cc_start: 0.8315 (pm20) cc_final: 0.7963 (pm20) REVERT: AD 10 ASN cc_start: 0.9467 (m110) cc_final: 0.9081 (m110) REVERT: AD 17 LYS cc_start: 0.9012 (ptmt) cc_final: 0.8684 (mtmm) REVERT: AD 47 ASN cc_start: 0.9058 (m110) cc_final: 0.8713 (m110) REVERT: AD 77 ARG cc_start: 0.8291 (ptp90) cc_final: 0.7710 (ptp-110) REVERT: AD 117 ASN cc_start: 0.9060 (m110) cc_final: 0.8771 (m-40) REVERT: AD 128 GLN cc_start: 0.9507 (mt0) cc_final: 0.9098 (mm110) REVERT: AD 134 LYS cc_start: 0.8934 (tttt) cc_final: 0.8682 (tttt) REVERT: AD 135 GLU cc_start: 0.8899 (pp20) cc_final: 0.8648 (pp20) REVERT: AD 154 ASP cc_start: 0.9092 (m-30) cc_final: 0.8774 (m-30) REVERT: AE 15 LEU cc_start: 0.9563 (mp) cc_final: 0.9361 (mm) REVERT: AE 17 TYR cc_start: 0.8353 (m-80) cc_final: 0.7940 (m-80) REVERT: AE 38 ARG cc_start: 0.9147 (mtm110) cc_final: 0.8914 (mtm110) REVERT: AE 41 GLU cc_start: 0.8821 (pt0) cc_final: 0.8294 (pp20) REVERT: AE 46 ASN cc_start: 0.8994 (t0) cc_final: 0.8687 (t0) REVERT: AE 49 LYS cc_start: 0.8719 (pttm) cc_final: 0.8502 (pttm) REVERT: AE 53 GLN cc_start: 0.8871 (OUTLIER) cc_final: 0.8653 (pm20) REVERT: AE 61 LYS cc_start: 0.9652 (tttp) cc_final: 0.9301 (tttt) REVERT: AE 88 TYR cc_start: 0.9067 (OUTLIER) cc_final: 0.8768 (m-10) REVERT: AE 101 LYS cc_start: 0.9035 (OUTLIER) cc_final: 0.8726 (pttm) REVERT: AE 148 GLU cc_start: 0.9121 (tp30) cc_final: 0.8855 (tp30) REVERT: AF 1 MET cc_start: 0.8693 (pp-130) cc_final: 0.8414 (ppp) REVERT: AF 10 ASN cc_start: 0.9227 (m-40) cc_final: 0.8890 (m110) REVERT: AF 39 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.7802 (tmm160) REVERT: AF 67 ARG cc_start: 0.9111 (ptp-110) cc_final: 0.8820 (ptp-110) REVERT: AF 72 MET cc_start: 0.8662 (OUTLIER) cc_final: 0.7456 (tmm) REVERT: AF 86 ASP cc_start: 0.9234 (m-30) cc_final: 0.8988 (m-30) REVERT: AF 100 ASP cc_start: 0.8381 (t0) cc_final: 0.7877 (t0) REVERT: AF 117 ASN cc_start: 0.9025 (m110) cc_final: 0.8598 (m-40) REVERT: AH 73 TYR cc_start: 0.9184 (t80) cc_final: 0.8873 (t80) REVERT: AH 100 ASP cc_start: 0.8568 (t0) cc_final: 0.8056 (t0) REVERT: AH 132 GLU cc_start: 0.8553 (OUTLIER) cc_final: 0.8258 (tt0) REVERT: AH 134 LYS cc_start: 0.9066 (ptmt) cc_final: 0.8847 (ptmm) REVERT: AH 135 GLU cc_start: 0.9097 (mm-30) cc_final: 0.8820 (mm-30) REVERT: AI 10 ASN cc_start: 0.9401 (m-40) cc_final: 0.9109 (m-40) REVERT: AI 47 ASN cc_start: 0.9236 (m110) cc_final: 0.8898 (m110) REVERT: AI 54 GLU cc_start: 0.8483 (OUTLIER) cc_final: 0.8178 (mp0) REVERT: AI 82 ILE cc_start: 0.9454 (mm) cc_final: 0.8893 (mm) REVERT: AI 86 ASP cc_start: 0.8842 (m-30) cc_final: 0.8631 (m-30) REVERT: AI 96 MET cc_start: 0.9073 (ttp) cc_final: 0.8837 (tmm) REVERT: AI 149 MET cc_start: 0.9540 (tpt) cc_final: 0.9120 (tpt) REVERT: AJ 73 TYR cc_start: 0.9282 (t80) cc_final: 0.8957 (t80) REVERT: AJ 105 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.8087 (tt0) REVERT: AK 1 MET cc_start: 0.8886 (tmm) cc_final: 0.8535 (ttp) REVERT: AK 101 ASP cc_start: 0.8597 (t70) cc_final: 0.8359 (t70) REVERT: AK 139 GLU cc_start: 0.8881 (OUTLIER) cc_final: 0.8576 (mm-30) REVERT: AK 158 ASP cc_start: 0.8948 (m-30) cc_final: 0.8732 (m-30) REVERT: AL 26 LYS cc_start: 0.9543 (mtpp) cc_final: 0.9197 (mtpm) REVERT: AL 27 LEU cc_start: 0.9792 (mt) cc_final: 0.9532 (mt) REVERT: AL 100 ASP cc_start: 0.8386 (t0) cc_final: 0.8039 (t0) REVERT: AL 135 GLU cc_start: 0.8857 (OUTLIER) cc_final: 0.8289 (mp0) REVERT: AN 76 GLU cc_start: 0.8569 (OUTLIER) cc_final: 0.8277 (mt-10) REVERT: AN 89 LEU cc_start: 0.9546 (OUTLIER) cc_final: 0.9342 (tm) REVERT: AN 100 ASP cc_start: 0.8194 (t70) cc_final: 0.7747 (t70) REVERT: AN 154 ASP cc_start: 0.9117 (m-30) cc_final: 0.8825 (m-30) REVERT: AO 154 ASP cc_start: 0.8680 (m-30) cc_final: 0.8354 (m-30) REVERT: AQ 1 MET cc_start: 0.8667 (OUTLIER) cc_final: 0.8432 (ppp) REVERT: AR 6 LYS cc_start: 0.9217 (ttmm) cc_final: 0.8857 (ttmm) REVERT: AR 10 ASN cc_start: 0.9080 (m-40) cc_final: 0.8819 (m-40) REVERT: AR 60 GLN cc_start: 0.9138 (mm110) cc_final: 0.8769 (mm110) REVERT: AR 73 TYR cc_start: 0.9255 (t80) cc_final: 0.8997 (t80) REVERT: AR 100 ASP cc_start: 0.8362 (t70) cc_final: 0.7832 (t70) REVERT: AS 24 MET cc_start: 0.9449 (tpp) cc_final: 0.8911 (mpp) REVERT: AS 39 ARG cc_start: 0.8808 (mtm110) cc_final: 0.8576 (ptp-110) REVERT: AS 87 TYR cc_start: 0.9091 (m-80) cc_final: 0.8818 (m-80) REVERT: AU 10 ASN cc_start: 0.9701 (m110) cc_final: 0.9410 (m-40) REVERT: AU 39 ARG cc_start: 0.8673 (ttp-110) cc_final: 0.8367 (mtp-110) REVERT: AU 71 ASN cc_start: 0.8358 (t0) cc_final: 0.7771 (t0) REVERT: AU 72 MET cc_start: 0.9351 (OUTLIER) cc_final: 0.8983 (tmm) REVERT: AU 83 ARG cc_start: 0.8859 (ttp-170) cc_final: 0.8612 (ttp-170) REVERT: AU 100 ASP cc_start: 0.7872 (t0) cc_final: 0.7539 (t0) REVERT: AU 106 GLU cc_start: 0.8788 (OUTLIER) cc_final: 0.8303 (tm-30) REVERT: AU 115 THR cc_start: 0.8800 (OUTLIER) cc_final: 0.8523 (p) REVERT: AU 128 GLN cc_start: 0.9111 (mp10) cc_final: 0.8800 (mm-40) REVERT: AU 131 GLN cc_start: 0.8987 (OUTLIER) cc_final: 0.8778 (pm20) REVERT: AU 147 LYS cc_start: 0.9512 (tptp) cc_final: 0.9277 (tppt) REVERT: AV 10 ASN cc_start: 0.9036 (m110) cc_final: 0.8816 (m-40) REVERT: AV 14 GLU cc_start: 0.8801 (tm-30) cc_final: 0.8576 (tm-30) REVERT: AV 56 ASP cc_start: 0.9038 (m-30) cc_final: 0.8775 (p0) REVERT: AV 100 ASP cc_start: 0.7203 (t0) cc_final: 0.6887 (t0) REVERT: AV 109 LEU cc_start: 0.8828 (mm) cc_final: 0.8606 (mm) REVERT: AW 2 GLN cc_start: 0.8529 (OUTLIER) cc_final: 0.7829 (tm-30) REVERT: AW 47 ASN cc_start: 0.9193 (m110) cc_final: 0.8888 (p0) REVERT: AW 54 GLU cc_start: 0.8717 (OUTLIER) cc_final: 0.8386 (pp20) REVERT: AW 71 ASN cc_start: 0.8190 (OUTLIER) cc_final: 0.7770 (t0) REVERT: AW 72 MET cc_start: 0.8998 (OUTLIER) cc_final: 0.8668 (mmm) REVERT: AW 83 ARG cc_start: 0.8569 (ttp-110) cc_final: 0.8319 (ttp80) REVERT: AX 102 THR cc_start: 0.8496 (p) cc_final: 0.7922 (p) REVERT: AX 105 GLU cc_start: 0.9070 (tm-30) cc_final: 0.8337 (pp20) REVERT: AX 128 GLN cc_start: 0.8765 (mm-40) cc_final: 0.8386 (tp-100) REVERT: AX 134 LYS cc_start: 0.8378 (OUTLIER) cc_final: 0.8172 (ttmm) REVERT: AY 2 GLN cc_start: 0.8717 (pt0) cc_final: 0.8360 (pt0) REVERT: AY 58 LYS cc_start: 0.9191 (ptmt) cc_final: 0.8920 (ptmm) REVERT: AY 67 ARG cc_start: 0.8944 (mtm-85) cc_final: 0.8506 (mtm-85) REVERT: AY 71 ASN cc_start: 0.8454 (t0) cc_final: 0.8069 (t0) REVERT: AY 82 ILE cc_start: 0.9295 (mm) cc_final: 0.8980 (mm) REVERT: AY 86 ASP cc_start: 0.9045 (m-30) cc_final: 0.8711 (m-30) REVERT: AY 100 ASP cc_start: 0.8389 (t0) cc_final: 0.7870 (t0) REVERT: AY 117 ASN cc_start: 0.9199 (m-40) cc_final: 0.8848 (m-40) REVERT: AY 131 GLN cc_start: 0.9307 (mm-40) cc_final: 0.8940 (mm-40) REVERT: AY 137 THR cc_start: 0.9545 (m) cc_final: 0.9259 (p) REVERT: AY 144 ASP cc_start: 0.9383 (t0) cc_final: 0.9085 (p0) REVERT: AY 147 LYS cc_start: 0.9392 (ptpp) cc_final: 0.9153 (ptpp) REVERT: AY 148 GLU cc_start: 0.9065 (mp0) cc_final: 0.8697 (pm20) REVERT: AZ 22 GLU cc_start: 0.8804 (mt-10) cc_final: 0.8266 (mp0) REVERT: AZ 102 THR cc_start: 0.9181 (m) cc_final: 0.8932 (p) REVERT: AZ 106 GLU cc_start: 0.9098 (tm-30) cc_final: 0.8750 (tm-30) REVERT: AZ 107 ILE cc_start: 0.8803 (mm) cc_final: 0.8148 (mp) REVERT: BA 2 ARG cc_start: 0.7788 (OUTLIER) cc_final: 0.6803 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9154 (tpp80) cc_final: 0.8786 (tpp80) REVERT: BA 29 LYS cc_start: 0.8323 (tptt) cc_final: 0.7781 (tptt) REVERT: BA 39 GLU cc_start: 0.9304 (tp30) cc_final: 0.8738 (tp30) REVERT: BA 46 MET cc_start: 0.8825 (mmt) cc_final: 0.8539 (mmm) REVERT: BA 54 GLU cc_start: 0.9094 (pt0) cc_final: 0.8733 (pm20) REVERT: BA 66 LEU cc_start: 0.7843 (OUTLIER) cc_final: 0.7388 (mm) REVERT: BB 1 MET cc_start: 0.8289 (ptm) cc_final: 0.7658 (ptm) REVERT: BB 4 PHE cc_start: 0.8296 (m-80) cc_final: 0.7994 (m-80) REVERT: BB 37 PHE cc_start: 0.8644 (t80) cc_final: 0.8332 (t80) REVERT: BB 52 LYS cc_start: 0.7613 (tptp) cc_final: 0.7293 (tptp) REVERT: BD 203 ARG cc_start: 0.8994 (ttp-110) cc_final: 0.8168 (ttp-110) REVERT: BD 331 LYS cc_start: 0.9354 (OUTLIER) cc_final: 0.9121 (tmmm) REVERT: BD 392 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7532 (mm-30) REVERT: BD 530 THR cc_start: 0.7477 (OUTLIER) cc_final: 0.7226 (p) REVERT: BD 643 LYS cc_start: 0.9259 (tppp) cc_final: 0.9001 (tppp) REVERT: BD 657 GLU cc_start: 0.8170 (tt0) cc_final: 0.7962 (tt0) REVERT: BD 705 GLU cc_start: 0.7463 (OUTLIER) cc_final: 0.7000 (pp20) REVERT: BD 706 ILE cc_start: 0.8497 (mm) cc_final: 0.8238 (mm) REVERT: BD 789 LYS cc_start: 0.9320 (OUTLIER) cc_final: 0.8945 (mttm) REVERT: BF 198 ASN cc_start: 0.8952 (p0) cc_final: 0.8748 (p0) REVERT: BF 202 ARG cc_start: 0.9304 (ttp-110) cc_final: 0.8944 (ttp-110) REVERT: BG 115 ARG cc_start: 0.8529 (mtm-85) cc_final: 0.8317 (mtm-85) REVERT: BG 116 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8425 (mm-40) REVERT: BH 38 ARG cc_start: 0.9137 (ppp-140) cc_final: 0.8639 (ppt170) REVERT: BH 59 PHE cc_start: 0.9220 (m-10) cc_final: 0.8621 (m-80) REVERT: BH 77 MET cc_start: 0.8460 (mmp) cc_final: 0.8133 (tpp) REVERT: BH 113 ARG cc_start: 0.8867 (mpt-90) cc_final: 0.8598 (mpt-90) REVERT: BH 131 ARG cc_start: 0.9195 (ptp-110) cc_final: 0.8711 (mtm110) REVERT: BH 141 MET cc_start: 0.6029 (tpp) cc_final: 0.5339 (tpp) REVERT: BI 3 ASP cc_start: 0.8146 (p0) cc_final: 0.6901 (p0) REVERT: BI 10 ASN cc_start: 0.8219 (t0) cc_final: 0.7722 (t0) REVERT: BI 13 ASP cc_start: 0.8999 (m-30) cc_final: 0.8469 (t0) REVERT: BI 37 ARG cc_start: 0.8817 (tpp-160) cc_final: 0.8408 (mmt90) REVERT: BI 71 ASN cc_start: 0.7745 (t0) cc_final: 0.6823 (t0) REVERT: BI 77 ARG cc_start: 0.9139 (OUTLIER) cc_final: 0.8721 (tpp80) REVERT: BI 96 MET cc_start: 0.8839 (tmm) cc_final: 0.8603 (tmm) REVERT: BI 131 GLN cc_start: 0.9217 (mm110) cc_final: 0.8794 (mm110) REVERT: BI 149 MET cc_start: 0.9143 (tpt) cc_final: 0.8936 (tpp) REVERT: BJ 85 MET cc_start: 0.9148 (OUTLIER) cc_final: 0.8909 (mpp) REVERT: BJ 124 GLU cc_start: 0.8640 (OUTLIER) cc_final: 0.8062 (pm20) REVERT: BK 2 GLN cc_start: 0.8638 (mp10) cc_final: 0.7814 (mt0) REVERT: BK 24 MET cc_start: 0.8586 (mmt) cc_final: 0.8131 (tpt) REVERT: BK 71 ASN cc_start: 0.7648 (t0) cc_final: 0.7265 (t0) REVERT: BK 78 TYR cc_start: 0.8571 (t80) cc_final: 0.7872 (t80) REVERT: BK 154 ASP cc_start: 0.9474 (m-30) cc_final: 0.9244 (m-30) REVERT: BL 6 GLN cc_start: 0.8220 (pt0) cc_final: 0.7831 (pt0) REVERT: BL 38 ARG cc_start: 0.9219 (ttp-110) cc_final: 0.8959 (ttp-110) REVERT: BL 53 GLN cc_start: 0.9136 (tp-100) cc_final: 0.8307 (tp-100) REVERT: BL 57 GLN cc_start: 0.9186 (tp-100) cc_final: 0.8585 (mp10) REVERT: BL 62 HIS cc_start: 0.9007 (m170) cc_final: 0.8618 (m170) REVERT: BL 83 ARG cc_start: 0.8724 (tmm-80) cc_final: 0.8285 (tmm-80) REVERT: BL 94 TYR cc_start: 0.8328 (m-80) cc_final: 0.8062 (m-80) REVERT: BL 109 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8587 (mm) REVERT: BL 154 ASP cc_start: 0.9247 (OUTLIER) cc_final: 0.9021 (t0) REVERT: BM 9 ILE cc_start: 0.9147 (OUTLIER) cc_final: 0.8809 (tp) REVERT: BM 72 MET cc_start: 0.8603 (tpp) cc_final: 0.8268 (tpp) REVERT: BM 78 TYR cc_start: 0.9154 (t80) cc_final: 0.8840 (t80) REVERT: BM 84 ASP cc_start: 0.9103 (m-30) cc_final: 0.8780 (m-30) REVERT: BM 86 ASP cc_start: 0.9246 (m-30) cc_final: 0.9015 (m-30) REVERT: BM 97 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9239 (tt) REVERT: BM 100 ASP cc_start: 0.8661 (t0) cc_final: 0.8289 (t0) REVERT: BM 117 ASN cc_start: 0.9244 (m-40) cc_final: 0.8926 (m-40) REVERT: BM 128 GLN cc_start: 0.8556 (pp30) cc_final: 0.8194 (pp30) REVERT: BM 154 ASP cc_start: 0.9207 (m-30) cc_final: 0.8939 (m-30) REVERT: BO 61 LYS cc_start: 0.9193 (mppt) cc_final: 0.8886 (mtmm) REVERT: BO 65 ILE cc_start: 0.9061 (OUTLIER) cc_final: 0.8856 (pt) REVERT: BO 77 MET cc_start: 0.8741 (mpm) cc_final: 0.8405 (mmm) REVERT: BO 105 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8457 (tp30) REVERT: BO 128 GLN cc_start: 0.8960 (tp-100) cc_final: 0.8306 (tp-100) REVERT: BP 17 LYS cc_start: 0.9324 (ptpp) cc_final: 0.9072 (ptpp) REVERT: BP 20 ASP cc_start: 0.8923 (p0) cc_final: 0.8615 (p0) REVERT: BP 36 LEU cc_start: 0.9485 (OUTLIER) cc_final: 0.9026 (mm) REVERT: BP 39 ARG cc_start: 0.8777 (OUTLIER) cc_final: 0.8488 (ptp90) REVERT: BP 135 GLU cc_start: 0.8276 (mp0) cc_final: 0.8047 (mp0) REVERT: BQ 27 LYS cc_start: 0.9067 (ptpp) cc_final: 0.8715 (ptpp) REVERT: BQ 88 TYR cc_start: 0.9179 (m-80) cc_final: 0.8903 (m-80) REVERT: BR 13 ASP cc_start: 0.9078 (t70) cc_final: 0.8770 (t0) REVERT: BR 43 MET cc_start: 0.8693 (tmt) cc_final: 0.8336 (tmt) REVERT: BR 143 GLU cc_start: 0.8746 (tp30) cc_final: 0.8525 (tm-30) REVERT: BS 1 MET cc_start: 0.8718 (ptm) cc_final: 0.8264 (ptm) REVERT: BS 5 ILE cc_start: 0.9313 (OUTLIER) cc_final: 0.9054 (pp) REVERT: BS 28 LYS cc_start: 0.9454 (pttt) cc_final: 0.9251 (pmtt) REVERT: BS 39 ARG cc_start: 0.9014 (ptm-80) cc_final: 0.8804 (ptm-80) REVERT: BS 67 ARG cc_start: 0.8697 (ttm110) cc_final: 0.8215 (mtm-85) REVERT: BS 85 LEU cc_start: 0.9668 (OUTLIER) cc_final: 0.9378 (mm) REVERT: BS 106 GLU cc_start: 0.8690 (tm-30) cc_final: 0.8430 (tt0) REVERT: BS 144 ASP cc_start: 0.8708 (OUTLIER) cc_final: 0.8390 (p0) REVERT: BU 24 ASP cc_start: 0.8878 (m-30) cc_final: 0.8631 (m-30) REVERT: BU 64 ASP cc_start: 0.9088 (p0) cc_final: 0.8871 (p0) REVERT: BU 100 ASP cc_start: 0.8190 (t0) cc_final: 0.7798 (t0) REVERT: BU 154 ASP cc_start: 0.8900 (m-30) cc_final: 0.8523 (m-30) REVERT: BW 100 ASP cc_start: 0.8242 (t0) cc_final: 0.7916 (t0) REVERT: BX 114 GLU cc_start: 0.8006 (mp0) cc_final: 0.7654 (mp0) REVERT: BX 144 ASP cc_start: 0.8573 (p0) cc_final: 0.8199 (p0) REVERT: BY 14 GLU cc_start: 0.8580 (mp0) cc_final: 0.8350 (mp0) REVERT: BY 37 LEU cc_start: 0.9677 (OUTLIER) cc_final: 0.9321 (mp) REVERT: BY 88 TYR cc_start: 0.9035 (m-80) cc_final: 0.8420 (m-80) REVERT: BZ 10 ASN cc_start: 0.9451 (m110) cc_final: 0.8947 (m-40) REVERT: BZ 24 MET cc_start: 0.9153 (mmm) cc_final: 0.8800 (mmm) REVERT: BZ 26 LYS cc_start: 0.9569 (mtpp) cc_final: 0.9313 (mttp) REVERT: BZ 58 LYS cc_start: 0.9165 (tppt) cc_final: 0.8827 (ttmm) REVERT: BZ 72 MET cc_start: 0.8510 (mtp) cc_final: 0.8215 (ttt) REVERT: BZ 135 GLU cc_start: 0.8070 (pp20) cc_final: 0.7844 (pp20) REVERT: CB 6 LYS cc_start: 0.9346 (mmtp) cc_final: 0.9033 (mttp) REVERT: CB 14 GLU cc_start: 0.8762 (OUTLIER) cc_final: 0.8257 (mt-10) REVERT: CB 53 GLN cc_start: 0.8590 (OUTLIER) cc_final: 0.7985 (tm-30) REVERT: CB 100 ASP cc_start: 0.8440 (t0) cc_final: 0.7413 (t0) REVERT: CB 106 GLU cc_start: 0.8899 (tm-30) cc_final: 0.8634 (tm-30) REVERT: CB 132 GLU cc_start: 0.8869 (mt-10) cc_final: 0.7903 (mt-10) REVERT: CC 15 GLN cc_start: 0.9306 (OUTLIER) cc_final: 0.8799 (pm20) REVERT: CC 53 LYS cc_start: 0.9328 (ptmm) cc_final: 0.9093 (tttp) REVERT: CC 88 TYR cc_start: 0.8995 (m-80) cc_final: 0.8628 (m-80) REVERT: CC 106 GLU cc_start: 0.8962 (pt0) cc_final: 0.8519 (pt0) REVERT: CD 6 LYS cc_start: 0.9165 (mtpp) cc_final: 0.8896 (mtpp) REVERT: CD 24 ASP cc_start: 0.9262 (t70) cc_final: 0.9031 (t70) REVERT: CD 52 LYS cc_start: 0.8912 (tppp) cc_final: 0.8596 (tppp) REVERT: CD 56 ASP cc_start: 0.8883 (m-30) cc_final: 0.8503 (m-30) REVERT: CD 60 GLN cc_start: 0.9257 (pp30) cc_final: 0.9014 (pp30) REVERT: CD 73 TYR cc_start: 0.9072 (t80) cc_final: 0.8465 (t80) REVERT: CD 114 GLU cc_start: 0.8936 (mp0) cc_final: 0.8519 (mp0) REVERT: CE 1 MET cc_start: 0.7893 (OUTLIER) cc_final: 0.7474 (pmt) REVERT: CE 2 GLN cc_start: 0.7780 (tm-30) cc_final: 0.6886 (tm-30) REVERT: CE 15 GLN cc_start: 0.8805 (OUTLIER) cc_final: 0.8569 (pp30) REVERT: CE 17 LYS cc_start: 0.9311 (mtpt) cc_final: 0.8915 (mtmm) REVERT: CE 28 LYS cc_start: 0.9606 (OUTLIER) cc_final: 0.9344 (mppt) REVERT: CE 82 ILE cc_start: 0.9477 (OUTLIER) cc_final: 0.8856 (mp) REVERT: CE 86 ASP cc_start: 0.9114 (m-30) cc_final: 0.8732 (m-30) REVERT: CE 100 ASP cc_start: 0.8450 (t0) cc_final: 0.7964 (t0) REVERT: CE 128 GLN cc_start: 0.9307 (mt0) cc_final: 0.9073 (mm-40) REVERT: CE 147 LYS cc_start: 0.9628 (pptt) cc_final: 0.9413 (pptt) REVERT: CF 6 LYS cc_start: 0.9202 (OUTLIER) cc_final: 0.8961 (mmmm) REVERT: CF 53 GLN cc_start: 0.9238 (mt0) cc_final: 0.8962 (mt0) REVERT: CF 60 GLN cc_start: 0.8522 (pp30) cc_final: 0.8244 (pp30) REVERT: CF 61 LYS cc_start: 0.9642 (tppt) cc_final: 0.9406 (tppt) REVERT: CF 145 ASP cc_start: 0.9292 (m-30) cc_final: 0.9020 (m-30) REVERT: CF 148 GLU cc_start: 0.8966 (tp30) cc_final: 0.8255 (tp30) REVERT: CG 15 GLN cc_start: 0.8379 (pp30) cc_final: 0.7896 (pp30) REVERT: CG 17 LYS cc_start: 0.8756 (mtmp) cc_final: 0.8503 (mtmm) REVERT: CG 26 LYS cc_start: 0.9427 (mtpp) cc_final: 0.9209 (mtmm) REVERT: CG 54 GLU cc_start: 0.8550 (tp30) cc_final: 0.8081 (tp30) REVERT: CG 58 LYS cc_start: 0.9346 (mtpt) cc_final: 0.8657 (mtpm) REVERT: CG 86 ASP cc_start: 0.8736 (m-30) cc_final: 0.8447 (m-30) REVERT: CG 105 ASP cc_start: 0.8501 (p0) cc_final: 0.8250 (p0) REVERT: CG 114 GLU cc_start: 0.9155 (pm20) cc_final: 0.8921 (pm20) REVERT: CI 2 ARG cc_start: 0.8318 (mtm-85) cc_final: 0.7720 (mpt90) REVERT: CI 3 MET cc_start: 0.8105 (ttm) cc_final: 0.7793 (ttm) REVERT: CI 4 PHE cc_start: 0.8384 (m-80) cc_final: 0.8039 (m-80) REVERT: CI 37 PHE cc_start: 0.9017 (t80) cc_final: 0.8609 (t80) REVERT: CJ 3 MET cc_start: 0.7928 (mmm) cc_final: 0.7574 (mmm) REVERT: CJ 5 ARG cc_start: 0.8609 (ttm-80) cc_final: 0.8183 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9107 (m) cc_final: 0.8826 (p) REVERT: CJ 9 CYS cc_start: 0.8925 (t) cc_final: 0.8671 (t) REVERT: CJ 40 GLN cc_start: 0.9351 (tt0) cc_final: 0.8963 (tt0) REVERT: CJ 52 LYS cc_start: 0.8275 (tppt) cc_final: 0.7746 (tppp) REVERT: CJ 54 GLU cc_start: 0.7749 (pp20) cc_final: 0.7386 (pp20) REVERT: CL 60 LEU cc_start: 0.9716 (OUTLIER) cc_final: 0.9485 (mm) REVERT: CL 70 ARG cc_start: 0.9148 (mtp-110) cc_final: 0.8829 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9239 (m-80) cc_final: 0.8824 (m-80) REVERT: CL 202 MET cc_start: 0.9158 (OUTLIER) cc_final: 0.8954 (mtp) REVERT: CL 209 TYR cc_start: 0.7839 (t80) cc_final: 0.7563 (t80) REVERT: CL 228 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8726 (mm) REVERT: CL 313 ASP cc_start: 0.8361 (m-30) cc_final: 0.7904 (m-30) REVERT: CL 331 LYS cc_start: 0.9183 (tmtm) cc_final: 0.8956 (tmmm) REVERT: CL 779 GLU cc_start: 0.8429 (tp30) cc_final: 0.8026 (tp30) REVERT: CN 202 ARG cc_start: 0.9294 (tmm-80) cc_final: 0.8992 (tmm-80) REVERT: CP 10 ASN cc_start: 0.8951 (m-40) cc_final: 0.8694 (m-40) REVERT: CP 23 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9004 (mm) REVERT: CP 41 GLU cc_start: 0.8855 (OUTLIER) cc_final: 0.8528 (pm20) REVERT: CP 64 ASP cc_start: 0.9119 (p0) cc_final: 0.8835 (p0) REVERT: CP 105 GLU cc_start: 0.8585 (pt0) cc_final: 0.8088 (pt0) REVERT: CP 141 MET cc_start: 0.7754 (ttp) cc_final: 0.7148 (ttp) REVERT: CP 145 ASP cc_start: 0.7719 (OUTLIER) cc_final: 0.7145 (p0) REVERT: CQ 13 ASP cc_start: 0.8814 (t0) cc_final: 0.8605 (t0) REVERT: CQ 39 ARG cc_start: 0.8558 (ptt-90) cc_final: 0.8211 (ptt-90) REVERT: CQ 100 ASP cc_start: 0.8496 (t70) cc_final: 0.8099 (t0) REVERT: CQ 113 LYS cc_start: 0.9141 (ptmm) cc_final: 0.8732 (tttm) REVERT: CQ 117 ASN cc_start: 0.9457 (m110) cc_final: 0.9059 (m110) REVERT: CR 17 TYR cc_start: 0.8767 (OUTLIER) cc_final: 0.7101 (t80) REVERT: CR 22 GLU cc_start: 0.9093 (pt0) cc_final: 0.8885 (pt0) REVERT: CR 60 GLN cc_start: 0.8422 (pp30) cc_final: 0.8050 (pp30) REVERT: CR 107 ILE cc_start: 0.8704 (mm) cc_final: 0.8474 (mm) REVERT: CS 10 ASN cc_start: 0.8871 (m110) cc_final: 0.8602 (m-40) REVERT: CS 15 GLN cc_start: 0.8762 (pm20) cc_final: 0.8459 (pm20) REVERT: CS 106 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7462 (tm-30) REVERT: CT 86 ASP cc_start: 0.9109 (t70) cc_final: 0.8846 (t0) REVERT: CT 128 GLN cc_start: 0.9103 (tp40) cc_final: 0.8820 (tp-100) REVERT: CT 141 MET cc_start: 0.8292 (ttm) cc_final: 0.8000 (tmm) REVERT: CU 15 GLN cc_start: 0.8597 (OUTLIER) cc_final: 0.8028 (pp30) REVERT: CU 25 ASP cc_start: 0.8806 (m-30) cc_final: 0.8523 (m-30) REVERT: CU 154 ASP cc_start: 0.8806 (m-30) cc_final: 0.8542 (m-30) REVERT: CW 5 THR cc_start: 0.9073 (m) cc_final: 0.8592 (p) REVERT: CW 23 LEU cc_start: 0.9378 (OUTLIER) cc_final: 0.9138 (mm) REVERT: CW 60 GLN cc_start: 0.8884 (mt0) cc_final: 0.8568 (mp10) REVERT: CW 105 GLU cc_start: 0.8608 (mm-30) cc_final: 0.8148 (mm-30) REVERT: CX 47 ASN cc_start: 0.9251 (p0) cc_final: 0.9031 (p0) REVERT: CX 157 CYS cc_start: 0.9180 (OUTLIER) cc_final: 0.8889 (m) REVERT: CY 22 GLU cc_start: 0.8749 (mt-10) cc_final: 0.8390 (mt-10) REVERT: CY 24 ASP cc_start: 0.8741 (p0) cc_final: 0.8517 (p0) REVERT: CY 37 LEU cc_start: 0.9053 (pp) cc_final: 0.7636 (mt) REVERT: CY 85 MET cc_start: 0.8925 (mtt) cc_final: 0.8623 (mtt) REVERT: CY 106 GLU cc_start: 0.8240 (mt-10) cc_final: 0.8010 (mp0) REVERT: CZ 148 GLU cc_start: 0.8561 (mm-30) cc_final: 0.8299 (mp0) REVERT: DA 10 ASN cc_start: 0.8885 (t0) cc_final: 0.8597 (t0) REVERT: DA 134 LYS cc_start: 0.9208 (ttpt) cc_final: 0.9006 (ttpt) REVERT: DB 39 ARG cc_start: 0.8766 (mtm110) cc_final: 0.8491 (ptp-110) REVERT: DB 78 TYR cc_start: 0.7596 (t80) cc_final: 0.7019 (t80) REVERT: DB 113 LYS cc_start: 0.9309 (ttpp) cc_final: 0.8986 (tmmt) REVERT: DF 209 LYS cc_start: 0.9311 (mppt) cc_final: 0.9099 (mppt) REVERT: DF 214 ASN cc_start: 0.8655 (t0) cc_final: 0.8275 (t0) REVERT: DF 216 MET cc_start: 0.8883 (mmp) cc_final: 0.8485 (mmm) REVERT: DF 221 MET cc_start: 0.8342 (OUTLIER) cc_final: 0.7813 (tpt) REVERT: DG 5 THR cc_start: 0.9147 (m) cc_final: 0.8817 (m) REVERT: DG 6 LYS cc_start: 0.9441 (mmmt) cc_final: 0.9076 (mmmm) REVERT: DG 25 ARG cc_start: 0.9001 (ttm-80) cc_final: 0.8728 (ttm-80) REVERT: DG 53 GLN cc_start: 0.9146 (mt0) cc_final: 0.8876 (mt0) REVERT: DG 104 ILE cc_start: 0.9190 (pt) cc_final: 0.8948 (pp) REVERT: DG 123 ILE cc_start: 0.8322 (OUTLIER) cc_final: 0.7867 (mm) REVERT: DG 160 MET cc_start: 0.8869 (tmm) cc_final: 0.8384 (tmm) REVERT: DH 1 MET cc_start: 0.8579 (ppp) cc_final: 0.7899 (ppp) REVERT: DH 15 GLN cc_start: 0.8818 (pp30) cc_final: 0.8119 (pp30) REVERT: DH 31 PHE cc_start: 0.8083 (m-80) cc_final: 0.7861 (m-80) REVERT: DH 50 THR cc_start: 0.9124 (OUTLIER) cc_final: 0.8789 (m) REVERT: DH 54 GLU cc_start: 0.8683 (OUTLIER) cc_final: 0.8429 (pm20) REVERT: DH 82 ILE cc_start: 0.9530 (mm) cc_final: 0.9013 (mm) REVERT: DH 86 ASP cc_start: 0.8841 (m-30) cc_final: 0.8408 (m-30) REVERT: DH 100 ASP cc_start: 0.7987 (t0) cc_final: 0.7671 (t0) REVERT: DH 113 LYS cc_start: 0.9133 (tppp) cc_final: 0.8837 (tppt) REVERT: DH 148 GLU cc_start: 0.8345 (pp20) cc_final: 0.7875 (pp20) REVERT: DH 149 MET cc_start: 0.8907 (OUTLIER) cc_final: 0.8596 (tpp) REVERT: DI 6 LYS cc_start: 0.9504 (tppp) cc_final: 0.9285 (tppp) REVERT: DI 75 GLU cc_start: 0.8706 (tm-30) cc_final: 0.8290 (tm-30) REVERT: DI 105 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8485 (tp30) REVERT: DI 135 GLU cc_start: 0.8810 (tm-30) cc_final: 0.8541 (tm-30) REVERT: DI 148 GLU cc_start: 0.8879 (tt0) cc_final: 0.8498 (tm-30) REVERT: DI 152 TYR cc_start: 0.9097 (m-80) cc_final: 0.8722 (m-80) REVERT: DJ 2 GLN cc_start: 0.9175 (pt0) cc_final: 0.8318 (pt0) REVERT: DJ 10 ASN cc_start: 0.9454 (m-40) cc_final: 0.9032 (m110) REVERT: DJ 13 ASP cc_start: 0.9060 (t70) cc_final: 0.8828 (t0) REVERT: DJ 24 MET cc_start: 0.9374 (mmp) cc_final: 0.9105 (mmp) REVERT: DJ 25 ASP cc_start: 0.9313 (m-30) cc_final: 0.8932 (m-30) REVERT: DJ 28 LYS cc_start: 0.9525 (mtmm) cc_final: 0.9311 (mtmm) REVERT: DJ 54 GLU cc_start: 0.8527 (tm-30) cc_final: 0.8129 (tm-30) REVERT: DJ 73 TYR cc_start: 0.7420 (t80) cc_final: 0.7012 (t80) REVERT: DJ 96 MET cc_start: 0.8846 (tmm) cc_final: 0.8365 (tmt) REVERT: DJ 100 ASP cc_start: 0.8634 (t70) cc_final: 0.8184 (t0) REVERT: DJ 106 GLU cc_start: 0.8975 (tt0) cc_final: 0.8741 (tp30) REVERT: DK 22 GLU cc_start: 0.8583 (mt-10) cc_final: 0.7670 (mp0) REVERT: DK 24 ASP cc_start: 0.8812 (p0) cc_final: 0.8565 (p0) REVERT: DK 86 ASP cc_start: 0.9147 (t0) cc_final: 0.8939 (p0) REVERT: DK 105 GLU cc_start: 0.8457 (tp30) cc_final: 0.8160 (tp30) REVERT: DK 132 GLU cc_start: 0.8730 (mm-30) cc_final: 0.7331 (mm-30) REVERT: DK 135 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8656 (mt-10) REVERT: DK 160 MET cc_start: 0.8383 (tpp) cc_final: 0.8059 (ttm) REVERT: DL 1 MET cc_start: 0.8636 (OUTLIER) cc_final: 0.7823 (ttp) REVERT: DL 13 ASP cc_start: 0.8496 (t0) cc_final: 0.8172 (t0) REVERT: DL 26 LYS cc_start: 0.9422 (mtmm) cc_final: 0.9039 (mtmm) REVERT: DL 53 LYS cc_start: 0.9180 (ttpp) cc_final: 0.8847 (tmmt) REVERT: DL 72 MET cc_start: 0.8732 (OUTLIER) cc_final: 0.8344 (tpp) REVERT: DL 113 LYS cc_start: 0.8702 (tptm) cc_final: 0.8319 (tptm) REVERT: DL 154 ASP cc_start: 0.9007 (m-30) cc_final: 0.8685 (m-30) REVERT: DL 155 TYR cc_start: 0.9201 (t80) cc_final: 0.8843 (t80) REVERT: DN 14 GLU cc_start: 0.8453 (OUTLIER) cc_final: 0.8166 (tp30) REVERT: DN 23 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9109 (mm) REVERT: DN 50 ILE cc_start: 0.8839 (tp) cc_final: 0.8586 (tp) REVERT: DN 60 GLN cc_start: 0.8639 (mt0) cc_final: 0.8284 (mt0) REVERT: DN 76 GLU cc_start: 0.6342 (OUTLIER) cc_final: 0.5681 (tp30) REVERT: DN 100 ASP cc_start: 0.8692 (t70) cc_final: 0.8402 (t70) REVERT: DN 141 MET cc_start: 0.7849 (OUTLIER) cc_final: 0.7506 (pp-130) REVERT: DO 1 MET cc_start: 0.9102 (ptm) cc_final: 0.8763 (ptm) REVERT: DO 2 GLN cc_start: 0.8750 (pp30) cc_final: 0.8126 (pp30) REVERT: DO 15 GLN cc_start: 0.9348 (mp10) cc_final: 0.8977 (pm20) REVERT: DO 31 PHE cc_start: 0.8535 (m-80) cc_final: 0.7954 (m-80) REVERT: DO 54 GLU cc_start: 0.8893 (OUTLIER) cc_final: 0.8521 (mm-30) REVERT: DO 64 ASP cc_start: 0.9020 (p0) cc_final: 0.8550 (p0) REVERT: DO 77 ARG cc_start: 0.8121 (ptp-170) cc_final: 0.7706 (ptt90) REVERT: DO 88 TYR cc_start: 0.8736 (m-80) cc_final: 0.8201 (m-80) REVERT: DO 100 ASP cc_start: 0.8417 (t0) cc_final: 0.7427 (t0) REVERT: DO 113 LYS cc_start: 0.8902 (ttmm) cc_final: 0.8620 (tppp) REVERT: DO 131 GLN cc_start: 0.8679 (mm110) cc_final: 0.8204 (mm110) REVERT: DO 147 LYS cc_start: 0.9234 (ptpp) cc_final: 0.8840 (pttm) REVERT: DP 22 GLU cc_start: 0.8674 (mt-10) cc_final: 0.8165 (mt-10) REVERT: DP 75 GLU cc_start: 0.8556 (pp20) cc_final: 0.8155 (mt-10) REVERT: DP 76 GLU cc_start: 0.7440 (pm20) cc_final: 0.7122 (pm20) REVERT: DP 109 LEU cc_start: 0.9498 (tp) cc_final: 0.9176 (tp) REVERT: DP 154 ASP cc_start: 0.8853 (m-30) cc_final: 0.8564 (m-30) REVERT: DQ 15 GLN cc_start: 0.8411 (pp30) cc_final: 0.7890 (pp30) REVERT: DQ 17 LYS cc_start: 0.8819 (mtpt) cc_final: 0.8494 (mtmm) REVERT: DQ 25 ASP cc_start: 0.8992 (m-30) cc_final: 0.8737 (m-30) REVERT: DQ 106 GLU cc_start: 0.8772 (tm-30) cc_final: 0.8412 (tm-30) REVERT: DQ 149 MET cc_start: 0.9486 (mmm) cc_final: 0.9151 (mmm) REVERT: DR 41 GLU cc_start: 0.8640 (mm-30) cc_final: 0.8440 (mm-30) REVERT: DR 52 LYS cc_start: 0.9119 (mmtp) cc_final: 0.8849 (mmmm) REVERT: DR 105 GLU cc_start: 0.8480 (tm-30) cc_final: 0.8132 (tm-30) REVERT: DR 134 LYS cc_start: 0.9177 (ttpp) cc_final: 0.8851 (ttpp) REVERT: DR 135 GLU cc_start: 0.8587 (tp30) cc_final: 0.8303 (tm-30) REVERT: DR 154 ASP cc_start: 0.9101 (m-30) cc_final: 0.8638 (m-30) REVERT: DS 86 ASP cc_start: 0.8713 (m-30) cc_final: 0.8439 (m-30) REVERT: DS 113 LYS cc_start: 0.9038 (tppp) cc_final: 0.8528 (mmtt) REVERT: DS 117 ASN cc_start: 0.9194 (m-40) cc_final: 0.8969 (m-40) REVERT: DS 131 GLN cc_start: 0.8914 (mm-40) cc_final: 0.8701 (mm110) REVERT: DS 160 LEU cc_start: 0.9547 (tp) cc_final: 0.9270 (tm) REVERT: DV 238 GLN cc_start: 0.8840 (tp40) cc_final: 0.8440 (mm110) REVERT: DW 207 GLU cc_start: 0.8546 (pm20) cc_final: 0.8208 (pm20) REVERT: DW 209 LYS cc_start: 0.8958 (mmmt) cc_final: 0.8504 (mmmt) REVERT: DW 241 ASN cc_start: 0.8791 (p0) cc_final: 0.8501 (p0) outliers start: 532 outliers final: 250 residues processed: 3801 average time/residue: 1.7139 time to fit residues: 9071.4543 Evaluate side-chains 3693 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 3370 time to evaluate : 8.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 66 VAL Chi-restraints excluded: chain AA residue 89 LEU Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AA residue 104 ILE Chi-restraints excluded: chain AA residue 160 MET Chi-restraints excluded: chain AB residue 64 ASP Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AB residue 160 LEU Chi-restraints excluded: chain AC residue 102 THR Chi-restraints excluded: chain AC residue 132 GLU Chi-restraints excluded: chain AD residue 45 SER Chi-restraints excluded: chain AD residue 144 ASP Chi-restraints excluded: chain AE residue 27 GLN Chi-restraints excluded: chain AE residue 31 THR Chi-restraints excluded: chain AE residue 53 GLN Chi-restraints excluded: chain AE residue 62 HIS Chi-restraints excluded: chain AE residue 88 TYR Chi-restraints excluded: chain AE residue 101 LYS Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 39 ARG Chi-restraints excluded: chain AF residue 58 LYS Chi-restraints excluded: chain AF residue 66 THR Chi-restraints excluded: chain AF residue 72 MET Chi-restraints excluded: chain AF residue 93 THR Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AH residue 132 GLU Chi-restraints excluded: chain AI residue 54 GLU Chi-restraints excluded: chain AI residue 144 ASP Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AJ residue 98 SER Chi-restraints excluded: chain AJ residue 105 GLU Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AK residue 139 GLU Chi-restraints excluded: chain AL residue 53 LYS Chi-restraints excluded: chain AL residue 106 GLU Chi-restraints excluded: chain AL residue 135 GLU Chi-restraints excluded: chain AN residue 41 GLU Chi-restraints excluded: chain AN residue 76 GLU Chi-restraints excluded: chain AN residue 89 LEU Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 133 ILE Chi-restraints excluded: chain AP residue 9 VAL Chi-restraints excluded: chain AP residue 49 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 135 GLU Chi-restraints excluded: chain AQ residue 1 MET Chi-restraints excluded: chain AQ residue 47 ASN Chi-restraints excluded: chain AQ residue 137 THR Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AR residue 80 THR Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 53 LYS Chi-restraints excluded: chain AU residue 72 MET Chi-restraints excluded: chain AU residue 93 THR Chi-restraints excluded: chain AU residue 106 GLU Chi-restraints excluded: chain AU residue 115 THR Chi-restraints excluded: chain AU residue 131 GLN Chi-restraints excluded: chain AU residue 161 SER Chi-restraints excluded: chain AV residue 8 ILE Chi-restraints excluded: chain AV residue 121 THR Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 72 MET Chi-restraints excluded: chain AW residue 154 ASP Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AX residue 100 ASP Chi-restraints excluded: chain AX residue 134 LYS Chi-restraints excluded: chain AY residue 126 THR Chi-restraints excluded: chain AZ residue 14 GLU Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain AZ residue 78 THR Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 66 LEU Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 252 GLU Chi-restraints excluded: chain BD residue 331 LYS Chi-restraints excluded: chain BD residue 343 LEU Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 524 VAL Chi-restraints excluded: chain BD residue 530 THR Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 649 PHE Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 705 GLU Chi-restraints excluded: chain BD residue 789 LYS Chi-restraints excluded: chain BD residue 831 LEU Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BH residue 75 GLU Chi-restraints excluded: chain BH residue 102 THR Chi-restraints excluded: chain BH residue 119 LEU Chi-restraints excluded: chain BI residue 25 ASP Chi-restraints excluded: chain BI residue 77 ARG Chi-restraints excluded: chain BI residue 93 THR Chi-restraints excluded: chain BJ residue 49 THR Chi-restraints excluded: chain BJ residue 58 LEU Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 85 MET Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BJ residue 124 GLU Chi-restraints excluded: chain BK residue 3 ASP Chi-restraints excluded: chain BK residue 38 VAL Chi-restraints excluded: chain BK residue 67 ARG Chi-restraints excluded: chain BK residue 72 MET Chi-restraints excluded: chain BK residue 151 VAL Chi-restraints excluded: chain BK residue 160 LEU Chi-restraints excluded: chain BL residue 3 VAL Chi-restraints excluded: chain BL residue 20 SER Chi-restraints excluded: chain BL residue 85 TYR Chi-restraints excluded: chain BL residue 109 LEU Chi-restraints excluded: chain BL residue 119 LEU Chi-restraints excluded: chain BL residue 154 ASP Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 9 ILE Chi-restraints excluded: chain BM residue 42 SER Chi-restraints excluded: chain BM residue 66 THR Chi-restraints excluded: chain BM residue 74 THR Chi-restraints excluded: chain BM residue 96 MET Chi-restraints excluded: chain BM residue 97 LEU Chi-restraints excluded: chain BM residue 119 LEU Chi-restraints excluded: chain BO residue 39 ILE Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 65 ILE Chi-restraints excluded: chain BO residue 97 VAL Chi-restraints excluded: chain BO residue 132 GLU Chi-restraints excluded: chain BP residue 36 LEU Chi-restraints excluded: chain BP residue 39 ARG Chi-restraints excluded: chain BP residue 144 ASP Chi-restraints excluded: chain BQ residue 5 THR Chi-restraints excluded: chain BQ residue 9 VAL Chi-restraints excluded: chain BQ residue 97 VAL Chi-restraints excluded: chain BR residue 50 THR Chi-restraints excluded: chain BR residue 75 THR Chi-restraints excluded: chain BR residue 144 ASP Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BS residue 3 ASP Chi-restraints excluded: chain BS residue 5 ILE Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 103 ILE Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BS residue 144 ASP Chi-restraints excluded: chain BU residue 140 LEU Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BW residue 97 VAL Chi-restraints excluded: chain BW residue 135 GLU Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BX residue 64 ASP Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 130 VAL Chi-restraints excluded: chain BY residue 140 LEU Chi-restraints excluded: chain BZ residue 64 ASP Chi-restraints excluded: chain BZ residue 123 ILE Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain BZ residue 147 LYS Chi-restraints excluded: chain CB residue 14 GLU Chi-restraints excluded: chain CB residue 23 LEU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CB residue 91 LEU Chi-restraints excluded: chain CB residue 124 GLU Chi-restraints excluded: chain CB residue 126 VAL Chi-restraints excluded: chain CB residue 130 VAL Chi-restraints excluded: chain CC residue 15 GLN Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CD residue 89 LEU Chi-restraints excluded: chain CD residue 145 ASP Chi-restraints excluded: chain CE residue 1 MET Chi-restraints excluded: chain CE residue 15 GLN Chi-restraints excluded: chain CE residue 25 ASP Chi-restraints excluded: chain CE residue 28 LYS Chi-restraints excluded: chain CE residue 72 MET Chi-restraints excluded: chain CE residue 82 ILE Chi-restraints excluded: chain CF residue 6 LYS Chi-restraints excluded: chain CF residue 49 THR Chi-restraints excluded: chain CF residue 86 ASP Chi-restraints excluded: chain CF residue 102 THR Chi-restraints excluded: chain CF residue 119 LEU Chi-restraints excluded: chain CF residue 141 MET Chi-restraints excluded: chain CG residue 50 THR Chi-restraints excluded: chain CG residue 126 THR Chi-restraints excluded: chain CG residue 161 SER Chi-restraints excluded: chain CI residue 49 LYS Chi-restraints excluded: chain CI residue 57 THR Chi-restraints excluded: chain CJ residue 31 VAL Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 55 GLU Chi-restraints excluded: chain CL residue 60 LEU Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 185 VAL Chi-restraints excluded: chain CL residue 202 MET Chi-restraints excluded: chain CL residue 228 LEU Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 726 LEU Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CL residue 894 VAL Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 236 SER Chi-restraints excluded: chain CN residue 245 SER Chi-restraints excluded: chain CO residue 97 ASN Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 41 GLU Chi-restraints excluded: chain CP residue 49 THR Chi-restraints excluded: chain CP residue 145 ASP Chi-restraints excluded: chain CQ residue 110 ASN Chi-restraints excluded: chain CQ residue 133 ILE Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 17 TYR Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 78 THR Chi-restraints excluded: chain CR residue 81 CYS Chi-restraints excluded: chain CS residue 5 ILE Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CS residue 161 SER Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CU residue 15 GLN Chi-restraints excluded: chain CU residue 106 GLU Chi-restraints excluded: chain CU residue 126 THR Chi-restraints excluded: chain CU residue 156 ILE Chi-restraints excluded: chain CW residue 9 VAL Chi-restraints excluded: chain CW residue 23 LEU Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 76 GLU Chi-restraints excluded: chain CW residue 86 ASP Chi-restraints excluded: chain CX residue 126 THR Chi-restraints excluded: chain CX residue 140 LEU Chi-restraints excluded: chain CX residue 144 ASP Chi-restraints excluded: chain CX residue 151 VAL Chi-restraints excluded: chain CX residue 157 CYS Chi-restraints excluded: chain CY residue 3 ILE Chi-restraints excluded: chain CY residue 49 THR Chi-restraints excluded: chain CY residue 100 ASP Chi-restraints excluded: chain CY residue 129 SER Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain CZ residue 137 THR Chi-restraints excluded: chain DA residue 52 LYS Chi-restraints excluded: chain DA residue 80 THR Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 63 SER Chi-restraints excluded: chain DB residue 77 ARG Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 196 TRP Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 219 LEU Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DF residue 196 TRP Chi-restraints excluded: chain DF residue 204 ILE Chi-restraints excluded: chain DF residue 221 MET Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 43 LEU Chi-restraints excluded: chain DG residue 123 ILE Chi-restraints excluded: chain DH residue 50 THR Chi-restraints excluded: chain DH residue 54 GLU Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DH residue 149 MET Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 17 TYR Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DJ residue 137 THR Chi-restraints excluded: chain DJ residue 161 SER Chi-restraints excluded: chain DK residue 97 VAL Chi-restraints excluded: chain DK residue 118 SER Chi-restraints excluded: chain DK residue 134 LYS Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 1 MET Chi-restraints excluded: chain DL residue 72 MET Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DL residue 149 MET Chi-restraints excluded: chain DN residue 9 VAL Chi-restraints excluded: chain DN residue 14 GLU Chi-restraints excluded: chain DN residue 23 LEU Chi-restraints excluded: chain DN residue 49 THR Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DN residue 130 VAL Chi-restraints excluded: chain DN residue 141 MET Chi-restraints excluded: chain DN residue 161 SER Chi-restraints excluded: chain DO residue 25 ASP Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 53 LYS Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 126 THR Chi-restraints excluded: chain DO residue 133 ILE Chi-restraints excluded: chain DO residue 160 LEU Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 60 GLN Chi-restraints excluded: chain DP residue 85 MET Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DQ residue 112 LEU Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DS residue 144 ASP Chi-restraints excluded: chain DU residue 12 SER Chi-restraints excluded: chain DU residue 14 THR Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 44 MET Chi-restraints excluded: chain DU residue 53 VAL Chi-restraints excluded: chain DV residue 200 VAL Chi-restraints excluded: chain DV residue 217 ASN Chi-restraints excluded: chain DW residue 200 VAL Chi-restraints excluded: chain DW residue 210 LEU Chi-restraints excluded: chain DW residue 239 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 1270 optimal weight: 5.9990 chunk 148 optimal weight: 4.9990 chunk 750 optimal weight: 5.9990 chunk 962 optimal weight: 7.9990 chunk 745 optimal weight: 20.0000 chunk 1109 optimal weight: 9.9990 chunk 735 optimal weight: 3.9990 chunk 1312 optimal weight: 2.9990 chunk 821 optimal weight: 6.9990 chunk 800 optimal weight: 4.9990 chunk 606 optimal weight: 4.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AA 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 10 ASN ** AC 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 6 GLN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 147 ASN ** AF 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 47 ASN ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN ** AU 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 2 GLN ** AY 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 53 GLN ** BA 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 40 GLN BA 63 ASN ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 238 GLN ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 131 GLN BJ 71 ASN BK 128 GLN ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 10 GLN BL 14 GLN BL 35 GLN ** BL 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 22 ASN BY 10 ASN BZ 128 GLN ** CC 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CC 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 696 GLN ** CN 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CP 60 GLN ** CQ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CU 128 GLN ** CX 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CX 128 GLN CZ 15 GLN DJ 10 ASN ** DJ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DK 71 ASN DO 117 ASN DP 10 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8751 moved from start: 0.3582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 109592 Z= 0.303 Angle : 0.800 15.870 148508 Z= 0.393 Chirality : 0.044 0.361 16682 Planarity : 0.004 0.079 19044 Dihedral : 8.370 89.310 18607 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 19.59 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.79 % Favored : 97.19 % Rotamer: Outliers : 4.73 % Allowed : 31.03 % Favored : 64.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.07), residues: 13580 helix: 1.37 (0.05), residues: 10312 sheet: 0.02 (0.57), residues: 94 loop : -0.78 (0.11), residues: 3174 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPBL 87 HIS 0.003 0.001 HISBD 596 PHE 0.029 0.001 PHEAV 29 TYR 0.041 0.002 TYRDU 26 ARG 0.017 0.001 ARGDD 59 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3979 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 521 poor density : 3458 time to evaluate : 7.987 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 18 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8470 (tp) REVERT: AA 57 ARG cc_start: 0.8330 (mmm160) cc_final: 0.7982 (mmm160) REVERT: AA 73 TYR cc_start: 0.7584 (t80) cc_final: 0.7377 (t80) REVERT: AA 80 THR cc_start: 0.8098 (p) cc_final: 0.7760 (t) REVERT: AA 114 GLU cc_start: 0.9246 (mp0) cc_final: 0.8728 (mp0) REVERT: AA 132 GLU cc_start: 0.9108 (mm-30) cc_final: 0.8756 (mm-30) REVERT: AA 160 MET cc_start: 0.8079 (OUTLIER) cc_final: 0.7290 (tmt) REVERT: AB 1 MET cc_start: 0.6693 (pmt) cc_final: 0.6323 (pmm) REVERT: AB 3 ASP cc_start: 0.8084 (p0) cc_final: 0.7281 (p0) REVERT: AB 10 ASN cc_start: 0.8931 (t0) cc_final: 0.8665 (t0) REVERT: AB 13 ASP cc_start: 0.9123 (t70) cc_final: 0.8715 (t70) REVERT: AB 39 ARG cc_start: 0.9304 (ttp80) cc_final: 0.8997 (ptp-110) REVERT: AB 75 THR cc_start: 0.9092 (p) cc_final: 0.8862 (t) REVERT: AB 84 ASP cc_start: 0.8047 (m-30) cc_final: 0.7820 (m-30) REVERT: AB 100 ASP cc_start: 0.7935 (m-30) cc_final: 0.7174 (m-30) REVERT: AB 117 ASN cc_start: 0.9449 (m110) cc_final: 0.9102 (m110) REVERT: AB 123 ILE cc_start: 0.8699 (mp) cc_final: 0.8406 (OUTLIER) REVERT: AB 131 GLN cc_start: 0.9211 (mm-40) cc_final: 0.8739 (mm-40) REVERT: AB 148 GLU cc_start: 0.8832 (tt0) cc_final: 0.8514 (mt-10) REVERT: AB 154 ASP cc_start: 0.9183 (m-30) cc_final: 0.8826 (p0) REVERT: AB 160 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8874 (tm) REVERT: AC 85 MET cc_start: 0.9324 (mmm) cc_final: 0.8892 (mmm) REVERT: AC 106 GLU cc_start: 0.8754 (tp30) cc_final: 0.8124 (tp30) REVERT: AC 107 ILE cc_start: 0.8498 (mp) cc_final: 0.8184 (mp) REVERT: AC 119 LEU cc_start: 0.8746 (mt) cc_final: 0.8534 (mp) REVERT: AC 128 GLN cc_start: 0.9287 (tp40) cc_final: 0.9033 (tp-100) REVERT: AC 141 MET cc_start: 0.6853 (tmm) cc_final: 0.6578 (tmm) REVERT: AC 160 MET cc_start: 0.8908 (mpp) cc_final: 0.8600 (pmm) REVERT: AD 2 GLN cc_start: 0.8354 (pm20) cc_final: 0.8132 (pm20) REVERT: AD 10 ASN cc_start: 0.9493 (m110) cc_final: 0.9108 (m110) REVERT: AD 17 LYS cc_start: 0.8997 (ptmt) cc_final: 0.8702 (mtmm) REVERT: AD 47 ASN cc_start: 0.8842 (m110) cc_final: 0.8620 (m110) REVERT: AD 100 ASP cc_start: 0.9146 (t0) cc_final: 0.8891 (t0) REVERT: AD 114 GLU cc_start: 0.9186 (pm20) cc_final: 0.8983 (pm20) REVERT: AD 117 ASN cc_start: 0.9048 (m110) cc_final: 0.8766 (m-40) REVERT: AD 128 GLN cc_start: 0.9517 (mt0) cc_final: 0.9092 (mm110) REVERT: AD 134 LYS cc_start: 0.8884 (tttt) cc_final: 0.8637 (tttt) REVERT: AD 154 ASP cc_start: 0.9098 (m-30) cc_final: 0.8759 (m-30) REVERT: AE 10 GLN cc_start: 0.8472 (mm110) cc_final: 0.8223 (mp10) REVERT: AE 15 LEU cc_start: 0.9542 (mp) cc_final: 0.9337 (mm) REVERT: AE 17 TYR cc_start: 0.8327 (m-80) cc_final: 0.7915 (m-80) REVERT: AE 41 GLU cc_start: 0.8839 (pt0) cc_final: 0.8335 (pp20) REVERT: AE 46 ASN cc_start: 0.8999 (t0) cc_final: 0.8644 (t0) REVERT: AE 61 LYS cc_start: 0.9658 (tttp) cc_final: 0.9380 (tttt) REVERT: AE 88 TYR cc_start: 0.9131 (OUTLIER) cc_final: 0.8679 (m-10) REVERT: AE 101 LYS cc_start: 0.9033 (OUTLIER) cc_final: 0.8734 (pttm) REVERT: AE 148 GLU cc_start: 0.9141 (tp30) cc_final: 0.8719 (tp30) REVERT: AF 1 MET cc_start: 0.8670 (pp-130) cc_final: 0.8419 (ppp) REVERT: AF 10 ASN cc_start: 0.9231 (m-40) cc_final: 0.8948 (m110) REVERT: AF 15 GLN cc_start: 0.9042 (mt0) cc_final: 0.8670 (mt0) REVERT: AF 39 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7983 (tmm160) REVERT: AF 67 ARG cc_start: 0.9107 (ptp-110) cc_final: 0.8813 (ptp-110) REVERT: AF 72 MET cc_start: 0.8683 (OUTLIER) cc_final: 0.7537 (tmm) REVERT: AF 86 ASP cc_start: 0.9210 (m-30) cc_final: 0.8965 (m-30) REVERT: AF 96 MET cc_start: 0.9033 (ppp) cc_final: 0.8049 (tmm) REVERT: AF 100 ASP cc_start: 0.8373 (t0) cc_final: 0.7830 (t0) REVERT: AF 114 GLU cc_start: 0.8717 (pt0) cc_final: 0.8138 (pp20) REVERT: AF 117 ASN cc_start: 0.9008 (m110) cc_final: 0.8573 (m-40) REVERT: AH 73 TYR cc_start: 0.9200 (t80) cc_final: 0.8831 (t80) REVERT: AH 100 ASP cc_start: 0.8585 (t0) cc_final: 0.8099 (t0) REVERT: AH 134 LYS cc_start: 0.9018 (OUTLIER) cc_final: 0.8812 (ptmm) REVERT: AH 135 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8814 (mm-30) REVERT: AI 24 MET cc_start: 0.9312 (mmm) cc_final: 0.8701 (mpp) REVERT: AI 47 ASN cc_start: 0.9252 (m110) cc_final: 0.8911 (m110) REVERT: AI 54 GLU cc_start: 0.8492 (OUTLIER) cc_final: 0.8241 (mp0) REVERT: AI 82 ILE cc_start: 0.9459 (mm) cc_final: 0.8898 (mm) REVERT: AI 86 ASP cc_start: 0.8860 (m-30) cc_final: 0.8604 (m-30) REVERT: AJ 73 TYR cc_start: 0.9273 (t80) cc_final: 0.8982 (t80) REVERT: AJ 105 GLU cc_start: 0.8593 (OUTLIER) cc_final: 0.8082 (tt0) REVERT: AK 101 ASP cc_start: 0.8603 (t70) cc_final: 0.8360 (t0) REVERT: AK 158 ASP cc_start: 0.8932 (m-30) cc_final: 0.8718 (m-30) REVERT: AL 6 THR cc_start: 0.9548 (m) cc_final: 0.9239 (m) REVERT: AL 24 MET cc_start: 0.9143 (mmm) cc_final: 0.8869 (mmm) REVERT: AL 26 LYS cc_start: 0.9548 (mtpp) cc_final: 0.9184 (mtpm) REVERT: AL 27 LEU cc_start: 0.9798 (mt) cc_final: 0.9546 (mt) REVERT: AL 100 ASP cc_start: 0.8396 (t0) cc_final: 0.8043 (t0) REVERT: AN 76 GLU cc_start: 0.8568 (OUTLIER) cc_final: 0.8273 (mt-10) REVERT: AN 100 ASP cc_start: 0.8224 (t70) cc_final: 0.7738 (t70) REVERT: AN 154 ASP cc_start: 0.9108 (m-30) cc_final: 0.8791 (m-30) REVERT: AO 154 ASP cc_start: 0.8686 (m-30) cc_final: 0.8365 (m-30) REVERT: AQ 1 MET cc_start: 0.8659 (OUTLIER) cc_final: 0.8319 (ppp) REVERT: AR 6 LYS cc_start: 0.9214 (ttmm) cc_final: 0.8858 (ttmm) REVERT: AR 10 ASN cc_start: 0.9078 (m-40) cc_final: 0.8808 (m-40) REVERT: AR 60 GLN cc_start: 0.9101 (mm110) cc_final: 0.8756 (mm110) REVERT: AR 75 GLU cc_start: 0.8403 (tt0) cc_final: 0.8162 (tt0) REVERT: AR 80 THR cc_start: 0.9645 (OUTLIER) cc_final: 0.9277 (p) REVERT: AR 100 ASP cc_start: 0.8376 (t70) cc_final: 0.7814 (t70) REVERT: AR 155 PHE cc_start: 0.9177 (t80) cc_final: 0.8963 (t80) REVERT: AS 87 TYR cc_start: 0.9097 (m-80) cc_final: 0.8838 (m-80) REVERT: AU 10 ASN cc_start: 0.9712 (m110) cc_final: 0.9405 (m-40) REVERT: AU 39 ARG cc_start: 0.8672 (ttp-110) cc_final: 0.8357 (mtp-110) REVERT: AU 71 ASN cc_start: 0.8261 (t0) cc_final: 0.7683 (t0) REVERT: AU 72 MET cc_start: 0.9348 (tmm) cc_final: 0.8982 (tmm) REVERT: AU 83 ARG cc_start: 0.8828 (ttp-170) cc_final: 0.8572 (ttp-170) REVERT: AU 100 ASP cc_start: 0.7895 (t0) cc_final: 0.7576 (t0) REVERT: AU 106 GLU cc_start: 0.8769 (OUTLIER) cc_final: 0.8282 (tm-30) REVERT: AU 115 THR cc_start: 0.8806 (OUTLIER) cc_final: 0.8521 (p) REVERT: AU 128 GLN cc_start: 0.9101 (mp10) cc_final: 0.8787 (mm-40) REVERT: AU 147 LYS cc_start: 0.9508 (tptp) cc_final: 0.9279 (tppt) REVERT: AU 149 MET cc_start: 0.9316 (OUTLIER) cc_final: 0.8762 (mtp) REVERT: AV 10 ASN cc_start: 0.9079 (m110) cc_final: 0.8872 (m-40) REVERT: AV 14 GLU cc_start: 0.8970 (tm-30) cc_final: 0.8654 (tm-30) REVERT: AV 56 ASP cc_start: 0.9010 (m-30) cc_final: 0.8761 (p0) REVERT: AV 100 ASP cc_start: 0.7042 (t0) cc_final: 0.6773 (t0) REVERT: AW 1 MET cc_start: 0.6028 (tmm) cc_final: 0.5732 (tpp) REVERT: AW 2 GLN cc_start: 0.8523 (OUTLIER) cc_final: 0.7450 (tm-30) REVERT: AW 47 ASN cc_start: 0.9202 (m110) cc_final: 0.8875 (p0) REVERT: AW 54 GLU cc_start: 0.8706 (OUTLIER) cc_final: 0.8354 (pp20) REVERT: AW 71 ASN cc_start: 0.8087 (OUTLIER) cc_final: 0.7691 (t0) REVERT: AW 72 MET cc_start: 0.9006 (OUTLIER) cc_final: 0.8732 (mmm) REVERT: AW 83 ARG cc_start: 0.8509 (ttp-110) cc_final: 0.8178 (ttp80) REVERT: AW 100 ASP cc_start: 0.8225 (t0) cc_final: 0.7853 (t0) REVERT: AX 102 THR cc_start: 0.8536 (p) cc_final: 0.8135 (p) REVERT: AX 105 GLU cc_start: 0.9116 (tm-30) cc_final: 0.8398 (pp20) REVERT: AX 128 GLN cc_start: 0.8785 (mm-40) cc_final: 0.8420 (tp-100) REVERT: AY 2 GLN cc_start: 0.8688 (pt0) cc_final: 0.8223 (pp30) REVERT: AY 58 LYS cc_start: 0.9204 (ptmt) cc_final: 0.8925 (ptmm) REVERT: AY 67 ARG cc_start: 0.8972 (mtm-85) cc_final: 0.8431 (mtm-85) REVERT: AY 71 ASN cc_start: 0.8388 (t0) cc_final: 0.8111 (t0) REVERT: AY 82 ILE cc_start: 0.9295 (mm) cc_final: 0.8978 (mm) REVERT: AY 86 ASP cc_start: 0.9044 (m-30) cc_final: 0.8710 (m-30) REVERT: AY 100 ASP cc_start: 0.8304 (t0) cc_final: 0.7823 (t0) REVERT: AY 117 ASN cc_start: 0.9211 (m-40) cc_final: 0.8836 (m-40) REVERT: AY 137 THR cc_start: 0.9544 (m) cc_final: 0.9254 (p) REVERT: AY 144 ASP cc_start: 0.9392 (t0) cc_final: 0.9123 (p0) REVERT: AY 147 LYS cc_start: 0.9373 (ptpp) cc_final: 0.9143 (ptpp) REVERT: AY 148 GLU cc_start: 0.9075 (mp0) cc_final: 0.8669 (pm20) REVERT: AZ 22 GLU cc_start: 0.8812 (mt-10) cc_final: 0.7970 (mp0) REVERT: AZ 102 THR cc_start: 0.9175 (m) cc_final: 0.8933 (p) REVERT: AZ 106 GLU cc_start: 0.9099 (tm-30) cc_final: 0.8742 (tm-30) REVERT: AZ 107 ILE cc_start: 0.8786 (mm) cc_final: 0.8141 (mp) REVERT: AZ 132 GLU cc_start: 0.8365 (mt-10) cc_final: 0.7860 (tt0) REVERT: BA 2 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.6769 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9118 (tpp80) cc_final: 0.8741 (tpp80) REVERT: BA 29 LYS cc_start: 0.8359 (tptt) cc_final: 0.7711 (tptt) REVERT: BA 39 GLU cc_start: 0.9369 (tp30) cc_final: 0.8751 (tp30) REVERT: BA 42 ARG cc_start: 0.8659 (ttp80) cc_final: 0.8274 (ttp80) REVERT: BA 46 MET cc_start: 0.8846 (mmt) cc_final: 0.8579 (mmm) REVERT: BA 54 GLU cc_start: 0.9086 (pt0) cc_final: 0.8768 (pm20) REVERT: BA 66 LEU cc_start: 0.7777 (OUTLIER) cc_final: 0.7321 (mm) REVERT: BB 1 MET cc_start: 0.8058 (ptm) cc_final: 0.7435 (ptm) REVERT: BB 4 PHE cc_start: 0.8312 (m-80) cc_final: 0.7994 (m-80) REVERT: BB 37 PHE cc_start: 0.8635 (t80) cc_final: 0.8340 (t80) REVERT: BB 52 LYS cc_start: 0.7537 (tptp) cc_final: 0.7192 (tptp) REVERT: BD 154 ARG cc_start: 0.9164 (OUTLIER) cc_final: 0.8877 (ppt-90) REVERT: BD 203 ARG cc_start: 0.8989 (ttp-110) cc_final: 0.8181 (ttp-110) REVERT: BD 331 LYS cc_start: 0.9351 (OUTLIER) cc_final: 0.9124 (tmmm) REVERT: BD 392 GLU cc_start: 0.7889 (mm-30) cc_final: 0.7412 (mm-30) REVERT: BD 643 LYS cc_start: 0.9281 (tppp) cc_final: 0.9019 (tppp) REVERT: BD 657 GLU cc_start: 0.8178 (tt0) cc_final: 0.7972 (tt0) REVERT: BD 705 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.6998 (pp20) REVERT: BD 706 ILE cc_start: 0.8493 (mm) cc_final: 0.8232 (mm) REVERT: BD 789 LYS cc_start: 0.9319 (OUTLIER) cc_final: 0.8942 (mttm) REVERT: BD 842 MET cc_start: 0.8726 (mmm) cc_final: 0.8311 (tpp) REVERT: BD 882 GLU cc_start: 0.8185 (mp0) cc_final: 0.7963 (mp0) REVERT: BF 202 ARG cc_start: 0.9314 (ttp-110) cc_final: 0.8953 (ttp-110) REVERT: BG 112 GLU cc_start: 0.8659 (pp20) cc_final: 0.8384 (pp20) REVERT: BG 116 GLN cc_start: 0.8731 (mm-40) cc_final: 0.8299 (mm-40) REVERT: BH 17 TYR cc_start: 0.7985 (m-80) cc_final: 0.7483 (m-80) REVERT: BH 38 ARG cc_start: 0.9061 (ppp-140) cc_final: 0.8597 (ppt170) REVERT: BH 59 PHE cc_start: 0.9234 (m-10) cc_final: 0.8601 (m-80) REVERT: BH 77 MET cc_start: 0.8449 (mmp) cc_final: 0.8122 (tpp) REVERT: BH 113 ARG cc_start: 0.8875 (mpt-90) cc_final: 0.8600 (mpt-90) REVERT: BH 131 ARG cc_start: 0.9191 (ptp-110) cc_final: 0.8652 (mtm110) REVERT: BH 141 MET cc_start: 0.6143 (tpp) cc_final: 0.5563 (tpp) REVERT: BI 3 ASP cc_start: 0.7831 (p0) cc_final: 0.7349 (p0) REVERT: BI 10 ASN cc_start: 0.8237 (t0) cc_final: 0.7795 (t0) REVERT: BI 13 ASP cc_start: 0.9090 (m-30) cc_final: 0.8443 (t0) REVERT: BI 37 ARG cc_start: 0.8813 (tpp-160) cc_final: 0.8448 (mmt90) REVERT: BI 71 ASN cc_start: 0.7778 (t0) cc_final: 0.6823 (t0) REVERT: BI 131 GLN cc_start: 0.9244 (mm-40) cc_final: 0.8759 (mm110) REVERT: BI 149 MET cc_start: 0.9139 (OUTLIER) cc_final: 0.8929 (tpp) REVERT: BJ 38 ARG cc_start: 0.8654 (tmm-80) cc_final: 0.8125 (tmm-80) REVERT: BJ 85 MET cc_start: 0.9051 (OUTLIER) cc_final: 0.8811 (mpp) REVERT: BJ 124 GLU cc_start: 0.8642 (OUTLIER) cc_final: 0.8055 (pm20) REVERT: BK 2 GLN cc_start: 0.8665 (mp10) cc_final: 0.7686 (mt0) REVERT: BK 24 MET cc_start: 0.8593 (mmt) cc_final: 0.8104 (tpt) REVERT: BK 71 ASN cc_start: 0.7632 (t0) cc_final: 0.7262 (t0) REVERT: BK 78 TYR cc_start: 0.8567 (t80) cc_final: 0.7918 (t80) REVERT: BK 134 LYS cc_start: 0.8926 (ttmt) cc_final: 0.8691 (tptt) REVERT: BL 6 GLN cc_start: 0.8218 (pt0) cc_final: 0.7799 (pt0) REVERT: BL 38 ARG cc_start: 0.9224 (ttp-110) cc_final: 0.8964 (ttp-110) REVERT: BL 57 GLN cc_start: 0.9223 (tp-100) cc_final: 0.8607 (mp10) REVERT: BL 62 HIS cc_start: 0.9010 (m170) cc_final: 0.8664 (m170) REVERT: BL 83 ARG cc_start: 0.8779 (tmm-80) cc_final: 0.8370 (tmm-80) REVERT: BL 94 TYR cc_start: 0.8505 (m-80) cc_final: 0.8123 (m-80) REVERT: BL 109 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8663 (mm) REVERT: BL 154 ASP cc_start: 0.9256 (OUTLIER) cc_final: 0.9036 (t0) REVERT: BM 9 ILE cc_start: 0.9137 (OUTLIER) cc_final: 0.8878 (tp) REVERT: BM 72 MET cc_start: 0.8628 (tpp) cc_final: 0.8301 (tpp) REVERT: BM 78 TYR cc_start: 0.9128 (t80) cc_final: 0.8827 (t80) REVERT: BM 84 ASP cc_start: 0.9068 (m-30) cc_final: 0.8748 (m-30) REVERT: BM 86 ASP cc_start: 0.9250 (m-30) cc_final: 0.9011 (m-30) REVERT: BM 97 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9191 (tt) REVERT: BM 100 ASP cc_start: 0.8542 (t0) cc_final: 0.8124 (t0) REVERT: BM 117 ASN cc_start: 0.9224 (m-40) cc_final: 0.8915 (m-40) REVERT: BM 128 GLN cc_start: 0.8517 (pp30) cc_final: 0.8135 (pp30) REVERT: BM 154 ASP cc_start: 0.9220 (m-30) cc_final: 0.8952 (m-30) REVERT: BO 61 LYS cc_start: 0.9182 (mppt) cc_final: 0.8841 (mtmm) REVERT: BO 65 ILE cc_start: 0.9111 (OUTLIER) cc_final: 0.8910 (pt) REVERT: BO 77 MET cc_start: 0.8727 (mpm) cc_final: 0.8395 (mmm) REVERT: BO 105 GLU cc_start: 0.8808 (mm-30) cc_final: 0.8513 (tp30) REVERT: BO 128 GLN cc_start: 0.8985 (tp-100) cc_final: 0.8332 (tp-100) REVERT: BO 135 GLU cc_start: 0.8883 (OUTLIER) cc_final: 0.8539 (mm-30) REVERT: BP 10 ASN cc_start: 0.9282 (m110) cc_final: 0.9067 (m110) REVERT: BP 20 ASP cc_start: 0.8935 (p0) cc_final: 0.8682 (p0) REVERT: BP 36 LEU cc_start: 0.9473 (OUTLIER) cc_final: 0.9068 (mm) REVERT: BP 39 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.8494 (ptp90) REVERT: BP 135 GLU cc_start: 0.8305 (mp0) cc_final: 0.8086 (mp0) REVERT: BQ 27 LYS cc_start: 0.9075 (ptpp) cc_final: 0.8716 (ptpp) REVERT: BQ 88 TYR cc_start: 0.9188 (m-80) cc_final: 0.8899 (m-80) REVERT: BR 13 ASP cc_start: 0.9082 (t70) cc_final: 0.8834 (t0) REVERT: BR 143 GLU cc_start: 0.8743 (tp30) cc_final: 0.8541 (tm-30) REVERT: BS 1 MET cc_start: 0.8714 (ptm) cc_final: 0.8278 (ptm) REVERT: BS 5 ILE cc_start: 0.9290 (OUTLIER) cc_final: 0.8988 (pp) REVERT: BS 53 LYS cc_start: 0.9192 (tptt) cc_final: 0.8935 (tppt) REVERT: BS 67 ARG cc_start: 0.8697 (ttm110) cc_final: 0.8213 (mtm-85) REVERT: BS 85 LEU cc_start: 0.9676 (OUTLIER) cc_final: 0.9411 (mm) REVERT: BS 106 GLU cc_start: 0.8707 (tm-30) cc_final: 0.8472 (tt0) REVERT: BS 144 ASP cc_start: 0.8696 (OUTLIER) cc_final: 0.8370 (p0) REVERT: BU 24 ASP cc_start: 0.8880 (m-30) cc_final: 0.8634 (m-30) REVERT: BU 64 ASP cc_start: 0.9098 (p0) cc_final: 0.8881 (p0) REVERT: BU 100 ASP cc_start: 0.8144 (t0) cc_final: 0.7751 (t0) REVERT: BU 134 LYS cc_start: 0.9221 (ttpp) cc_final: 0.9005 (ttpt) REVERT: BU 154 ASP cc_start: 0.8899 (m-30) cc_final: 0.8422 (m-30) REVERT: BW 100 ASP cc_start: 0.8236 (t0) cc_final: 0.7916 (t0) REVERT: BW 134 LYS cc_start: 0.9449 (OUTLIER) cc_final: 0.8923 (ttmm) REVERT: BX 107 ARG cc_start: 0.8807 (mmm160) cc_final: 0.8379 (mmm160) REVERT: BX 114 GLU cc_start: 0.8025 (mp0) cc_final: 0.7663 (mp0) REVERT: BX 144 ASP cc_start: 0.8561 (p0) cc_final: 0.8205 (p0) REVERT: BY 14 GLU cc_start: 0.8589 (mp0) cc_final: 0.8348 (mp0) REVERT: BY 37 LEU cc_start: 0.9688 (OUTLIER) cc_final: 0.9406 (mp) REVERT: BY 88 TYR cc_start: 0.9012 (m-80) cc_final: 0.8394 (m-80) REVERT: BZ 10 ASN cc_start: 0.9443 (m110) cc_final: 0.8941 (m-40) REVERT: BZ 24 MET cc_start: 0.9132 (mmm) cc_final: 0.8742 (mmm) REVERT: BZ 26 LYS cc_start: 0.9569 (mtpp) cc_final: 0.9315 (mttp) REVERT: BZ 58 LYS cc_start: 0.9160 (tppt) cc_final: 0.8834 (ttmm) REVERT: BZ 72 MET cc_start: 0.8484 (mtp) cc_final: 0.8254 (ttt) REVERT: BZ 135 GLU cc_start: 0.8091 (pp20) cc_final: 0.7871 (pp20) REVERT: CB 6 LYS cc_start: 0.9338 (mmtp) cc_final: 0.9075 (mttp) REVERT: CB 10 ASN cc_start: 0.9011 (m-40) cc_final: 0.8569 (m-40) REVERT: CB 14 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8264 (mt-10) REVERT: CB 53 GLN cc_start: 0.8565 (OUTLIER) cc_final: 0.7955 (tm-30) REVERT: CB 100 ASP cc_start: 0.8446 (t0) cc_final: 0.7415 (t0) REVERT: CB 141 MET cc_start: 0.7889 (ppp) cc_final: 0.7346 (ppp) REVERT: CC 15 GLN cc_start: 0.9304 (OUTLIER) cc_final: 0.8780 (pm20) REVERT: CC 24 MET cc_start: 0.9106 (mmt) cc_final: 0.8873 (tpp) REVERT: CC 53 LYS cc_start: 0.9325 (ptmm) cc_final: 0.9031 (tttp) REVERT: CC 88 TYR cc_start: 0.9019 (m-80) cc_final: 0.8645 (m-80) REVERT: CC 106 GLU cc_start: 0.8931 (pt0) cc_final: 0.8468 (pt0) REVERT: CD 6 LYS cc_start: 0.9151 (mtpp) cc_final: 0.8852 (mtpp) REVERT: CD 24 ASP cc_start: 0.9286 (t70) cc_final: 0.9060 (t70) REVERT: CD 52 LYS cc_start: 0.8985 (tppp) cc_final: 0.8647 (tppp) REVERT: CD 56 ASP cc_start: 0.8852 (m-30) cc_final: 0.8443 (m-30) REVERT: CD 60 GLN cc_start: 0.9259 (pp30) cc_final: 0.9004 (pp30) REVERT: CD 73 TYR cc_start: 0.9086 (t80) cc_final: 0.8491 (t80) REVERT: CD 85 MET cc_start: 0.8979 (mtp) cc_final: 0.8726 (mtp) REVERT: CD 88 TYR cc_start: 0.9151 (m-80) cc_final: 0.8848 (m-80) REVERT: CE 2 GLN cc_start: 0.7892 (tm-30) cc_final: 0.7053 (tm-30) REVERT: CE 15 GLN cc_start: 0.8803 (OUTLIER) cc_final: 0.8478 (pp30) REVERT: CE 17 LYS cc_start: 0.9344 (mtpt) cc_final: 0.8955 (mtmm) REVERT: CE 24 MET cc_start: 0.9400 (mmm) cc_final: 0.8889 (mmm) REVERT: CE 39 ARG cc_start: 0.8895 (mtm-85) cc_final: 0.8514 (mtm-85) REVERT: CE 82 ILE cc_start: 0.9467 (OUTLIER) cc_final: 0.8856 (mp) REVERT: CE 86 ASP cc_start: 0.9148 (m-30) cc_final: 0.8772 (m-30) REVERT: CE 100 ASP cc_start: 0.8447 (t0) cc_final: 0.7995 (t0) REVERT: CE 128 GLN cc_start: 0.9310 (mt0) cc_final: 0.9078 (mm-40) REVERT: CE 147 LYS cc_start: 0.9618 (pptt) cc_final: 0.9406 (pptt) REVERT: CF 6 LYS cc_start: 0.9211 (OUTLIER) cc_final: 0.8967 (mmmm) REVERT: CF 27 LYS cc_start: 0.9337 (mmtt) cc_final: 0.9081 (mmpt) REVERT: CF 60 GLN cc_start: 0.8536 (pp30) cc_final: 0.8246 (pp30) REVERT: CF 61 LYS cc_start: 0.9649 (OUTLIER) cc_final: 0.9344 (ttpt) REVERT: CF 145 ASP cc_start: 0.9291 (m-30) cc_final: 0.9020 (m-30) REVERT: CF 148 GLU cc_start: 0.8949 (tp30) cc_final: 0.8223 (tp30) REVERT: CG 15 GLN cc_start: 0.8365 (pp30) cc_final: 0.7889 (pp30) REVERT: CG 17 LYS cc_start: 0.8744 (mtmp) cc_final: 0.8505 (mtmm) REVERT: CG 26 LYS cc_start: 0.9427 (mtpp) cc_final: 0.9203 (mtmm) REVERT: CG 54 GLU cc_start: 0.8529 (tp30) cc_final: 0.8057 (tp30) REVERT: CG 58 LYS cc_start: 0.9372 (mtpt) cc_final: 0.8668 (mtpm) REVERT: CG 86 ASP cc_start: 0.8734 (m-30) cc_final: 0.8445 (m-30) REVERT: CG 105 ASP cc_start: 0.8498 (p0) cc_final: 0.8235 (p0) REVERT: CG 106 GLU cc_start: 0.8703 (tm-30) cc_final: 0.8360 (pp20) REVERT: CG 114 GLU cc_start: 0.9156 (pm20) cc_final: 0.8913 (pm20) REVERT: CI 2 ARG cc_start: 0.8098 (mtm-85) cc_final: 0.7598 (mpt90) REVERT: CI 3 MET cc_start: 0.8078 (ttm) cc_final: 0.7756 (ttm) REVERT: CI 4 PHE cc_start: 0.8366 (m-80) cc_final: 0.8014 (m-80) REVERT: CI 37 PHE cc_start: 0.9025 (t80) cc_final: 0.8622 (t80) REVERT: CI 44 MET cc_start: 0.9034 (mtm) cc_final: 0.8748 (ptt) REVERT: CI 46 MET cc_start: 0.8868 (mmm) cc_final: 0.8535 (mpt) REVERT: CJ 3 MET cc_start: 0.7930 (mmm) cc_final: 0.7621 (mmm) REVERT: CJ 5 ARG cc_start: 0.8605 (ttm-80) cc_final: 0.8183 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9097 (m) cc_final: 0.8828 (p) REVERT: CJ 9 CYS cc_start: 0.8949 (t) cc_final: 0.8690 (t) REVERT: CJ 54 GLU cc_start: 0.7732 (pp20) cc_final: 0.7343 (pp20) REVERT: CL 60 LEU cc_start: 0.9721 (OUTLIER) cc_final: 0.9496 (mm) REVERT: CL 70 ARG cc_start: 0.9165 (mtp-110) cc_final: 0.8823 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9230 (m-80) cc_final: 0.8784 (m-80) REVERT: CL 202 MET cc_start: 0.9161 (OUTLIER) cc_final: 0.8942 (mtp) REVERT: CL 209 TYR cc_start: 0.7868 (t80) cc_final: 0.7582 (t80) REVERT: CL 313 ASP cc_start: 0.8362 (m-30) cc_final: 0.7864 (m-30) REVERT: CL 331 LYS cc_start: 0.9187 (tmtm) cc_final: 0.8964 (tmmm) REVERT: CL 590 LYS cc_start: 0.8983 (mmtp) cc_final: 0.8723 (mmtm) REVERT: CL 779 GLU cc_start: 0.8415 (tp30) cc_final: 0.7976 (tp30) REVERT: CN 243 GLU cc_start: 0.8752 (tp30) cc_final: 0.8548 (tp30) REVERT: CO 108 ASN cc_start: 0.9262 (m-40) cc_final: 0.8753 (m-40) REVERT: CP 10 ASN cc_start: 0.8956 (m-40) cc_final: 0.8752 (m-40) REVERT: CP 23 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9080 (mm) REVERT: CP 41 GLU cc_start: 0.8857 (OUTLIER) cc_final: 0.8531 (pm20) REVERT: CP 64 ASP cc_start: 0.9116 (p0) cc_final: 0.8814 (p0) REVERT: CP 105 GLU cc_start: 0.8602 (pt0) cc_final: 0.8125 (pt0) REVERT: CP 141 MET cc_start: 0.7694 (ttp) cc_final: 0.7080 (ttp) REVERT: CP 145 ASP cc_start: 0.7805 (OUTLIER) cc_final: 0.7140 (p0) REVERT: CP 160 MET cc_start: 0.8825 (tpp) cc_final: 0.8554 (ttp) REVERT: CQ 13 ASP cc_start: 0.8837 (t0) cc_final: 0.8597 (t0) REVERT: CQ 39 ARG cc_start: 0.8542 (ptt-90) cc_final: 0.8223 (ptt-90) REVERT: CQ 100 ASP cc_start: 0.8492 (t70) cc_final: 0.8102 (t0) REVERT: CQ 113 LYS cc_start: 0.9141 (ptmm) cc_final: 0.8673 (tttm) REVERT: CQ 117 ASN cc_start: 0.9449 (m110) cc_final: 0.9020 (m110) REVERT: CQ 135 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8463 (mp0) REVERT: CR 14 GLU cc_start: 0.8861 (tt0) cc_final: 0.8520 (tt0) REVERT: CR 17 TYR cc_start: 0.8848 (OUTLIER) cc_final: 0.7226 (t80) REVERT: CR 60 GLN cc_start: 0.8452 (pp30) cc_final: 0.8108 (pp30) REVERT: CR 109 LEU cc_start: 0.9023 (tp) cc_final: 0.8753 (tt) REVERT: CR 145 ASP cc_start: 0.8840 (m-30) cc_final: 0.8371 (t0) REVERT: CR 159 LYS cc_start: 0.8883 (ttmm) cc_final: 0.8642 (ptmm) REVERT: CS 10 ASN cc_start: 0.8846 (m110) cc_final: 0.8566 (m-40) REVERT: CS 15 GLN cc_start: 0.8876 (pm20) cc_final: 0.8526 (pm20) REVERT: CS 28 LYS cc_start: 0.9412 (mmpt) cc_final: 0.9212 (mmpt) REVERT: CS 106 GLU cc_start: 0.7758 (tm-30) cc_final: 0.7448 (tm-30) REVERT: CT 61 LYS cc_start: 0.9319 (ttpt) cc_final: 0.9024 (ttmt) REVERT: CT 86 ASP cc_start: 0.9130 (t70) cc_final: 0.8868 (t0) REVERT: CT 128 GLN cc_start: 0.9132 (tp40) cc_final: 0.8741 (tp-100) REVERT: CT 134 LYS cc_start: 0.9373 (OUTLIER) cc_final: 0.9159 (tttt) REVERT: CT 141 MET cc_start: 0.8304 (OUTLIER) cc_final: 0.8002 (tmm) REVERT: CU 15 GLN cc_start: 0.8502 (OUTLIER) cc_final: 0.8084 (pp30) REVERT: CU 25 ASP cc_start: 0.8811 (m-30) cc_final: 0.8494 (m-30) REVERT: CU 28 LYS cc_start: 0.9118 (mttp) cc_final: 0.8673 (mtmp) REVERT: CU 154 ASP cc_start: 0.8782 (m-30) cc_final: 0.8533 (m-30) REVERT: CW 5 THR cc_start: 0.9139 (m) cc_final: 0.8730 (p) REVERT: CW 10 ASN cc_start: 0.9154 (t160) cc_final: 0.8836 (t0) REVERT: CW 22 GLU cc_start: 0.8642 (mt-10) cc_final: 0.8421 (mt-10) REVERT: CW 23 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9184 (mm) REVERT: CW 60 GLN cc_start: 0.8854 (mt0) cc_final: 0.8532 (mp10) REVERT: CW 77 MET cc_start: 0.7236 (mpp) cc_final: 0.6944 (mpp) REVERT: CW 105 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8148 (mm-30) REVERT: CW 132 GLU cc_start: 0.8699 (mm-30) cc_final: 0.8429 (mm-30) REVERT: CX 24 MET cc_start: 0.8361 (mmm) cc_final: 0.8134 (mmm) REVERT: CX 47 ASN cc_start: 0.9252 (p0) cc_final: 0.9038 (p0) REVERT: CY 22 GLU cc_start: 0.8718 (mt-10) cc_final: 0.8291 (mp0) REVERT: CZ 106 GLU cc_start: 0.8722 (tt0) cc_final: 0.8480 (tt0) REVERT: CZ 148 GLU cc_start: 0.8595 (mm-30) cc_final: 0.8349 (mp0) REVERT: DA 10 ASN cc_start: 0.8886 (t0) cc_final: 0.8610 (t0) REVERT: DB 39 ARG cc_start: 0.8766 (mtm110) cc_final: 0.8516 (ptp-110) REVERT: DB 54 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8733 (mm-30) REVERT: DB 78 TYR cc_start: 0.7661 (t80) cc_final: 0.7348 (t80) REVERT: DB 113 LYS cc_start: 0.9306 (ttpp) cc_final: 0.8962 (tmmt) REVERT: DF 209 LYS cc_start: 0.9316 (mppt) cc_final: 0.9098 (mppt) REVERT: DF 214 ASN cc_start: 0.8654 (t0) cc_final: 0.8299 (t0) REVERT: DF 216 MET cc_start: 0.8820 (mmp) cc_final: 0.8431 (mmm) REVERT: DF 221 MET cc_start: 0.8411 (OUTLIER) cc_final: 0.7866 (tpt) REVERT: DG 6 LYS cc_start: 0.9433 (mmmt) cc_final: 0.9105 (mmmm) REVERT: DG 14 GLU cc_start: 0.7654 (pt0) cc_final: 0.7307 (pt0) REVERT: DG 22 GLU cc_start: 0.8802 (mp0) cc_final: 0.8132 (mp0) REVERT: DG 53 GLN cc_start: 0.9135 (mt0) cc_final: 0.8854 (mt0) REVERT: DG 104 ILE cc_start: 0.9213 (pt) cc_final: 0.8969 (pp) REVERT: DG 106 GLU cc_start: 0.8380 (mt-10) cc_final: 0.8113 (mt-10) REVERT: DG 123 ILE cc_start: 0.8312 (OUTLIER) cc_final: 0.7884 (mm) REVERT: DG 160 MET cc_start: 0.8859 (tmm) cc_final: 0.8403 (tmm) REVERT: DH 1 MET cc_start: 0.8675 (ppp) cc_final: 0.7972 (ppp) REVERT: DH 15 GLN cc_start: 0.8734 (pp30) cc_final: 0.8400 (pp30) REVERT: DH 17 LYS cc_start: 0.9116 (ptpt) cc_final: 0.8838 (ptpp) REVERT: DH 50 THR cc_start: 0.9124 (OUTLIER) cc_final: 0.8792 (m) REVERT: DH 54 GLU cc_start: 0.8679 (OUTLIER) cc_final: 0.8433 (pm20) REVERT: DH 82 ILE cc_start: 0.9532 (mm) cc_final: 0.9014 (mm) REVERT: DH 86 ASP cc_start: 0.8839 (m-30) cc_final: 0.8406 (m-30) REVERT: DH 100 ASP cc_start: 0.8038 (t0) cc_final: 0.7738 (t0) REVERT: DH 149 MET cc_start: 0.8911 (OUTLIER) cc_final: 0.8667 (tpp) REVERT: DI 6 LYS cc_start: 0.9509 (tppp) cc_final: 0.9288 (tppp) REVERT: DI 75 GLU cc_start: 0.8712 (tm-30) cc_final: 0.8323 (tm-30) REVERT: DI 105 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8608 (tp30) REVERT: DI 134 LYS cc_start: 0.9330 (tttm) cc_final: 0.8977 (tttm) REVERT: DI 135 GLU cc_start: 0.8826 (tm-30) cc_final: 0.8533 (tm-30) REVERT: DI 148 GLU cc_start: 0.8911 (tt0) cc_final: 0.8514 (tm-30) REVERT: DI 152 TYR cc_start: 0.9102 (m-80) cc_final: 0.8748 (m-80) REVERT: DI 154 ASP cc_start: 0.8997 (m-30) cc_final: 0.8759 (m-30) REVERT: DJ 2 GLN cc_start: 0.9198 (pt0) cc_final: 0.8492 (pt0) REVERT: DJ 10 ASN cc_start: 0.9415 (m110) cc_final: 0.9061 (m110) REVERT: DJ 13 ASP cc_start: 0.9094 (t70) cc_final: 0.8882 (t0) REVERT: DJ 24 MET cc_start: 0.9382 (mmp) cc_final: 0.9126 (mmp) REVERT: DJ 25 ASP cc_start: 0.9322 (m-30) cc_final: 0.8944 (m-30) REVERT: DJ 28 LYS cc_start: 0.9516 (mtmm) cc_final: 0.9313 (mtmm) REVERT: DJ 39 ARG cc_start: 0.8494 (mtm-85) cc_final: 0.8139 (mtm-85) REVERT: DJ 54 GLU cc_start: 0.8531 (tm-30) cc_final: 0.8145 (tm-30) REVERT: DJ 73 TYR cc_start: 0.7444 (t80) cc_final: 0.7030 (t80) REVERT: DJ 96 MET cc_start: 0.8832 (tmm) cc_final: 0.8424 (tmt) REVERT: DJ 100 ASP cc_start: 0.8627 (t70) cc_final: 0.8271 (t70) REVERT: DJ 106 GLU cc_start: 0.8976 (OUTLIER) cc_final: 0.8744 (tp30) REVERT: DK 22 GLU cc_start: 0.8576 (mt-10) cc_final: 0.7644 (mt-10) REVERT: DK 24 ASP cc_start: 0.8812 (p0) cc_final: 0.8585 (p0) REVERT: DK 105 GLU cc_start: 0.8455 (tp30) cc_final: 0.8127 (tp30) REVERT: DK 132 GLU cc_start: 0.8741 (mm-30) cc_final: 0.7123 (mm-30) REVERT: DK 135 GLU cc_start: 0.9057 (mm-30) cc_final: 0.8681 (mt-10) REVERT: DK 160 MET cc_start: 0.8393 (tpp) cc_final: 0.8133 (ttm) REVERT: DL 13 ASP cc_start: 0.8542 (t0) cc_final: 0.8217 (t0) REVERT: DL 113 LYS cc_start: 0.8708 (tptm) cc_final: 0.8334 (tptm) REVERT: DL 154 ASP cc_start: 0.8977 (m-30) cc_final: 0.8695 (m-30) REVERT: DL 155 TYR cc_start: 0.9175 (t80) cc_final: 0.8839 (t80) REVERT: DN 23 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9111 (mm) REVERT: DN 50 ILE cc_start: 0.8934 (tp) cc_final: 0.8665 (tp) REVERT: DN 56 ASP cc_start: 0.8973 (t0) cc_final: 0.8747 (t0) REVERT: DN 76 GLU cc_start: 0.6347 (OUTLIER) cc_final: 0.5610 (tp30) REVERT: DN 77 MET cc_start: 0.8940 (mmt) cc_final: 0.8335 (mmp) REVERT: DN 100 ASP cc_start: 0.8697 (t70) cc_final: 0.8382 (t70) REVERT: DN 132 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7478 (mt-10) REVERT: DO 2 GLN cc_start: 0.8764 (pp30) cc_final: 0.8166 (pp30) REVERT: DO 15 GLN cc_start: 0.9343 (mp10) cc_final: 0.9026 (pm20) REVERT: DO 31 PHE cc_start: 0.8473 (m-80) cc_final: 0.7968 (m-80) REVERT: DO 54 GLU cc_start: 0.8885 (OUTLIER) cc_final: 0.8513 (mm-30) REVERT: DO 64 ASP cc_start: 0.9021 (p0) cc_final: 0.8565 (p0) REVERT: DO 77 ARG cc_start: 0.8104 (ptp-170) cc_final: 0.7675 (ptt90) REVERT: DO 88 TYR cc_start: 0.8760 (m-80) cc_final: 0.8222 (m-80) REVERT: DO 100 ASP cc_start: 0.8459 (t0) cc_final: 0.7498 (t0) REVERT: DO 131 GLN cc_start: 0.8643 (mm110) cc_final: 0.8240 (mm110) REVERT: DO 147 LYS cc_start: 0.9226 (ptpp) cc_final: 0.8852 (ptpp) REVERT: DP 22 GLU cc_start: 0.8668 (mt-10) cc_final: 0.8172 (mt-10) REVERT: DP 109 LEU cc_start: 0.9536 (tp) cc_final: 0.9221 (tp) REVERT: DP 154 ASP cc_start: 0.8834 (m-30) cc_final: 0.8521 (m-30) REVERT: DQ 15 GLN cc_start: 0.8424 (pp30) cc_final: 0.7870 (pp30) REVERT: DQ 17 LYS cc_start: 0.8800 (mtpt) cc_final: 0.8552 (mtmm) REVERT: DQ 25 ASP cc_start: 0.8956 (m-30) cc_final: 0.8710 (m-30) REVERT: DQ 28 LYS cc_start: 0.9259 (mppt) cc_final: 0.8969 (mtmm) REVERT: DQ 106 GLU cc_start: 0.8846 (tm-30) cc_final: 0.8535 (tm-30) REVERT: DQ 149 MET cc_start: 0.9516 (mmm) cc_final: 0.9305 (mmm) REVERT: DR 52 LYS cc_start: 0.9113 (mmtp) cc_final: 0.8849 (mmmm) REVERT: DR 105 GLU cc_start: 0.8472 (tm-30) cc_final: 0.8120 (tm-30) REVERT: DR 134 LYS cc_start: 0.9189 (ttpp) cc_final: 0.8983 (ttpp) REVERT: DR 154 ASP cc_start: 0.9096 (m-30) cc_final: 0.8699 (m-30) REVERT: DS 86 ASP cc_start: 0.8738 (m-30) cc_final: 0.8495 (m-30) REVERT: DS 113 LYS cc_start: 0.9026 (tppp) cc_final: 0.8709 (tppp) REVERT: DS 117 ASN cc_start: 0.9197 (m-40) cc_final: 0.8970 (m-40) REVERT: DS 131 GLN cc_start: 0.8943 (mm-40) cc_final: 0.8697 (mm110) REVERT: DV 238 GLN cc_start: 0.8834 (tp40) cc_final: 0.8467 (mm110) REVERT: DW 241 ASN cc_start: 0.8799 (p0) cc_final: 0.8503 (p0) outliers start: 521 outliers final: 275 residues processed: 3696 average time/residue: 1.7153 time to fit residues: 8818.2223 Evaluate side-chains 3642 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 3301 time to evaluate : 8.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 18 LEU Chi-restraints excluded: chain AA residue 66 VAL Chi-restraints excluded: chain AA residue 86 ASP Chi-restraints excluded: chain AA residue 89 LEU Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AA residue 104 ILE Chi-restraints excluded: chain AA residue 160 MET Chi-restraints excluded: chain AB residue 64 ASP Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AB residue 160 LEU Chi-restraints excluded: chain AC residue 4 VAL Chi-restraints excluded: chain AC residue 64 ASP Chi-restraints excluded: chain AC residue 102 THR Chi-restraints excluded: chain AC residue 132 GLU Chi-restraints excluded: chain AD residue 6 THR Chi-restraints excluded: chain AD residue 45 SER Chi-restraints excluded: chain AD residue 115 THR Chi-restraints excluded: chain AE residue 27 GLN Chi-restraints excluded: chain AE residue 31 THR Chi-restraints excluded: chain AE residue 53 GLN Chi-restraints excluded: chain AE residue 62 HIS Chi-restraints excluded: chain AE residue 88 TYR Chi-restraints excluded: chain AE residue 101 LYS Chi-restraints excluded: chain AE residue 156 ILE Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 39 ARG Chi-restraints excluded: chain AF residue 58 LYS Chi-restraints excluded: chain AF residue 66 THR Chi-restraints excluded: chain AF residue 72 MET Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AH residue 134 LYS Chi-restraints excluded: chain AI residue 54 GLU Chi-restraints excluded: chain AI residue 144 ASP Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AJ residue 98 SER Chi-restraints excluded: chain AJ residue 105 GLU Chi-restraints excluded: chain AJ residue 160 MET Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AL residue 53 LYS Chi-restraints excluded: chain AL residue 106 GLU Chi-restraints excluded: chain AL residue 135 GLU Chi-restraints excluded: chain AN residue 8 ILE Chi-restraints excluded: chain AN residue 41 GLU Chi-restraints excluded: chain AN residue 76 GLU Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 72 MET Chi-restraints excluded: chain AO residue 133 ILE Chi-restraints excluded: chain AP residue 9 VAL Chi-restraints excluded: chain AP residue 49 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 104 ILE Chi-restraints excluded: chain AP residue 135 GLU Chi-restraints excluded: chain AQ residue 1 MET Chi-restraints excluded: chain AQ residue 47 ASN Chi-restraints excluded: chain AQ residue 137 THR Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AR residue 80 THR Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 53 LYS Chi-restraints excluded: chain AU residue 93 THR Chi-restraints excluded: chain AU residue 106 GLU Chi-restraints excluded: chain AU residue 115 THR Chi-restraints excluded: chain AU residue 149 MET Chi-restraints excluded: chain AU residue 154 ASP Chi-restraints excluded: chain AU residue 161 SER Chi-restraints excluded: chain AV residue 89 LEU Chi-restraints excluded: chain AV residue 121 THR Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 15 GLN Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 72 MET Chi-restraints excluded: chain AW residue 160 LEU Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AX residue 159 LYS Chi-restraints excluded: chain AY residue 126 THR Chi-restraints excluded: chain AZ residue 14 GLU Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain AZ residue 58 LEU Chi-restraints excluded: chain AZ residue 78 THR Chi-restraints excluded: chain AZ residue 118 SER Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 66 LEU Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 154 ARG Chi-restraints excluded: chain BD residue 252 GLU Chi-restraints excluded: chain BD residue 331 LYS Chi-restraints excluded: chain BD residue 343 LEU Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 524 VAL Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 649 PHE Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 705 GLU Chi-restraints excluded: chain BD residue 721 THR Chi-restraints excluded: chain BD residue 789 LYS Chi-restraints excluded: chain BD residue 831 LEU Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BF residue 225 ILE Chi-restraints excluded: chain BF residue 235 VAL Chi-restraints excluded: chain BH residue 43 LEU Chi-restraints excluded: chain BH residue 75 GLU Chi-restraints excluded: chain BH residue 119 LEU Chi-restraints excluded: chain BI residue 149 MET Chi-restraints excluded: chain BJ residue 49 THR Chi-restraints excluded: chain BJ residue 58 LEU Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 85 MET Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BJ residue 124 GLU Chi-restraints excluded: chain BK residue 38 VAL Chi-restraints excluded: chain BK residue 67 ARG Chi-restraints excluded: chain BK residue 72 MET Chi-restraints excluded: chain BK residue 151 VAL Chi-restraints excluded: chain BK residue 160 LEU Chi-restraints excluded: chain BL residue 3 VAL Chi-restraints excluded: chain BL residue 20 SER Chi-restraints excluded: chain BL residue 85 TYR Chi-restraints excluded: chain BL residue 109 LEU Chi-restraints excluded: chain BL residue 154 ASP Chi-restraints excluded: chain BM residue 5 ILE Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 9 ILE Chi-restraints excluded: chain BM residue 66 THR Chi-restraints excluded: chain BM residue 74 THR Chi-restraints excluded: chain BM residue 96 MET Chi-restraints excluded: chain BM residue 97 LEU Chi-restraints excluded: chain BM residue 119 LEU Chi-restraints excluded: chain BO residue 39 ILE Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 65 ILE Chi-restraints excluded: chain BO residue 97 VAL Chi-restraints excluded: chain BO residue 135 GLU Chi-restraints excluded: chain BP residue 36 LEU Chi-restraints excluded: chain BP residue 39 ARG Chi-restraints excluded: chain BQ residue 9 VAL Chi-restraints excluded: chain BQ residue 97 VAL Chi-restraints excluded: chain BR residue 5 VAL Chi-restraints excluded: chain BR residue 50 THR Chi-restraints excluded: chain BR residue 75 THR Chi-restraints excluded: chain BR residue 144 ASP Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BR residue 160 MET Chi-restraints excluded: chain BS residue 3 ASP Chi-restraints excluded: chain BS residue 5 ILE Chi-restraints excluded: chain BS residue 25 ASP Chi-restraints excluded: chain BS residue 64 ASP Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 103 ILE Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BS residue 144 ASP Chi-restraints excluded: chain BU residue 61 LYS Chi-restraints excluded: chain BU residue 145 ASP Chi-restraints excluded: chain BV residue 36 LEU Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BW residue 97 VAL Chi-restraints excluded: chain BW residue 134 LYS Chi-restraints excluded: chain BW residue 135 GLU Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BX residue 64 ASP Chi-restraints excluded: chain BX residue 74 THR Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 49 THR Chi-restraints excluded: chain BY residue 130 VAL Chi-restraints excluded: chain BZ residue 17 LYS Chi-restraints excluded: chain BZ residue 64 ASP Chi-restraints excluded: chain BZ residue 123 ILE Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain BZ residue 147 LYS Chi-restraints excluded: chain CB residue 23 LEU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CB residue 91 LEU Chi-restraints excluded: chain CB residue 126 VAL Chi-restraints excluded: chain CB residue 130 VAL Chi-restraints excluded: chain CC residue 15 GLN Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CD residue 89 LEU Chi-restraints excluded: chain CE residue 15 GLN Chi-restraints excluded: chain CE residue 25 ASP Chi-restraints excluded: chain CE residue 82 ILE Chi-restraints excluded: chain CF residue 6 LYS Chi-restraints excluded: chain CF residue 49 THR Chi-restraints excluded: chain CF residue 61 LYS Chi-restraints excluded: chain CF residue 102 THR Chi-restraints excluded: chain CF residue 119 LEU Chi-restraints excluded: chain CG residue 50 THR Chi-restraints excluded: chain CG residue 126 THR Chi-restraints excluded: chain CG residue 161 SER Chi-restraints excluded: chain CI residue 49 LYS Chi-restraints excluded: chain CI residue 57 THR Chi-restraints excluded: chain CJ residue 31 VAL Chi-restraints excluded: chain CJ residue 34 ASP Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 35 LEU Chi-restraints excluded: chain CL residue 55 GLU Chi-restraints excluded: chain CL residue 60 LEU Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 185 VAL Chi-restraints excluded: chain CL residue 202 MET Chi-restraints excluded: chain CL residue 228 LEU Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 711 ASN Chi-restraints excluded: chain CL residue 726 LEU Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 232 ILE Chi-restraints excluded: chain CN residue 239 ASN Chi-restraints excluded: chain CN residue 245 SER Chi-restraints excluded: chain CN residue 246 VAL Chi-restraints excluded: chain CO residue 84 SER Chi-restraints excluded: chain CO residue 97 ASN Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 41 GLU Chi-restraints excluded: chain CP residue 49 THR Chi-restraints excluded: chain CP residue 145 ASP Chi-restraints excluded: chain CQ residue 15 GLN Chi-restraints excluded: chain CQ residue 110 ASN Chi-restraints excluded: chain CQ residue 133 ILE Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 17 TYR Chi-restraints excluded: chain CR residue 25 ARG Chi-restraints excluded: chain CR residue 37 LEU Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 78 THR Chi-restraints excluded: chain CR residue 81 CYS Chi-restraints excluded: chain CS residue 5 ILE Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CS residue 161 SER Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 58 LEU Chi-restraints excluded: chain CT residue 134 LYS Chi-restraints excluded: chain CT residue 141 MET Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CU residue 15 GLN Chi-restraints excluded: chain CU residue 106 GLU Chi-restraints excluded: chain CU residue 126 THR Chi-restraints excluded: chain CU residue 156 ILE Chi-restraints excluded: chain CW residue 9 VAL Chi-restraints excluded: chain CW residue 23 LEU Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 76 GLU Chi-restraints excluded: chain CW residue 86 ASP Chi-restraints excluded: chain CX residue 5 ILE Chi-restraints excluded: chain CX residue 126 THR Chi-restraints excluded: chain CX residue 137 THR Chi-restraints excluded: chain CX residue 140 LEU Chi-restraints excluded: chain CX residue 144 ASP Chi-restraints excluded: chain CX residue 151 VAL Chi-restraints excluded: chain CY residue 3 ILE Chi-restraints excluded: chain CY residue 49 THR Chi-restraints excluded: chain CY residue 100 ASP Chi-restraints excluded: chain CY residue 129 SER Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain CZ residue 137 THR Chi-restraints excluded: chain DA residue 52 LYS Chi-restraints excluded: chain DA residue 80 THR Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 63 SER Chi-restraints excluded: chain DB residue 77 ARG Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DD residue 14 THR Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 196 TRP Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DF residue 196 TRP Chi-restraints excluded: chain DF residue 221 MET Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 43 LEU Chi-restraints excluded: chain DG residue 123 ILE Chi-restraints excluded: chain DH residue 50 THR Chi-restraints excluded: chain DH residue 54 GLU Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DH residue 149 MET Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 17 TYR Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 145 ASP Chi-restraints excluded: chain DJ residue 106 GLU Chi-restraints excluded: chain DJ residue 137 THR Chi-restraints excluded: chain DJ residue 161 SER Chi-restraints excluded: chain DK residue 97 VAL Chi-restraints excluded: chain DK residue 118 SER Chi-restraints excluded: chain DK residue 134 LYS Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DL residue 126 THR Chi-restraints excluded: chain DN residue 23 LEU Chi-restraints excluded: chain DN residue 49 THR Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DN residue 130 VAL Chi-restraints excluded: chain DN residue 161 SER Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 53 LYS Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 63 SER Chi-restraints excluded: chain DO residue 96 MET Chi-restraints excluded: chain DO residue 104 LEU Chi-restraints excluded: chain DO residue 126 THR Chi-restraints excluded: chain DO residue 133 ILE Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 60 GLN Chi-restraints excluded: chain DP residue 85 MET Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DQ residue 105 ASP Chi-restraints excluded: chain DQ residue 112 LEU Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DS residue 144 ASP Chi-restraints excluded: chain DU residue 12 SER Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 44 MET Chi-restraints excluded: chain DU residue 53 VAL Chi-restraints excluded: chain DV residue 200 VAL Chi-restraints excluded: chain DV residue 201 ARG Chi-restraints excluded: chain DV residue 217 ASN Chi-restraints excluded: chain DV residue 239 ASN Chi-restraints excluded: chain DW residue 200 VAL Chi-restraints excluded: chain DW residue 219 LEU Chi-restraints excluded: chain DW residue 239 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 812 optimal weight: 10.0000 chunk 524 optimal weight: 7.9990 chunk 784 optimal weight: 6.9990 chunk 395 optimal weight: 7.9990 chunk 257 optimal weight: 5.9990 chunk 254 optimal weight: 10.0000 chunk 834 optimal weight: 7.9990 chunk 894 optimal weight: 0.9990 chunk 649 optimal weight: 10.0000 chunk 122 optimal weight: 7.9990 chunk 1031 optimal weight: 5.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** AC 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 53 GLN ** AD 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AD 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 80 GLN AE 147 ASN AH 53 GLN ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 10 ASN ** AL 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 47 ASN ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN ** AU 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 2 GLN AY 10 ASN ** AY 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 40 GLN ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 116 GLN ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 128 GLN ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 14 GLN BL 35 GLN ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 128 GLN BZ 128 GLN ** CC 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CC 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CF 53 GLN ** CG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 696 GLN ** CN 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CQ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CU 128 GLN ** CX 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CX 128 GLN CZ 15 GLN ** DJ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DO 117 ASN DP 10 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8763 moved from start: 0.3754 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 109592 Z= 0.350 Angle : 0.838 15.556 148508 Z= 0.413 Chirality : 0.046 0.358 16682 Planarity : 0.005 0.078 19044 Dihedral : 8.352 89.866 18604 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 20.71 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.81 % Favored : 97.17 % Rotamer: Outliers : 4.74 % Allowed : 31.68 % Favored : 63.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.07), residues: 13580 helix: 1.32 (0.05), residues: 10252 sheet: 0.64 (0.58), residues: 86 loop : -0.75 (0.11), residues: 3242 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRPBL 87 HIS 0.004 0.001 HISBD 596 PHE 0.040 0.002 PHEAV 59 TYR 0.036 0.002 TYRDO 73 ARG 0.018 0.001 ARGDD 59 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3918 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 522 poor density : 3396 time to evaluate : 8.935 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 25 ARG cc_start: 0.8944 (OUTLIER) cc_final: 0.8672 (ttm-80) REVERT: AA 27 LYS cc_start: 0.9459 (mtpm) cc_final: 0.9021 (mttp) REVERT: AA 57 ARG cc_start: 0.8330 (mmm160) cc_final: 0.7687 (mmm160) REVERT: AA 73 TYR cc_start: 0.7687 (t80) cc_final: 0.7422 (t80) REVERT: AA 80 THR cc_start: 0.8062 (p) cc_final: 0.7736 (t) REVERT: AA 106 GLU cc_start: 0.8851 (pt0) cc_final: 0.8019 (pt0) REVERT: AA 114 GLU cc_start: 0.9235 (mp0) cc_final: 0.8711 (mp0) REVERT: AA 128 GLN cc_start: 0.9292 (tp-100) cc_final: 0.8984 (tp-100) REVERT: AA 135 GLU cc_start: 0.8270 (mp0) cc_final: 0.8059 (mp0) REVERT: AA 160 MET cc_start: 0.8088 (OUTLIER) cc_final: 0.7369 (tmt) REVERT: AB 1 MET cc_start: 0.6959 (pmt) cc_final: 0.6631 (pmm) REVERT: AB 3 ASP cc_start: 0.8156 (p0) cc_final: 0.7358 (p0) REVERT: AB 13 ASP cc_start: 0.9149 (t70) cc_final: 0.8765 (t70) REVERT: AB 39 ARG cc_start: 0.9305 (ttp80) cc_final: 0.8980 (ptp-110) REVERT: AB 75 THR cc_start: 0.9064 (p) cc_final: 0.8844 (t) REVERT: AB 100 ASP cc_start: 0.7922 (m-30) cc_final: 0.7128 (m-30) REVERT: AB 106 GLU cc_start: 0.9006 (tm-30) cc_final: 0.8328 (tp30) REVERT: AB 117 ASN cc_start: 0.9431 (m110) cc_final: 0.9087 (m110) REVERT: AB 123 ILE cc_start: 0.8652 (mp) cc_final: 0.8349 (OUTLIER) REVERT: AB 131 GLN cc_start: 0.9167 (mm-40) cc_final: 0.8824 (mm-40) REVERT: AB 148 GLU cc_start: 0.8785 (tt0) cc_final: 0.8497 (mt-10) REVERT: AB 154 ASP cc_start: 0.9197 (m-30) cc_final: 0.8859 (p0) REVERT: AB 160 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.8894 (tm) REVERT: AC 85 MET cc_start: 0.9343 (mmm) cc_final: 0.8988 (mmm) REVERT: AC 106 GLU cc_start: 0.8736 (tp30) cc_final: 0.8092 (tp30) REVERT: AC 107 ILE cc_start: 0.8433 (mp) cc_final: 0.8080 (mp) REVERT: AC 128 GLN cc_start: 0.9248 (tp40) cc_final: 0.8964 (tp-100) REVERT: AD 10 ASN cc_start: 0.9501 (m110) cc_final: 0.9126 (m110) REVERT: AD 17 LYS cc_start: 0.8978 (ptmt) cc_final: 0.8728 (mtmm) REVERT: AD 47 ASN cc_start: 0.8852 (m110) cc_final: 0.8613 (m110) REVERT: AD 100 ASP cc_start: 0.9133 (t0) cc_final: 0.8869 (t0) REVERT: AD 117 ASN cc_start: 0.9051 (m110) cc_final: 0.8841 (m-40) REVERT: AD 128 GLN cc_start: 0.9511 (mt0) cc_final: 0.9233 (mt0) REVERT: AD 154 ASP cc_start: 0.9116 (m-30) cc_final: 0.8757 (m-30) REVERT: AE 15 LEU cc_start: 0.9530 (mp) cc_final: 0.9326 (mm) REVERT: AE 17 TYR cc_start: 0.8371 (m-80) cc_final: 0.7943 (m-80) REVERT: AE 38 ARG cc_start: 0.9154 (mtm110) cc_final: 0.8799 (ttp-110) REVERT: AE 41 GLU cc_start: 0.8830 (pt0) cc_final: 0.8296 (pp20) REVERT: AE 46 ASN cc_start: 0.8966 (t0) cc_final: 0.8681 (t0) REVERT: AE 49 LYS cc_start: 0.8686 (pttm) cc_final: 0.8479 (pmtt) REVERT: AE 61 LYS cc_start: 0.9668 (tttp) cc_final: 0.9357 (tttt) REVERT: AE 88 TYR cc_start: 0.9163 (OUTLIER) cc_final: 0.8629 (m-80) REVERT: AE 101 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8738 (pttm) REVERT: AE 148 GLU cc_start: 0.9148 (tp30) cc_final: 0.8645 (tp30) REVERT: AF 1 MET cc_start: 0.8671 (pp-130) cc_final: 0.8411 (ppp) REVERT: AF 10 ASN cc_start: 0.9216 (m-40) cc_final: 0.8885 (m110) REVERT: AF 37 ARG cc_start: 0.7203 (mtp85) cc_final: 0.5962 (mtp85) REVERT: AF 39 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.8070 (tmm160) REVERT: AF 72 MET cc_start: 0.8648 (OUTLIER) cc_final: 0.7499 (tmm) REVERT: AF 86 ASP cc_start: 0.9227 (m-30) cc_final: 0.8963 (m-30) REVERT: AF 96 MET cc_start: 0.9063 (ppp) cc_final: 0.7664 (tmm) REVERT: AF 100 ASP cc_start: 0.8289 (t0) cc_final: 0.7765 (t0) REVERT: AF 117 ASN cc_start: 0.9047 (m110) cc_final: 0.8623 (m-40) REVERT: AH 47 ARG cc_start: 0.9476 (OUTLIER) cc_final: 0.8940 (ppp80) REVERT: AH 59 PHE cc_start: 0.9115 (m-10) cc_final: 0.8842 (m-80) REVERT: AH 73 TYR cc_start: 0.9219 (t80) cc_final: 0.8860 (t80) REVERT: AH 100 ASP cc_start: 0.8661 (t0) cc_final: 0.8168 (t0) REVERT: AH 128 GLN cc_start: 0.9130 (tp40) cc_final: 0.8825 (tm-30) REVERT: AH 134 LYS cc_start: 0.9022 (OUTLIER) cc_final: 0.8803 (ptmm) REVERT: AH 135 GLU cc_start: 0.9124 (mm-30) cc_final: 0.8841 (mm-30) REVERT: AI 20 ASP cc_start: 0.9329 (p0) cc_final: 0.8779 (p0) REVERT: AI 47 ASN cc_start: 0.9283 (m110) cc_final: 0.8936 (m110) REVERT: AI 54 GLU cc_start: 0.8535 (OUTLIER) cc_final: 0.8234 (mp0) REVERT: AI 86 ASP cc_start: 0.8872 (m-30) cc_final: 0.8612 (m-30) REVERT: AJ 73 TYR cc_start: 0.9268 (t80) cc_final: 0.9009 (t80) REVERT: AJ 105 GLU cc_start: 0.8610 (OUTLIER) cc_final: 0.8092 (tt0) REVERT: AK 1 MET cc_start: 0.8869 (OUTLIER) cc_final: 0.8443 (ttt) REVERT: AK 101 ASP cc_start: 0.8612 (t70) cc_final: 0.8345 (t0) REVERT: AL 24 MET cc_start: 0.9168 (mmm) cc_final: 0.8948 (mmm) REVERT: AL 26 LYS cc_start: 0.9556 (mtpp) cc_final: 0.9148 (mtpp) REVERT: AL 27 LEU cc_start: 0.9804 (mt) cc_final: 0.9543 (mt) REVERT: AL 39 ARG cc_start: 0.9064 (ppp80) cc_final: 0.8692 (ptm-80) REVERT: AL 100 ASP cc_start: 0.8450 (t0) cc_final: 0.8097 (t0) REVERT: AN 76 GLU cc_start: 0.8582 (OUTLIER) cc_final: 0.8283 (mt-10) REVERT: AN 100 ASP cc_start: 0.8243 (t70) cc_final: 0.7739 (t70) REVERT: AN 154 ASP cc_start: 0.9121 (m-30) cc_final: 0.8792 (m-30) REVERT: AO 154 ASP cc_start: 0.8693 (m-30) cc_final: 0.8379 (m-30) REVERT: AQ 1 MET cc_start: 0.8697 (OUTLIER) cc_final: 0.8367 (ppp) REVERT: AR 6 LYS cc_start: 0.9244 (ttmm) cc_final: 0.8757 (ttmm) REVERT: AR 10 ASN cc_start: 0.9090 (m-40) cc_final: 0.8820 (m-40) REVERT: AR 60 GLN cc_start: 0.9064 (mm110) cc_final: 0.8733 (mm110) REVERT: AR 75 GLU cc_start: 0.8396 (OUTLIER) cc_final: 0.7852 (tt0) REVERT: AR 80 THR cc_start: 0.9633 (OUTLIER) cc_final: 0.9256 (p) REVERT: AR 100 ASP cc_start: 0.8392 (t70) cc_final: 0.8018 (t0) REVERT: AR 155 PHE cc_start: 0.9228 (t80) cc_final: 0.9018 (t80) REVERT: AS 87 TYR cc_start: 0.9117 (m-80) cc_final: 0.8843 (m-80) REVERT: AU 2 GLN cc_start: 0.8098 (tt0) cc_final: 0.7767 (tm-30) REVERT: AU 3 ASP cc_start: 0.7024 (p0) cc_final: 0.6462 (p0) REVERT: AU 10 ASN cc_start: 0.9689 (m110) cc_final: 0.9468 (m-40) REVERT: AU 39 ARG cc_start: 0.8676 (ttp-110) cc_final: 0.8359 (mtp-110) REVERT: AU 71 ASN cc_start: 0.8123 (t0) cc_final: 0.7483 (t0) REVERT: AU 72 MET cc_start: 0.9357 (OUTLIER) cc_final: 0.9051 (tmm) REVERT: AU 83 ARG cc_start: 0.8817 (ttp-170) cc_final: 0.8527 (ttp-170) REVERT: AU 106 GLU cc_start: 0.8764 (OUTLIER) cc_final: 0.8253 (tm-30) REVERT: AU 115 THR cc_start: 0.8811 (OUTLIER) cc_final: 0.8532 (p) REVERT: AU 128 GLN cc_start: 0.9241 (mp10) cc_final: 0.8969 (mm-40) REVERT: AU 147 LYS cc_start: 0.9523 (tptp) cc_final: 0.9307 (tppt) REVERT: AU 148 GLU cc_start: 0.8446 (pp20) cc_final: 0.8107 (pp20) REVERT: AU 149 MET cc_start: 0.9285 (OUTLIER) cc_final: 0.8758 (mtp) REVERT: AV 10 ASN cc_start: 0.9116 (m110) cc_final: 0.8901 (m-40) REVERT: AV 14 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8751 (tm-30) REVERT: AV 27 LYS cc_start: 0.9502 (mmtt) cc_final: 0.9280 (mmpt) REVERT: AV 53 GLN cc_start: 0.8633 (mp10) cc_final: 0.8412 (mp10) REVERT: AV 56 ASP cc_start: 0.9009 (m-30) cc_final: 0.8723 (p0) REVERT: AV 100 ASP cc_start: 0.7140 (t0) cc_final: 0.6930 (t0) REVERT: AW 2 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.8038 (tm-30) REVERT: AW 39 ARG cc_start: 0.8975 (mtm-85) cc_final: 0.8440 (mtt180) REVERT: AW 47 ASN cc_start: 0.9204 (m110) cc_final: 0.8880 (p0) REVERT: AW 54 GLU cc_start: 0.8708 (OUTLIER) cc_final: 0.8396 (pp20) REVERT: AW 72 MET cc_start: 0.8978 (OUTLIER) cc_final: 0.8547 (mmm) REVERT: AW 83 ARG cc_start: 0.8476 (ttp-110) cc_final: 0.8231 (ttp80) REVERT: AX 48 GLU cc_start: 0.8866 (tp30) cc_final: 0.8378 (tp30) REVERT: AX 75 GLU cc_start: 0.9007 (tp30) cc_final: 0.8679 (pm20) REVERT: AX 102 THR cc_start: 0.8554 (p) cc_final: 0.8061 (p) REVERT: AX 105 GLU cc_start: 0.9145 (tm-30) cc_final: 0.8430 (pp20) REVERT: AX 128 GLN cc_start: 0.8791 (mm-40) cc_final: 0.8049 (tp-100) REVERT: AX 132 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8608 (mm-30) REVERT: AX 134 LYS cc_start: 0.8653 (OUTLIER) cc_final: 0.8366 (ttmm) REVERT: AY 2 GLN cc_start: 0.8708 (pt0) cc_final: 0.8275 (pt0) REVERT: AY 28 LYS cc_start: 0.9359 (mtmt) cc_final: 0.9137 (mptt) REVERT: AY 58 LYS cc_start: 0.9199 (ptmt) cc_final: 0.8919 (ptmm) REVERT: AY 67 ARG cc_start: 0.9006 (mtm-85) cc_final: 0.8509 (mtm-85) REVERT: AY 71 ASN cc_start: 0.8251 (t0) cc_final: 0.7980 (t0) REVERT: AY 82 ILE cc_start: 0.9274 (mm) cc_final: 0.8949 (mm) REVERT: AY 86 ASP cc_start: 0.9042 (m-30) cc_final: 0.8704 (m-30) REVERT: AY 100 ASP cc_start: 0.8363 (t0) cc_final: 0.7882 (t0) REVERT: AY 117 ASN cc_start: 0.9215 (m-40) cc_final: 0.8835 (m-40) REVERT: AY 131 GLN cc_start: 0.9346 (mm-40) cc_final: 0.8978 (mm-40) REVERT: AY 137 THR cc_start: 0.9546 (m) cc_final: 0.9235 (p) REVERT: AY 147 LYS cc_start: 0.9333 (ptpp) cc_final: 0.9037 (ptpp) REVERT: AY 148 GLU cc_start: 0.9074 (mp0) cc_final: 0.8676 (pm20) REVERT: AZ 22 GLU cc_start: 0.8757 (mt-10) cc_final: 0.8202 (mp0) REVERT: AZ 102 THR cc_start: 0.9170 (m) cc_final: 0.8939 (p) REVERT: AZ 106 GLU cc_start: 0.9098 (tm-30) cc_final: 0.8741 (tm-30) REVERT: AZ 107 ILE cc_start: 0.8803 (mm) cc_final: 0.8121 (mp) REVERT: AZ 160 MET cc_start: 0.8916 (tpp) cc_final: 0.8685 (mmm) REVERT: BA 2 ARG cc_start: 0.7846 (OUTLIER) cc_final: 0.6803 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9122 (tpp80) cc_final: 0.8751 (tpp80) REVERT: BA 29 LYS cc_start: 0.8384 (tptt) cc_final: 0.7771 (tptt) REVERT: BA 39 GLU cc_start: 0.9319 (tp30) cc_final: 0.8570 (tp30) REVERT: BA 42 ARG cc_start: 0.8706 (ttp80) cc_final: 0.8254 (ttp80) REVERT: BA 46 MET cc_start: 0.8878 (mmt) cc_final: 0.8592 (mmm) REVERT: BA 54 GLU cc_start: 0.9074 (pt0) cc_final: 0.8761 (pm20) REVERT: BA 66 LEU cc_start: 0.7856 (OUTLIER) cc_final: 0.6936 (mm) REVERT: BB 1 MET cc_start: 0.8016 (ptm) cc_final: 0.7426 (ptm) REVERT: BB 4 PHE cc_start: 0.8270 (m-80) cc_final: 0.7948 (m-80) REVERT: BB 37 PHE cc_start: 0.8608 (t80) cc_final: 0.8314 (t80) REVERT: BB 52 LYS cc_start: 0.7394 (tptp) cc_final: 0.7049 (tptp) REVERT: BD 331 LYS cc_start: 0.9361 (OUTLIER) cc_final: 0.9133 (tmmm) REVERT: BD 392 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7421 (mm-30) REVERT: BD 643 LYS cc_start: 0.9274 (tppp) cc_final: 0.9019 (tppp) REVERT: BD 657 GLU cc_start: 0.8191 (tt0) cc_final: 0.7985 (tt0) REVERT: BD 705 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.7036 (pp20) REVERT: BD 706 ILE cc_start: 0.8522 (mm) cc_final: 0.8288 (mm) REVERT: BD 789 LYS cc_start: 0.9323 (OUTLIER) cc_final: 0.8949 (mttm) REVERT: BD 882 GLU cc_start: 0.8357 (mp0) cc_final: 0.8151 (mp0) REVERT: BF 202 ARG cc_start: 0.9331 (ttp-110) cc_final: 0.8963 (ttp-110) REVERT: BF 223 ARG cc_start: 0.8780 (mtp85) cc_final: 0.8539 (mtp85) REVERT: BG 112 GLU cc_start: 0.8606 (pp20) cc_final: 0.8214 (pp20) REVERT: BG 115 ARG cc_start: 0.8516 (ptp-110) cc_final: 0.7907 (ptp90) REVERT: BG 116 GLN cc_start: 0.8977 (mm110) cc_final: 0.8608 (mm-40) REVERT: BH 38 ARG cc_start: 0.9036 (ppp-140) cc_final: 0.8570 (ppt170) REVERT: BH 47 ARG cc_start: 0.8862 (ptp90) cc_final: 0.8552 (ptt-90) REVERT: BH 59 PHE cc_start: 0.9251 (m-10) cc_final: 0.8618 (m-80) REVERT: BH 66 VAL cc_start: 0.9018 (m) cc_final: 0.8663 (t) REVERT: BH 77 MET cc_start: 0.8410 (mmp) cc_final: 0.8103 (tpp) REVERT: BH 113 ARG cc_start: 0.8933 (mpt-90) cc_final: 0.8673 (mpt-90) REVERT: BH 141 MET cc_start: 0.6009 (tpp) cc_final: 0.5443 (tpp) REVERT: BI 3 ASP cc_start: 0.8051 (p0) cc_final: 0.7726 (p0) REVERT: BI 10 ASN cc_start: 0.8259 (t0) cc_final: 0.7869 (t0) REVERT: BI 13 ASP cc_start: 0.9143 (m-30) cc_final: 0.8482 (t0) REVERT: BI 71 ASN cc_start: 0.7651 (t0) cc_final: 0.6488 (t0) REVERT: BI 77 ARG cc_start: 0.8963 (tpp80) cc_final: 0.8557 (tpp-160) REVERT: BI 131 GLN cc_start: 0.9263 (mm-40) cc_final: 0.8770 (mm110) REVERT: BJ 38 ARG cc_start: 0.8750 (tmm-80) cc_final: 0.8245 (tmm-80) REVERT: BJ 85 MET cc_start: 0.9033 (mpp) cc_final: 0.8707 (mpp) REVERT: BJ 124 GLU cc_start: 0.8690 (OUTLIER) cc_final: 0.8133 (pm20) REVERT: BK 24 MET cc_start: 0.8606 (mmt) cc_final: 0.8099 (tpt) REVERT: BK 71 ASN cc_start: 0.7637 (t0) cc_final: 0.7306 (t0) REVERT: BK 78 TYR cc_start: 0.8590 (t80) cc_final: 0.7926 (t80) REVERT: BL 6 GLN cc_start: 0.8270 (pt0) cc_final: 0.7887 (pt0) REVERT: BL 38 ARG cc_start: 0.9210 (ttp-110) cc_final: 0.8964 (ttp-110) REVERT: BL 52 ASP cc_start: 0.9332 (t0) cc_final: 0.9099 (t0) REVERT: BL 57 GLN cc_start: 0.9284 (tp-100) cc_final: 0.8915 (mp10) REVERT: BL 62 HIS cc_start: 0.9031 (m170) cc_final: 0.8711 (m170) REVERT: BL 83 ARG cc_start: 0.8761 (tmm-80) cc_final: 0.8338 (tmm-80) REVERT: BL 94 TYR cc_start: 0.8558 (m-80) cc_final: 0.8000 (m-80) REVERT: BL 154 ASP cc_start: 0.9281 (OUTLIER) cc_final: 0.9062 (t0) REVERT: BM 9 ILE cc_start: 0.9149 (OUTLIER) cc_final: 0.8742 (tp) REVERT: BM 72 MET cc_start: 0.8644 (tpp) cc_final: 0.8313 (tpp) REVERT: BM 78 TYR cc_start: 0.9092 (t80) cc_final: 0.8803 (t80) REVERT: BM 84 ASP cc_start: 0.9058 (m-30) cc_final: 0.8743 (m-30) REVERT: BM 86 ASP cc_start: 0.9265 (m-30) cc_final: 0.9029 (m-30) REVERT: BM 97 LEU cc_start: 0.9424 (OUTLIER) cc_final: 0.9180 (tt) REVERT: BM 100 ASP cc_start: 0.8490 (t0) cc_final: 0.8077 (t0) REVERT: BM 117 ASN cc_start: 0.9220 (m-40) cc_final: 0.8887 (m-40) REVERT: BM 128 GLN cc_start: 0.8527 (pp30) cc_final: 0.8122 (pp30) REVERT: BM 154 ASP cc_start: 0.9242 (m-30) cc_final: 0.8963 (m-30) REVERT: BO 61 LYS cc_start: 0.9213 (mppt) cc_final: 0.8810 (mtmm) REVERT: BO 65 ILE cc_start: 0.9165 (OUTLIER) cc_final: 0.8915 (pt) REVERT: BO 77 MET cc_start: 0.8710 (mpm) cc_final: 0.8379 (mmm) REVERT: BO 105 GLU cc_start: 0.8853 (mm-30) cc_final: 0.8580 (tp30) REVERT: BO 128 GLN cc_start: 0.9000 (tp-100) cc_final: 0.8374 (tp-100) REVERT: BO 135 GLU cc_start: 0.8901 (OUTLIER) cc_final: 0.8588 (mm-30) REVERT: BP 10 ASN cc_start: 0.9296 (m110) cc_final: 0.9042 (m110) REVERT: BP 20 ASP cc_start: 0.8874 (p0) cc_final: 0.8434 (p0) REVERT: BP 36 LEU cc_start: 0.9481 (OUTLIER) cc_final: 0.9074 (mm) REVERT: BP 39 ARG cc_start: 0.8794 (OUTLIER) cc_final: 0.8513 (ptp90) REVERT: BQ 27 LYS cc_start: 0.9085 (ptpp) cc_final: 0.8727 (ptpp) REVERT: BQ 88 TYR cc_start: 0.9247 (m-80) cc_final: 0.8986 (m-80) REVERT: BR 43 MET cc_start: 0.9093 (tmt) cc_final: 0.8733 (tmt) REVERT: BS 1 MET cc_start: 0.8745 (ptm) cc_final: 0.8224 (ptm) REVERT: BS 5 ILE cc_start: 0.9348 (OUTLIER) cc_final: 0.9067 (pp) REVERT: BS 39 ARG cc_start: 0.8844 (ptm-80) cc_final: 0.8635 (ppp-140) REVERT: BS 67 ARG cc_start: 0.8706 (ttm110) cc_final: 0.8150 (mtm-85) REVERT: BS 85 LEU cc_start: 0.9668 (OUTLIER) cc_final: 0.9404 (mm) REVERT: BS 106 GLU cc_start: 0.8700 (tm-30) cc_final: 0.8406 (tt0) REVERT: BS 131 GLN cc_start: 0.9529 (mm110) cc_final: 0.9315 (mm-40) REVERT: BS 144 ASP cc_start: 0.8693 (OUTLIER) cc_final: 0.8362 (p0) REVERT: BU 24 ASP cc_start: 0.8888 (m-30) cc_final: 0.8651 (m-30) REVERT: BU 64 ASP cc_start: 0.9138 (p0) cc_final: 0.8887 (p0) REVERT: BU 100 ASP cc_start: 0.8187 (t0) cc_final: 0.7815 (t70) REVERT: BU 154 ASP cc_start: 0.8916 (m-30) cc_final: 0.8562 (m-30) REVERT: BW 100 ASP cc_start: 0.8240 (t0) cc_final: 0.7868 (t0) REVERT: BW 134 LYS cc_start: 0.9450 (OUTLIER) cc_final: 0.8948 (ttmm) REVERT: BX 1 MET cc_start: 0.8705 (OUTLIER) cc_final: 0.8353 (ppp) REVERT: BX 114 GLU cc_start: 0.8029 (mp0) cc_final: 0.7674 (mp0) REVERT: BX 144 ASP cc_start: 0.8589 (p0) cc_final: 0.8180 (p0) REVERT: BY 37 LEU cc_start: 0.9698 (OUTLIER) cc_final: 0.9363 (mp) REVERT: BY 88 TYR cc_start: 0.9051 (m-80) cc_final: 0.8442 (m-80) REVERT: BZ 10 ASN cc_start: 0.9446 (m110) cc_final: 0.8966 (m-40) REVERT: BZ 24 MET cc_start: 0.9137 (mmm) cc_final: 0.8715 (mmm) REVERT: BZ 26 LYS cc_start: 0.9569 (mtpp) cc_final: 0.9306 (mttp) REVERT: BZ 58 LYS cc_start: 0.9159 (tppt) cc_final: 0.8800 (ttmm) REVERT: BZ 72 MET cc_start: 0.8505 (mtp) cc_final: 0.8285 (ttt) REVERT: CB 6 LYS cc_start: 0.9350 (mmtp) cc_final: 0.9103 (mttp) REVERT: CB 14 GLU cc_start: 0.8761 (OUTLIER) cc_final: 0.8306 (mt-10) REVERT: CB 53 GLN cc_start: 0.8510 (OUTLIER) cc_final: 0.7862 (tm-30) REVERT: CB 77 MET cc_start: 0.8045 (tpp) cc_final: 0.7831 (tpp) REVERT: CB 100 ASP cc_start: 0.8455 (t0) cc_final: 0.7688 (t0) REVERT: CC 15 GLN cc_start: 0.9299 (OUTLIER) cc_final: 0.9060 (pm20) REVERT: CC 53 LYS cc_start: 0.9331 (ptmm) cc_final: 0.9040 (tttp) REVERT: CC 88 TYR cc_start: 0.9054 (m-80) cc_final: 0.8697 (m-80) REVERT: CC 106 GLU cc_start: 0.8955 (pt0) cc_final: 0.8505 (pt0) REVERT: CD 6 LYS cc_start: 0.9110 (mtpp) cc_final: 0.8857 (mtpp) REVERT: CD 24 ASP cc_start: 0.9309 (t70) cc_final: 0.9073 (t70) REVERT: CD 52 LYS cc_start: 0.9014 (tppp) cc_final: 0.8748 (tppp) REVERT: CD 56 ASP cc_start: 0.8870 (m-30) cc_final: 0.8574 (m-30) REVERT: CD 60 GLN cc_start: 0.9264 (pp30) cc_final: 0.9003 (pp30) REVERT: CD 73 TYR cc_start: 0.9116 (t80) cc_final: 0.8522 (t80) REVERT: CD 88 TYR cc_start: 0.9270 (m-80) cc_final: 0.8943 (m-80) REVERT: CE 2 GLN cc_start: 0.7896 (tm-30) cc_final: 0.7223 (tm-30) REVERT: CE 17 LYS cc_start: 0.9351 (mtpt) cc_final: 0.8987 (mtmm) REVERT: CE 24 MET cc_start: 0.9308 (mmm) cc_final: 0.8768 (mmm) REVERT: CE 82 ILE cc_start: 0.9446 (OUTLIER) cc_final: 0.8824 (mp) REVERT: CE 86 ASP cc_start: 0.9130 (m-30) cc_final: 0.8734 (m-30) REVERT: CE 100 ASP cc_start: 0.8467 (t0) cc_final: 0.7952 (t0) REVERT: CE 105 ASP cc_start: 0.8630 (m-30) cc_final: 0.8257 (m-30) REVERT: CE 128 GLN cc_start: 0.9308 (mt0) cc_final: 0.9077 (mm-40) REVERT: CE 147 LYS cc_start: 0.9624 (pptt) cc_final: 0.9415 (pptt) REVERT: CF 60 GLN cc_start: 0.8553 (pp30) cc_final: 0.8260 (pp30) REVERT: CF 61 LYS cc_start: 0.9665 (OUTLIER) cc_final: 0.9358 (ttpt) REVERT: CF 145 ASP cc_start: 0.9273 (m-30) cc_final: 0.8990 (m-30) REVERT: CF 148 GLU cc_start: 0.8987 (tp30) cc_final: 0.8260 (tp30) REVERT: CG 15 GLN cc_start: 0.8375 (pp30) cc_final: 0.7936 (pp30) REVERT: CG 17 LYS cc_start: 0.8773 (mtmp) cc_final: 0.8528 (mtmm) REVERT: CG 26 LYS cc_start: 0.9434 (mtpp) cc_final: 0.9233 (mtmm) REVERT: CG 54 GLU cc_start: 0.8538 (tp30) cc_final: 0.8089 (tp30) REVERT: CG 58 LYS cc_start: 0.9377 (mtpt) cc_final: 0.8696 (mtpm) REVERT: CG 105 ASP cc_start: 0.8501 (p0) cc_final: 0.8249 (p0) REVERT: CG 106 GLU cc_start: 0.8662 (tm-30) cc_final: 0.8306 (pp20) REVERT: CG 114 GLU cc_start: 0.9153 (pm20) cc_final: 0.8913 (pm20) REVERT: CI 2 ARG cc_start: 0.8077 (mtm-85) cc_final: 0.7683 (mpt90) REVERT: CI 3 MET cc_start: 0.8003 (ttm) cc_final: 0.7682 (ttm) REVERT: CI 4 PHE cc_start: 0.8354 (m-80) cc_final: 0.7934 (m-80) REVERT: CI 37 PHE cc_start: 0.9029 (t80) cc_final: 0.8574 (t80) REVERT: CI 46 MET cc_start: 0.8725 (mmm) cc_final: 0.8382 (mpt) REVERT: CJ 3 MET cc_start: 0.7952 (mmm) cc_final: 0.7645 (mmm) REVERT: CJ 5 ARG cc_start: 0.8589 (ttm-80) cc_final: 0.8180 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9099 (m) cc_final: 0.8824 (p) REVERT: CJ 9 CYS cc_start: 0.8957 (t) cc_final: 0.8707 (t) REVERT: CJ 54 GLU cc_start: 0.7756 (pp20) cc_final: 0.7357 (pp20) REVERT: CL 60 LEU cc_start: 0.9726 (OUTLIER) cc_final: 0.9498 (mm) REVERT: CL 70 ARG cc_start: 0.9177 (mtp-110) cc_final: 0.8823 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9250 (m-80) cc_final: 0.8744 (m-80) REVERT: CL 209 TYR cc_start: 0.7885 (t80) cc_final: 0.7598 (t80) REVERT: CL 313 ASP cc_start: 0.8344 (m-30) cc_final: 0.7839 (m-30) REVERT: CL 331 LYS cc_start: 0.9231 (tmtm) cc_final: 0.9028 (tmmm) REVERT: CL 759 GLU cc_start: 0.7677 (tm-30) cc_final: 0.7399 (tm-30) REVERT: CL 779 GLU cc_start: 0.8433 (tp30) cc_final: 0.7979 (tp30) REVERT: CN 202 ARG cc_start: 0.9239 (tmm-80) cc_final: 0.8919 (tmm-80) REVERT: CO 100 ARG cc_start: 0.8614 (ttp80) cc_final: 0.8309 (ttt180) REVERT: CO 108 ASN cc_start: 0.9283 (m-40) cc_final: 0.8803 (m-40) REVERT: CP 10 ASN cc_start: 0.8954 (m-40) cc_final: 0.8750 (m-40) REVERT: CP 23 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.9089 (mm) REVERT: CP 41 GLU cc_start: 0.8895 (OUTLIER) cc_final: 0.8572 (pm20) REVERT: CP 64 ASP cc_start: 0.9112 (p0) cc_final: 0.8843 (p0) REVERT: CP 105 GLU cc_start: 0.8595 (pt0) cc_final: 0.8134 (pt0) REVERT: CP 141 MET cc_start: 0.7682 (ttp) cc_final: 0.7079 (ttp) REVERT: CP 145 ASP cc_start: 0.7847 (OUTLIER) cc_final: 0.7141 (p0) REVERT: CP 160 MET cc_start: 0.8856 (tpp) cc_final: 0.8604 (ttp) REVERT: CQ 13 ASP cc_start: 0.8854 (t0) cc_final: 0.8623 (t0) REVERT: CQ 39 ARG cc_start: 0.8572 (ptt-90) cc_final: 0.8275 (ptt-90) REVERT: CQ 100 ASP cc_start: 0.8467 (t70) cc_final: 0.8088 (t0) REVERT: CR 17 TYR cc_start: 0.8906 (OUTLIER) cc_final: 0.7453 (t80) REVERT: CR 25 ARG cc_start: 0.8704 (OUTLIER) cc_final: 0.6348 (mmm-85) REVERT: CR 60 GLN cc_start: 0.8408 (pp30) cc_final: 0.8021 (pp30) REVERT: CR 85 MET cc_start: 0.9136 (mmp) cc_final: 0.8932 (mmt) REVERT: CR 145 ASP cc_start: 0.8822 (m-30) cc_final: 0.8375 (t0) REVERT: CS 10 ASN cc_start: 0.8888 (m110) cc_final: 0.8620 (m-40) REVERT: CS 106 GLU cc_start: 0.7761 (tm-30) cc_final: 0.7465 (tm-30) REVERT: CT 128 GLN cc_start: 0.9133 (tp40) cc_final: 0.8810 (tp-100) REVERT: CT 134 LYS cc_start: 0.9383 (OUTLIER) cc_final: 0.9146 (tttt) REVERT: CT 141 MET cc_start: 0.8387 (OUTLIER) cc_final: 0.8054 (tmm) REVERT: CU 15 GLN cc_start: 0.8522 (OUTLIER) cc_final: 0.8044 (pp30) REVERT: CU 25 ASP cc_start: 0.8819 (m-30) cc_final: 0.8536 (m-30) REVERT: CU 28 LYS cc_start: 0.9129 (mttp) cc_final: 0.8782 (mttp) REVERT: CU 128 GLN cc_start: 0.8874 (OUTLIER) cc_final: 0.8654 (mp10) REVERT: CU 154 ASP cc_start: 0.8778 (m-30) cc_final: 0.8526 (m-30) REVERT: CW 6 LYS cc_start: 0.9135 (tppp) cc_final: 0.8871 (tmmt) REVERT: CW 10 ASN cc_start: 0.9168 (t160) cc_final: 0.8803 (t0) REVERT: CW 25 ARG cc_start: 0.8744 (ttm170) cc_final: 0.8543 (ttp-170) REVERT: CW 60 GLN cc_start: 0.8884 (mt0) cc_final: 0.8524 (mp10) REVERT: CW 77 MET cc_start: 0.7356 (mpp) cc_final: 0.6888 (mpp) REVERT: CW 105 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8127 (mm-30) REVERT: CX 47 ASN cc_start: 0.9285 (p0) cc_final: 0.9075 (p0) REVERT: CX 157 CYS cc_start: 0.9197 (OUTLIER) cc_final: 0.8905 (m) REVERT: CZ 106 GLU cc_start: 0.8706 (tt0) cc_final: 0.8469 (tt0) REVERT: CZ 148 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8398 (mp0) REVERT: DA 10 ASN cc_start: 0.8878 (t0) cc_final: 0.8600 (t0) REVERT: DA 24 ASP cc_start: 0.9044 (m-30) cc_final: 0.8826 (t0) REVERT: DB 39 ARG cc_start: 0.8724 (mtm110) cc_final: 0.8514 (ptp-110) REVERT: DB 113 LYS cc_start: 0.9336 (ttpp) cc_final: 0.8989 (tmmt) REVERT: DF 201 ARG cc_start: 0.7412 (mpp-170) cc_final: 0.7005 (mpp-170) REVERT: DF 209 LYS cc_start: 0.9311 (mppt) cc_final: 0.9092 (mppt) REVERT: DF 214 ASN cc_start: 0.8635 (t0) cc_final: 0.8274 (t0) REVERT: DF 216 MET cc_start: 0.8922 (mmp) cc_final: 0.8499 (mmm) REVERT: DF 221 MET cc_start: 0.8389 (OUTLIER) cc_final: 0.8031 (tpt) REVERT: DG 6 LYS cc_start: 0.9428 (mmmt) cc_final: 0.9084 (tmmt) REVERT: DG 14 GLU cc_start: 0.7717 (pt0) cc_final: 0.7405 (pt0) REVERT: DG 53 GLN cc_start: 0.9116 (mt0) cc_final: 0.8838 (mt0) REVERT: DG 104 ILE cc_start: 0.9214 (pt) cc_final: 0.8917 (pp) REVERT: DG 123 ILE cc_start: 0.8329 (OUTLIER) cc_final: 0.7898 (mm) REVERT: DG 159 LYS cc_start: 0.8943 (tptp) cc_final: 0.8649 (tttm) REVERT: DG 160 MET cc_start: 0.8825 (tmm) cc_final: 0.8412 (tmm) REVERT: DH 1 MET cc_start: 0.8654 (ppp) cc_final: 0.7964 (ppp) REVERT: DH 15 GLN cc_start: 0.8777 (pp30) cc_final: 0.8423 (pp30) REVERT: DH 17 LYS cc_start: 0.9111 (ptpt) cc_final: 0.8765 (ptpp) REVERT: DH 54 GLU cc_start: 0.8690 (OUTLIER) cc_final: 0.8457 (pm20) REVERT: DH 82 ILE cc_start: 0.9540 (mm) cc_final: 0.9025 (mm) REVERT: DH 86 ASP cc_start: 0.8848 (m-30) cc_final: 0.8418 (m-30) REVERT: DH 96 MET cc_start: 0.8910 (tmm) cc_final: 0.8659 (tmt) REVERT: DH 100 ASP cc_start: 0.8099 (t0) cc_final: 0.7731 (t0) REVERT: DI 6 LYS cc_start: 0.9496 (tppp) cc_final: 0.9265 (tppp) REVERT: DI 105 GLU cc_start: 0.8869 (mm-30) cc_final: 0.8480 (tp30) REVERT: DI 135 GLU cc_start: 0.8799 (tm-30) cc_final: 0.8518 (tm-30) REVERT: DI 148 GLU cc_start: 0.8891 (tt0) cc_final: 0.8517 (tm-30) REVERT: DI 152 TYR cc_start: 0.9146 (m-80) cc_final: 0.8794 (m-80) REVERT: DI 154 ASP cc_start: 0.9027 (m-30) cc_final: 0.8797 (m-30) REVERT: DJ 2 GLN cc_start: 0.9192 (pt0) cc_final: 0.8474 (pt0) REVERT: DJ 10 ASN cc_start: 0.9413 (m110) cc_final: 0.9037 (m110) REVERT: DJ 24 MET cc_start: 0.9393 (mmp) cc_final: 0.9080 (mmp) REVERT: DJ 25 ASP cc_start: 0.9319 (m-30) cc_final: 0.8950 (m-30) REVERT: DJ 39 ARG cc_start: 0.8514 (mtm-85) cc_final: 0.8202 (mtm-85) REVERT: DJ 54 GLU cc_start: 0.8558 (tm-30) cc_final: 0.8164 (tm-30) REVERT: DJ 73 TYR cc_start: 0.7512 (t80) cc_final: 0.7124 (t80) REVERT: DJ 96 MET cc_start: 0.8820 (tmm) cc_final: 0.8367 (tmt) REVERT: DJ 100 ASP cc_start: 0.8637 (t70) cc_final: 0.8281 (t70) REVERT: DJ 114 GLU cc_start: 0.9172 (pm20) cc_final: 0.8971 (pm20) REVERT: DK 22 GLU cc_start: 0.8612 (mt-10) cc_final: 0.7761 (mt-10) REVERT: DK 24 ASP cc_start: 0.8832 (p0) cc_final: 0.8605 (p0) REVERT: DK 105 GLU cc_start: 0.8478 (tp30) cc_final: 0.8153 (tp30) REVERT: DK 131 ARG cc_start: 0.9030 (mtt90) cc_final: 0.8415 (mpp80) REVERT: DK 132 GLU cc_start: 0.8756 (mm-30) cc_final: 0.7423 (mm-30) REVERT: DK 135 GLU cc_start: 0.9057 (mm-30) cc_final: 0.8587 (mt-10) REVERT: DK 160 MET cc_start: 0.8410 (tpp) cc_final: 0.8146 (ttm) REVERT: DL 13 ASP cc_start: 0.8610 (t0) cc_final: 0.8316 (t0) REVERT: DL 26 LYS cc_start: 0.9448 (mtmm) cc_final: 0.9099 (mtmm) REVERT: DL 54 GLU cc_start: 0.8731 (OUTLIER) cc_final: 0.8338 (pm20) REVERT: DL 154 ASP cc_start: 0.8987 (m-30) cc_final: 0.8688 (m-30) REVERT: DL 155 TYR cc_start: 0.9201 (t80) cc_final: 0.8857 (t80) REVERT: DN 23 LEU cc_start: 0.9400 (OUTLIER) cc_final: 0.9171 (mm) REVERT: DN 76 GLU cc_start: 0.6424 (OUTLIER) cc_final: 0.5868 (tp30) REVERT: DN 89 LEU cc_start: 0.9541 (OUTLIER) cc_final: 0.9175 (tm) REVERT: DN 100 ASP cc_start: 0.8710 (t70) cc_final: 0.8386 (t70) REVERT: DN 132 GLU cc_start: 0.7686 (mt-10) cc_final: 0.7102 (mt-10) REVERT: DN 159 LYS cc_start: 0.9490 (OUTLIER) cc_final: 0.9280 (mmtm) REVERT: DO 2 GLN cc_start: 0.8845 (pp30) cc_final: 0.8192 (pp30) REVERT: DO 15 GLN cc_start: 0.9339 (mp10) cc_final: 0.9008 (pm20) REVERT: DO 31 PHE cc_start: 0.8478 (m-80) cc_final: 0.7990 (m-80) REVERT: DO 54 GLU cc_start: 0.8887 (OUTLIER) cc_final: 0.8557 (mm-30) REVERT: DO 58 LYS cc_start: 0.9085 (pttt) cc_final: 0.8765 (ptmm) REVERT: DO 64 ASP cc_start: 0.9015 (p0) cc_final: 0.8568 (p0) REVERT: DO 77 ARG cc_start: 0.8037 (ptp-170) cc_final: 0.7623 (ptt90) REVERT: DO 88 TYR cc_start: 0.8789 (m-80) cc_final: 0.8274 (m-80) REVERT: DO 100 ASP cc_start: 0.8490 (t0) cc_final: 0.7564 (t0) REVERT: DO 131 GLN cc_start: 0.8608 (mm110) cc_final: 0.8179 (mm110) REVERT: DO 147 LYS cc_start: 0.9239 (ptpp) cc_final: 0.8859 (ptpp) REVERT: DP 22 GLU cc_start: 0.8683 (mt-10) cc_final: 0.8177 (mt-10) REVERT: DP 52 LYS cc_start: 0.8852 (tppp) cc_final: 0.8651 (tppp) REVERT: DP 60 GLN cc_start: 0.8753 (OUTLIER) cc_final: 0.8335 (mp10) REVERT: DP 75 GLU cc_start: 0.8448 (pp20) cc_final: 0.8171 (mt-10) REVERT: DP 106 GLU cc_start: 0.8515 (pt0) cc_final: 0.8237 (pm20) REVERT: DP 109 LEU cc_start: 0.9544 (tp) cc_final: 0.9250 (tp) REVERT: DP 154 ASP cc_start: 0.8814 (m-30) cc_final: 0.8511 (m-30) REVERT: DQ 15 GLN cc_start: 0.8373 (pp30) cc_final: 0.8152 (pp30) REVERT: DQ 17 LYS cc_start: 0.8823 (mtpt) cc_final: 0.8461 (mtpt) REVERT: DQ 25 ASP cc_start: 0.8944 (m-30) cc_final: 0.8641 (m-30) REVERT: DQ 28 LYS cc_start: 0.9299 (mtpt) cc_final: 0.8982 (mtmm) REVERT: DQ 106 GLU cc_start: 0.8872 (tm-30) cc_final: 0.8541 (tm-30) REVERT: DQ 149 MET cc_start: 0.9506 (mmm) cc_final: 0.9227 (mmm) REVERT: DR 52 LYS cc_start: 0.9121 (mmtp) cc_final: 0.8850 (mmmm) REVERT: DR 105 GLU cc_start: 0.8469 (tm-30) cc_final: 0.8164 (tm-30) REVERT: DR 154 ASP cc_start: 0.9107 (m-30) cc_final: 0.8662 (m-30) REVERT: DS 86 ASP cc_start: 0.8721 (m-30) cc_final: 0.8455 (m-30) REVERT: DS 113 LYS cc_start: 0.9020 (tppp) cc_final: 0.8693 (tppp) REVERT: DS 117 ASN cc_start: 0.9192 (m-40) cc_final: 0.8976 (m-40) REVERT: DS 131 GLN cc_start: 0.8957 (mm-40) cc_final: 0.8559 (mm110) REVERT: DV 238 GLN cc_start: 0.8766 (OUTLIER) cc_final: 0.8268 (mm110) REVERT: DW 209 LYS cc_start: 0.9280 (mmmm) cc_final: 0.9036 (mmmt) REVERT: DW 241 ASN cc_start: 0.8852 (p0) cc_final: 0.8544 (p0) outliers start: 522 outliers final: 311 residues processed: 3630 average time/residue: 1.7285 time to fit residues: 8745.3897 Evaluate side-chains 3693 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 380 poor density : 3313 time to evaluate : 8.286 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 18 LEU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 25 ARG Chi-restraints excluded: chain AA residue 66 VAL Chi-restraints excluded: chain AA residue 89 LEU Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AA residue 104 ILE Chi-restraints excluded: chain AA residue 160 MET Chi-restraints excluded: chain AB residue 64 ASP Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AB residue 160 LEU Chi-restraints excluded: chain AC residue 4 VAL Chi-restraints excluded: chain AC residue 64 ASP Chi-restraints excluded: chain AC residue 82 LEU Chi-restraints excluded: chain AC residue 102 THR Chi-restraints excluded: chain AC residue 132 GLU Chi-restraints excluded: chain AD residue 6 THR Chi-restraints excluded: chain AD residue 45 SER Chi-restraints excluded: chain AD residue 115 THR Chi-restraints excluded: chain AD residue 119 LEU Chi-restraints excluded: chain AD residue 144 ASP Chi-restraints excluded: chain AE residue 27 GLN Chi-restraints excluded: chain AE residue 31 THR Chi-restraints excluded: chain AE residue 53 GLN Chi-restraints excluded: chain AE residue 88 TYR Chi-restraints excluded: chain AE residue 101 LYS Chi-restraints excluded: chain AE residue 156 ILE Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 39 ARG Chi-restraints excluded: chain AF residue 58 LYS Chi-restraints excluded: chain AF residue 66 THR Chi-restraints excluded: chain AF residue 72 MET Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AH residue 47 ARG Chi-restraints excluded: chain AH residue 134 LYS Chi-restraints excluded: chain AI residue 54 GLU Chi-restraints excluded: chain AI residue 144 ASP Chi-restraints excluded: chain AJ residue 10 ASN Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AJ residue 98 SER Chi-restraints excluded: chain AJ residue 105 GLU Chi-restraints excluded: chain AJ residue 160 MET Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AL residue 17 LYS Chi-restraints excluded: chain AL residue 53 LYS Chi-restraints excluded: chain AL residue 60 LEU Chi-restraints excluded: chain AL residue 106 GLU Chi-restraints excluded: chain AL residue 135 GLU Chi-restraints excluded: chain AN residue 41 GLU Chi-restraints excluded: chain AN residue 76 GLU Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 72 MET Chi-restraints excluded: chain AO residue 133 ILE Chi-restraints excluded: chain AP residue 9 VAL Chi-restraints excluded: chain AP residue 49 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 135 GLU Chi-restraints excluded: chain AQ residue 1 MET Chi-restraints excluded: chain AQ residue 47 ASN Chi-restraints excluded: chain AQ residue 137 THR Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AR residue 75 GLU Chi-restraints excluded: chain AR residue 80 THR Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 13 ASP Chi-restraints excluded: chain AU residue 53 LYS Chi-restraints excluded: chain AU residue 58 LYS Chi-restraints excluded: chain AU residue 72 MET Chi-restraints excluded: chain AU residue 93 THR Chi-restraints excluded: chain AU residue 106 GLU Chi-restraints excluded: chain AU residue 115 THR Chi-restraints excluded: chain AU residue 149 MET Chi-restraints excluded: chain AU residue 154 ASP Chi-restraints excluded: chain AU residue 161 SER Chi-restraints excluded: chain AV residue 89 LEU Chi-restraints excluded: chain AV residue 121 THR Chi-restraints excluded: chain AV residue 157 ILE Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 15 GLN Chi-restraints excluded: chain AW residue 30 TYR Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AW residue 72 MET Chi-restraints excluded: chain AW residue 156 ILE Chi-restraints excluded: chain AW residue 160 LEU Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AX residue 134 LYS Chi-restraints excluded: chain AX residue 159 LYS Chi-restraints excluded: chain AY residue 126 THR Chi-restraints excluded: chain AY residue 156 ILE Chi-restraints excluded: chain AZ residue 14 GLU Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain AZ residue 58 LEU Chi-restraints excluded: chain AZ residue 118 SER Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 24 ASN Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 66 LEU Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 252 GLU Chi-restraints excluded: chain BD residue 331 LYS Chi-restraints excluded: chain BD residue 343 LEU Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 649 PHE Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 700 ILE Chi-restraints excluded: chain BD residue 705 GLU Chi-restraints excluded: chain BD residue 721 THR Chi-restraints excluded: chain BD residue 789 LYS Chi-restraints excluded: chain BD residue 831 LEU Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BF residue 225 ILE Chi-restraints excluded: chain BF residue 235 VAL Chi-restraints excluded: chain BF residue 239 ASN Chi-restraints excluded: chain BH residue 43 LEU Chi-restraints excluded: chain BH residue 75 GLU Chi-restraints excluded: chain BH residue 119 LEU Chi-restraints excluded: chain BI residue 25 ASP Chi-restraints excluded: chain BI residue 85 LEU Chi-restraints excluded: chain BJ residue 49 THR Chi-restraints excluded: chain BJ residue 58 LEU Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BJ residue 124 GLU Chi-restraints excluded: chain BK residue 38 VAL Chi-restraints excluded: chain BK residue 67 ARG Chi-restraints excluded: chain BK residue 72 MET Chi-restraints excluded: chain BK residue 128 GLN Chi-restraints excluded: chain BK residue 151 VAL Chi-restraints excluded: chain BK residue 160 LEU Chi-restraints excluded: chain BL residue 3 VAL Chi-restraints excluded: chain BL residue 20 SER Chi-restraints excluded: chain BL residue 85 TYR Chi-restraints excluded: chain BL residue 154 ASP Chi-restraints excluded: chain BM residue 5 ILE Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 9 ILE Chi-restraints excluded: chain BM residue 66 THR Chi-restraints excluded: chain BM residue 74 THR Chi-restraints excluded: chain BM residue 96 MET Chi-restraints excluded: chain BM residue 97 LEU Chi-restraints excluded: chain BM residue 119 LEU Chi-restraints excluded: chain BO residue 39 ILE Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 65 ILE Chi-restraints excluded: chain BO residue 97 VAL Chi-restraints excluded: chain BO residue 135 GLU Chi-restraints excluded: chain BP residue 36 LEU Chi-restraints excluded: chain BP residue 39 ARG Chi-restraints excluded: chain BP residue 144 ASP Chi-restraints excluded: chain BQ residue 5 THR Chi-restraints excluded: chain BQ residue 9 VAL Chi-restraints excluded: chain BQ residue 97 VAL Chi-restraints excluded: chain BR residue 5 VAL Chi-restraints excluded: chain BR residue 47 ASN Chi-restraints excluded: chain BR residue 50 THR Chi-restraints excluded: chain BR residue 75 THR Chi-restraints excluded: chain BR residue 144 ASP Chi-restraints excluded: chain BR residue 147 LEU Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BR residue 160 MET Chi-restraints excluded: chain BS residue 3 ASP Chi-restraints excluded: chain BS residue 5 ILE Chi-restraints excluded: chain BS residue 25 ASP Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 103 ILE Chi-restraints excluded: chain BS residue 133 ILE Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BS residue 144 ASP Chi-restraints excluded: chain BU residue 61 LYS Chi-restraints excluded: chain BV residue 36 LEU Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BW residue 97 VAL Chi-restraints excluded: chain BW residue 134 LYS Chi-restraints excluded: chain BW residue 135 GLU Chi-restraints excluded: chain BX residue 1 MET Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BX residue 64 ASP Chi-restraints excluded: chain BX residue 74 THR Chi-restraints excluded: chain BX residue 161 SER Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 49 THR Chi-restraints excluded: chain BY residue 130 VAL Chi-restraints excluded: chain BY residue 140 LEU Chi-restraints excluded: chain BZ residue 64 ASP Chi-restraints excluded: chain BZ residue 123 ILE Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain BZ residue 147 LYS Chi-restraints excluded: chain CB residue 14 GLU Chi-restraints excluded: chain CB residue 23 LEU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CB residue 91 LEU Chi-restraints excluded: chain CB residue 126 VAL Chi-restraints excluded: chain CB residue 130 VAL Chi-restraints excluded: chain CC residue 15 GLN Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CD residue 89 LEU Chi-restraints excluded: chain CD residue 145 ASP Chi-restraints excluded: chain CE residue 25 ASP Chi-restraints excluded: chain CE residue 72 MET Chi-restraints excluded: chain CE residue 82 ILE Chi-restraints excluded: chain CE residue 154 ASP Chi-restraints excluded: chain CF residue 49 THR Chi-restraints excluded: chain CF residue 61 LYS Chi-restraints excluded: chain CF residue 141 MET Chi-restraints excluded: chain CG residue 50 THR Chi-restraints excluded: chain CG residue 126 THR Chi-restraints excluded: chain CG residue 154 ASP Chi-restraints excluded: chain CG residue 161 SER Chi-restraints excluded: chain CI residue 49 LYS Chi-restraints excluded: chain CI residue 57 THR Chi-restraints excluded: chain CJ residue 31 VAL Chi-restraints excluded: chain CJ residue 34 ASP Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 35 LEU Chi-restraints excluded: chain CL residue 55 GLU Chi-restraints excluded: chain CL residue 60 LEU Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 185 VAL Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 688 THR Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 711 ASN Chi-restraints excluded: chain CL residue 726 LEU Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CL residue 894 VAL Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 224 SER Chi-restraints excluded: chain CN residue 232 ILE Chi-restraints excluded: chain CN residue 236 SER Chi-restraints excluded: chain CN residue 239 ASN Chi-restraints excluded: chain CN residue 245 SER Chi-restraints excluded: chain CN residue 246 VAL Chi-restraints excluded: chain CO residue 97 ASN Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 41 GLU Chi-restraints excluded: chain CP residue 145 ASP Chi-restraints excluded: chain CQ residue 15 GLN Chi-restraints excluded: chain CQ residue 133 ILE Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 17 TYR Chi-restraints excluded: chain CR residue 25 ARG Chi-restraints excluded: chain CR residue 37 LEU Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 78 THR Chi-restraints excluded: chain CR residue 81 CYS Chi-restraints excluded: chain CS residue 5 ILE Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CS residue 149 MET Chi-restraints excluded: chain CS residue 161 SER Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 58 LEU Chi-restraints excluded: chain CT residue 134 LYS Chi-restraints excluded: chain CT residue 141 MET Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CU residue 15 GLN Chi-restraints excluded: chain CU residue 106 GLU Chi-restraints excluded: chain CU residue 126 THR Chi-restraints excluded: chain CU residue 128 GLN Chi-restraints excluded: chain CU residue 156 ILE Chi-restraints excluded: chain CW residue 9 VAL Chi-restraints excluded: chain CW residue 37 LEU Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 76 GLU Chi-restraints excluded: chain CW residue 86 ASP Chi-restraints excluded: chain CW residue 107 ILE Chi-restraints excluded: chain CX residue 5 ILE Chi-restraints excluded: chain CX residue 9 ILE Chi-restraints excluded: chain CX residue 126 THR Chi-restraints excluded: chain CX residue 137 THR Chi-restraints excluded: chain CX residue 140 LEU Chi-restraints excluded: chain CX residue 151 VAL Chi-restraints excluded: chain CX residue 157 CYS Chi-restraints excluded: chain CY residue 3 ILE Chi-restraints excluded: chain CY residue 7 SER Chi-restraints excluded: chain CY residue 49 THR Chi-restraints excluded: chain CY residue 100 ASP Chi-restraints excluded: chain CZ residue 25 ASP Chi-restraints excluded: chain CZ residue 26 LYS Chi-restraints excluded: chain CZ residue 52 VAL Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 126 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain CZ residue 137 THR Chi-restraints excluded: chain DA residue 52 LYS Chi-restraints excluded: chain DA residue 80 THR Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 44 ILE Chi-restraints excluded: chain DB residue 63 SER Chi-restraints excluded: chain DB residue 77 ARG Chi-restraints excluded: chain DB residue 126 THR Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DD residue 14 THR Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 196 TRP Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DF residue 196 TRP Chi-restraints excluded: chain DF residue 221 MET Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 43 LEU Chi-restraints excluded: chain DG residue 123 ILE Chi-restraints excluded: chain DH residue 54 GLU Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 17 TYR Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 58 LEU Chi-restraints excluded: chain DI residue 109 LEU Chi-restraints excluded: chain DI residue 145 ASP Chi-restraints excluded: chain DJ residue 137 THR Chi-restraints excluded: chain DJ residue 161 SER Chi-restraints excluded: chain DK residue 97 VAL Chi-restraints excluded: chain DK residue 118 SER Chi-restraints excluded: chain DK residue 134 LYS Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 54 GLU Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DL residue 126 THR Chi-restraints excluded: chain DL residue 161 SER Chi-restraints excluded: chain DN residue 23 LEU Chi-restraints excluded: chain DN residue 49 THR Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DN residue 89 LEU Chi-restraints excluded: chain DN residue 105 GLU Chi-restraints excluded: chain DN residue 130 VAL Chi-restraints excluded: chain DN residue 159 LYS Chi-restraints excluded: chain DN residue 161 SER Chi-restraints excluded: chain DO residue 1 MET Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 53 LYS Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 63 SER Chi-restraints excluded: chain DO residue 96 MET Chi-restraints excluded: chain DO residue 126 THR Chi-restraints excluded: chain DO residue 133 ILE Chi-restraints excluded: chain DO residue 156 ILE Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 60 GLN Chi-restraints excluded: chain DP residue 85 MET Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DQ residue 105 ASP Chi-restraints excluded: chain DQ residue 112 LEU Chi-restraints excluded: chain DR residue 10 ASN Chi-restraints excluded: chain DR residue 49 THR Chi-restraints excluded: chain DS residue 1 MET Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DS residue 144 ASP Chi-restraints excluded: chain DU residue 12 SER Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 44 MET Chi-restraints excluded: chain DU residue 53 VAL Chi-restraints excluded: chain DV residue 200 VAL Chi-restraints excluded: chain DV residue 201 ARG Chi-restraints excluded: chain DV residue 217 ASN Chi-restraints excluded: chain DV residue 238 GLN Chi-restraints excluded: chain DV residue 239 ASN Chi-restraints excluded: chain DW residue 200 VAL Chi-restraints excluded: chain DW residue 219 LEU Chi-restraints excluded: chain DW residue 239 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 1194 optimal weight: 1.9990 chunk 1257 optimal weight: 9.9990 chunk 1147 optimal weight: 8.9990 chunk 1223 optimal weight: 5.9990 chunk 736 optimal weight: 3.9990 chunk 532 optimal weight: 6.9990 chunk 960 optimal weight: 2.9990 chunk 375 optimal weight: 30.0000 chunk 1105 optimal weight: 2.9990 chunk 1156 optimal weight: 7.9990 chunk 1219 optimal weight: 10.0000 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 10 ASN ** AC 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 6 GLN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 147 ASN AF 128 GLN AH 53 GLN ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 10 ASN ** AL 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 47 ASN ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN ** AU 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 2 GLN ** BA 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 128 GLN ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 14 GLN BL 35 GLN ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 117 ASN ** BM 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 10 ASN BZ 128 GLN ** CG 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 696 GLN ** CN 193 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CQ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CU 47 ASN CU 128 GLN ** CX 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CX 128 GLN CZ 15 GLN ** CZ 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DD 19 GLN ** DE 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DJ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DN 60 GLN DO 117 ASN DP 10 ASN ** DQ 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DQ 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DS 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8743 moved from start: 0.3786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.076 109592 Z= 0.293 Angle : 0.855 16.012 148508 Z= 0.420 Chirality : 0.046 0.351 16682 Planarity : 0.005 0.077 19044 Dihedral : 8.354 88.917 18601 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 20.64 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.86 % Favored : 97.11 % Rotamer: Outliers : 4.07 % Allowed : 32.87 % Favored : 63.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.15 (0.07), residues: 13580 helix: 1.28 (0.05), residues: 10254 sheet: 0.13 (0.57), residues: 94 loop : -0.75 (0.11), residues: 3232 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPBL 87 HIS 0.003 0.001 HISBR 159 PHE 0.030 0.002 PHEBH 153 TYR 0.051 0.002 TYRDL 88 ARG 0.016 0.001 ARGCP 25 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3943 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 448 poor density : 3495 time to evaluate : 8.025 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 18 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8410 (tp) REVERT: AA 27 LYS cc_start: 0.9452 (mtpm) cc_final: 0.9014 (mttp) REVERT: AA 57 ARG cc_start: 0.8253 (mmm160) cc_final: 0.7629 (mmm160) REVERT: AA 73 TYR cc_start: 0.7671 (t80) cc_final: 0.7387 (t80) REVERT: AA 80 THR cc_start: 0.7893 (p) cc_final: 0.7589 (t) REVERT: AA 106 GLU cc_start: 0.8851 (pt0) cc_final: 0.7980 (pt0) REVERT: AA 114 GLU cc_start: 0.9225 (mp0) cc_final: 0.8876 (mp0) REVERT: AA 128 GLN cc_start: 0.9316 (tp-100) cc_final: 0.8998 (tp-100) REVERT: AA 135 GLU cc_start: 0.8322 (mp0) cc_final: 0.8115 (mp0) REVERT: AA 160 MET cc_start: 0.8084 (OUTLIER) cc_final: 0.7376 (tmt) REVERT: AB 1 MET cc_start: 0.6508 (pmt) cc_final: 0.6279 (pmm) REVERT: AB 13 ASP cc_start: 0.9106 (t70) cc_final: 0.8693 (t70) REVERT: AB 39 ARG cc_start: 0.9296 (ttp80) cc_final: 0.8994 (ptp-110) REVERT: AB 75 THR cc_start: 0.9067 (p) cc_final: 0.8862 (t) REVERT: AB 106 GLU cc_start: 0.9054 (tm-30) cc_final: 0.8507 (tp30) REVERT: AB 117 ASN cc_start: 0.9441 (m110) cc_final: 0.9115 (m110) REVERT: AB 123 ILE cc_start: 0.8704 (mp) cc_final: 0.8421 (OUTLIER) REVERT: AB 131 GLN cc_start: 0.9158 (mm-40) cc_final: 0.8828 (mm-40) REVERT: AB 148 GLU cc_start: 0.8741 (tt0) cc_final: 0.8474 (mt-10) REVERT: AB 154 ASP cc_start: 0.9179 (m-30) cc_final: 0.8828 (p0) REVERT: AB 160 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.8915 (tm) REVERT: AC 53 GLN cc_start: 0.9416 (mt0) cc_final: 0.9138 (mp10) REVERT: AC 85 MET cc_start: 0.9320 (mmm) cc_final: 0.8951 (mmm) REVERT: AC 106 GLU cc_start: 0.8747 (tp30) cc_final: 0.8137 (tp30) REVERT: AC 107 ILE cc_start: 0.8369 (mp) cc_final: 0.7998 (mp) REVERT: AC 128 GLN cc_start: 0.9251 (tp40) cc_final: 0.9023 (tp-100) REVERT: AC 141 MET cc_start: 0.6727 (tmm) cc_final: 0.6475 (tmm) REVERT: AD 10 ASN cc_start: 0.9485 (m110) cc_final: 0.9116 (m110) REVERT: AD 17 LYS cc_start: 0.8996 (ptmt) cc_final: 0.8707 (mtmm) REVERT: AD 47 ASN cc_start: 0.8857 (m110) cc_final: 0.8606 (m110) REVERT: AD 67 ARG cc_start: 0.8930 (ttm110) cc_final: 0.8424 (ptp-110) REVERT: AD 91 TYR cc_start: 0.9150 (m-80) cc_final: 0.8932 (m-80) REVERT: AD 100 ASP cc_start: 0.9026 (t0) cc_final: 0.7533 (t0) REVERT: AD 114 GLU cc_start: 0.9193 (pm20) cc_final: 0.8904 (pm20) REVERT: AD 117 ASN cc_start: 0.9103 (m110) cc_final: 0.8869 (m-40) REVERT: AD 128 GLN cc_start: 0.9509 (mt0) cc_final: 0.9074 (mm110) REVERT: AD 154 ASP cc_start: 0.9078 (m-30) cc_final: 0.8650 (m-30) REVERT: AD 155 TYR cc_start: 0.8951 (t80) cc_final: 0.8689 (t80) REVERT: AE 17 TYR cc_start: 0.8358 (m-80) cc_final: 0.7935 (m-80) REVERT: AE 38 ARG cc_start: 0.9158 (mtm110) cc_final: 0.8808 (ttp-110) REVERT: AE 41 GLU cc_start: 0.8865 (pt0) cc_final: 0.8265 (pp20) REVERT: AE 46 ASN cc_start: 0.8948 (t0) cc_final: 0.8587 (t0) REVERT: AE 49 LYS cc_start: 0.8695 (pttm) cc_final: 0.8477 (pmtt) REVERT: AE 61 LYS cc_start: 0.9675 (tttp) cc_final: 0.9353 (tttt) REVERT: AE 88 TYR cc_start: 0.9306 (OUTLIER) cc_final: 0.8697 (m-80) REVERT: AE 101 LYS cc_start: 0.8912 (OUTLIER) cc_final: 0.8604 (ptpp) REVERT: AE 148 GLU cc_start: 0.9167 (tp30) cc_final: 0.8644 (tp30) REVERT: AF 1 MET cc_start: 0.8661 (pp-130) cc_final: 0.8365 (ppp) REVERT: AF 10 ASN cc_start: 0.9183 (m-40) cc_final: 0.8865 (m110) REVERT: AF 37 ARG cc_start: 0.7052 (mtp85) cc_final: 0.5984 (mtp85) REVERT: AF 39 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.8095 (tmm160) REVERT: AF 56 VAL cc_start: 0.9239 (t) cc_final: 0.8932 (p) REVERT: AF 72 MET cc_start: 0.8648 (OUTLIER) cc_final: 0.7458 (tmm) REVERT: AF 86 ASP cc_start: 0.9255 (m-30) cc_final: 0.9018 (m-30) REVERT: AF 96 MET cc_start: 0.9069 (ppp) cc_final: 0.7990 (tmm) REVERT: AF 100 ASP cc_start: 0.8242 (t0) cc_final: 0.7622 (t0) REVERT: AF 117 ASN cc_start: 0.9066 (m110) cc_final: 0.8632 (m-40) REVERT: AF 128 GLN cc_start: 0.8894 (OUTLIER) cc_final: 0.8360 (pp30) REVERT: AH 47 ARG cc_start: 0.9512 (OUTLIER) cc_final: 0.9024 (ppp80) REVERT: AH 73 TYR cc_start: 0.9215 (t80) cc_final: 0.8858 (t80) REVERT: AH 100 ASP cc_start: 0.8644 (t0) cc_final: 0.8142 (t0) REVERT: AH 128 GLN cc_start: 0.9133 (tp40) cc_final: 0.8847 (tm-30) REVERT: AH 135 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8835 (mm-30) REVERT: AI 47 ASN cc_start: 0.9242 (m110) cc_final: 0.8910 (m110) REVERT: AI 54 GLU cc_start: 0.8521 (OUTLIER) cc_final: 0.8172 (mp0) REVERT: AI 82 ILE cc_start: 0.9451 (mm) cc_final: 0.8908 (mm) REVERT: AI 86 ASP cc_start: 0.8857 (m-30) cc_final: 0.8595 (m-30) REVERT: AJ 73 TYR cc_start: 0.9232 (t80) cc_final: 0.8971 (t80) REVERT: AJ 105 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.8052 (tt0) REVERT: AK 101 ASP cc_start: 0.8577 (t70) cc_final: 0.8329 (t0) REVERT: AK 158 ASP cc_start: 0.8940 (m-30) cc_final: 0.8727 (m-30) REVERT: AL 6 THR cc_start: 0.9534 (m) cc_final: 0.9213 (m) REVERT: AL 24 MET cc_start: 0.9148 (mmm) cc_final: 0.8934 (mmm) REVERT: AL 26 LYS cc_start: 0.9556 (mtpp) cc_final: 0.9146 (mtpp) REVERT: AL 27 LEU cc_start: 0.9804 (mt) cc_final: 0.9549 (mt) REVERT: AL 39 ARG cc_start: 0.9071 (ppp80) cc_final: 0.8727 (ptm-80) REVERT: AL 100 ASP cc_start: 0.8433 (t0) cc_final: 0.8084 (t0) REVERT: AN 76 GLU cc_start: 0.8555 (OUTLIER) cc_final: 0.8286 (mt-10) REVERT: AN 100 ASP cc_start: 0.8170 (t70) cc_final: 0.7681 (t70) REVERT: AN 144 ASP cc_start: 0.9243 (p0) cc_final: 0.9033 (p0) REVERT: AN 154 ASP cc_start: 0.9103 (m-30) cc_final: 0.8778 (m-30) REVERT: AO 154 ASP cc_start: 0.8670 (m-30) cc_final: 0.8326 (m-30) REVERT: AQ 1 MET cc_start: 0.8674 (OUTLIER) cc_final: 0.8347 (ppp) REVERT: AR 6 LYS cc_start: 0.9222 (ttmm) cc_final: 0.8720 (ttmm) REVERT: AR 10 ASN cc_start: 0.9076 (m-40) cc_final: 0.8801 (m-40) REVERT: AR 60 GLN cc_start: 0.9074 (mm110) cc_final: 0.8733 (mm110) REVERT: AR 80 THR cc_start: 0.9618 (OUTLIER) cc_final: 0.9254 (p) REVERT: AR 87 TYR cc_start: 0.9584 (m-10) cc_final: 0.9325 (m-10) REVERT: AR 100 ASP cc_start: 0.8383 (t70) cc_final: 0.8005 (t0) REVERT: AR 155 PHE cc_start: 0.9185 (t80) cc_final: 0.8979 (t80) REVERT: AS 87 TYR cc_start: 0.9102 (m-80) cc_final: 0.8833 (m-80) REVERT: AU 2 GLN cc_start: 0.8098 (tt0) cc_final: 0.7756 (tm-30) REVERT: AU 10 ASN cc_start: 0.9681 (m110) cc_final: 0.9472 (m-40) REVERT: AU 39 ARG cc_start: 0.8675 (ttp-110) cc_final: 0.8356 (mtp-110) REVERT: AU 71 ASN cc_start: 0.8028 (t0) cc_final: 0.7361 (t0) REVERT: AU 72 MET cc_start: 0.9353 (OUTLIER) cc_final: 0.8981 (tmm) REVERT: AU 83 ARG cc_start: 0.8792 (ttp-170) cc_final: 0.8508 (ttp-170) REVERT: AU 115 THR cc_start: 0.8799 (OUTLIER) cc_final: 0.8521 (p) REVERT: AU 128 GLN cc_start: 0.9260 (mp10) cc_final: 0.8996 (mm-40) REVERT: AU 147 LYS cc_start: 0.9513 (tptp) cc_final: 0.9294 (tppt) REVERT: AV 10 ASN cc_start: 0.9115 (m110) cc_final: 0.8912 (m-40) REVERT: AV 14 GLU cc_start: 0.9012 (tm-30) cc_final: 0.8677 (tm-30) REVERT: AV 27 LYS cc_start: 0.9503 (mmtt) cc_final: 0.9283 (mmpt) REVERT: AV 56 ASP cc_start: 0.9057 (m-30) cc_final: 0.8736 (p0) REVERT: AV 100 ASP cc_start: 0.7114 (t0) cc_final: 0.6874 (t0) REVERT: AW 1 MET cc_start: 0.6233 (tmm) cc_final: 0.5916 (tpp) REVERT: AW 2 GLN cc_start: 0.8600 (OUTLIER) cc_final: 0.7635 (tm-30) REVERT: AW 39 ARG cc_start: 0.8990 (mtm-85) cc_final: 0.8645 (ptp-110) REVERT: AW 47 ASN cc_start: 0.9152 (m110) cc_final: 0.8831 (p0) REVERT: AW 54 GLU cc_start: 0.8674 (OUTLIER) cc_final: 0.8322 (pp20) REVERT: AW 71 ASN cc_start: 0.7904 (OUTLIER) cc_final: 0.7599 (t0) REVERT: AW 72 MET cc_start: 0.9011 (OUTLIER) cc_final: 0.8554 (mmm) REVERT: AW 100 ASP cc_start: 0.8169 (t0) cc_final: 0.7798 (t0) REVERT: AX 102 THR cc_start: 0.8552 (p) cc_final: 0.8186 (p) REVERT: AX 105 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8411 (pp20) REVERT: AX 121 THR cc_start: 0.9322 (m) cc_final: 0.8768 (p) REVERT: AX 128 GLN cc_start: 0.8784 (mm-40) cc_final: 0.8414 (tp-100) REVERT: AY 2 GLN cc_start: 0.8656 (pt0) cc_final: 0.8228 (pt0) REVERT: AY 28 LYS cc_start: 0.9328 (mtmt) cc_final: 0.9111 (mptt) REVERT: AY 58 LYS cc_start: 0.9201 (ptmt) cc_final: 0.8920 (ptmm) REVERT: AY 67 ARG cc_start: 0.9017 (mtm-85) cc_final: 0.8506 (mtm-85) REVERT: AY 82 ILE cc_start: 0.9296 (mm) cc_final: 0.8979 (mm) REVERT: AY 86 ASP cc_start: 0.9037 (m-30) cc_final: 0.8703 (m-30) REVERT: AY 100 ASP cc_start: 0.8322 (t0) cc_final: 0.7854 (t0) REVERT: AY 117 ASN cc_start: 0.9206 (m-40) cc_final: 0.8815 (m-40) REVERT: AY 137 THR cc_start: 0.9566 (m) cc_final: 0.9280 (p) REVERT: AY 147 LYS cc_start: 0.9323 (ptpp) cc_final: 0.9016 (ptpp) REVERT: AY 148 GLU cc_start: 0.9055 (mp0) cc_final: 0.8680 (pm20) REVERT: AZ 22 GLU cc_start: 0.8833 (mt-10) cc_final: 0.8281 (mp0) REVERT: AZ 102 THR cc_start: 0.9165 (m) cc_final: 0.8935 (p) REVERT: AZ 106 GLU cc_start: 0.9106 (tm-30) cc_final: 0.8765 (tm-30) REVERT: AZ 107 ILE cc_start: 0.8813 (mm) cc_final: 0.8146 (mp) REVERT: AZ 132 GLU cc_start: 0.8323 (mt-10) cc_final: 0.7877 (tt0) REVERT: BA 2 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.6856 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9109 (tpp80) cc_final: 0.8745 (tpp80) REVERT: BA 26 TYR cc_start: 0.9190 (t80) cc_final: 0.8851 (t80) REVERT: BA 29 LYS cc_start: 0.8384 (tptt) cc_final: 0.7868 (mmtt) REVERT: BA 39 GLU cc_start: 0.9330 (tp30) cc_final: 0.8568 (tp30) REVERT: BA 42 ARG cc_start: 0.8691 (ttp80) cc_final: 0.8213 (ttp80) REVERT: BA 46 MET cc_start: 0.8780 (mmt) cc_final: 0.8544 (mmm) REVERT: BA 54 GLU cc_start: 0.9085 (pt0) cc_final: 0.8763 (pm20) REVERT: BA 66 LEU cc_start: 0.7935 (OUTLIER) cc_final: 0.7089 (mm) REVERT: BB 1 MET cc_start: 0.7942 (ptm) cc_final: 0.7305 (ptm) REVERT: BB 4 PHE cc_start: 0.8281 (m-80) cc_final: 0.7940 (m-80) REVERT: BB 37 PHE cc_start: 0.8598 (t80) cc_final: 0.8282 (t80) REVERT: BB 52 LYS cc_start: 0.7339 (tptp) cc_final: 0.7011 (tptp) REVERT: BD 291 GLU cc_start: 0.8695 (mm-30) cc_final: 0.8329 (mm-30) REVERT: BD 331 LYS cc_start: 0.9346 (OUTLIER) cc_final: 0.9124 (tmmm) REVERT: BD 392 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7562 (mm-30) REVERT: BD 643 LYS cc_start: 0.9275 (tppp) cc_final: 0.8944 (tppp) REVERT: BD 657 GLU cc_start: 0.8159 (tt0) cc_final: 0.7951 (tt0) REVERT: BD 705 GLU cc_start: 0.7470 (OUTLIER) cc_final: 0.7000 (pp20) REVERT: BD 706 ILE cc_start: 0.8512 (mm) cc_final: 0.8277 (mm) REVERT: BD 789 LYS cc_start: 0.9321 (OUTLIER) cc_final: 0.8941 (mttm) REVERT: BD 882 GLU cc_start: 0.8348 (mp0) cc_final: 0.8137 (mp0) REVERT: BF 202 ARG cc_start: 0.9349 (ttp-110) cc_final: 0.8984 (ttp-110) REVERT: BG 112 GLU cc_start: 0.8567 (pp20) cc_final: 0.8232 (pp20) REVERT: BG 115 ARG cc_start: 0.8573 (ptp-110) cc_final: 0.7936 (ptp90) REVERT: BG 116 GLN cc_start: 0.8887 (mm110) cc_final: 0.8491 (mm-40) REVERT: BH 38 ARG cc_start: 0.9030 (ppp-140) cc_final: 0.8555 (ppt170) REVERT: BH 59 PHE cc_start: 0.9257 (m-10) cc_final: 0.8610 (m-80) REVERT: BH 77 MET cc_start: 0.8422 (mmp) cc_final: 0.8134 (tpp) REVERT: BH 113 ARG cc_start: 0.8934 (mpt-90) cc_final: 0.8696 (mpt-90) REVERT: BH 141 MET cc_start: 0.6032 (tpp) cc_final: 0.5438 (tpp) REVERT: BI 3 ASP cc_start: 0.8108 (p0) cc_final: 0.7847 (p0) REVERT: BI 10 ASN cc_start: 0.8239 (t0) cc_final: 0.7848 (t0) REVERT: BI 13 ASP cc_start: 0.9149 (m-30) cc_final: 0.8398 (t0) REVERT: BI 71 ASN cc_start: 0.7637 (t0) cc_final: 0.6479 (t0) REVERT: BI 77 ARG cc_start: 0.8921 (tpp80) cc_final: 0.8507 (tpp-160) REVERT: BI 131 GLN cc_start: 0.9224 (mm-40) cc_final: 0.8712 (mm110) REVERT: BJ 38 ARG cc_start: 0.8806 (tmm-80) cc_final: 0.8271 (tmm-80) REVERT: BJ 85 MET cc_start: 0.9038 (OUTLIER) cc_final: 0.8702 (mpp) REVERT: BJ 124 GLU cc_start: 0.8655 (OUTLIER) cc_final: 0.8082 (pm20) REVERT: BJ 148 GLU cc_start: 0.9045 (mp0) cc_final: 0.7975 (tp30) REVERT: BK 24 MET cc_start: 0.8595 (mmt) cc_final: 0.8166 (tpt) REVERT: BK 25 ASP cc_start: 0.9536 (m-30) cc_final: 0.9050 (p0) REVERT: BK 71 ASN cc_start: 0.7584 (t0) cc_final: 0.7288 (t0) REVERT: BK 78 TYR cc_start: 0.8561 (t80) cc_final: 0.7924 (t80) REVERT: BK 144 ASP cc_start: 0.8973 (p0) cc_final: 0.8638 (t0) REVERT: BK 154 ASP cc_start: 0.9256 (m-30) cc_final: 0.8779 (m-30) REVERT: BL 6 GLN cc_start: 0.8258 (pt0) cc_final: 0.7844 (pt0) REVERT: BL 38 ARG cc_start: 0.9204 (ttp-110) cc_final: 0.8935 (ttp-110) REVERT: BL 49 LYS cc_start: 0.8762 (mppt) cc_final: 0.8455 (mppt) REVERT: BL 57 GLN cc_start: 0.9226 (tp-100) cc_final: 0.8931 (mp10) REVERT: BL 62 HIS cc_start: 0.8990 (m170) cc_final: 0.8643 (m170) REVERT: BL 76 ARG cc_start: 0.8575 (ppp80) cc_final: 0.8290 (ttp80) REVERT: BL 77 GLN cc_start: 0.8806 (mp10) cc_final: 0.8466 (mp10) REVERT: BL 83 ARG cc_start: 0.8836 (tmm-80) cc_final: 0.8442 (tmm-80) REVERT: BL 94 TYR cc_start: 0.8592 (m-10) cc_final: 0.8196 (m-80) REVERT: BM 9 ILE cc_start: 0.9161 (OUTLIER) cc_final: 0.8885 (tp) REVERT: BM 72 MET cc_start: 0.8655 (tpp) cc_final: 0.8314 (tpp) REVERT: BM 78 TYR cc_start: 0.9066 (t80) cc_final: 0.8743 (t80) REVERT: BM 84 ASP cc_start: 0.9046 (m-30) cc_final: 0.8733 (m-30) REVERT: BM 86 ASP cc_start: 0.9267 (m-30) cc_final: 0.9046 (m-30) REVERT: BM 97 LEU cc_start: 0.9409 (OUTLIER) cc_final: 0.9139 (tt) REVERT: BM 100 ASP cc_start: 0.8476 (t0) cc_final: 0.8072 (t0) REVERT: BM 117 ASN cc_start: 0.9171 (m110) cc_final: 0.8951 (m-40) REVERT: BM 128 GLN cc_start: 0.8521 (pp30) cc_final: 0.8113 (pp30) REVERT: BM 154 ASP cc_start: 0.9207 (m-30) cc_final: 0.8931 (m-30) REVERT: BO 61 LYS cc_start: 0.9234 (mppt) cc_final: 0.8869 (mtmm) REVERT: BO 65 ILE cc_start: 0.9189 (mm) cc_final: 0.8983 (pt) REVERT: BO 77 MET cc_start: 0.8676 (OUTLIER) cc_final: 0.8348 (mmm) REVERT: BO 105 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8580 (tp30) REVERT: BO 128 GLN cc_start: 0.8978 (tp-100) cc_final: 0.8343 (tp-100) REVERT: BO 135 GLU cc_start: 0.8889 (OUTLIER) cc_final: 0.8588 (mm-30) REVERT: BP 10 ASN cc_start: 0.9295 (m110) cc_final: 0.9058 (m110) REVERT: BP 20 ASP cc_start: 0.8834 (p0) cc_final: 0.8598 (p0) REVERT: BP 36 LEU cc_start: 0.9472 (OUTLIER) cc_final: 0.9055 (mm) REVERT: BQ 27 LYS cc_start: 0.9080 (ptpp) cc_final: 0.8713 (ptpp) REVERT: BQ 88 TYR cc_start: 0.9154 (m-80) cc_final: 0.8905 (m-80) REVERT: BQ 159 LYS cc_start: 0.9588 (tppp) cc_final: 0.9118 (tppp) REVERT: BR 13 ASP cc_start: 0.9043 (t70) cc_final: 0.8809 (t0) REVERT: BR 43 MET cc_start: 0.9067 (tmt) cc_final: 0.8866 (tmt) REVERT: BS 1 MET cc_start: 0.8716 (ptm) cc_final: 0.8211 (ptm) REVERT: BS 5 ILE cc_start: 0.9294 (OUTLIER) cc_final: 0.9018 (pp) REVERT: BS 85 LEU cc_start: 0.9660 (OUTLIER) cc_final: 0.9413 (mm) REVERT: BS 106 GLU cc_start: 0.8713 (tm-30) cc_final: 0.8411 (tt0) REVERT: BS 144 ASP cc_start: 0.8669 (OUTLIER) cc_final: 0.8337 (p0) REVERT: BU 24 ASP cc_start: 0.8874 (m-30) cc_final: 0.8633 (m-30) REVERT: BU 64 ASP cc_start: 0.9160 (p0) cc_final: 0.8920 (p0) REVERT: BU 100 ASP cc_start: 0.8133 (t0) cc_final: 0.7771 (t70) REVERT: BU 154 ASP cc_start: 0.8878 (m-30) cc_final: 0.8518 (m-30) REVERT: BV 28 LYS cc_start: 0.9431 (mmmm) cc_final: 0.9208 (mmtp) REVERT: BV 114 GLU cc_start: 0.8523 (mp0) cc_final: 0.8149 (mp0) REVERT: BW 100 ASP cc_start: 0.8225 (t0) cc_final: 0.7846 (t0) REVERT: BW 134 LYS cc_start: 0.9447 (OUTLIER) cc_final: 0.8897 (ttmm) REVERT: BX 1 MET cc_start: 0.8689 (OUTLIER) cc_final: 0.8369 (ppp) REVERT: BX 107 ARG cc_start: 0.8775 (mmm160) cc_final: 0.8566 (mmm160) REVERT: BX 114 GLU cc_start: 0.8023 (mp0) cc_final: 0.7654 (mp0) REVERT: BX 144 ASP cc_start: 0.8555 (p0) cc_final: 0.8130 (p0) REVERT: BY 37 LEU cc_start: 0.9695 (OUTLIER) cc_final: 0.9414 (mp) REVERT: BY 75 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8210 (tt0) REVERT: BY 88 TYR cc_start: 0.8967 (m-80) cc_final: 0.8407 (m-80) REVERT: BZ 10 ASN cc_start: 0.9448 (m110) cc_final: 0.8976 (m-40) REVERT: BZ 24 MET cc_start: 0.9154 (mmm) cc_final: 0.8802 (mmm) REVERT: BZ 26 LYS cc_start: 0.9571 (mtpp) cc_final: 0.9303 (mttp) REVERT: BZ 58 LYS cc_start: 0.9135 (tppt) cc_final: 0.8789 (ttmm) REVERT: BZ 88 TYR cc_start: 0.8939 (m-80) cc_final: 0.8620 (m-80) REVERT: BZ 135 GLU cc_start: 0.8009 (pp20) cc_final: 0.7713 (pp20) REVERT: CB 6 LYS cc_start: 0.9327 (mmtp) cc_final: 0.9124 (mttp) REVERT: CB 10 ASN cc_start: 0.9010 (m-40) cc_final: 0.8516 (m-40) REVERT: CB 14 GLU cc_start: 0.8767 (OUTLIER) cc_final: 0.8303 (mt-10) REVERT: CB 53 GLN cc_start: 0.8516 (OUTLIER) cc_final: 0.7882 (tm-30) REVERT: CB 100 ASP cc_start: 0.8455 (t0) cc_final: 0.7700 (t0) REVERT: CB 141 MET cc_start: 0.7746 (ppp) cc_final: 0.7146 (ppp) REVERT: CC 15 GLN cc_start: 0.9362 (OUTLIER) cc_final: 0.8862 (pm20) REVERT: CC 53 LYS cc_start: 0.9322 (ptmm) cc_final: 0.9042 (tttp) REVERT: CC 88 TYR cc_start: 0.9048 (m-80) cc_final: 0.8682 (m-80) REVERT: CC 106 GLU cc_start: 0.8929 (pt0) cc_final: 0.8509 (pt0) REVERT: CD 6 LYS cc_start: 0.9085 (mtpp) cc_final: 0.8822 (mtpp) REVERT: CD 24 ASP cc_start: 0.9275 (t70) cc_final: 0.9050 (t70) REVERT: CD 52 LYS cc_start: 0.9009 (tppp) cc_final: 0.8711 (tppp) REVERT: CD 56 ASP cc_start: 0.8877 (m-30) cc_final: 0.8550 (m-30) REVERT: CD 60 GLN cc_start: 0.9258 (pp30) cc_final: 0.8999 (pp30) REVERT: CD 73 TYR cc_start: 0.9102 (t80) cc_final: 0.8545 (t80) REVERT: CD 88 TYR cc_start: 0.9249 (m-80) cc_final: 0.8925 (m-80) REVERT: CE 2 GLN cc_start: 0.7917 (tm-30) cc_final: 0.7184 (tm-30) REVERT: CE 24 MET cc_start: 0.9299 (mmm) cc_final: 0.8776 (mmm) REVERT: CE 82 ILE cc_start: 0.9450 (OUTLIER) cc_final: 0.8844 (mp) REVERT: CE 86 ASP cc_start: 0.9125 (m-30) cc_final: 0.8749 (m-30) REVERT: CE 100 ASP cc_start: 0.8429 (t0) cc_final: 0.7972 (t0) REVERT: CE 105 ASP cc_start: 0.8566 (m-30) cc_final: 0.8169 (m-30) REVERT: CE 128 GLN cc_start: 0.9298 (mt0) cc_final: 0.9090 (mm-40) REVERT: CE 147 LYS cc_start: 0.9619 (pptt) cc_final: 0.9414 (pptt) REVERT: CF 27 LYS cc_start: 0.9368 (mmtt) cc_final: 0.9131 (mmpt) REVERT: CF 41 GLU cc_start: 0.8884 (OUTLIER) cc_final: 0.8624 (pm20) REVERT: CF 60 GLN cc_start: 0.8547 (pp30) cc_final: 0.8250 (pp30) REVERT: CF 61 LYS cc_start: 0.9642 (OUTLIER) cc_final: 0.9347 (ttpt) REVERT: CF 145 ASP cc_start: 0.9290 (m-30) cc_final: 0.9005 (m-30) REVERT: CF 148 GLU cc_start: 0.8955 (tp30) cc_final: 0.8251 (tp30) REVERT: CG 15 GLN cc_start: 0.8390 (pp30) cc_final: 0.7955 (pp30) REVERT: CG 17 LYS cc_start: 0.8713 (mtmp) cc_final: 0.8471 (mtmm) REVERT: CG 54 GLU cc_start: 0.8526 (tp30) cc_final: 0.8066 (tp30) REVERT: CG 58 LYS cc_start: 0.9364 (mtpt) cc_final: 0.8702 (mtpm) REVERT: CG 86 ASP cc_start: 0.8716 (m-30) cc_final: 0.8421 (m-30) REVERT: CG 105 ASP cc_start: 0.8467 (p0) cc_final: 0.8222 (p0) REVERT: CG 114 GLU cc_start: 0.9131 (pm20) cc_final: 0.8884 (pm20) REVERT: CG 149 MET cc_start: 0.9479 (mmt) cc_final: 0.9190 (mmt) REVERT: CI 2 ARG cc_start: 0.8076 (mtm-85) cc_final: 0.7698 (mpt90) REVERT: CI 6 ILE cc_start: 0.9103 (pp) cc_final: 0.8895 (mm) REVERT: CI 37 PHE cc_start: 0.8981 (t80) cc_final: 0.8536 (t80) REVERT: CI 46 MET cc_start: 0.8604 (mmm) cc_final: 0.8286 (mpt) REVERT: CJ 3 MET cc_start: 0.7891 (mmm) cc_final: 0.7569 (mmm) REVERT: CJ 5 ARG cc_start: 0.8593 (ttm-80) cc_final: 0.8201 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9085 (m) cc_final: 0.8806 (p) REVERT: CJ 9 CYS cc_start: 0.8896 (t) cc_final: 0.8635 (t) REVERT: CJ 54 GLU cc_start: 0.7710 (pp20) cc_final: 0.7318 (pp20) REVERT: CL 60 LEU cc_start: 0.9719 (OUTLIER) cc_final: 0.9483 (mm) REVERT: CL 70 ARG cc_start: 0.9181 (mtp-110) cc_final: 0.8822 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9246 (m-80) cc_final: 0.8796 (m-80) REVERT: CL 209 TYR cc_start: 0.7895 (t80) cc_final: 0.7594 (t80) REVERT: CL 313 ASP cc_start: 0.8320 (m-30) cc_final: 0.7847 (m-30) REVERT: CL 316 MET cc_start: 0.8944 (tpp) cc_final: 0.8540 (ttt) REVERT: CL 586 GLU cc_start: 0.8342 (mp0) cc_final: 0.7979 (mp0) REVERT: CL 590 LYS cc_start: 0.8981 (mmtm) cc_final: 0.8646 (mmtm) REVERT: CL 759 GLU cc_start: 0.7601 (tm-30) cc_final: 0.7395 (tm-30) REVERT: CL 779 GLU cc_start: 0.8370 (tp30) cc_final: 0.7893 (tp30) REVERT: CN 202 ARG cc_start: 0.9231 (tmm-80) cc_final: 0.8932 (tmm-80) REVERT: CN 243 GLU cc_start: 0.8723 (tp30) cc_final: 0.8504 (tp30) REVERT: CO 92 ASP cc_start: 0.8690 (t0) cc_final: 0.8447 (t0) REVERT: CO 108 ASN cc_start: 0.9280 (m-40) cc_final: 0.8829 (m-40) REVERT: CP 23 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.9075 (mm) REVERT: CP 41 GLU cc_start: 0.8865 (OUTLIER) cc_final: 0.8532 (pm20) REVERT: CP 64 ASP cc_start: 0.9112 (p0) cc_final: 0.8788 (p0) REVERT: CP 105 GLU cc_start: 0.8602 (pt0) cc_final: 0.8136 (pt0) REVERT: CP 141 MET cc_start: 0.7657 (ttp) cc_final: 0.7103 (ttp) REVERT: CP 145 ASP cc_start: 0.7856 (OUTLIER) cc_final: 0.7077 (p0) REVERT: CP 160 MET cc_start: 0.8833 (tpp) cc_final: 0.8531 (ttp) REVERT: CQ 28 LYS cc_start: 0.9402 (mmpt) cc_final: 0.8945 (mttp) REVERT: CQ 39 ARG cc_start: 0.8546 (ptt-90) cc_final: 0.8310 (ptt-90) REVERT: CQ 53 LYS cc_start: 0.8934 (tmmt) cc_final: 0.8096 (ptmm) REVERT: CQ 100 ASP cc_start: 0.8474 (t70) cc_final: 0.8071 (t0) REVERT: CR 17 TYR cc_start: 0.8873 (OUTLIER) cc_final: 0.7290 (t80) REVERT: CR 25 ARG cc_start: 0.8650 (OUTLIER) cc_final: 0.8391 (mmm-85) REVERT: CR 60 GLN cc_start: 0.8450 (pp30) cc_final: 0.7998 (pp30) REVERT: CR 145 ASP cc_start: 0.8767 (m-30) cc_final: 0.8354 (t0) REVERT: CR 159 LYS cc_start: 0.8876 (ttmm) cc_final: 0.8622 (ptmm) REVERT: CS 10 ASN cc_start: 0.8910 (m110) cc_final: 0.8621 (m-40) REVERT: CS 15 GLN cc_start: 0.8926 (pm20) cc_final: 0.8644 (pp30) REVERT: CS 28 LYS cc_start: 0.9444 (mmpt) cc_final: 0.9232 (mmtm) REVERT: CS 106 GLU cc_start: 0.7715 (tm-30) cc_final: 0.7496 (tm-30) REVERT: CT 61 LYS cc_start: 0.9298 (ttpt) cc_final: 0.9003 (ttmt) REVERT: CT 86 ASP cc_start: 0.9108 (t70) cc_final: 0.8858 (t0) REVERT: CT 128 GLN cc_start: 0.9086 (tp40) cc_final: 0.8687 (tp-100) REVERT: CT 134 LYS cc_start: 0.9357 (OUTLIER) cc_final: 0.9145 (tttt) REVERT: CT 141 MET cc_start: 0.8316 (ttm) cc_final: 0.8015 (tmm) REVERT: CU 15 GLN cc_start: 0.8487 (OUTLIER) cc_final: 0.8040 (pp30) REVERT: CU 25 ASP cc_start: 0.8805 (m-30) cc_final: 0.8516 (m-30) REVERT: CU 28 LYS cc_start: 0.9158 (mttp) cc_final: 0.8750 (mttp) REVERT: CU 128 GLN cc_start: 0.8834 (OUTLIER) cc_final: 0.8599 (mp10) REVERT: CU 154 ASP cc_start: 0.8763 (m-30) cc_final: 0.8523 (m-30) REVERT: CW 5 THR cc_start: 0.9008 (m) cc_final: 0.8398 (p) REVERT: CW 6 LYS cc_start: 0.9178 (tppp) cc_final: 0.8878 (tmmt) REVERT: CW 10 ASN cc_start: 0.9156 (t160) cc_final: 0.8825 (t0) REVERT: CW 77 MET cc_start: 0.7288 (mpp) cc_final: 0.6661 (mpp) REVERT: CW 105 GLU cc_start: 0.8693 (mm-30) cc_final: 0.8135 (mm-30) REVERT: CX 47 ASN cc_start: 0.9271 (p0) cc_final: 0.9015 (p0) REVERT: CX 157 CYS cc_start: 0.9207 (OUTLIER) cc_final: 0.8904 (m) REVERT: CY 22 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8390 (mt-10) REVERT: CY 24 ASP cc_start: 0.8696 (p0) cc_final: 0.8430 (p0) REVERT: CZ 15 GLN cc_start: 0.9084 (pt0) cc_final: 0.8813 (pt0) REVERT: CZ 106 GLU cc_start: 0.8723 (tt0) cc_final: 0.8477 (tt0) REVERT: CZ 148 GLU cc_start: 0.8604 (mm-30) cc_final: 0.8363 (mp0) REVERT: DA 10 ASN cc_start: 0.8849 (t0) cc_final: 0.8607 (t0) REVERT: DB 24 MET cc_start: 0.8616 (mmm) cc_final: 0.8252 (mmm) REVERT: DB 39 ARG cc_start: 0.8719 (mtm110) cc_final: 0.8509 (ptp-110) REVERT: DB 53 LYS cc_start: 0.9025 (tmmt) cc_final: 0.8496 (tttt) REVERT: DB 113 LYS cc_start: 0.9309 (ttpp) cc_final: 0.8951 (tmmt) REVERT: DF 201 ARG cc_start: 0.7372 (mpp-170) cc_final: 0.6949 (mpp-170) REVERT: DF 209 LYS cc_start: 0.9296 (mppt) cc_final: 0.9080 (mppt) REVERT: DF 214 ASN cc_start: 0.8655 (t0) cc_final: 0.8390 (t0) REVERT: DF 216 MET cc_start: 0.8853 (mmp) cc_final: 0.8433 (mmm) REVERT: DF 221 MET cc_start: 0.8388 (OUTLIER) cc_final: 0.7979 (tpt) REVERT: DG 5 THR cc_start: 0.9103 (m) cc_final: 0.8824 (m) REVERT: DG 6 LYS cc_start: 0.9421 (mmmt) cc_final: 0.9091 (tmmt) REVERT: DG 14 GLU cc_start: 0.7754 (pt0) cc_final: 0.7533 (pt0) REVERT: DG 22 GLU cc_start: 0.8840 (mp0) cc_final: 0.8114 (mp0) REVERT: DG 53 GLN cc_start: 0.9136 (mt0) cc_final: 0.8849 (mt0) REVERT: DG 104 ILE cc_start: 0.9177 (pt) cc_final: 0.8875 (pp) REVERT: DG 123 ILE cc_start: 0.8242 (OUTLIER) cc_final: 0.7754 (mm) REVERT: DG 159 LYS cc_start: 0.8917 (tptp) cc_final: 0.8628 (tttm) REVERT: DG 160 MET cc_start: 0.8737 (tmm) cc_final: 0.8403 (tmm) REVERT: DH 15 GLN cc_start: 0.8742 (OUTLIER) cc_final: 0.8266 (pp30) REVERT: DH 17 LYS cc_start: 0.9092 (ptpt) cc_final: 0.8648 (ptpp) REVERT: DH 28 LYS cc_start: 0.9296 (mmmm) cc_final: 0.8866 (mmtm) REVERT: DH 82 ILE cc_start: 0.9529 (mm) cc_final: 0.9007 (mm) REVERT: DH 86 ASP cc_start: 0.8842 (m-30) cc_final: 0.8405 (m-30) REVERT: DH 100 ASP cc_start: 0.8066 (t0) cc_final: 0.7767 (t0) REVERT: DI 75 GLU cc_start: 0.8706 (tm-30) cc_final: 0.8345 (tm-30) REVERT: DI 105 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8570 (tp30) REVERT: DI 135 GLU cc_start: 0.8790 (tm-30) cc_final: 0.8506 (tm-30) REVERT: DI 148 GLU cc_start: 0.8888 (tt0) cc_final: 0.8514 (tm-30) REVERT: DI 152 TYR cc_start: 0.9080 (m-80) cc_final: 0.8736 (m-80) REVERT: DI 154 ASP cc_start: 0.8991 (m-30) cc_final: 0.8767 (m-30) REVERT: DJ 2 GLN cc_start: 0.9177 (pt0) cc_final: 0.8341 (pt0) REVERT: DJ 10 ASN cc_start: 0.9417 (m110) cc_final: 0.9013 (m110) REVERT: DJ 24 MET cc_start: 0.9409 (mmp) cc_final: 0.9136 (mmp) REVERT: DJ 25 ASP cc_start: 0.9253 (m-30) cc_final: 0.8961 (m-30) REVERT: DJ 39 ARG cc_start: 0.8540 (mtm-85) cc_final: 0.8311 (mtm-85) REVERT: DJ 54 GLU cc_start: 0.8537 (tm-30) cc_final: 0.8120 (tm-30) REVERT: DJ 73 TYR cc_start: 0.7562 (t80) cc_final: 0.7257 (t80) REVERT: DJ 100 ASP cc_start: 0.8621 (t70) cc_final: 0.8183 (t0) REVERT: DJ 114 GLU cc_start: 0.9137 (pm20) cc_final: 0.8923 (pm20) REVERT: DJ 144 ASP cc_start: 0.8913 (p0) cc_final: 0.8556 (p0) REVERT: DJ 148 GLU cc_start: 0.7993 (tm-30) cc_final: 0.7734 (tm-30) REVERT: DK 24 ASP cc_start: 0.8839 (p0) cc_final: 0.8603 (p0) REVERT: DK 105 GLU cc_start: 0.8393 (tp30) cc_final: 0.8003 (tp30) REVERT: DK 128 GLN cc_start: 0.9254 (tp40) cc_final: 0.8767 (tp40) REVERT: DK 131 ARG cc_start: 0.9037 (mtt90) cc_final: 0.8768 (ttm110) REVERT: DK 135 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8592 (mt-10) REVERT: DK 160 MET cc_start: 0.8426 (tpp) cc_final: 0.8188 (ttm) REVERT: DL 13 ASP cc_start: 0.8653 (t0) cc_final: 0.8436 (t0) REVERT: DL 54 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.8308 (pm20) REVERT: DL 147 LYS cc_start: 0.9152 (mppt) cc_final: 0.8923 (mppt) REVERT: DL 154 ASP cc_start: 0.8997 (m-30) cc_final: 0.8662 (m-30) REVERT: DL 155 TYR cc_start: 0.9176 (t80) cc_final: 0.8835 (t80) REVERT: DN 23 LEU cc_start: 0.9386 (mm) cc_final: 0.9133 (mm) REVERT: DN 76 GLU cc_start: 0.6503 (OUTLIER) cc_final: 0.5892 (tp30) REVERT: DN 89 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9111 (tm) REVERT: DN 100 ASP cc_start: 0.8660 (t70) cc_final: 0.8345 (t70) REVERT: DN 141 MET cc_start: 0.7207 (pp-130) cc_final: 0.6881 (pp-130) REVERT: DN 159 LYS cc_start: 0.9464 (OUTLIER) cc_final: 0.9242 (mmtm) REVERT: DO 2 GLN cc_start: 0.8838 (pp30) cc_final: 0.8168 (pp30) REVERT: DO 15 GLN cc_start: 0.9328 (mp10) cc_final: 0.8998 (pm20) REVERT: DO 31 PHE cc_start: 0.8473 (m-80) cc_final: 0.8019 (m-80) REVERT: DO 54 GLU cc_start: 0.8888 (OUTLIER) cc_final: 0.8562 (mm-30) REVERT: DO 58 LYS cc_start: 0.9093 (pttt) cc_final: 0.8772 (ptmm) REVERT: DO 64 ASP cc_start: 0.9112 (p0) cc_final: 0.8759 (p0) REVERT: DO 88 TYR cc_start: 0.8765 (m-80) cc_final: 0.8259 (m-80) REVERT: DO 100 ASP cc_start: 0.8446 (t0) cc_final: 0.7505 (t0) REVERT: DO 131 GLN cc_start: 0.8570 (mm110) cc_final: 0.8136 (mm110) REVERT: DO 147 LYS cc_start: 0.9218 (ptpp) cc_final: 0.8770 (ptpp) REVERT: DP 22 GLU cc_start: 0.8674 (mt-10) cc_final: 0.8195 (mt-10) REVERT: DP 52 LYS cc_start: 0.8827 (tppp) cc_final: 0.8582 (tppp) REVERT: DP 60 GLN cc_start: 0.8783 (OUTLIER) cc_final: 0.8371 (mp10) REVERT: DP 109 LEU cc_start: 0.9478 (tp) cc_final: 0.9173 (tp) REVERT: DP 154 ASP cc_start: 0.8777 (m-30) cc_final: 0.8479 (m-30) REVERT: DQ 15 GLN cc_start: 0.8345 (pp30) cc_final: 0.8130 (pp30) REVERT: DQ 17 LYS cc_start: 0.8837 (mtpt) cc_final: 0.8416 (mtpt) REVERT: DQ 25 ASP cc_start: 0.8947 (m-30) cc_final: 0.8633 (m-30) REVERT: DQ 28 LYS cc_start: 0.9308 (mtpt) cc_final: 0.8981 (mtmm) REVERT: DQ 106 GLU cc_start: 0.8847 (tm-30) cc_final: 0.8540 (tm-30) REVERT: DQ 148 GLU cc_start: 0.8607 (mm-30) cc_final: 0.8159 (mm-30) REVERT: DR 52 LYS cc_start: 0.9102 (mmtp) cc_final: 0.8828 (mmmm) REVERT: DR 105 GLU cc_start: 0.8459 (tm-30) cc_final: 0.8146 (tm-30) REVERT: DR 154 ASP cc_start: 0.9153 (m-30) cc_final: 0.8723 (m-30) REVERT: DS 86 ASP cc_start: 0.8728 (m-30) cc_final: 0.8482 (m-30) REVERT: DS 113 LYS cc_start: 0.8993 (tppp) cc_final: 0.8672 (tppp) REVERT: DS 117 ASN cc_start: 0.9184 (m-40) cc_final: 0.8952 (m-40) REVERT: DS 131 GLN cc_start: 0.9082 (mm-40) cc_final: 0.8764 (mm110) REVERT: DV 238 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8317 (mm110) REVERT: DW 241 ASN cc_start: 0.8820 (p0) cc_final: 0.8501 (p0) outliers start: 448 outliers final: 266 residues processed: 3697 average time/residue: 1.7558 time to fit residues: 9066.0821 Evaluate side-chains 3633 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 3304 time to evaluate : 8.866 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 18 LEU Chi-restraints excluded: chain AA residue 66 VAL Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AA residue 104 ILE Chi-restraints excluded: chain AA residue 160 MET Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AB residue 160 LEU Chi-restraints excluded: chain AC residue 64 ASP Chi-restraints excluded: chain AC residue 82 LEU Chi-restraints excluded: chain AC residue 102 THR Chi-restraints excluded: chain AC residue 132 GLU Chi-restraints excluded: chain AD residue 6 THR Chi-restraints excluded: chain AD residue 45 SER Chi-restraints excluded: chain AD residue 119 LEU Chi-restraints excluded: chain AD residue 144 ASP Chi-restraints excluded: chain AE residue 27 GLN Chi-restraints excluded: chain AE residue 51 VAL Chi-restraints excluded: chain AE residue 53 GLN Chi-restraints excluded: chain AE residue 88 TYR Chi-restraints excluded: chain AE residue 101 LYS Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 39 ARG Chi-restraints excluded: chain AF residue 58 LYS Chi-restraints excluded: chain AF residue 66 THR Chi-restraints excluded: chain AF residue 72 MET Chi-restraints excluded: chain AF residue 128 GLN Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AH residue 24 ASP Chi-restraints excluded: chain AH residue 47 ARG Chi-restraints excluded: chain AI residue 54 GLU Chi-restraints excluded: chain AI residue 135 GLU Chi-restraints excluded: chain AI residue 144 ASP Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AJ residue 98 SER Chi-restraints excluded: chain AJ residue 105 GLU Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AL residue 53 LYS Chi-restraints excluded: chain AL residue 64 ASP Chi-restraints excluded: chain AL residue 106 GLU Chi-restraints excluded: chain AL residue 135 GLU Chi-restraints excluded: chain AN residue 8 ILE Chi-restraints excluded: chain AN residue 41 GLU Chi-restraints excluded: chain AN residue 76 GLU Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 72 MET Chi-restraints excluded: chain AO residue 133 ILE Chi-restraints excluded: chain AP residue 9 VAL Chi-restraints excluded: chain AP residue 49 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 135 GLU Chi-restraints excluded: chain AQ residue 1 MET Chi-restraints excluded: chain AQ residue 137 THR Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AR residue 80 THR Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 53 LYS Chi-restraints excluded: chain AU residue 58 LYS Chi-restraints excluded: chain AU residue 72 MET Chi-restraints excluded: chain AU residue 93 THR Chi-restraints excluded: chain AU residue 115 THR Chi-restraints excluded: chain AU residue 161 SER Chi-restraints excluded: chain AV residue 121 THR Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 72 MET Chi-restraints excluded: chain AW residue 160 LEU Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AY residue 126 THR Chi-restraints excluded: chain AY residue 133 ILE Chi-restraints excluded: chain AZ residue 14 GLU Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain AZ residue 58 LEU Chi-restraints excluded: chain AZ residue 135 GLU Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 24 ASN Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 66 LEU Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 252 GLU Chi-restraints excluded: chain BD residue 331 LYS Chi-restraints excluded: chain BD residue 343 LEU Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 605 MET Chi-restraints excluded: chain BD residue 649 PHE Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 705 GLU Chi-restraints excluded: chain BD residue 721 THR Chi-restraints excluded: chain BD residue 789 LYS Chi-restraints excluded: chain BD residue 831 LEU Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BF residue 225 ILE Chi-restraints excluded: chain BF residue 239 ASN Chi-restraints excluded: chain BH residue 43 LEU Chi-restraints excluded: chain BH residue 75 GLU Chi-restraints excluded: chain BH residue 102 THR Chi-restraints excluded: chain BI residue 85 LEU Chi-restraints excluded: chain BI residue 86 ASP Chi-restraints excluded: chain BJ residue 49 THR Chi-restraints excluded: chain BJ residue 58 LEU Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 85 MET Chi-restraints excluded: chain BJ residue 89 LEU Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BJ residue 124 GLU Chi-restraints excluded: chain BK residue 67 ARG Chi-restraints excluded: chain BK residue 72 MET Chi-restraints excluded: chain BK residue 151 VAL Chi-restraints excluded: chain BK residue 160 LEU Chi-restraints excluded: chain BL residue 3 VAL Chi-restraints excluded: chain BL residue 20 SER Chi-restraints excluded: chain BL residue 85 TYR Chi-restraints excluded: chain BL residue 119 LEU Chi-restraints excluded: chain BM residue 5 ILE Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 9 ILE Chi-restraints excluded: chain BM residue 66 THR Chi-restraints excluded: chain BM residue 74 THR Chi-restraints excluded: chain BM residue 96 MET Chi-restraints excluded: chain BM residue 97 LEU Chi-restraints excluded: chain BM residue 134 LYS Chi-restraints excluded: chain BO residue 39 ILE Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 77 MET Chi-restraints excluded: chain BO residue 97 VAL Chi-restraints excluded: chain BO residue 135 GLU Chi-restraints excluded: chain BP residue 36 LEU Chi-restraints excluded: chain BP residue 72 MET Chi-restraints excluded: chain BQ residue 97 VAL Chi-restraints excluded: chain BR residue 5 VAL Chi-restraints excluded: chain BR residue 50 THR Chi-restraints excluded: chain BR residue 75 THR Chi-restraints excluded: chain BR residue 147 LEU Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BR residue 160 MET Chi-restraints excluded: chain BS residue 5 ILE Chi-restraints excluded: chain BS residue 25 ASP Chi-restraints excluded: chain BS residue 64 ASP Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 103 ILE Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BS residue 144 ASP Chi-restraints excluded: chain BV residue 36 LEU Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BW residue 97 VAL Chi-restraints excluded: chain BW residue 134 LYS Chi-restraints excluded: chain BW residue 135 GLU Chi-restraints excluded: chain BX residue 1 MET Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BX residue 64 ASP Chi-restraints excluded: chain BX residue 74 THR Chi-restraints excluded: chain BX residue 161 SER Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 49 THR Chi-restraints excluded: chain BY residue 130 VAL Chi-restraints excluded: chain BZ residue 123 ILE Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain BZ residue 147 LYS Chi-restraints excluded: chain CB residue 14 GLU Chi-restraints excluded: chain CB residue 23 LEU Chi-restraints excluded: chain CB residue 43 LEU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CB residue 65 ILE Chi-restraints excluded: chain CB residue 91 LEU Chi-restraints excluded: chain CB residue 124 GLU Chi-restraints excluded: chain CB residue 126 VAL Chi-restraints excluded: chain CB residue 130 VAL Chi-restraints excluded: chain CC residue 15 GLN Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CD residue 145 ASP Chi-restraints excluded: chain CE residue 25 ASP Chi-restraints excluded: chain CE residue 72 MET Chi-restraints excluded: chain CE residue 82 ILE Chi-restraints excluded: chain CE residue 154 ASP Chi-restraints excluded: chain CF residue 41 GLU Chi-restraints excluded: chain CF residue 49 THR Chi-restraints excluded: chain CF residue 61 LYS Chi-restraints excluded: chain CG residue 50 THR Chi-restraints excluded: chain CG residue 126 THR Chi-restraints excluded: chain CG residue 154 ASP Chi-restraints excluded: chain CG residue 161 SER Chi-restraints excluded: chain CI residue 49 LYS Chi-restraints excluded: chain CJ residue 31 VAL Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 55 GLU Chi-restraints excluded: chain CL residue 60 LEU Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 185 VAL Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 688 THR Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 711 ASN Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 224 SER Chi-restraints excluded: chain CN residue 236 SER Chi-restraints excluded: chain CN residue 239 ASN Chi-restraints excluded: chain CN residue 245 SER Chi-restraints excluded: chain CN residue 246 VAL Chi-restraints excluded: chain CO residue 97 ASN Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 41 GLU Chi-restraints excluded: chain CP residue 145 ASP Chi-restraints excluded: chain CQ residue 15 GLN Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 17 TYR Chi-restraints excluded: chain CR residue 25 ARG Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 73 TYR Chi-restraints excluded: chain CR residue 78 THR Chi-restraints excluded: chain CS residue 5 ILE Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CS residue 149 MET Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 58 LEU Chi-restraints excluded: chain CT residue 134 LYS Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CT residue 160 MET Chi-restraints excluded: chain CU residue 15 GLN Chi-restraints excluded: chain CU residue 106 GLU Chi-restraints excluded: chain CU residue 126 THR Chi-restraints excluded: chain CU residue 128 GLN Chi-restraints excluded: chain CW residue 9 VAL Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 76 GLU Chi-restraints excluded: chain CW residue 86 ASP Chi-restraints excluded: chain CW residue 107 ILE Chi-restraints excluded: chain CX residue 126 THR Chi-restraints excluded: chain CX residue 137 THR Chi-restraints excluded: chain CX residue 140 LEU Chi-restraints excluded: chain CX residue 144 ASP Chi-restraints excluded: chain CX residue 157 CYS Chi-restraints excluded: chain CY residue 3 ILE Chi-restraints excluded: chain CY residue 49 THR Chi-restraints excluded: chain CY residue 100 ASP Chi-restraints excluded: chain CY residue 129 SER Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 126 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain CZ residue 137 THR Chi-restraints excluded: chain DA residue 52 LYS Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 63 SER Chi-restraints excluded: chain DB residue 77 ARG Chi-restraints excluded: chain DB residue 126 THR Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DD residue 14 THR Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 196 TRP Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DF residue 196 TRP Chi-restraints excluded: chain DF residue 221 MET Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 43 LEU Chi-restraints excluded: chain DG residue 123 ILE Chi-restraints excluded: chain DH residue 15 GLN Chi-restraints excluded: chain DH residue 54 GLU Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 145 ASP Chi-restraints excluded: chain DJ residue 137 THR Chi-restraints excluded: chain DJ residue 161 SER Chi-restraints excluded: chain DK residue 97 VAL Chi-restraints excluded: chain DK residue 118 SER Chi-restraints excluded: chain DK residue 134 LYS Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 54 GLU Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DL residue 126 THR Chi-restraints excluded: chain DN residue 49 THR Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DN residue 89 LEU Chi-restraints excluded: chain DN residue 105 GLU Chi-restraints excluded: chain DN residue 130 VAL Chi-restraints excluded: chain DN residue 159 LYS Chi-restraints excluded: chain DN residue 161 SER Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 52 VAL Chi-restraints excluded: chain DO residue 53 LYS Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 63 SER Chi-restraints excluded: chain DO residue 126 THR Chi-restraints excluded: chain DO residue 133 ILE Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 60 GLN Chi-restraints excluded: chain DP residue 85 MET Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DQ residue 112 LEU Chi-restraints excluded: chain DR residue 10 ASN Chi-restraints excluded: chain DR residue 49 THR Chi-restraints excluded: chain DS residue 1 MET Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DS residue 144 ASP Chi-restraints excluded: chain DU residue 12 SER Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 44 MET Chi-restraints excluded: chain DU residue 53 VAL Chi-restraints excluded: chain DV residue 200 VAL Chi-restraints excluded: chain DV residue 201 ARG Chi-restraints excluded: chain DV residue 217 ASN Chi-restraints excluded: chain DV residue 221 MET Chi-restraints excluded: chain DV residue 238 GLN Chi-restraints excluded: chain DV residue 239 ASN Chi-restraints excluded: chain DW residue 200 VAL Chi-restraints excluded: chain DW residue 219 LEU Chi-restraints excluded: chain DW residue 239 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 803 optimal weight: 6.9990 chunk 1293 optimal weight: 4.9990 chunk 789 optimal weight: 20.0000 chunk 613 optimal weight: 4.9990 chunk 899 optimal weight: 0.9980 chunk 1356 optimal weight: 9.9990 chunk 1248 optimal weight: 0.9980 chunk 1080 optimal weight: 0.0070 chunk 112 optimal weight: 7.9990 chunk 834 optimal weight: 6.9990 chunk 662 optimal weight: 7.9990 overall best weight: 2.4002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 10 ASN AB 47 ASN ** AD 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 6 GLN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 79 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 147 ASN AF 128 GLN ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AJ 10 ASN ** AL 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 47 ASN ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN AU 110 ASN ** AU 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 2 GLN AX 53 GLN AY 71 ASN ** BA 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 24 ASN BA 40 GLN ** BD 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 249 GLN ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 60 GLN ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 128 GLN ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 14 GLN BL 27 GLN BL 35 GLN ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 15 GLN BZ 128 GLN ** CL 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 696 GLN CQ 47 ASN CS 110 ASN ** CX 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CX 128 GLN ** CZ 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DE 197 GLN ** DF 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DH 2 GLN ** DJ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DN 60 GLN DO 117 ASN DP 10 ASN DQ 10 ASN ** DS 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8727 moved from start: 0.3865 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 109592 Z= 0.272 Angle : 0.880 16.328 148508 Z= 0.432 Chirality : 0.046 0.359 16682 Planarity : 0.005 0.079 19044 Dihedral : 8.385 89.556 18601 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 20.95 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.89 % Favored : 97.08 % Rotamer: Outliers : 3.39 % Allowed : 34.15 % Favored : 62.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.10 (0.07), residues: 13580 helix: 1.21 (0.05), residues: 10468 sheet: 0.09 (0.57), residues: 94 loop : -0.77 (0.12), residues: 3018 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPBL 87 HIS 0.004 0.001 HISBR 159 PHE 0.030 0.002 PHEBH 153 TYR 0.048 0.002 TYRBI 78 ARG 0.019 0.001 ARGCL 143 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 27160 Ramachandran restraints generated. 13580 Oldfield, 0 Emsley, 13580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3835 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 3461 time to evaluate : 8.901 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: AA 18 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8426 (tp) REVERT: AA 27 LYS cc_start: 0.9462 (mtpm) cc_final: 0.9184 (mttp) REVERT: AA 57 ARG cc_start: 0.8240 (mmm160) cc_final: 0.7617 (mmm160) REVERT: AA 73 TYR cc_start: 0.7711 (t80) cc_final: 0.7350 (t80) REVERT: AA 80 THR cc_start: 0.7874 (p) cc_final: 0.7591 (t) REVERT: AA 84 ASP cc_start: 0.8359 (m-30) cc_final: 0.8150 (m-30) REVERT: AA 106 GLU cc_start: 0.8866 (pt0) cc_final: 0.7963 (pt0) REVERT: AA 114 GLU cc_start: 0.9209 (mp0) cc_final: 0.8672 (mp0) REVERT: AA 128 GLN cc_start: 0.9289 (tp-100) cc_final: 0.8980 (tp-100) REVERT: AA 135 GLU cc_start: 0.8328 (mp0) cc_final: 0.8109 (mp0) REVERT: AA 141 MET cc_start: 0.5805 (tpp) cc_final: 0.5368 (tpp) REVERT: AA 160 MET cc_start: 0.8077 (OUTLIER) cc_final: 0.7307 (tmt) REVERT: AB 1 MET cc_start: 0.6397 (pmt) cc_final: 0.6077 (pmm) REVERT: AB 3 ASP cc_start: 0.8279 (p0) cc_final: 0.7398 (p0) REVERT: AB 13 ASP cc_start: 0.9050 (t70) cc_final: 0.8671 (t70) REVERT: AB 39 ARG cc_start: 0.9300 (ttp80) cc_final: 0.8997 (ptp-110) REVERT: AB 100 ASP cc_start: 0.8275 (t0) cc_final: 0.7148 (p0) REVERT: AB 106 GLU cc_start: 0.9070 (tm-30) cc_final: 0.8663 (tp30) REVERT: AB 117 ASN cc_start: 0.9443 (m110) cc_final: 0.9125 (m110) REVERT: AB 123 ILE cc_start: 0.8719 (mp) cc_final: 0.8451 (OUTLIER) REVERT: AB 148 GLU cc_start: 0.8697 (tt0) cc_final: 0.8445 (mt-10) REVERT: AB 154 ASP cc_start: 0.9204 (m-30) cc_final: 0.8850 (p0) REVERT: AB 160 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8896 (tm) REVERT: AC 53 GLN cc_start: 0.9435 (mt0) cc_final: 0.9162 (mp10) REVERT: AC 85 MET cc_start: 0.9310 (mmm) cc_final: 0.9039 (mmm) REVERT: AC 128 GLN cc_start: 0.9244 (tp40) cc_final: 0.8999 (tp-100) REVERT: AC 132 GLU cc_start: 0.8920 (OUTLIER) cc_final: 0.8438 (pm20) REVERT: AC 141 MET cc_start: 0.6706 (tmm) cc_final: 0.6490 (tmm) REVERT: AD 10 ASN cc_start: 0.9508 (m110) cc_final: 0.9114 (m110) REVERT: AD 47 ASN cc_start: 0.8846 (m110) cc_final: 0.8573 (m110) REVERT: AD 67 ARG cc_start: 0.8925 (ttm110) cc_final: 0.8437 (ptp-110) REVERT: AD 71 ASN cc_start: 0.8269 (t0) cc_final: 0.7488 (t0) REVERT: AD 114 GLU cc_start: 0.9193 (pm20) cc_final: 0.8895 (pm20) REVERT: AD 117 ASN cc_start: 0.9105 (m110) cc_final: 0.8853 (m-40) REVERT: AD 128 GLN cc_start: 0.9497 (mt0) cc_final: 0.9221 (mt0) REVERT: AD 134 LYS cc_start: 0.8938 (tppt) cc_final: 0.8498 (tttt) REVERT: AD 154 ASP cc_start: 0.9088 (m-30) cc_final: 0.8775 (m-30) REVERT: AE 17 TYR cc_start: 0.8365 (m-80) cc_final: 0.7949 (m-80) REVERT: AE 37 ILE cc_start: 0.9251 (OUTLIER) cc_final: 0.8891 (tp) REVERT: AE 46 ASN cc_start: 0.8971 (t0) cc_final: 0.8619 (t0) REVERT: AE 49 LYS cc_start: 0.8744 (pttm) cc_final: 0.8528 (pmtt) REVERT: AE 61 LYS cc_start: 0.9653 (tttp) cc_final: 0.9337 (tttt) REVERT: AE 88 TYR cc_start: 0.9299 (OUTLIER) cc_final: 0.8774 (m-80) REVERT: AE 101 LYS cc_start: 0.8896 (OUTLIER) cc_final: 0.8616 (pttm) REVERT: AE 148 GLU cc_start: 0.9162 (tp30) cc_final: 0.8648 (tp30) REVERT: AF 1 MET cc_start: 0.8716 (pp-130) cc_final: 0.8442 (ppp) REVERT: AF 10 ASN cc_start: 0.9197 (m-40) cc_final: 0.8890 (m110) REVERT: AF 39 ARG cc_start: 0.8501 (OUTLIER) cc_final: 0.8112 (tmm160) REVERT: AF 86 ASP cc_start: 0.9247 (m-30) cc_final: 0.9012 (m-30) REVERT: AF 96 MET cc_start: 0.8947 (ppp) cc_final: 0.7989 (tmm) REVERT: AF 100 ASP cc_start: 0.8221 (t0) cc_final: 0.7670 (t0) REVERT: AF 117 ASN cc_start: 0.9066 (m110) cc_final: 0.8657 (m-40) REVERT: AF 128 GLN cc_start: 0.8947 (OUTLIER) cc_final: 0.8451 (pp30) REVERT: AH 6 LYS cc_start: 0.9281 (mtpp) cc_final: 0.9059 (mtmm) REVERT: AH 47 ARG cc_start: 0.9501 (OUTLIER) cc_final: 0.9026 (ppp80) REVERT: AH 73 TYR cc_start: 0.9223 (t80) cc_final: 0.8865 (t80) REVERT: AH 100 ASP cc_start: 0.8534 (t0) cc_final: 0.8052 (t0) REVERT: AH 128 GLN cc_start: 0.9161 (tp40) cc_final: 0.8798 (tm-30) REVERT: AH 135 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8835 (mm-30) REVERT: AI 20 ASP cc_start: 0.9302 (p0) cc_final: 0.8774 (p0) REVERT: AI 47 ASN cc_start: 0.9212 (m110) cc_final: 0.8893 (m110) REVERT: AI 54 GLU cc_start: 0.8519 (OUTLIER) cc_final: 0.8147 (mp0) REVERT: AI 86 ASP cc_start: 0.8851 (m-30) cc_final: 0.8628 (m-30) REVERT: AJ 61 LYS cc_start: 0.9122 (ttmm) cc_final: 0.8846 (mtmt) REVERT: AJ 73 TYR cc_start: 0.9219 (t80) cc_final: 0.8972 (t80) REVERT: AJ 105 GLU cc_start: 0.8544 (OUTLIER) cc_final: 0.8049 (tt0) REVERT: AK 1 MET cc_start: 0.8803 (tmm) cc_final: 0.8560 (tmt) REVERT: AK 101 ASP cc_start: 0.8592 (t70) cc_final: 0.8364 (t70) REVERT: AK 158 ASP cc_start: 0.8934 (m-30) cc_final: 0.8721 (m-30) REVERT: AL 6 THR cc_start: 0.9504 (m) cc_final: 0.9201 (m) REVERT: AL 26 LYS cc_start: 0.9542 (mtpp) cc_final: 0.9166 (mtpm) REVERT: AL 27 LEU cc_start: 0.9803 (mt) cc_final: 0.9545 (mt) REVERT: AL 100 ASP cc_start: 0.8386 (t0) cc_final: 0.8085 (t0) REVERT: AN 100 ASP cc_start: 0.8161 (t70) cc_final: 0.7795 (t70) REVERT: AN 144 ASP cc_start: 0.9258 (p0) cc_final: 0.9051 (p0) REVERT: AN 154 ASP cc_start: 0.9079 (m-30) cc_final: 0.8786 (m-30) REVERT: AO 154 ASP cc_start: 0.8701 (m-30) cc_final: 0.8373 (m-30) REVERT: AQ 1 MET cc_start: 0.8675 (OUTLIER) cc_final: 0.8349 (ppp) REVERT: AQ 17 LYS cc_start: 0.9052 (ptmt) cc_final: 0.8778 (pttt) REVERT: AR 6 LYS cc_start: 0.9220 (ttmm) cc_final: 0.8733 (ttmm) REVERT: AR 10 ASN cc_start: 0.9064 (m-40) cc_final: 0.8785 (m-40) REVERT: AR 60 GLN cc_start: 0.9091 (mm110) cc_final: 0.8734 (mm110) REVERT: AR 80 THR cc_start: 0.9621 (OUTLIER) cc_final: 0.9263 (p) REVERT: AR 87 TYR cc_start: 0.9571 (m-10) cc_final: 0.9347 (m-10) REVERT: AR 100 ASP cc_start: 0.8361 (t70) cc_final: 0.8016 (t0) REVERT: AR 155 PHE cc_start: 0.9106 (t80) cc_final: 0.8868 (t80) REVERT: AS 87 TYR cc_start: 0.9100 (m-80) cc_final: 0.8819 (m-80) REVERT: AU 10 ASN cc_start: 0.9678 (m110) cc_final: 0.9395 (m-40) REVERT: AU 15 GLN cc_start: 0.8578 (pt0) cc_final: 0.8297 (pp30) REVERT: AU 39 ARG cc_start: 0.8679 (ttp-110) cc_final: 0.8355 (mtp-110) REVERT: AU 71 ASN cc_start: 0.7912 (t0) cc_final: 0.7240 (t0) REVERT: AU 72 MET cc_start: 0.9338 (OUTLIER) cc_final: 0.9070 (tmm) REVERT: AU 83 ARG cc_start: 0.8799 (ttp-170) cc_final: 0.8534 (ttp-170) REVERT: AU 100 ASP cc_start: 0.8007 (t0) cc_final: 0.7622 (t0) REVERT: AU 128 GLN cc_start: 0.9230 (mp10) cc_final: 0.8958 (mm-40) REVERT: AU 147 LYS cc_start: 0.9531 (tptp) cc_final: 0.9298 (tppt) REVERT: AV 10 ASN cc_start: 0.9107 (m110) cc_final: 0.8884 (m-40) REVERT: AV 14 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8651 (tm-30) REVERT: AV 27 LYS cc_start: 0.9502 (mmtt) cc_final: 0.9276 (mmpt) REVERT: AV 53 GLN cc_start: 0.8684 (mp-120) cc_final: 0.8467 (mp10) REVERT: AV 56 ASP cc_start: 0.9031 (m-30) cc_final: 0.8696 (p0) REVERT: AV 87 TYR cc_start: 0.9033 (m-80) cc_final: 0.8734 (m-80) REVERT: AV 100 ASP cc_start: 0.7161 (t0) cc_final: 0.6943 (t0) REVERT: AV 133 MET cc_start: 0.8212 (mtp) cc_final: 0.7978 (mtt) REVERT: AW 1 MET cc_start: 0.6220 (tmm) cc_final: 0.5812 (tpp) REVERT: AW 2 GLN cc_start: 0.8522 (OUTLIER) cc_final: 0.7895 (tm-30) REVERT: AW 39 ARG cc_start: 0.8973 (mtm-85) cc_final: 0.8626 (ptp-110) REVERT: AW 47 ASN cc_start: 0.9136 (m110) cc_final: 0.8788 (p0) REVERT: AW 51 ILE cc_start: 0.8657 (pp) cc_final: 0.8100 (pp) REVERT: AW 54 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.8324 (pp20) REVERT: AW 71 ASN cc_start: 0.7811 (OUTLIER) cc_final: 0.7498 (t0) REVERT: AW 72 MET cc_start: 0.8992 (OUTLIER) cc_final: 0.8532 (mmm) REVERT: AW 100 ASP cc_start: 0.8115 (t0) cc_final: 0.7487 (m-30) REVERT: AX 29 PHE cc_start: 0.9162 (t80) cc_final: 0.8881 (t80) REVERT: AX 36 ARG cc_start: 0.8963 (tpp80) cc_final: 0.8685 (ttm-80) REVERT: AX 48 GLU cc_start: 0.8819 (tp30) cc_final: 0.8330 (tp30) REVERT: AX 75 GLU cc_start: 0.8997 (tp30) cc_final: 0.8672 (pm20) REVERT: AX 102 THR cc_start: 0.8541 (p) cc_final: 0.8006 (p) REVERT: AX 105 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8431 (pp20) REVERT: AX 132 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8599 (mm-30) REVERT: AX 148 GLU cc_start: 0.8682 (pp20) cc_final: 0.8211 (pp20) REVERT: AY 2 GLN cc_start: 0.8646 (pt0) cc_final: 0.8213 (pt0) REVERT: AY 58 LYS cc_start: 0.9194 (ptmt) cc_final: 0.8919 (ptmm) REVERT: AY 67 ARG cc_start: 0.9057 (mtm-85) cc_final: 0.8535 (mtm-85) REVERT: AY 82 ILE cc_start: 0.9265 (mm) cc_final: 0.8925 (mm) REVERT: AY 86 ASP cc_start: 0.9038 (m-30) cc_final: 0.8731 (m-30) REVERT: AY 100 ASP cc_start: 0.8304 (t0) cc_final: 0.7847 (t0) REVERT: AY 117 ASN cc_start: 0.9219 (m-40) cc_final: 0.8843 (m-40) REVERT: AY 137 THR cc_start: 0.9556 (m) cc_final: 0.9282 (p) REVERT: AY 144 ASP cc_start: 0.9414 (t0) cc_final: 0.9164 (p0) REVERT: AY 147 LYS cc_start: 0.9328 (ptpp) cc_final: 0.9075 (ptpp) REVERT: AY 148 GLU cc_start: 0.9046 (mp0) cc_final: 0.8721 (pm20) REVERT: AZ 22 GLU cc_start: 0.8828 (mt-10) cc_final: 0.8263 (mp0) REVERT: AZ 102 THR cc_start: 0.9163 (m) cc_final: 0.8947 (p) REVERT: AZ 106 GLU cc_start: 0.9117 (tm-30) cc_final: 0.8771 (tm-30) REVERT: AZ 107 ILE cc_start: 0.8797 (mm) cc_final: 0.8141 (mp) REVERT: AZ 132 GLU cc_start: 0.8273 (mt-10) cc_final: 0.7724 (tt0) REVERT: BA 2 ARG cc_start: 0.7860 (OUTLIER) cc_final: 0.6862 (ptm-80) REVERT: BA 5 ARG cc_start: 0.9122 (tpp80) cc_final: 0.8758 (tpp80) REVERT: BA 26 TYR cc_start: 0.9183 (t80) cc_final: 0.8871 (t80) REVERT: BA 29 LYS cc_start: 0.8373 (tptt) cc_final: 0.7898 (mmtt) REVERT: BA 39 GLU cc_start: 0.9308 (tp30) cc_final: 0.8654 (tp30) REVERT: BA 42 ARG cc_start: 0.8695 (ttp80) cc_final: 0.8285 (ttp80) REVERT: BA 54 GLU cc_start: 0.9082 (pt0) cc_final: 0.8714 (pm20) REVERT: BA 66 LEU cc_start: 0.7980 (OUTLIER) cc_final: 0.7240 (mm) REVERT: BB 1 MET cc_start: 0.7780 (ptm) cc_final: 0.7209 (ptm) REVERT: BB 4 PHE cc_start: 0.8273 (m-80) cc_final: 0.8001 (m-80) REVERT: BB 37 PHE cc_start: 0.8571 (t80) cc_final: 0.8240 (t80) REVERT: BD 291 GLU cc_start: 0.8681 (mm-30) cc_final: 0.8310 (mm-30) REVERT: BD 331 LYS cc_start: 0.9333 (OUTLIER) cc_final: 0.9114 (tmmm) REVERT: BD 392 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7626 (mm-30) REVERT: BD 643 LYS cc_start: 0.9260 (tppp) cc_final: 0.8927 (tppp) REVERT: BD 657 GLU cc_start: 0.8148 (tt0) cc_final: 0.7928 (tt0) REVERT: BD 705 GLU cc_start: 0.7486 (OUTLIER) cc_final: 0.7013 (pp20) REVERT: BD 706 ILE cc_start: 0.8509 (mm) cc_final: 0.8103 (mm) REVERT: BD 789 LYS cc_start: 0.9320 (OUTLIER) cc_final: 0.8935 (mttm) REVERT: BD 882 GLU cc_start: 0.8314 (mp0) cc_final: 0.8110 (mp0) REVERT: BF 202 ARG cc_start: 0.9368 (ttp-110) cc_final: 0.9034 (ttp-110) REVERT: BG 112 GLU cc_start: 0.8568 (pp20) cc_final: 0.8252 (pp20) REVERT: BG 115 ARG cc_start: 0.8586 (ptp-110) cc_final: 0.7930 (ptp90) REVERT: BG 116 GLN cc_start: 0.8904 (mm110) cc_final: 0.8541 (mm-40) REVERT: BH 17 TYR cc_start: 0.7887 (m-80) cc_final: 0.7585 (m-80) REVERT: BH 37 LEU cc_start: 0.8788 (tp) cc_final: 0.8540 (mt) REVERT: BH 38 ARG cc_start: 0.9067 (ppp-140) cc_final: 0.8568 (ppt170) REVERT: BH 77 MET cc_start: 0.8398 (mmp) cc_final: 0.8123 (tpp) REVERT: BH 113 ARG cc_start: 0.8971 (mpt-90) cc_final: 0.8735 (mpt-90) REVERT: BH 115 MET cc_start: 0.8610 (tpp) cc_final: 0.8267 (tpp) REVERT: BH 141 MET cc_start: 0.6024 (tpp) cc_final: 0.5433 (tpp) REVERT: BI 10 ASN cc_start: 0.8208 (t0) cc_final: 0.7825 (t0) REVERT: BI 13 ASP cc_start: 0.9051 (m-30) cc_final: 0.8396 (t0) REVERT: BI 71 ASN cc_start: 0.7642 (t0) cc_final: 0.6483 (t0) REVERT: BI 77 ARG cc_start: 0.8846 (tpp80) cc_final: 0.8417 (tpp-160) REVERT: BI 131 GLN cc_start: 0.9239 (mm-40) cc_final: 0.8725 (mm110) REVERT: BJ 38 ARG cc_start: 0.8756 (tmm-80) cc_final: 0.8224 (tmm-80) REVERT: BJ 78 THR cc_start: 0.8982 (m) cc_final: 0.8711 (p) REVERT: BJ 85 MET cc_start: 0.9027 (OUTLIER) cc_final: 0.8657 (mpp) REVERT: BJ 124 GLU cc_start: 0.8599 (OUTLIER) cc_final: 0.8037 (pm20) REVERT: BK 24 MET cc_start: 0.8608 (mmt) cc_final: 0.8066 (tpt) REVERT: BK 71 ASN cc_start: 0.7474 (t0) cc_final: 0.7194 (t0) REVERT: BK 78 TYR cc_start: 0.8518 (t80) cc_final: 0.7923 (t80) REVERT: BK 123 ILE cc_start: 0.8926 (mm) cc_final: 0.8682 (mm) REVERT: BK 144 ASP cc_start: 0.8979 (p0) cc_final: 0.8646 (t0) REVERT: BK 154 ASP cc_start: 0.9173 (m-30) cc_final: 0.8800 (m-30) REVERT: BL 6 GLN cc_start: 0.8257 (pt0) cc_final: 0.7837 (pt0) REVERT: BL 38 ARG cc_start: 0.9204 (ttp-110) cc_final: 0.8929 (ttp-110) REVERT: BL 49 LYS cc_start: 0.8683 (mppt) cc_final: 0.8454 (mppt) REVERT: BL 57 GLN cc_start: 0.9231 (tp-100) cc_final: 0.8926 (mp10) REVERT: BL 62 HIS cc_start: 0.8951 (m170) cc_final: 0.8631 (m170) REVERT: BL 77 GLN cc_start: 0.8780 (mp10) cc_final: 0.8545 (mp10) REVERT: BL 83 ARG cc_start: 0.8887 (tmm-80) cc_final: 0.8431 (tmm-80) REVERT: BL 94 TYR cc_start: 0.8544 (m-10) cc_final: 0.7944 (m-80) REVERT: BM 9 ILE cc_start: 0.9139 (OUTLIER) cc_final: 0.8849 (tp) REVERT: BM 72 MET cc_start: 0.8645 (tpp) cc_final: 0.8412 (tpp) REVERT: BM 82 ILE cc_start: 0.8892 (mm) cc_final: 0.8671 (mp) REVERT: BM 84 ASP cc_start: 0.9027 (m-30) cc_final: 0.8719 (m-30) REVERT: BM 86 ASP cc_start: 0.9272 (m-30) cc_final: 0.9037 (m-30) REVERT: BM 97 LEU cc_start: 0.9388 (OUTLIER) cc_final: 0.9114 (tt) REVERT: BM 100 ASP cc_start: 0.8519 (t0) cc_final: 0.8163 (t0) REVERT: BM 117 ASN cc_start: 0.9170 (m110) cc_final: 0.8927 (m-40) REVERT: BM 128 GLN cc_start: 0.8495 (pp30) cc_final: 0.8086 (pp30) REVERT: BM 154 ASP cc_start: 0.9216 (m-30) cc_final: 0.8967 (m-30) REVERT: BO 61 LYS cc_start: 0.9221 (mppt) cc_final: 0.8859 (mtmm) REVERT: BO 75 GLU cc_start: 0.8131 (tp30) cc_final: 0.7772 (tp30) REVERT: BO 77 MET cc_start: 0.8659 (OUTLIER) cc_final: 0.8344 (mmm) REVERT: BO 105 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8569 (tp30) REVERT: BO 128 GLN cc_start: 0.8931 (tp-100) cc_final: 0.8269 (tp-100) REVERT: BO 135 GLU cc_start: 0.8879 (OUTLIER) cc_final: 0.8571 (mm-30) REVERT: BO 159 LYS cc_start: 0.9437 (tppp) cc_final: 0.9197 (mmmm) REVERT: BP 10 ASN cc_start: 0.9291 (m110) cc_final: 0.9063 (m110) REVERT: BP 20 ASP cc_start: 0.8827 (p0) cc_final: 0.8481 (p0) REVERT: BP 36 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9063 (mm) REVERT: BQ 27 LYS cc_start: 0.9096 (ptpp) cc_final: 0.8739 (ptpp) REVERT: BQ 159 LYS cc_start: 0.9564 (tppp) cc_final: 0.9045 (tppp) REVERT: BR 13 ASP cc_start: 0.9042 (t70) cc_final: 0.8808 (t0) REVERT: BS 1 MET cc_start: 0.8677 (ptm) cc_final: 0.8183 (ptm) REVERT: BS 5 ILE cc_start: 0.9301 (OUTLIER) cc_final: 0.9035 (pp) REVERT: BS 39 ARG cc_start: 0.8969 (ppp-140) cc_final: 0.8655 (ptm-80) REVERT: BS 85 LEU cc_start: 0.9663 (OUTLIER) cc_final: 0.9406 (mm) REVERT: BS 106 GLU cc_start: 0.8734 (tm-30) cc_final: 0.8432 (tt0) REVERT: BS 144 ASP cc_start: 0.8653 (OUTLIER) cc_final: 0.8332 (p0) REVERT: BU 24 ASP cc_start: 0.8867 (m-30) cc_final: 0.8615 (m-30) REVERT: BU 64 ASP cc_start: 0.9111 (p0) cc_final: 0.8858 (p0) REVERT: BU 85 MET cc_start: 0.9069 (OUTLIER) cc_final: 0.8291 (mmm) REVERT: BU 100 ASP cc_start: 0.8170 (t0) cc_final: 0.7780 (t0) REVERT: BU 154 ASP cc_start: 0.8862 (m-30) cc_final: 0.8490 (m-30) REVERT: BV 28 LYS cc_start: 0.9424 (mmmm) cc_final: 0.9188 (mmtp) REVERT: BV 114 GLU cc_start: 0.8500 (mp0) cc_final: 0.8101 (mp0) REVERT: BW 12 ASP cc_start: 0.8948 (t70) cc_final: 0.8631 (t70) REVERT: BW 100 ASP cc_start: 0.8200 (t0) cc_final: 0.7809 (t0) REVERT: BX 1 MET cc_start: 0.8719 (OUTLIER) cc_final: 0.8407 (ppp) REVERT: BX 107 ARG cc_start: 0.8767 (mmm160) cc_final: 0.8560 (mmm160) REVERT: BX 114 GLU cc_start: 0.8025 (mp0) cc_final: 0.7653 (mp0) REVERT: BX 144 ASP cc_start: 0.8533 (p0) cc_final: 0.8094 (p0) REVERT: BY 37 LEU cc_start: 0.9682 (OUTLIER) cc_final: 0.9399 (mp) REVERT: BY 75 GLU cc_start: 0.8401 (mt-10) cc_final: 0.7996 (tt0) REVERT: BY 88 TYR cc_start: 0.8892 (m-80) cc_final: 0.8354 (m-80) REVERT: BZ 10 ASN cc_start: 0.9443 (m110) cc_final: 0.8970 (m-40) REVERT: BZ 24 MET cc_start: 0.9162 (mmm) cc_final: 0.8807 (mmm) REVERT: BZ 26 LYS cc_start: 0.9547 (mtpp) cc_final: 0.9309 (mttp) REVERT: BZ 58 LYS cc_start: 0.9109 (tppt) cc_final: 0.8845 (ttmm) REVERT: BZ 78 TYR cc_start: 0.8953 (t80) cc_final: 0.8725 (t80) REVERT: BZ 88 TYR cc_start: 0.8945 (m-80) cc_final: 0.8642 (m-80) REVERT: BZ 106 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8236 (mm-30) REVERT: BZ 135 GLU cc_start: 0.8023 (pp20) cc_final: 0.7729 (pp20) REVERT: CB 6 LYS cc_start: 0.9324 (mmtp) cc_final: 0.9000 (mttp) REVERT: CB 10 ASN cc_start: 0.8974 (m-40) cc_final: 0.8479 (m110) REVERT: CB 14 GLU cc_start: 0.8763 (OUTLIER) cc_final: 0.8299 (mt-10) REVERT: CB 53 GLN cc_start: 0.8515 (OUTLIER) cc_final: 0.7862 (tm-30) REVERT: CB 100 ASP cc_start: 0.8439 (t0) cc_final: 0.7480 (t0) REVERT: CB 106 GLU cc_start: 0.8823 (tm-30) cc_final: 0.8616 (tm-30) REVERT: CB 132 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8561 (mt-10) REVERT: CB 141 MET cc_start: 0.7752 (ppp) cc_final: 0.7169 (ppp) REVERT: CC 1 MET cc_start: 0.8589 (pmt) cc_final: 0.8167 (pmm) REVERT: CC 15 GLN cc_start: 0.9349 (OUTLIER) cc_final: 0.9125 (pm20) REVERT: CC 53 LYS cc_start: 0.9318 (ptmm) cc_final: 0.9046 (tttp) REVERT: CC 88 TYR cc_start: 0.9066 (m-80) cc_final: 0.8709 (m-80) REVERT: CC 106 GLU cc_start: 0.8947 (pt0) cc_final: 0.8526 (pt0) REVERT: CD 6 LYS cc_start: 0.9079 (mtpp) cc_final: 0.8814 (mtpp) REVERT: CD 24 ASP cc_start: 0.9251 (t70) cc_final: 0.9025 (t70) REVERT: CD 52 LYS cc_start: 0.9004 (tppp) cc_final: 0.8701 (tppp) REVERT: CD 56 ASP cc_start: 0.8894 (m-30) cc_final: 0.8573 (m-30) REVERT: CD 60 GLN cc_start: 0.9236 (pp30) cc_final: 0.8979 (pp30) REVERT: CD 73 TYR cc_start: 0.9089 (t80) cc_final: 0.8534 (t80) REVERT: CD 85 MET cc_start: 0.9060 (mtp) cc_final: 0.8837 (mtp) REVERT: CD 88 TYR cc_start: 0.9231 (m-80) cc_final: 0.8923 (m-80) REVERT: CE 2 GLN cc_start: 0.7872 (tm-30) cc_final: 0.7086 (tm-30) REVERT: CE 24 MET cc_start: 0.9217 (mmm) cc_final: 0.8784 (mmm) REVERT: CE 100 ASP cc_start: 0.8420 (t0) cc_final: 0.7925 (t0) REVERT: CE 105 ASP cc_start: 0.8652 (m-30) cc_final: 0.8276 (m-30) REVERT: CE 128 GLN cc_start: 0.9297 (mt0) cc_final: 0.9085 (mm-40) REVERT: CE 147 LYS cc_start: 0.9612 (pptt) cc_final: 0.9401 (pptt) REVERT: CF 27 LYS cc_start: 0.9357 (mmtt) cc_final: 0.9078 (mmpt) REVERT: CF 60 GLN cc_start: 0.8539 (pp30) cc_final: 0.8241 (pp30) REVERT: CF 61 LYS cc_start: 0.9628 (OUTLIER) cc_final: 0.9340 (ttpt) REVERT: CF 148 GLU cc_start: 0.8932 (tp30) cc_final: 0.8215 (tp30) REVERT: CG 15 GLN cc_start: 0.8406 (pp30) cc_final: 0.7959 (pp30) REVERT: CG 17 LYS cc_start: 0.8663 (mtmp) cc_final: 0.8425 (mtmm) REVERT: CG 26 LYS cc_start: 0.9003 (mtmm) cc_final: 0.8717 (mtmm) REVERT: CG 54 GLU cc_start: 0.8509 (tp30) cc_final: 0.7996 (tp30) REVERT: CG 58 LYS cc_start: 0.9322 (mtpt) cc_final: 0.8597 (mtpm) REVERT: CG 86 ASP cc_start: 0.8719 (m-30) cc_final: 0.8424 (m-30) REVERT: CG 105 ASP cc_start: 0.8451 (p0) cc_final: 0.8198 (p0) REVERT: CG 114 GLU cc_start: 0.9125 (pm20) cc_final: 0.8873 (pm20) REVERT: CI 2 ARG cc_start: 0.8109 (mtm-85) cc_final: 0.7808 (mpt90) REVERT: CI 3 MET cc_start: 0.8031 (mtp) cc_final: 0.7004 (tpp) REVERT: CI 37 PHE cc_start: 0.8971 (t80) cc_final: 0.8478 (t80) REVERT: CJ 3 MET cc_start: 0.7927 (mmm) cc_final: 0.7668 (mmm) REVERT: CJ 5 ARG cc_start: 0.8583 (ttm-80) cc_final: 0.8195 (ttm-80) REVERT: CJ 7 THR cc_start: 0.9054 (m) cc_final: 0.8775 (p) REVERT: CJ 44 MET cc_start: 0.9178 (mtm) cc_final: 0.8946 (mtm) REVERT: CJ 54 GLU cc_start: 0.7714 (pp20) cc_final: 0.7331 (pp20) REVERT: CL 60 LEU cc_start: 0.9718 (OUTLIER) cc_final: 0.9502 (mm) REVERT: CL 70 ARG cc_start: 0.9155 (mtp-110) cc_final: 0.8805 (mtp-110) REVERT: CL 159 PHE cc_start: 0.9261 (m-80) cc_final: 0.8756 (m-80) REVERT: CL 209 TYR cc_start: 0.7885 (t80) cc_final: 0.7590 (t80) REVERT: CL 228 LEU cc_start: 0.9176 (mm) cc_final: 0.8974 (mm) REVERT: CL 313 ASP cc_start: 0.8336 (m-30) cc_final: 0.7856 (m-30) REVERT: CL 316 MET cc_start: 0.8930 (tpp) cc_final: 0.8583 (ttt) REVERT: CL 322 ARG cc_start: 0.8333 (mtt90) cc_final: 0.7710 (mtt90) REVERT: CL 759 GLU cc_start: 0.7545 (tm-30) cc_final: 0.7300 (tp30) REVERT: CL 779 GLU cc_start: 0.8362 (tp30) cc_final: 0.7890 (tp30) REVERT: CN 202 ARG cc_start: 0.9222 (tmm-80) cc_final: 0.8939 (tmm-80) REVERT: CN 243 GLU cc_start: 0.8739 (tp30) cc_final: 0.8527 (tp30) REVERT: CO 92 ASP cc_start: 0.8692 (t0) cc_final: 0.8449 (t0) REVERT: CO 108 ASN cc_start: 0.9267 (m-40) cc_final: 0.8836 (m-40) REVERT: CP 23 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.9055 (mm) REVERT: CP 41 GLU cc_start: 0.8863 (OUTLIER) cc_final: 0.8556 (pm20) REVERT: CP 64 ASP cc_start: 0.9065 (p0) cc_final: 0.8760 (p0) REVERT: CP 105 GLU cc_start: 0.8604 (pt0) cc_final: 0.8094 (pt0) REVERT: CP 141 MET cc_start: 0.7611 (ttp) cc_final: 0.7058 (ttp) REVERT: CP 145 ASP cc_start: 0.7856 (OUTLIER) cc_final: 0.7087 (p0) REVERT: CQ 35 GLU cc_start: 0.8046 (pm20) cc_final: 0.7729 (pm20) REVERT: CQ 39 ARG cc_start: 0.8512 (ptt-90) cc_final: 0.8262 (ptt-90) REVERT: CQ 148 GLU cc_start: 0.8720 (pp20) cc_final: 0.8326 (pp20) REVERT: CR 17 TYR cc_start: 0.8831 (OUTLIER) cc_final: 0.7345 (t80) REVERT: CR 60 GLN cc_start: 0.8459 (pp30) cc_final: 0.8078 (pp30) REVERT: CR 145 ASP cc_start: 0.8730 (m-30) cc_final: 0.8365 (t0) REVERT: CS 10 ASN cc_start: 0.8870 (m110) cc_final: 0.8583 (m-40) REVERT: CS 15 GLN cc_start: 0.8858 (pm20) cc_final: 0.8609 (pp30) REVERT: CS 106 GLU cc_start: 0.7693 (tm-30) cc_final: 0.7406 (tm-30) REVERT: CT 60 GLN cc_start: 0.9301 (mm110) cc_final: 0.9095 (mm110) REVERT: CT 61 LYS cc_start: 0.9321 (ttpt) cc_final: 0.9102 (ttmt) REVERT: CT 86 ASP cc_start: 0.9073 (t70) cc_final: 0.8791 (t0) REVERT: CT 128 GLN cc_start: 0.9061 (tp40) cc_final: 0.8722 (tp-100) REVERT: CT 141 MET cc_start: 0.8273 (ttm) cc_final: 0.7994 (tmm) REVERT: CU 15 GLN cc_start: 0.8405 (OUTLIER) cc_final: 0.7534 (pp30) REVERT: CU 25 ASP cc_start: 0.8809 (m-30) cc_final: 0.8512 (m-30) REVERT: CU 28 LYS cc_start: 0.9157 (mttp) cc_final: 0.8748 (mttp) REVERT: CU 154 ASP cc_start: 0.8750 (m-30) cc_final: 0.8513 (m-30) REVERT: CW 5 THR cc_start: 0.9014 (m) cc_final: 0.8641 (p) REVERT: CW 10 ASN cc_start: 0.9104 (t160) cc_final: 0.8757 (t0) REVERT: CW 22 GLU cc_start: 0.8921 (mt-10) cc_final: 0.8554 (mt-10) REVERT: CW 41 GLU cc_start: 0.9226 (mm-30) cc_final: 0.8779 (pt0) REVERT: CW 77 MET cc_start: 0.7260 (mpp) cc_final: 0.6648 (mpp) REVERT: CW 102 THR cc_start: 0.7893 (p) cc_final: 0.7591 (m) REVERT: CW 105 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8227 (mm-30) REVERT: CW 106 GLU cc_start: 0.8351 (pm20) cc_final: 0.8123 (pm20) REVERT: CX 47 ASN cc_start: 0.9251 (p0) cc_final: 0.8986 (p0) REVERT: CX 157 CYS cc_start: 0.9192 (OUTLIER) cc_final: 0.8867 (m) REVERT: CY 24 ASP cc_start: 0.8712 (p0) cc_final: 0.8451 (p0) REVERT: CY 106 GLU cc_start: 0.8124 (mp0) cc_final: 0.7860 (mp0) REVERT: CZ 15 GLN cc_start: 0.9046 (pt0) cc_final: 0.8714 (pt0) REVERT: CZ 106 GLU cc_start: 0.8687 (tt0) cc_final: 0.8452 (tt0) REVERT: CZ 148 GLU cc_start: 0.8566 (mm-30) cc_final: 0.8315 (mp0) REVERT: DA 10 ASN cc_start: 0.8811 (t0) cc_final: 0.8586 (t0) REVERT: DA 100 ASP cc_start: 0.8185 (p0) cc_final: 0.7857 (p0) REVERT: DB 24 MET cc_start: 0.8701 (mmm) cc_final: 0.8325 (mmm) REVERT: DB 35 GLU cc_start: 0.8299 (mp0) cc_final: 0.8097 (mp0) REVERT: DB 39 ARG cc_start: 0.8733 (mtm110) cc_final: 0.8529 (ptp-110) REVERT: DB 63 SER cc_start: 0.7895 (OUTLIER) cc_final: 0.7384 (t) REVERT: DB 113 LYS cc_start: 0.9295 (ttpp) cc_final: 0.8932 (tmmt) REVERT: DD 52 LYS cc_start: 0.9283 (ttmm) cc_final: 0.9075 (tttm) REVERT: DE 208 LYS cc_start: 0.8314 (tmmt) cc_final: 0.7497 (mmpt) REVERT: DF 201 ARG cc_start: 0.7280 (mpp-170) cc_final: 0.6945 (mpp-170) REVERT: DF 209 LYS cc_start: 0.9288 (mppt) cc_final: 0.9070 (mppt) REVERT: DF 214 ASN cc_start: 0.8730 (t0) cc_final: 0.8334 (t0) REVERT: DF 216 MET cc_start: 0.8943 (mmp) cc_final: 0.8525 (mmm) REVERT: DF 221 MET cc_start: 0.8379 (OUTLIER) cc_final: 0.7987 (tpt) REVERT: DG 6 LYS cc_start: 0.9411 (mmmt) cc_final: 0.9071 (tmmt) REVERT: DG 14 GLU cc_start: 0.7762 (pt0) cc_final: 0.7561 (pt0) REVERT: DG 22 GLU cc_start: 0.8816 (mp0) cc_final: 0.8114 (mp0) REVERT: DG 53 GLN cc_start: 0.9144 (mt0) cc_final: 0.8855 (mt0) REVERT: DG 104 ILE cc_start: 0.9178 (pt) cc_final: 0.8872 (pp) REVERT: DG 123 ILE cc_start: 0.8281 (OUTLIER) cc_final: 0.7794 (mm) REVERT: DG 159 LYS cc_start: 0.8898 (tptp) cc_final: 0.8611 (tttm) REVERT: DG 160 MET cc_start: 0.8718 (tmm) cc_final: 0.8348 (tmm) REVERT: DH 15 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.8513 (pp30) REVERT: DH 28 LYS cc_start: 0.9285 (mmmm) cc_final: 0.8881 (mmtm) REVERT: DH 82 ILE cc_start: 0.9525 (mm) cc_final: 0.8998 (mm) REVERT: DH 86 ASP cc_start: 0.8835 (m-30) cc_final: 0.8393 (m-30) REVERT: DH 100 ASP cc_start: 0.8154 (t0) cc_final: 0.7742 (t0) REVERT: DH 149 MET cc_start: 0.8933 (tpp) cc_final: 0.8666 (mmm) REVERT: DI 75 GLU cc_start: 0.8628 (tm-30) cc_final: 0.8272 (tm-30) REVERT: DI 105 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8567 (tp30) REVERT: DI 135 GLU cc_start: 0.8780 (tm-30) cc_final: 0.8496 (tm-30) REVERT: DI 148 GLU cc_start: 0.8902 (tt0) cc_final: 0.8509 (tm-30) REVERT: DI 152 TYR cc_start: 0.9045 (m-80) cc_final: 0.8658 (m-80) REVERT: DI 154 ASP cc_start: 0.8995 (m-30) cc_final: 0.8762 (m-30) REVERT: DJ 2 GLN cc_start: 0.9132 (pt0) cc_final: 0.8289 (pt0) REVERT: DJ 10 ASN cc_start: 0.9417 (m110) cc_final: 0.9005 (m110) REVERT: DJ 20 ASP cc_start: 0.9120 (p0) cc_final: 0.8886 (p0) REVERT: DJ 24 MET cc_start: 0.9415 (mmp) cc_final: 0.9106 (mmp) REVERT: DJ 25 ASP cc_start: 0.9278 (m-30) cc_final: 0.8954 (m-30) REVERT: DJ 39 ARG cc_start: 0.8536 (mtm-85) cc_final: 0.8302 (mtm-85) REVERT: DJ 54 GLU cc_start: 0.8550 (tm-30) cc_final: 0.8135 (tm-30) REVERT: DJ 73 TYR cc_start: 0.7544 (t80) cc_final: 0.7268 (t80) REVERT: DJ 96 MET cc_start: 0.8768 (tmm) cc_final: 0.8118 (tmm) REVERT: DJ 100 ASP cc_start: 0.8580 (t70) cc_final: 0.8163 (t0) REVERT: DJ 114 GLU cc_start: 0.9131 (pm20) cc_final: 0.8909 (pm20) REVERT: DK 24 ASP cc_start: 0.8827 (p0) cc_final: 0.8589 (p0) REVERT: DK 105 GLU cc_start: 0.8350 (tp30) cc_final: 0.8044 (tp30) REVERT: DK 128 GLN cc_start: 0.9211 (tp40) cc_final: 0.8771 (tp40) REVERT: DK 131 ARG cc_start: 0.9062 (mtt90) cc_final: 0.8846 (ttm110) REVERT: DK 160 MET cc_start: 0.8422 (tpp) cc_final: 0.8103 (ttm) REVERT: DL 13 ASP cc_start: 0.8655 (t0) cc_final: 0.8434 (t0) REVERT: DL 26 LYS cc_start: 0.9420 (mtmm) cc_final: 0.9074 (mtmm) REVERT: DL 53 LYS cc_start: 0.9258 (ttpp) cc_final: 0.8906 (tmmt) REVERT: DL 54 GLU cc_start: 0.8697 (OUTLIER) cc_final: 0.8127 (pm20) REVERT: DL 72 MET cc_start: 0.8498 (mmm) cc_final: 0.8026 (tpt) REVERT: DL 154 ASP cc_start: 0.8941 (m-30) cc_final: 0.8620 (m-30) REVERT: DL 155 TYR cc_start: 0.9146 (t80) cc_final: 0.8792 (t80) REVERT: DN 23 LEU cc_start: 0.9357 (OUTLIER) cc_final: 0.9115 (mm) REVERT: DN 61 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8588 (ptpp) REVERT: DN 76 GLU cc_start: 0.6476 (OUTLIER) cc_final: 0.5806 (tp30) REVERT: DN 77 MET cc_start: 0.8944 (mmt) cc_final: 0.8387 (mmp) REVERT: DN 89 LEU cc_start: 0.9543 (OUTLIER) cc_final: 0.9134 (tm) REVERT: DN 100 ASP cc_start: 0.8639 (t70) cc_final: 0.8335 (t70) REVERT: DN 128 GLN cc_start: 0.8892 (tp-100) cc_final: 0.8531 (tp40) REVERT: DN 132 GLU cc_start: 0.8096 (mt-10) cc_final: 0.7802 (mt-10) REVERT: DN 159 LYS cc_start: 0.9435 (OUTLIER) cc_final: 0.9212 (mmtm) REVERT: DO 2 GLN cc_start: 0.8880 (pp30) cc_final: 0.8276 (pp30) REVERT: DO 15 GLN cc_start: 0.9332 (mp10) cc_final: 0.8999 (pm20) REVERT: DO 31 PHE cc_start: 0.8462 (m-80) cc_final: 0.8002 (m-80) REVERT: DO 54 GLU cc_start: 0.8894 (OUTLIER) cc_final: 0.8537 (mm-30) REVERT: DO 64 ASP cc_start: 0.9045 (p0) cc_final: 0.8837 (p0) REVERT: DO 88 TYR cc_start: 0.8752 (m-80) cc_final: 0.8260 (m-80) REVERT: DO 100 ASP cc_start: 0.8442 (t0) cc_final: 0.7480 (t0) REVERT: DO 131 GLN cc_start: 0.8474 (mm110) cc_final: 0.8131 (mm110) REVERT: DO 147 LYS cc_start: 0.9168 (ptpp) cc_final: 0.8687 (ptpp) REVERT: DP 22 GLU cc_start: 0.8670 (mt-10) cc_final: 0.8202 (mt-10) REVERT: DP 106 GLU cc_start: 0.8521 (pt0) cc_final: 0.8260 (pm20) REVERT: DP 132 GLU cc_start: 0.8876 (mm-30) cc_final: 0.7845 (mm-30) REVERT: DP 135 GLU cc_start: 0.9189 (tp30) cc_final: 0.8944 (mt-10) REVERT: DP 154 ASP cc_start: 0.8747 (m-30) cc_final: 0.8455 (m-30) REVERT: DQ 15 GLN cc_start: 0.8341 (pp30) cc_final: 0.8132 (pp30) REVERT: DQ 17 LYS cc_start: 0.8848 (mtpt) cc_final: 0.8409 (mtpt) REVERT: DQ 25 ASP cc_start: 0.8938 (m-30) cc_final: 0.8624 (m-30) REVERT: DQ 28 LYS cc_start: 0.9319 (mtpt) cc_final: 0.8977 (mtmm) REVERT: DQ 106 GLU cc_start: 0.8843 (tm-30) cc_final: 0.8534 (tm-30) REVERT: DQ 148 GLU cc_start: 0.8549 (mm-30) cc_final: 0.8156 (mm-30) REVERT: DR 52 LYS cc_start: 0.9096 (mmtp) cc_final: 0.8827 (mmmm) REVERT: DR 105 GLU cc_start: 0.8445 (tm-30) cc_final: 0.8081 (tm-30) REVERT: DR 154 ASP cc_start: 0.9108 (m-30) cc_final: 0.8672 (m-30) REVERT: DS 86 ASP cc_start: 0.8709 (m-30) cc_final: 0.8466 (m-30) REVERT: DS 113 LYS cc_start: 0.8973 (tppp) cc_final: 0.8660 (tppp) REVERT: DS 117 ASN cc_start: 0.9167 (m-40) cc_final: 0.8932 (m-40) REVERT: DS 131 GLN cc_start: 0.9059 (mm-40) cc_final: 0.8741 (mm110) REVERT: DV 201 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6827 (pmt-80) REVERT: DV 238 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8373 (mm110) REVERT: DW 209 LYS cc_start: 0.9271 (mmmm) cc_final: 0.8951 (mmmt) REVERT: DW 241 ASN cc_start: 0.8728 (p0) cc_final: 0.8416 (p0) outliers start: 374 outliers final: 248 residues processed: 3634 average time/residue: 1.7128 time to fit residues: 8680.9267 Evaluate side-chains 3643 residues out of total 11018 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 3335 time to evaluate : 8.742 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain AA residue 18 LEU Chi-restraints excluded: chain AA residue 66 VAL Chi-restraints excluded: chain AA residue 102 THR Chi-restraints excluded: chain AA residue 160 MET Chi-restraints excluded: chain AB residue 66 THR Chi-restraints excluded: chain AB residue 93 THR Chi-restraints excluded: chain AB residue 160 LEU Chi-restraints excluded: chain AC residue 3 ILE Chi-restraints excluded: chain AC residue 64 ASP Chi-restraints excluded: chain AC residue 82 LEU Chi-restraints excluded: chain AC residue 102 THR Chi-restraints excluded: chain AC residue 132 GLU Chi-restraints excluded: chain AD residue 6 THR Chi-restraints excluded: chain AD residue 45 SER Chi-restraints excluded: chain AD residue 119 LEU Chi-restraints excluded: chain AD residue 144 ASP Chi-restraints excluded: chain AE residue 27 GLN Chi-restraints excluded: chain AE residue 37 ILE Chi-restraints excluded: chain AE residue 51 VAL Chi-restraints excluded: chain AE residue 53 GLN Chi-restraints excluded: chain AE residue 88 TYR Chi-restraints excluded: chain AE residue 101 LYS Chi-restraints excluded: chain AF residue 5 ILE Chi-restraints excluded: chain AF residue 39 ARG Chi-restraints excluded: chain AF residue 58 LYS Chi-restraints excluded: chain AF residue 128 GLN Chi-restraints excluded: chain AF residue 144 ASP Chi-restraints excluded: chain AH residue 9 VAL Chi-restraints excluded: chain AH residue 47 ARG Chi-restraints excluded: chain AI residue 54 GLU Chi-restraints excluded: chain AI residue 135 GLU Chi-restraints excluded: chain AI residue 144 ASP Chi-restraints excluded: chain AJ residue 66 VAL Chi-restraints excluded: chain AJ residue 98 SER Chi-restraints excluded: chain AJ residue 105 GLU Chi-restraints excluded: chain AK residue 9 ILE Chi-restraints excluded: chain AL residue 106 GLU Chi-restraints excluded: chain AL residue 135 GLU Chi-restraints excluded: chain AN residue 8 ILE Chi-restraints excluded: chain AN residue 41 GLU Chi-restraints excluded: chain AN residue 145 ASP Chi-restraints excluded: chain AO residue 50 THR Chi-restraints excluded: chain AO residue 72 MET Chi-restraints excluded: chain AP residue 49 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 135 GLU Chi-restraints excluded: chain AQ residue 1 MET Chi-restraints excluded: chain AQ residue 47 ASN Chi-restraints excluded: chain AR residue 49 THR Chi-restraints excluded: chain AR residue 80 THR Chi-restraints excluded: chain AS residue 141 VAL Chi-restraints excluded: chain AU residue 53 LYS Chi-restraints excluded: chain AU residue 72 MET Chi-restraints excluded: chain AU residue 93 THR Chi-restraints excluded: chain AU residue 154 ASP Chi-restraints excluded: chain AU residue 161 SER Chi-restraints excluded: chain AV residue 121 THR Chi-restraints excluded: chain AW residue 2 GLN Chi-restraints excluded: chain AW residue 13 ASP Chi-restraints excluded: chain AW residue 25 ASP Chi-restraints excluded: chain AW residue 54 GLU Chi-restraints excluded: chain AW residue 71 ASN Chi-restraints excluded: chain AW residue 72 MET Chi-restraints excluded: chain AW residue 154 ASP Chi-restraints excluded: chain AW residue 160 LEU Chi-restraints excluded: chain AX residue 4 VAL Chi-restraints excluded: chain AX residue 47 ARG Chi-restraints excluded: chain AX residue 64 ASP Chi-restraints excluded: chain AY residue 133 ILE Chi-restraints excluded: chain AY residue 154 ASP Chi-restraints excluded: chain AZ residue 14 GLU Chi-restraints excluded: chain AZ residue 49 THR Chi-restraints excluded: chain AZ residue 58 LEU Chi-restraints excluded: chain AZ residue 78 THR Chi-restraints excluded: chain AZ residue 135 GLU Chi-restraints excluded: chain BA residue 2 ARG Chi-restraints excluded: chain BA residue 10 VAL Chi-restraints excluded: chain BA residue 31 VAL Chi-restraints excluded: chain BA residue 53 VAL Chi-restraints excluded: chain BA residue 66 LEU Chi-restraints excluded: chain BB residue 53 VAL Chi-restraints excluded: chain BD residue 136 PHE Chi-restraints excluded: chain BD residue 331 LYS Chi-restraints excluded: chain BD residue 343 LEU Chi-restraints excluded: chain BD residue 501 VAL Chi-restraints excluded: chain BD residue 531 SER Chi-restraints excluded: chain BD residue 649 PHE Chi-restraints excluded: chain BD residue 688 THR Chi-restraints excluded: chain BD residue 705 GLU Chi-restraints excluded: chain BD residue 721 THR Chi-restraints excluded: chain BD residue 789 LYS Chi-restraints excluded: chain BD residue 884 VAL Chi-restraints excluded: chain BD residue 885 VAL Chi-restraints excluded: chain BF residue 211 THR Chi-restraints excluded: chain BF residue 225 ILE Chi-restraints excluded: chain BH residue 36 ARG Chi-restraints excluded: chain BH residue 43 LEU Chi-restraints excluded: chain BH residue 75 GLU Chi-restraints excluded: chain BH residue 102 THR Chi-restraints excluded: chain BI residue 78 TYR Chi-restraints excluded: chain BI residue 86 ASP Chi-restraints excluded: chain BJ residue 49 THR Chi-restraints excluded: chain BJ residue 58 LEU Chi-restraints excluded: chain BJ residue 66 VAL Chi-restraints excluded: chain BJ residue 81 CYS Chi-restraints excluded: chain BJ residue 85 MET Chi-restraints excluded: chain BJ residue 102 THR Chi-restraints excluded: chain BJ residue 124 GLU Chi-restraints excluded: chain BK residue 38 VAL Chi-restraints excluded: chain BK residue 67 ARG Chi-restraints excluded: chain BK residue 72 MET Chi-restraints excluded: chain BK residue 128 GLN Chi-restraints excluded: chain BK residue 151 VAL Chi-restraints excluded: chain BK residue 160 LEU Chi-restraints excluded: chain BL residue 3 VAL Chi-restraints excluded: chain BL residue 20 SER Chi-restraints excluded: chain BL residue 58 LEU Chi-restraints excluded: chain BL residue 85 TYR Chi-restraints excluded: chain BL residue 119 LEU Chi-restraints excluded: chain BM residue 5 ILE Chi-restraints excluded: chain BM residue 8 VAL Chi-restraints excluded: chain BM residue 9 ILE Chi-restraints excluded: chain BM residue 66 THR Chi-restraints excluded: chain BM residue 74 THR Chi-restraints excluded: chain BM residue 96 MET Chi-restraints excluded: chain BM residue 97 LEU Chi-restraints excluded: chain BM residue 134 LYS Chi-restraints excluded: chain BO residue 39 ILE Chi-restraints excluded: chain BO residue 53 GLN Chi-restraints excluded: chain BO residue 77 MET Chi-restraints excluded: chain BO residue 97 VAL Chi-restraints excluded: chain BO residue 135 GLU Chi-restraints excluded: chain BP residue 36 LEU Chi-restraints excluded: chain BQ residue 5 THR Chi-restraints excluded: chain BQ residue 97 VAL Chi-restraints excluded: chain BR residue 50 THR Chi-restraints excluded: chain BR residue 75 THR Chi-restraints excluded: chain BR residue 147 LEU Chi-restraints excluded: chain BR residue 151 ASP Chi-restraints excluded: chain BS residue 5 ILE Chi-restraints excluded: chain BS residue 85 LEU Chi-restraints excluded: chain BS residue 103 ILE Chi-restraints excluded: chain BS residue 141 VAL Chi-restraints excluded: chain BS residue 144 ASP Chi-restraints excluded: chain BU residue 85 MET Chi-restraints excluded: chain BV residue 36 LEU Chi-restraints excluded: chain BV residue 50 THR Chi-restraints excluded: chain BW residue 97 VAL Chi-restraints excluded: chain BW residue 135 GLU Chi-restraints excluded: chain BX residue 1 MET Chi-restraints excluded: chain BX residue 54 GLU Chi-restraints excluded: chain BX residue 64 ASP Chi-restraints excluded: chain BX residue 74 THR Chi-restraints excluded: chain BX residue 161 SER Chi-restraints excluded: chain BY residue 37 LEU Chi-restraints excluded: chain BY residue 49 THR Chi-restraints excluded: chain BY residue 52 LYS Chi-restraints excluded: chain BY residue 130 VAL Chi-restraints excluded: chain BZ residue 130 ILE Chi-restraints excluded: chain BZ residue 141 VAL Chi-restraints excluded: chain BZ residue 144 ASP Chi-restraints excluded: chain BZ residue 147 LYS Chi-restraints excluded: chain CB residue 14 GLU Chi-restraints excluded: chain CB residue 23 LEU Chi-restraints excluded: chain CB residue 43 LEU Chi-restraints excluded: chain CB residue 53 GLN Chi-restraints excluded: chain CB residue 65 ILE Chi-restraints excluded: chain CB residue 91 LEU Chi-restraints excluded: chain CB residue 124 GLU Chi-restraints excluded: chain CB residue 126 VAL Chi-restraints excluded: chain CB residue 130 VAL Chi-restraints excluded: chain CC residue 15 GLN Chi-restraints excluded: chain CC residue 104 LEU Chi-restraints excluded: chain CC residue 144 ASP Chi-restraints excluded: chain CD residue 145 ASP Chi-restraints excluded: chain CE residue 25 ASP Chi-restraints excluded: chain CE residue 72 MET Chi-restraints excluded: chain CE residue 154 ASP Chi-restraints excluded: chain CF residue 49 THR Chi-restraints excluded: chain CF residue 61 LYS Chi-restraints excluded: chain CG residue 50 THR Chi-restraints excluded: chain CG residue 126 THR Chi-restraints excluded: chain CG residue 154 ASP Chi-restraints excluded: chain CG residue 161 SER Chi-restraints excluded: chain CI residue 49 LYS Chi-restraints excluded: chain CI residue 57 THR Chi-restraints excluded: chain CJ residue 31 VAL Chi-restraints excluded: chain CJ residue 34 ASP Chi-restraints excluded: chain CJ residue 53 VAL Chi-restraints excluded: chain CL residue 55 GLU Chi-restraints excluded: chain CL residue 60 LEU Chi-restraints excluded: chain CL residue 136 PHE Chi-restraints excluded: chain CL residue 174 ILE Chi-restraints excluded: chain CL residue 185 VAL Chi-restraints excluded: chain CL residue 479 ASP Chi-restraints excluded: chain CL residue 501 VAL Chi-restraints excluded: chain CL residue 700 ILE Chi-restraints excluded: chain CL residue 711 ASN Chi-restraints excluded: chain CL residue 751 LEU Chi-restraints excluded: chain CL residue 894 VAL Chi-restraints excluded: chain CN residue 211 THR Chi-restraints excluded: chain CN residue 224 SER Chi-restraints excluded: chain CN residue 236 SER Chi-restraints excluded: chain CN residue 239 ASN Chi-restraints excluded: chain CN residue 245 SER Chi-restraints excluded: chain CN residue 246 VAL Chi-restraints excluded: chain CO residue 97 ASN Chi-restraints excluded: chain CO residue 112 GLU Chi-restraints excluded: chain CP residue 23 LEU Chi-restraints excluded: chain CP residue 41 GLU Chi-restraints excluded: chain CP residue 145 ASP Chi-restraints excluded: chain CQ residue 15 GLN Chi-restraints excluded: chain CR residue 4 VAL Chi-restraints excluded: chain CR residue 17 TYR Chi-restraints excluded: chain CR residue 49 THR Chi-restraints excluded: chain CR residue 78 THR Chi-restraints excluded: chain CR residue 81 CYS Chi-restraints excluded: chain CS residue 54 GLU Chi-restraints excluded: chain CS residue 66 THR Chi-restraints excluded: chain CS residue 137 THR Chi-restraints excluded: chain CS residue 149 MET Chi-restraints excluded: chain CT residue 23 LEU Chi-restraints excluded: chain CT residue 58 LEU Chi-restraints excluded: chain CT residue 144 ASP Chi-restraints excluded: chain CU residue 15 GLN Chi-restraints excluded: chain CU residue 126 THR Chi-restraints excluded: chain CW residue 8 ILE Chi-restraints excluded: chain CW residue 9 VAL Chi-restraints excluded: chain CW residue 37 LEU Chi-restraints excluded: chain CW residue 49 THR Chi-restraints excluded: chain CW residue 76 GLU Chi-restraints excluded: chain CW residue 107 ILE Chi-restraints excluded: chain CX residue 137 THR Chi-restraints excluded: chain CX residue 140 LEU Chi-restraints excluded: chain CX residue 144 ASP Chi-restraints excluded: chain CX residue 157 CYS Chi-restraints excluded: chain CY residue 3 ILE Chi-restraints excluded: chain CY residue 49 THR Chi-restraints excluded: chain CY residue 100 ASP Chi-restraints excluded: chain CZ residue 115 THR Chi-restraints excluded: chain CZ residue 131 GLN Chi-restraints excluded: chain CZ residue 137 THR Chi-restraints excluded: chain DA residue 52 LYS Chi-restraints excluded: chain DA residue 98 SER Chi-restraints excluded: chain DB residue 63 SER Chi-restraints excluded: chain DB residue 77 ARG Chi-restraints excluded: chain DB residue 133 ILE Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DD residue 14 THR Chi-restraints excluded: chain DD residue 34 ASP Chi-restraints excluded: chain DD residue 53 VAL Chi-restraints excluded: chain DE residue 196 TRP Chi-restraints excluded: chain DE residue 217 ASN Chi-restraints excluded: chain DE residue 231 THR Chi-restraints excluded: chain DE residue 242 ILE Chi-restraints excluded: chain DF residue 221 MET Chi-restraints excluded: chain DG residue 4 VAL Chi-restraints excluded: chain DG residue 43 LEU Chi-restraints excluded: chain DG residue 123 ILE Chi-restraints excluded: chain DH residue 15 GLN Chi-restraints excluded: chain DH residue 54 GLU Chi-restraints excluded: chain DH residue 110 ASN Chi-restraints excluded: chain DH residue 148 GLU Chi-restraints excluded: chain DI residue 4 VAL Chi-restraints excluded: chain DI residue 18 LEU Chi-restraints excluded: chain DI residue 145 ASP Chi-restraints excluded: chain DJ residue 137 THR Chi-restraints excluded: chain DJ residue 161 SER Chi-restraints excluded: chain DK residue 97 VAL Chi-restraints excluded: chain DK residue 134 LYS Chi-restraints excluded: chain DK residue 144 ASP Chi-restraints excluded: chain DL residue 54 GLU Chi-restraints excluded: chain DL residue 56 VAL Chi-restraints excluded: chain DL residue 106 GLU Chi-restraints excluded: chain DN residue 23 LEU Chi-restraints excluded: chain DN residue 49 THR Chi-restraints excluded: chain DN residue 61 LYS Chi-restraints excluded: chain DN residue 76 GLU Chi-restraints excluded: chain DN residue 89 LEU Chi-restraints excluded: chain DN residue 105 GLU Chi-restraints excluded: chain DN residue 159 LYS Chi-restraints excluded: chain DO residue 27 LEU Chi-restraints excluded: chain DO residue 52 VAL Chi-restraints excluded: chain DO residue 53 LYS Chi-restraints excluded: chain DO residue 54 GLU Chi-restraints excluded: chain DO residue 133 ILE Chi-restraints excluded: chain DP residue 49 THR Chi-restraints excluded: chain DP residue 60 GLN Chi-restraints excluded: chain DP residue 86 ASP Chi-restraints excluded: chain DP residue 121 THR Chi-restraints excluded: chain DQ residue 5 ILE Chi-restraints excluded: chain DQ residue 36 LEU Chi-restraints excluded: chain DQ residue 112 LEU Chi-restraints excluded: chain DR residue 49 THR Chi-restraints excluded: chain DS residue 1 MET Chi-restraints excluded: chain DS residue 54 GLU Chi-restraints excluded: chain DS residue 144 ASP Chi-restraints excluded: chain DU residue 12 SER Chi-restraints excluded: chain DU residue 34 ASP Chi-restraints excluded: chain DU residue 44 MET Chi-restraints excluded: chain DU residue 53 VAL Chi-restraints excluded: chain DV residue 200 VAL Chi-restraints excluded: chain DV residue 201 ARG Chi-restraints excluded: chain DV residue 238 GLN Chi-restraints excluded: chain DV residue 239 ASN Chi-restraints excluded: chain DW residue 200 VAL Chi-restraints excluded: chain DW residue 219 LEU Chi-restraints excluded: chain DW residue 239 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1362 random chunks: chunk 858 optimal weight: 9.9990 chunk 1150 optimal weight: 5.9990 chunk 331 optimal weight: 0.9980 chunk 996 optimal weight: 8.9990 chunk 159 optimal weight: 1.9990 chunk 300 optimal weight: 3.9990 chunk 1082 optimal weight: 1.9990 chunk 452 optimal weight: 0.0970 chunk 1111 optimal weight: 2.9990 chunk 137 optimal weight: 0.9980 chunk 199 optimal weight: 1.9990 overall best weight: 1.2182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 10 ASN ** AD 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 10 GLN ** AE 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 147 ASN AF 128 GLN ** AI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AL 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 10 ASN AO 47 ASN ** AO 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 2 GLN AS 47 ASN ** AS 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 128 GLN ** AU 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 2 GLN AX 53 GLN ** AX 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AZ 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 71 ASN BA 24 ASN BA 40 GLN BD 27 GLN ** BD 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 477 ASN ** BD 516 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 128 GLN BK 128 GLN ** BL 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 14 GLN BL 27 GLN BL 35 GLN ** BL 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 15 GLN BZ 128 GLN CE 110 ASN CJ 19 GLN ** CL 362 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CL 451 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CL 516 ASN CL 696 GLN CP 10 ASN ** CQ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CU 128 GLN CW 10 ASN ** CX 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CX 128 GLN ** CZ 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DG 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DJ 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DK 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DN 60 GLN DO 117 ASN DP 10 ASN ** DQ 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DQ 47 ASN ** DS 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.089166 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.2995 r_free = 0.2995 target = 0.063013 restraints weight = 274904.956| |-----------------------------------------------------------------------------| r_work (start): 0.2936 rms_B_bonded: 3.04 r_work: 0.2805 rms_B_bonded: 3.47 restraints_weight: 0.5000 r_work (final): 0.2805 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8747 moved from start: 0.3899 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 109592 Z= 0.258 Angle : 0.889 16.325 148508 Z= 0.437 Chirality : 0.046 0.368 16682 Planarity : 0.005 0.085 19044 Dihedral : 8.400 88.936 18601 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 21.19 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.90 % Favored : 97.08 % Rotamer: Outliers : 3.02 % Allowed : 35.05 % Favored : 61.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.50 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.01 (0.07), residues: 13580 helix: 1.16 (0.05), residues: 10478 sheet: 0.03 (0.56), residues: 94 loop : -0.85 (0.12), residues: 3008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRPBL 87 HIS 0.004 0.001 HISBR 159 PHE 0.030 0.002 PHEBH 153 TYR 0.057 0.002 TYRDL 88 ARG 0.019 0.001 ARGDD 59 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 104284.13 seconds wall clock time: 1775 minutes 45.14 seconds (106545.14 seconds total)