Starting phenix.real_space_refine on Thu Mar 21 02:29:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pqh_13594/03_2024/7pqh_13594.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pqh_13594/03_2024/7pqh_13594.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.87 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pqh_13594/03_2024/7pqh_13594.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pqh_13594/03_2024/7pqh_13594.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pqh_13594/03_2024/7pqh_13594.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7pqh_13594/03_2024/7pqh_13594.pdb" } resolution = 3.87 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= 0.004 sd= 0.043 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 486 5.16 5 C 65736 2.51 5 N 17563 2.21 5 O 18886 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 154": "OE1" <-> "OE2" Residue "A GLU 279": "OE1" <-> "OE2" Residue "A GLU 552": "OE1" <-> "OE2" Residue "A GLU 911": "OE1" <-> "OE2" Residue "A TYR 1380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 279": "OE1" <-> "OE2" Residue "B GLU 858": "OE1" <-> "OE2" Residue "B GLU 911": "OE1" <-> "OE2" Residue "B GLU 1154": "OE1" <-> "OE2" Residue "B GLU 1417": "OE1" <-> "OE2" Residue "E GLU 506": "OE1" <-> "OE2" Residue "E PHE 683": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 737": "OE1" <-> "OE2" Residue "E GLU 1034": "OE1" <-> "OE2" Residue "E GLU 1955": "OE1" <-> "OE2" Residue "E PHE 2048": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 2155": "OE1" <-> "OE2" Residue "E GLU 2304": "OE1" <-> "OE2" Residue "E PHE 2362": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 499": "OE1" <-> "OE2" Residue "F GLU 506": "OE1" <-> "OE2" Residue "F PHE 683": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 737": "OE1" <-> "OE2" Residue "F GLU 1276": "OE1" <-> "OE2" Residue "F GLU 1288": "OE1" <-> "OE2" Residue "F GLU 1323": "OE1" <-> "OE2" Residue "F GLU 1936": "OE1" <-> "OE2" Residue "F GLU 1955": "OE1" <-> "OE2" Residue "F GLU 2226": "OE1" <-> "OE2" Residue "G GLU 154": "OE1" <-> "OE2" Residue "G GLU 607": "OE1" <-> "OE2" Residue "G PHE 1220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 1239": "OE1" <-> "OE2" Residue "G GLU 1344": "OE1" <-> "OE2" Residue "G GLU 1417": "OE1" <-> "OE2" Residue "H GLU 1858": "OE1" <-> "OE2" Residue "H GLU 2193": "OE1" <-> "OE2" Residue "H GLU 2226": "OE1" <-> "OE2" Residue "H GLU 2256": "OE1" <-> "OE2" Residue "J GLU 353": "OE1" <-> "OE2" Residue "J GLU 937": "OE1" <-> "OE2" Residue "J GLU 938": "OE1" <-> "OE2" Residue "J GLU 1150": "OE1" <-> "OE2" Residue "J PHE 1247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 1417": "OE1" <-> "OE2" Residue "K GLU 916": "OE1" <-> "OE2" Residue "K GLU 1003": "OE1" <-> "OE2" Residue "K GLU 1093": "OE1" <-> "OE2" Residue "K GLU 1950": "OE1" <-> "OE2" Residue "K GLU 2252": "OE1" <-> "OE2" Residue "K GLU 2314": "OE1" <-> "OE2" Residue "K GLU 2329": "OE1" <-> "OE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 102671 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 9693 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1209, 9693 Classifications: {'peptide': 1209} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 59, 'TRANS': 1149} Chain breaks: 9 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 108 Unresolved non-hydrogen dihedrals: 78 Planarities with less than four sites: {'GLN:plan1': 9, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 64 Chain: "B" Number of atoms: 9686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1208, 9686 Classifications: {'peptide': 1208} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 59, 'TRANS': 1148} Chain breaks: 9 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 109 Unresolved non-hydrogen dihedrals: 77 Planarities with less than four sites: {'GLN:plan1': 10, 'GLU:plan': 2, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 68 Chain: "C" Number of atoms: 2366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 300, 2366 Classifications: {'peptide': 300} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 290} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "D" Number of atoms: 2366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 300, 2366 Classifications: {'peptide': 300} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 290} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "E" Number of atoms: 17910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2238, 17910 Classifications: {'peptide': 2238} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 90, 'TRANS': 2147} Chain breaks: 8 Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 52 Planarities with less than four sites: {'ARG:plan': 4} Unresolved non-hydrogen planarities: 20 Chain: "F" Number of atoms: 17904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2238, 17904 Classifications: {'peptide': 2238} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 90, 'TRANS': 2147} Chain breaks: 8 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 67 Unresolved non-hydrogen dihedrals: 57 Planarities with less than four sites: {'ARG:plan': 5} Unresolved non-hydrogen planarities: 25 Chain: "G" Number of atoms: 9705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1212, 9705 Classifications: {'peptide': 1212} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 59, 'TRANS': 1152} Chain breaks: 9 Unresolved non-hydrogen bonds: 112 Unresolved non-hydrogen angles: 134 Unresolved non-hydrogen dihedrals: 92 Planarities with less than four sites: {'GLN:plan1': 9, 'GLU:plan': 5, 'HIS:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 89 Chain: "H" Number of atoms: 9299 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1157, 9299 Classifications: {'peptide': 1157} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 52, 'TRANS': 1104} Chain breaks: 4 Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 55 Unresolved non-hydrogen dihedrals: 45 Planarities with less than four sites: {'ARG:plan': 5} Unresolved non-hydrogen planarities: 25 Chain: "I" Number of atoms: 2366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 300, 2366 Classifications: {'peptide': 300} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 290} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "J" Number of atoms: 9711 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1213, 9711 Classifications: {'peptide': 1213} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 59, 'TRANS': 1153} Chain breaks: 9 Unresolved non-hydrogen bonds: 112 Unresolved non-hydrogen angles: 134 Unresolved non-hydrogen dihedrals: 92 Planarities with less than four sites: {'GLN:plan1': 9, 'GLU:plan': 5, 'HIS:plan': 1, 'ARG:plan': 5, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 89 Chain: "K" Number of atoms: 9299 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1157, 9299 Classifications: {'peptide': 1157} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 52, 'TRANS': 1104} Chain breaks: 4 Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 55 Unresolved non-hydrogen dihedrals: 45 Planarities with less than four sites: {'ARG:plan': 5} Unresolved non-hydrogen planarities: 25 Chain: "L" Number of atoms: 2366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 300, 2366 Classifications: {'peptide': 300} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 290} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Time building chain proxies: 39.04, per 1000 atoms: 0.38 Number of scatterers: 102671 At special positions: 0 Unit cell: (252.45, 198.45, 379.35, 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 486 16.00 O 18886 8.00 N 17563 7.00 C 65736 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 216 " - pdb=" SG CYS A 262 " distance=2.03 Simple disulfide: pdb=" SG CYS B 216 " - pdb=" SG CYS B 262 " distance=2.03 Simple disulfide: pdb=" SG CYS G 216 " - pdb=" SG CYS G 262 " distance=2.04 Simple disulfide: pdb=" SG CYS J 216 " - pdb=" SG CYS J 262 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.05 Conformation dependent library (CDL) restraints added in 13.9 seconds 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24608 Finding SS restraints... Secondary structure from input PDB file: 583 helices and 74 sheets defined 57.6% alpha, 9.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.58 Creating SS restraints... Processing helix chain 'A' and resid 44 through 50 Processing helix chain 'A' and resid 55 through 60 removed outlier: 3.862A pdb=" N GLN A 60 " --> pdb=" O GLU A 56 " (cutoff:3.500A) Processing helix chain 'A' and resid 127 through 140 removed outlier: 4.000A pdb=" N THR A 138 " --> pdb=" O ALA A 134 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LEU A 139 " --> pdb=" O GLN A 135 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N SER A 140 " --> pdb=" O TYR A 136 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 157 Processing helix chain 'A' and resid 157 through 167 removed outlier: 4.651A pdb=" N LEU A 163 " --> pdb=" O PHE A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 205 through 212 Processing helix chain 'A' and resid 225 through 245 Processing helix chain 'A' and resid 255 through 262 removed outlier: 3.724A pdb=" N GLN A 260 " --> pdb=" O SER A 257 " (cutoff:3.500A) Processing helix chain 'A' and resid 283 through 291 Processing helix chain 'A' and resid 291 through 304 removed outlier: 3.720A pdb=" N ILE A 295 " --> pdb=" O CYS A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 349 through 370 removed outlier: 3.584A pdb=" N ALA A 366 " --> pdb=" O THR A 362 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 380 removed outlier: 3.573A pdb=" N ARG A 380 " --> pdb=" O LYS A 376 " (cutoff:3.500A) Processing helix chain 'A' and resid 382 through 399 removed outlier: 3.656A pdb=" N LEU A 394 " --> pdb=" O ARG A 390 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG A 397 " --> pdb=" O LEU A 393 " (cutoff:3.500A) Processing helix chain 'A' and resid 400 through 403 removed outlier: 3.733A pdb=" N ASN A 403 " --> pdb=" O PRO A 400 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 400 through 403' Processing helix chain 'A' and resid 413 through 417 removed outlier: 3.781A pdb=" N ILE A 416 " --> pdb=" O PRO A 413 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N THR A 417 " --> pdb=" O ASP A 414 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 413 through 417' Processing helix chain 'A' and resid 421 through 442 removed outlier: 3.961A pdb=" N TRP A 425 " --> pdb=" O MET A 421 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LYS A 435 " --> pdb=" O GLU A 431 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASN A 442 " --> pdb=" O ILE A 438 " (cutoff:3.500A) Processing helix chain 'A' and resid 528 through 544 Processing helix chain 'A' and resid 553 through 560 removed outlier: 3.598A pdb=" N VAL A 557 " --> pdb=" O GLN A 553 " (cutoff:3.500A) Processing helix chain 'A' and resid 566 through 580 removed outlier: 4.059A pdb=" N LEU A 580 " --> pdb=" O ARG A 576 " (cutoff:3.500A) Processing helix chain 'A' and resid 581 through 590 removed outlier: 3.545A pdb=" N VAL A 585 " --> pdb=" O GLY A 581 " (cutoff:3.500A) Processing helix chain 'A' and resid 593 through 600 Processing helix chain 'A' and resid 607 through 620 removed outlier: 4.497A pdb=" N ILE A 611 " --> pdb=" O GLU A 607 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 645 Processing helix chain 'A' and resid 709 through 725 Processing helix chain 'A' and resid 727 through 735 removed outlier: 3.642A pdb=" N LYS A 732 " --> pdb=" O PRO A 728 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASN A 733 " --> pdb=" O LEU A 729 " (cutoff:3.500A) Processing helix chain 'A' and resid 736 through 749 Processing helix chain 'A' and resid 752 through 767 removed outlier: 3.667A pdb=" N ARG A 756 " --> pdb=" O ILE A 752 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N VAL A 760 " --> pdb=" O ARG A 756 " (cutoff:3.500A) Processing helix chain 'A' and resid 770 through 781 Processing helix chain 'A' and resid 781 through 789 Processing helix chain 'A' and resid 794 through 808 removed outlier: 3.991A pdb=" N ARG A 798 " --> pdb=" O VAL A 794 " (cutoff:3.500A) Processing helix chain 'A' and resid 813 through 844 removed outlier: 4.357A pdb=" N LEU A 819 " --> pdb=" O ALA A 815 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N GLU A 824 " --> pdb=" O ARG A 820 " (cutoff:3.500A) Processing helix chain 'A' and resid 857 through 880 removed outlier: 4.043A pdb=" N GLU A 879 " --> pdb=" O GLN A 875 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N VAL A 880 " --> pdb=" O ASN A 876 " (cutoff:3.500A) Processing helix chain 'A' and resid 882 through 898 removed outlier: 3.888A pdb=" N ILE A 895 " --> pdb=" O ILE A 891 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N SER A 896 " --> pdb=" O GLY A 892 " (cutoff:3.500A) Processing helix chain 'A' and resid 899 through 903 removed outlier: 4.177A pdb=" N ASN A 902 " --> pdb=" O PRO A 899 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASP A 903 " --> pdb=" O LEU A 900 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 899 through 903' Processing helix chain 'A' and resid 905 through 923 removed outlier: 3.611A pdb=" N ARG A 909 " --> pdb=" O SER A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 923 through 940 removed outlier: 3.852A pdb=" N PHE A 927 " --> pdb=" O TYR A 923 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N PHE A 932 " --> pdb=" O ILE A 928 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASN A 933 " --> pdb=" O VAL A 929 " (cutoff:3.500A) Processing helix chain 'A' and resid 962 through 975 removed outlier: 3.805A pdb=" N THR A 966 " --> pdb=" O SER A 962 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL A 967 " --> pdb=" O ILE A 963 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU A 972 " --> pdb=" O TRP A 968 " (cutoff:3.500A) Processing helix chain 'A' and resid 979 through 1000 removed outlier: 4.101A pdb=" N LYS A 983 " --> pdb=" O PHE A 979 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N GLU A 984 " --> pdb=" O LEU A 980 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N TYR A 992 " --> pdb=" O GLN A 988 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE A 993 " --> pdb=" O VAL A 989 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA A 999 " --> pdb=" O LEU A 995 " (cutoff:3.500A) Processing helix chain 'A' and resid 1003 through 1012 Processing helix chain 'A' and resid 1070 through 1086 removed outlier: 4.194A pdb=" N LEU A1077 " --> pdb=" O SER A1073 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N PHE A1078 " --> pdb=" O LEU A1074 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLN A1079 " --> pdb=" O ALA A1075 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N SER A1080 " --> pdb=" O LYS A1076 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N LEU A1081 " --> pdb=" O LEU A1077 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N SER A1084 " --> pdb=" O SER A1080 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N SER A1086 " --> pdb=" O GLY A1082 " (cutoff:3.500A) Processing helix chain 'A' and resid 1143 through 1150 Processing helix chain 'A' and resid 1151 through 1154 removed outlier: 3.534A pdb=" N GLU A1154 " --> pdb=" O TYR A1151 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1151 through 1154' Processing helix chain 'A' and resid 1167 through 1190 Processing helix chain 'A' and resid 1192 through 1197 removed outlier: 4.427A pdb=" N TYR A1196 " --> pdb=" O LYS A1192 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 50 Processing helix chain 'B' and resid 55 through 61 Processing helix chain 'B' and resid 114 through 118 Processing helix chain 'B' and resid 127 through 137 Processing helix chain 'B' and resid 155 through 167 removed outlier: 3.806A pdb=" N SER B 162 " --> pdb=" O ARG B 158 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N LEU B 163 " --> pdb=" O PHE B 159 " (cutoff:3.500A) Processing helix chain 'B' and resid 205 through 212 Processing helix chain 'B' and resid 225 through 242 removed outlier: 4.655A pdb=" N GLN B 237 " --> pdb=" O GLN B 233 " (cutoff:3.500A) Processing helix chain 'B' and resid 256 through 262 removed outlier: 3.587A pdb=" N GLN B 260 " --> pdb=" O SER B 257 " (cutoff:3.500A) Processing helix chain 'B' and resid 283 through 291 Processing helix chain 'B' and resid 291 through 304 removed outlier: 3.821A pdb=" N ILE B 295 " --> pdb=" O CYS B 291 " (cutoff:3.500A) Processing helix chain 'B' and resid 349 through 370 removed outlier: 3.610A pdb=" N ALA B 366 " --> pdb=" O THR B 362 " (cutoff:3.500A) Processing helix chain 'B' and resid 371 through 380 removed outlier: 3.825A pdb=" N ARG B 380 " --> pdb=" O LYS B 376 " (cutoff:3.500A) Processing helix chain 'B' and resid 382 through 399 removed outlier: 3.708A pdb=" N LEU B 394 " --> pdb=" O ARG B 390 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG B 397 " --> pdb=" O LEU B 393 " (cutoff:3.500A) Processing helix chain 'B' and resid 400 through 403 removed outlier: 3.507A pdb=" N ASN B 403 " --> pdb=" O PRO B 400 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 400 through 403' Processing helix chain 'B' and resid 413 through 417 removed outlier: 3.692A pdb=" N ILE B 416 " --> pdb=" O PRO B 413 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N THR B 417 " --> pdb=" O ASP B 414 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 413 through 417' Processing helix chain 'B' and resid 421 through 442 removed outlier: 3.964A pdb=" N TRP B 425 " --> pdb=" O MET B 421 " (cutoff:3.500A) Processing helix chain 'B' and resid 528 through 544 Processing helix chain 'B' and resid 553 through 561 removed outlier: 3.766A pdb=" N VAL B 557 " --> pdb=" O GLN B 553 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU B 561 " --> pdb=" O VAL B 557 " (cutoff:3.500A) Processing helix chain 'B' and resid 566 through 579 Processing helix chain 'B' and resid 581 through 592 removed outlier: 3.535A pdb=" N VAL B 585 " --> pdb=" O GLY B 581 " (cutoff:3.500A) Processing helix chain 'B' and resid 593 through 600 Processing helix chain 'B' and resid 608 through 621 Processing helix chain 'B' and resid 636 through 643 removed outlier: 4.407A pdb=" N PHE B 640 " --> pdb=" O GLY B 636 " (cutoff:3.500A) Processing helix chain 'B' and resid 709 through 725 removed outlier: 3.764A pdb=" N LYS B 713 " --> pdb=" O THR B 709 " (cutoff:3.500A) Processing helix chain 'B' and resid 727 through 735 Processing helix chain 'B' and resid 736 through 749 Processing helix chain 'B' and resid 752 through 767 removed outlier: 3.557A pdb=" N ARG B 756 " --> pdb=" O ILE B 752 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N VAL B 760 " --> pdb=" O ARG B 756 " (cutoff:3.500A) Processing helix chain 'B' and resid 770 through 781 removed outlier: 4.016A pdb=" N MET B 778 " --> pdb=" O ARG B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 781 through 789 removed outlier: 3.585A pdb=" N ILE B 785 " --> pdb=" O GLY B 781 " (cutoff:3.500A) Processing helix chain 'B' and resid 794 through 808 removed outlier: 3.876A pdb=" N ARG B 798 " --> pdb=" O VAL B 794 " (cutoff:3.500A) Processing helix chain 'B' and resid 813 through 844 removed outlier: 4.484A pdb=" N LEU B 819 " --> pdb=" O ALA B 815 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N GLU B 824 " --> pdb=" O ARG B 820 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N PHE B 825 " --> pdb=" O LEU B 821 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU B 826 " --> pdb=" O GLN B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 852 through 879 removed outlier: 4.453A pdb=" N GLN B 859 " --> pdb=" O GLN B 855 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU B 879 " --> pdb=" O GLN B 875 " (cutoff:3.500A) Processing helix chain 'B' and resid 882 through 898 removed outlier: 3.885A pdb=" N ILE B 895 " --> pdb=" O ILE B 891 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N SER B 896 " --> pdb=" O GLY B 892 " (cutoff:3.500A) Processing helix chain 'B' and resid 899 through 903 removed outlier: 4.192A pdb=" N ASN B 902 " --> pdb=" O PRO B 899 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ASP B 903 " --> pdb=" O LEU B 900 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 899 through 903' Processing helix chain 'B' and resid 905 through 923 removed outlier: 3.588A pdb=" N ARG B 909 " --> pdb=" O SER B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 923 through 938 removed outlier: 3.551A pdb=" N PHE B 927 " --> pdb=" O TYR B 923 " (cutoff:3.500A) Processing helix chain 'B' and resid 962 through 975 Processing helix chain 'B' and resid 980 through 1000 removed outlier: 3.865A pdb=" N GLU B 984 " --> pdb=" O LEU B 980 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TYR B 992 " --> pdb=" O GLN B 988 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N ILE B 993 " --> pdb=" O VAL B 989 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU B 994 " --> pdb=" O ILE B 990 " (cutoff:3.500A) Processing helix chain 'B' and resid 1003 through 1016 removed outlier: 3.936A pdb=" N LYS B1016 " --> pdb=" O LYS B1012 " (cutoff:3.500A) Processing helix chain 'B' and resid 1070 through 1083 removed outlier: 4.247A pdb=" N LEU B1077 " --> pdb=" O SER B1073 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N PHE B1078 " --> pdb=" O LEU B1074 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N GLN B1079 " --> pdb=" O ALA B1075 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER B1080 " --> pdb=" O LYS B1076 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LEU B1081 " --> pdb=" O LEU B1077 " (cutoff:3.500A) Processing helix chain 'B' and resid 1143 through 1150 Processing helix chain 'B' and resid 1151 through 1154 Processing helix chain 'B' and resid 1167 through 1191 removed outlier: 3.801A pdb=" N GLN B1188 " --> pdb=" O ILE B1184 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY B1189 " --> pdb=" O GLN B1185 " (cutoff:3.500A) Processing helix chain 'B' and resid 1192 through 1197 removed outlier: 4.280A pdb=" N TYR B1196 " --> pdb=" O LYS B1192 " (cutoff:3.500A) Processing helix chain 'E' and resid 86 through 94 Processing helix chain 'E' and resid 96 through 98 No H-bonds generated for 'chain 'E' and resid 96 through 98' Processing helix chain 'E' and resid 99 through 116 Processing helix chain 'E' and resid 122 through 138 Processing helix chain 'E' and resid 147 through 158 removed outlier: 3.831A pdb=" N ILE E 151 " --> pdb=" O LYS E 147 " (cutoff:3.500A) Processing helix chain 'E' and resid 165 through 170 removed outlier: 3.761A pdb=" N GLN E 170 " --> pdb=" O GLU E 166 " (cutoff:3.500A) Processing helix chain 'E' and resid 170 through 182 Processing helix chain 'E' and resid 189 through 202 removed outlier: 4.088A pdb=" N THR E 196 " --> pdb=" O LEU E 192 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N VAL E 202 " --> pdb=" O GLY E 198 " (cutoff:3.500A) Processing helix chain 'E' and resid 208 through 224 Processing helix chain 'E' and resid 233 through 237 Processing helix chain 'E' and resid 238 through 254 Processing helix chain 'E' and resid 254 through 259 removed outlier: 3.638A pdb=" N LEU E 258 " --> pdb=" O SER E 254 " (cutoff:3.500A) Processing helix chain 'E' and resid 262 through 271 removed outlier: 4.109A pdb=" N VAL E 271 " --> pdb=" O ASP E 267 " (cutoff:3.500A) Processing helix chain 'E' and resid 272 through 274 No H-bonds generated for 'chain 'E' and resid 272 through 274' Processing helix chain 'E' and resid 277 through 299 removed outlier: 4.319A pdb=" N ARG E 281 " --> pdb=" O LYS E 277 " (cutoff:3.500A) Processing helix chain 'E' and resid 303 through 320 removed outlier: 3.868A pdb=" N ARG E 309 " --> pdb=" O GLN E 305 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N PHE E 311 " --> pdb=" O PHE E 307 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU E 320 " --> pdb=" O HIS E 316 " (cutoff:3.500A) Processing helix chain 'E' and resid 322 through 334 removed outlier: 4.097A pdb=" N HIS E 327 " --> pdb=" O ASN E 323 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR E 329 " --> pdb=" O SER E 325 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU E 330 " --> pdb=" O VAL E 326 " (cutoff:3.500A) Processing helix chain 'E' and resid 342 through 347 removed outlier: 3.785A pdb=" N LYS E 347 " --> pdb=" O TYR E 343 " (cutoff:3.500A) Processing helix chain 'E' and resid 347 through 354 Processing helix chain 'E' and resid 363 through 379 removed outlier: 4.248A pdb=" N ARG E 368 " --> pdb=" O ASP E 364 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N GLU E 369 " --> pdb=" O VAL E 365 " (cutoff:3.500A) Proline residue: E 375 - end of helix Processing helix chain 'E' and resid 389 through 396 Processing helix chain 'E' and resid 397 through 402 Processing helix chain 'E' and resid 413 through 428 removed outlier: 3.705A pdb=" N LEU E 418 " --> pdb=" O LYS E 414 " (cutoff:3.500A) Processing helix chain 'E' and resid 429 through 432 Processing helix chain 'E' and resid 436 through 448 Processing helix chain 'E' and resid 451 through 459 Processing helix chain 'E' and resid 460 through 473 Processing helix chain 'E' and resid 474 through 476 No H-bonds generated for 'chain 'E' and resid 474 through 476' Processing helix chain 'E' and resid 484 through 490 Processing helix chain 'E' and resid 494 through 508 Processing helix chain 'E' and resid 512 through 528 removed outlier: 3.585A pdb=" N SER E 517 " --> pdb=" O SER E 513 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ARG E 518 " --> pdb=" O THR E 514 " (cutoff:3.500A) Processing helix chain 'E' and resid 548 through 559 removed outlier: 4.352A pdb=" N GLN E 555 " --> pdb=" O LYS E 551 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N SER E 556 " --> pdb=" O SER E 552 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N PHE E 557 " --> pdb=" O ARG E 553 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N MET E 558 " --> pdb=" O ASN E 554 " (cutoff:3.500A) Processing helix chain 'E' and resid 570 through 582 removed outlier: 3.897A pdb=" N LEU E 574 " --> pdb=" O ASP E 570 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N MET E 580 " --> pdb=" O GLN E 576 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU E 581 " --> pdb=" O CYS E 577 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLN E 582 " --> pdb=" O PHE E 578 " (cutoff:3.500A) Processing helix chain 'E' and resid 593 through 598 Processing helix chain 'E' and resid 608 through 620 Processing helix chain 'E' and resid 635 through 652 removed outlier: 3.508A pdb=" N ASP E 652 " --> pdb=" O ILE E 648 " (cutoff:3.500A) Processing helix chain 'E' and resid 669 through 674 Processing helix chain 'E' and resid 675 through 683 removed outlier: 4.104A pdb=" N LEU E 681 " --> pdb=" O ASP E 677 " (cutoff:3.500A) Processing helix chain 'E' and resid 684 through 687 removed outlier: 3.611A pdb=" N ASN E 687 " --> pdb=" O MET E 684 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 684 through 687' Processing helix chain 'E' and resid 690 through 705 removed outlier: 3.750A pdb=" N GLN E 694 " --> pdb=" O ILE E 690 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LYS E 699 " --> pdb=" O LEU E 695 " (cutoff:3.500A) Processing helix chain 'E' and resid 706 through 707 No H-bonds generated for 'chain 'E' and resid 706 through 707' Processing helix chain 'E' and resid 708 through 711 Processing helix chain 'E' and resid 712 through 730 removed outlier: 3.806A pdb=" N LYS E 728 " --> pdb=" O LEU E 724 " (cutoff:3.500A) Processing helix chain 'E' and resid 732 through 750 Processing helix chain 'E' and resid 754 through 756 No H-bonds generated for 'chain 'E' and resid 754 through 756' Processing helix chain 'E' and resid 757 through 766 removed outlier: 3.813A pdb=" N VAL E 764 " --> pdb=" O PRO E 760 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ILE E 765 " --> pdb=" O ILE E 761 " (cutoff:3.500A) Processing helix chain 'E' and resid 773 through 792 removed outlier: 3.822A pdb=" N ALA E 777 " --> pdb=" O SER E 773 " (cutoff:3.500A) Processing helix chain 'E' and resid 794 through 797 removed outlier: 4.208A pdb=" N ARG E 797 " --> pdb=" O GLU E 794 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 794 through 797' Processing helix chain 'E' and resid 798 through 811 Proline residue: E 804 - end of helix removed outlier: 3.543A pdb=" N THR E 809 " --> pdb=" O LEU E 805 " (cutoff:3.500A) Processing helix chain 'E' and resid 819 through 834 removed outlier: 4.010A pdb=" N LEU E 826 " --> pdb=" O ALA E 822 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ALA E 831 " --> pdb=" O GLY E 827 " (cutoff:3.500A) Processing helix chain 'E' and resid 837 through 843 removed outlier: 4.055A pdb=" N LEU E 841 " --> pdb=" O VAL E 837 " (cutoff:3.500A) Processing helix chain 'E' and resid 845 through 857 removed outlier: 3.813A pdb=" N ASN E 852 " --> pdb=" O GLY E 848 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU E 854 " --> pdb=" O LEU E 850 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LYS E 855 " --> pdb=" O ILE E 851 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLU E 857 " --> pdb=" O ILE E 853 " (cutoff:3.500A) Processing helix chain 'E' and resid 859 through 874 Processing helix chain 'E' and resid 907 through 911 removed outlier: 3.676A pdb=" N SER E 911 " --> pdb=" O GLN E 908 " (cutoff:3.500A) Processing helix chain 'E' and resid 916 through 930 removed outlier: 4.229A pdb=" N THR E 920 " --> pdb=" O GLU E 916 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL E 921 " --> pdb=" O TYR E 917 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LEU E 926 " --> pdb=" O VAL E 922 " (cutoff:3.500A) Processing helix chain 'E' and resid 931 through 935 Processing helix chain 'E' and resid 939 through 954 removed outlier: 4.341A pdb=" N ILE E 946 " --> pdb=" O ALA E 942 " (cutoff:3.500A) Processing helix chain 'E' and resid 957 through 959 No H-bonds generated for 'chain 'E' and resid 957 through 959' Processing helix chain 'E' and resid 960 through 974 Proline residue: E 966 - end of helix removed outlier: 3.947A pdb=" N SER E 974 " --> pdb=" O LEU E 970 " (cutoff:3.500A) Processing helix chain 'E' and resid 979 through 994 removed outlier: 3.546A pdb=" N ILE E 993 " --> pdb=" O SER E 989 " (cutoff:3.500A) Processing helix chain 'E' and resid 998 through 1000 No H-bonds generated for 'chain 'E' and resid 998 through 1000' Processing helix chain 'E' and resid 1001 through 1012 Processing helix chain 'E' and resid 1018 through 1034 Processing helix chain 'E' and resid 1036 through 1039 removed outlier: 3.584A pdb=" N ARG E1039 " --> pdb=" O GLU E1036 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1036 through 1039' Processing helix chain 'E' and resid 1040 through 1055 removed outlier: 3.645A pdb=" N THR E1044 " --> pdb=" O PHE E1040 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASP E1055 " --> pdb=" O ILE E1051 " (cutoff:3.500A) Processing helix chain 'E' and resid 1056 through 1073 removed outlier: 4.037A pdb=" N ILE E1061 " --> pdb=" O SER E1057 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N VAL E1062 " --> pdb=" O ASN E1058 " (cutoff:3.500A) Proline residue: E1063 - end of helix removed outlier: 3.907A pdb=" N VAL E1071 " --> pdb=" O LEU E1067 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR E1072 " --> pdb=" O LYS E1068 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE E1073 " --> pdb=" O SER E1069 " (cutoff:3.500A) Processing helix chain 'E' and resid 1074 through 1078 removed outlier: 3.661A pdb=" N LEU E1077 " --> pdb=" O GLY E1074 " (cutoff:3.500A) Processing helix chain 'E' and resid 1083 through 1091 removed outlier: 3.834A pdb=" N ILE E1087 " --> pdb=" O LEU E1083 " (cutoff:3.500A) Processing helix chain 'E' and resid 1099 through 1110 Processing helix chain 'E' and resid 1119 through 1133 removed outlier: 3.603A pdb=" N ARG E1129 " --> pdb=" O GLN E1125 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ASN E1133 " --> pdb=" O ARG E1129 " (cutoff:3.500A) Processing helix chain 'E' and resid 1137 through 1154 removed outlier: 4.003A pdb=" N ALA E1141 " --> pdb=" O GLU E1137 " (cutoff:3.500A) Processing helix chain 'E' and resid 1155 through 1159 removed outlier: 3.613A pdb=" N VAL E1158 " --> pdb=" O THR E1155 " (cutoff:3.500A) Processing helix chain 'E' and resid 1160 through 1172 removed outlier: 3.730A pdb=" N ILE E1164 " --> pdb=" O PHE E1160 " (cutoff:3.500A) Processing helix chain 'E' and resid 1175 through 1187 removed outlier: 4.098A pdb=" N ASN E1183 " --> pdb=" O ASP E1179 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LYS E1184 " --> pdb=" O GLN E1180 " (cutoff:3.500A) Processing helix chain 'E' and resid 1221 through 1230 removed outlier: 4.210A pdb=" N LEU E1225 " --> pdb=" O ASN E1221 " (cutoff:3.500A) Processing helix chain 'E' and resid 1236 through 1249 removed outlier: 5.487A pdb=" N GLU E1242 " --> pdb=" O GLU E1238 " (cutoff:3.500A) Processing helix chain 'E' and resid 1257 through 1262 Processing helix chain 'E' and resid 1263 through 1270 Processing helix chain 'E' and resid 1272 through 1289 removed outlier: 4.517A pdb=" N GLU E1276 " --> pdb=" O PRO E1272 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N LEU E1277 " --> pdb=" O LEU E1273 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ASN E1279 " --> pdb=" O ARG E1275 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N ALA E1280 " --> pdb=" O GLU E1276 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU E1288 " --> pdb=" O SER E1284 " (cutoff:3.500A) Processing helix chain 'E' and resid 1290 through 1307 removed outlier: 3.854A pdb=" N ASP E1296 " --> pdb=" O SER E1292 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LYS E1303 " --> pdb=" O GLN E1299 " (cutoff:3.500A) Processing helix chain 'E' and resid 1311 through 1329 removed outlier: 4.034A pdb=" N TYR E1315 " --> pdb=" O PRO E1311 " (cutoff:3.500A) Processing helix chain 'E' and resid 1335 through 1346 removed outlier: 4.178A pdb=" N LYS E1341 " --> pdb=" O HIS E1337 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N TYR E1342 " --> pdb=" O THR E1338 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ALA E1343 " --> pdb=" O LEU E1339 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLN E1344 " --> pdb=" O GLY E1340 " (cutoff:3.500A) Processing helix chain 'E' and resid 1348 through 1363 removed outlier: 3.780A pdb=" N HIS E1354 " --> pdb=" O ALA E1350 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL E1358 " --> pdb=" O HIS E1354 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N GLU E1359 " --> pdb=" O TYR E1355 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLU E1362 " --> pdb=" O VAL E1358 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLU E1363 " --> pdb=" O GLU E1359 " (cutoff:3.500A) Processing helix chain 'E' and resid 1365 through 1380 removed outlier: 3.661A pdb=" N GLN E1378 " --> pdb=" O SER E1374 " (cutoff:3.500A) Processing helix chain 'E' and resid 1381 through 1394 Processing helix chain 'E' and resid 1401 through 1408 removed outlier: 4.159A pdb=" N TYR E1405 " --> pdb=" O LYS E1401 " (cutoff:3.500A) Processing helix chain 'E' and resid 1410 through 1425 Processing helix chain 'E' and resid 1428 through 1442 removed outlier: 3.906A pdb=" N GLY E1434 " --> pdb=" O GLU E1430 " (cutoff:3.500A) Processing helix chain 'E' and resid 1445 through 1453 Processing helix chain 'E' and resid 1460 through 1479 Proline residue: E1469 - end of helix Processing helix chain 'E' and resid 1481 through 1490 removed outlier: 3.657A pdb=" N ALA E1485 " --> pdb=" O TRP E1481 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N GLN E1486 " --> pdb=" O ASP E1482 " (cutoff:3.500A) Processing helix chain 'E' and resid 1495 through 1509 Processing helix chain 'E' and resid 1514 through 1533 removed outlier: 3.897A pdb=" N VAL E1527 " --> pdb=" O ARG E1523 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N THR E1528 " --> pdb=" O ASP E1524 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N GLU E1529 " --> pdb=" O LEU E1525 " (cutoff:3.500A) Processing helix chain 'E' and resid 1537 through 1560 removed outlier: 5.135A pdb=" N ASN E1543 " --> pdb=" O ASN E1539 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N VAL E1544 " --> pdb=" O ARG E1540 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLU E1555 " --> pdb=" O ILE E1551 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLU E1556 " --> pdb=" O ALA E1552 " (cutoff:3.500A) Processing helix chain 'E' and resid 1569 through 1584 removed outlier: 3.902A pdb=" N ARG E1574 " --> pdb=" O ARG E1570 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N GLU E1575 " --> pdb=" O LEU E1571 " (cutoff:3.500A) removed outlier: 5.268A pdb=" N THR E1576 " --> pdb=" O THR E1572 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N TRP E1577 " --> pdb=" O MET E1573 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ASN E1578 " --> pdb=" O ARG E1574 " (cutoff:3.500A) Processing helix chain 'E' and resid 1587 through 1600 Processing helix chain 'E' and resid 1607 through 1622 removed outlier: 3.994A pdb=" N ARG E1611 " --> pdb=" O ASP E1607 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE E1612 " --> pdb=" O ALA E1608 " (cutoff:3.500A) removed outlier: 5.293A pdb=" N LYS E1613 " --> pdb=" O GLN E1609 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU E1617 " --> pdb=" O LYS E1613 " (cutoff:3.500A) Processing helix chain 'E' and resid 1624 through 1636 removed outlier: 4.197A pdb=" N THR E1633 " --> pdb=" O LYS E1629 " (cutoff:3.500A) Processing helix chain 'E' and resid 1650 through 1665 removed outlier: 3.905A pdb=" N GLN E1657 " --> pdb=" O VAL E1653 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TRP E1662 " --> pdb=" O LEU E1658 " (cutoff:3.500A) Processing helix chain 'E' and resid 1667 through 1686 removed outlier: 4.535A pdb=" N LYS E1672 " --> pdb=" O ASP E1668 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN E1673 " --> pdb=" O GLU E1669 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE E1675 " --> pdb=" O LEU E1671 " (cutoff:3.500A) Processing helix chain 'E' and resid 1705 through 1730 removed outlier: 4.842A pdb=" N TYR E1711 " --> pdb=" O HIS E1707 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL E1727 " --> pdb=" O GLY E1723 " (cutoff:3.500A) Processing helix chain 'E' and resid 1736 through 1752 removed outlier: 3.604A pdb=" N SER E1744 " --> pdb=" O SER E1740 " (cutoff:3.500A) Processing helix chain 'E' and resid 1756 through 1776 Processing helix chain 'E' and resid 1815 through 1836 removed outlier: 4.181A pdb=" N ARG E1819 " --> pdb=" O ASN E1815 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE E1822 " --> pdb=" O HIS E1818 " (cutoff:3.500A) Proline residue: E1823 - end of helix Processing helix chain 'E' and resid 1839 through 1853 Processing helix chain 'E' and resid 1856 through 1870 Processing helix chain 'E' and resid 1873 through 1877 removed outlier: 3.966A pdb=" N LEU E1876 " --> pdb=" O GLY E1873 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLU E1877 " --> pdb=" O THR E1874 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1873 through 1877' Processing helix chain 'E' and resid 1878 through 1883 Processing helix chain 'E' and resid 1891 through 1906 removed outlier: 4.531A pdb=" N ARG E1895 " --> pdb=" O GLN E1891 " (cutoff:3.500A) Processing helix chain 'E' and resid 1907 through 1911 removed outlier: 6.268A pdb=" N GLN E1910 " --> pdb=" O ALA E1907 " (cutoff:3.500A) Processing helix chain 'E' and resid 1912 through 1921 removed outlier: 3.736A pdb=" N LEU E1916 " --> pdb=" O LEU E1912 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N MET E1917 " --> pdb=" O VAL E1913 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N VAL E1918 " --> pdb=" O TYR E1914 " (cutoff:3.500A) Processing helix chain 'E' and resid 1924 through 1942 removed outlier: 3.648A pdb=" N GLN E1928 " --> pdb=" O SER E1924 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS E1929 " --> pdb=" O LEU E1925 " (cutoff:3.500A) Processing helix chain 'E' and resid 1942 through 1961 removed outlier: 4.266A pdb=" N VAL E1946 " --> pdb=" O SER E1942 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N GLN E1948 " --> pdb=" O VAL E1944 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N VAL E1961 " --> pdb=" O ILE E1957 " (cutoff:3.500A) Processing helix chain 'E' and resid 1962 through 1981 removed outlier: 3.647A pdb=" N GLN E1966 " --> pdb=" O LEU E1962 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TRP E1967 " --> pdb=" O TRP E1963 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP E1973 " --> pdb=" O GLU E1969 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA E1974 " --> pdb=" O GLY E1970 " (cutoff:3.500A) Processing helix chain 'E' and resid 1983 through 1998 Proline residue: E1993 - end of helix removed outlier: 3.893A pdb=" N LEU E1998 " --> pdb=" O LEU E1994 " (cutoff:3.500A) Processing helix chain 'E' and resid 2004 through 2012 removed outlier: 3.644A pdb=" N ASN E2012 " --> pdb=" O ILE E2008 " (cutoff:3.500A) Processing helix chain 'E' and resid 2014 through 2032 removed outlier: 3.895A pdb=" N LEU E2018 " --> pdb=" O PHE E2014 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLU E2023 " --> pdb=" O ASN E2019 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N TRP E2024 " --> pdb=" O ASP E2020 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU E2025 " --> pdb=" O ALA E2021 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS E2030 " --> pdb=" O MET E2026 " (cutoff:3.500A) Processing helix chain 'E' and resid 2033 through 2036 removed outlier: 3.564A pdb=" N ASN E2036 " --> pdb=" O ASP E2033 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2033 through 2036' Processing helix chain 'E' and resid 2037 through 2055 Processing helix chain 'E' and resid 2056 through 2058 No H-bonds generated for 'chain 'E' and resid 2056 through 2058' Processing helix chain 'E' and resid 2062 through 2067 Processing helix chain 'E' and resid 2068 through 2072 removed outlier: 3.643A pdb=" N LEU E2071 " --> pdb=" O PRO E2068 " (cutoff:3.500A) Processing helix chain 'E' and resid 2133 through 2153 removed outlier: 3.928A pdb=" N ASP E2153 " --> pdb=" O LEU E2149 " (cutoff:3.500A) Processing helix chain 'E' and resid 2156 through 2160 Processing helix chain 'E' and resid 2187 through 2198 Processing helix chain 'E' and resid 2203 through 2210 Processing helix chain 'E' and resid 2221 through 2235 removed outlier: 3.569A pdb=" N ALA E2231 " --> pdb=" O VAL E2227 " (cutoff:3.500A) Processing helix chain 'E' and resid 2238 through 2247 Processing helix chain 'E' and resid 2250 through 2276 removed outlier: 5.099A pdb=" N GLU E2256 " --> pdb=" O GLU E2252 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N THR E2259 " --> pdb=" O LEU E2255 " (cutoff:3.500A) Processing helix chain 'E' and resid 2321 through 2328 Processing helix chain 'E' and resid 2335 through 2350 Processing helix chain 'E' and resid 2351 through 2364 removed outlier: 4.000A pdb=" N ILE E2358 " --> pdb=" O SER E2354 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU E2359 " --> pdb=" O LEU E2355 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU E2360 " --> pdb=" O MET E2356 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N PHE E2362 " --> pdb=" O ILE E2358 " (cutoff:3.500A) Processing helix chain 'E' and resid 2414 through 2435 Processing helix chain 'E' and resid 2445 through 2458 removed outlier: 3.707A pdb=" N GLN E2449 " --> pdb=" O ASP E2445 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N VAL E2450 " --> pdb=" O VAL E2446 " (cutoff:3.500A) Processing helix chain 'E' and resid 2459 through 2464 removed outlier: 3.753A pdb=" N LEU E2463 " --> pdb=" O SER E2459 " (cutoff:3.500A) Processing helix chain 'F' and resid 86 through 94 Processing helix chain 'F' and resid 96 through 98 No H-bonds generated for 'chain 'F' and resid 96 through 98' Processing helix chain 'F' and resid 99 through 116 Processing helix chain 'F' and resid 122 through 139 Processing helix chain 'F' and resid 147 through 158 removed outlier: 3.876A pdb=" N ILE F 151 " --> pdb=" O LYS F 147 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 170 removed outlier: 3.528A pdb=" N ASN F 169 " --> pdb=" O GLU F 165 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLN F 170 " --> pdb=" O GLU F 166 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 165 through 170' Processing helix chain 'F' and resid 170 through 182 Processing helix chain 'F' and resid 189 through 202 removed outlier: 4.079A pdb=" N THR F 196 " --> pdb=" O LEU F 192 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N VAL F 202 " --> pdb=" O GLY F 198 " (cutoff:3.500A) Processing helix chain 'F' and resid 208 through 224 Processing helix chain 'F' and resid 232 through 237 Processing helix chain 'F' and resid 238 through 254 Processing helix chain 'F' and resid 254 through 259 removed outlier: 3.645A pdb=" N LEU F 258 " --> pdb=" O SER F 254 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 271 removed outlier: 4.100A pdb=" N VAL F 271 " --> pdb=" O ASP F 267 " (cutoff:3.500A) Processing helix chain 'F' and resid 272 through 274 No H-bonds generated for 'chain 'F' and resid 272 through 274' Processing helix chain 'F' and resid 277 through 299 removed outlier: 4.363A pdb=" N ARG F 281 " --> pdb=" O LYS F 277 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 308 Processing helix chain 'F' and resid 308 through 320 removed outlier: 3.606A pdb=" N LEU F 320 " --> pdb=" O HIS F 316 " (cutoff:3.500A) Processing helix chain 'F' and resid 322 through 334 removed outlier: 3.926A pdb=" N HIS F 327 " --> pdb=" O ASN F 323 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU F 330 " --> pdb=" O VAL F 326 " (cutoff:3.500A) Processing helix chain 'F' and resid 342 through 347 removed outlier: 3.817A pdb=" N LYS F 347 " --> pdb=" O TYR F 343 " (cutoff:3.500A) Processing helix chain 'F' and resid 347 through 354 Processing helix chain 'F' and resid 363 through 379 removed outlier: 4.333A pdb=" N ARG F 368 " --> pdb=" O ASP F 364 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N GLU F 369 " --> pdb=" O VAL F 365 " (cutoff:3.500A) Proline residue: F 375 - end of helix Processing helix chain 'F' and resid 389 through 397 Processing helix chain 'F' and resid 398 through 402 removed outlier: 3.644A pdb=" N LEU F 401 " --> pdb=" O LEU F 398 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS F 402 " --> pdb=" O ARG F 399 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 398 through 402' Processing helix chain 'F' and resid 413 through 428 removed outlier: 3.643A pdb=" N LEU F 418 " --> pdb=" O LYS F 414 " (cutoff:3.500A) Processing helix chain 'F' and resid 436 through 447 Processing helix chain 'F' and resid 451 through 459 Processing helix chain 'F' and resid 460 through 473 Processing helix chain 'F' and resid 474 through 476 No H-bonds generated for 'chain 'F' and resid 474 through 476' Processing helix chain 'F' and resid 484 through 490 Processing helix chain 'F' and resid 494 through 508 Processing helix chain 'F' and resid 512 through 528 removed outlier: 3.891A pdb=" N ARG F 518 " --> pdb=" O THR F 514 " (cutoff:3.500A) Processing helix chain 'F' and resid 548 through 561 removed outlier: 4.986A pdb=" N GLN F 555 " --> pdb=" O LYS F 551 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N SER F 556 " --> pdb=" O SER F 552 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N PHE F 557 " --> pdb=" O ARG F 553 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N MET F 558 " --> pdb=" O ASN F 554 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LYS F 560 " --> pdb=" O SER F 556 " (cutoff:3.500A) Processing helix chain 'F' and resid 570 through 582 removed outlier: 3.913A pdb=" N LEU F 574 " --> pdb=" O ASP F 570 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N MET F 580 " --> pdb=" O GLN F 576 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LEU F 581 " --> pdb=" O CYS F 577 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLN F 582 " --> pdb=" O PHE F 578 " (cutoff:3.500A) Processing helix chain 'F' and resid 593 through 598 Processing helix chain 'F' and resid 608 through 620 Processing helix chain 'F' and resid 635 through 652 Processing helix chain 'F' and resid 666 through 668 No H-bonds generated for 'chain 'F' and resid 666 through 668' Processing helix chain 'F' and resid 669 through 674 Processing helix chain 'F' and resid 675 through 683 removed outlier: 4.193A pdb=" N LEU F 681 " --> pdb=" O ASP F 677 " (cutoff:3.500A) Processing helix chain 'F' and resid 690 through 705 removed outlier: 3.788A pdb=" N GLN F 694 " --> pdb=" O ILE F 690 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ILE F 698 " --> pdb=" O GLN F 694 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS F 699 " --> pdb=" O LEU F 695 " (cutoff:3.500A) Processing helix chain 'F' and resid 706 through 707 No H-bonds generated for 'chain 'F' and resid 706 through 707' Processing helix chain 'F' and resid 708 through 711 Processing helix chain 'F' and resid 712 through 730 Processing helix chain 'F' and resid 732 through 750 Processing helix chain 'F' and resid 754 through 756 No H-bonds generated for 'chain 'F' and resid 754 through 756' Processing helix chain 'F' and resid 757 through 766 removed outlier: 3.832A pdb=" N VAL F 764 " --> pdb=" O PRO F 760 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ILE F 765 " --> pdb=" O ILE F 761 " (cutoff:3.500A) Processing helix chain 'F' and resid 774 through 792 Processing helix chain 'F' and resid 794 through 797 removed outlier: 4.110A pdb=" N ARG F 797 " --> pdb=" O GLU F 794 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 794 through 797' Processing helix chain 'F' and resid 798 through 811 Proline residue: F 804 - end of helix Processing helix chain 'F' and resid 819 through 834 removed outlier: 3.692A pdb=" N LEU F 826 " --> pdb=" O ALA F 822 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY F 834 " --> pdb=" O ALA F 830 " (cutoff:3.500A) Processing helix chain 'F' and resid 837 through 843 removed outlier: 3.786A pdb=" N LEU F 841 " --> pdb=" O VAL F 837 " (cutoff:3.500A) Processing helix chain 'F' and resid 845 through 857 removed outlier: 4.028A pdb=" N ASN F 852 " --> pdb=" O GLY F 848 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N LEU F 854 " --> pdb=" O LEU F 850 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N LYS F 855 " --> pdb=" O ILE F 851 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N GLU F 857 " --> pdb=" O ILE F 853 " (cutoff:3.500A) Processing helix chain 'F' and resid 859 through 873 removed outlier: 4.050A pdb=" N VAL F 867 " --> pdb=" O ARG F 863 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ARG F 868 " --> pdb=" O ARG F 864 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU F 869 " --> pdb=" O GLY F 865 " (cutoff:3.500A) Processing helix chain 'F' and resid 906 through 911 removed outlier: 4.022A pdb=" N GLY F 909 " --> pdb=" O LEU F 906 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N SER F 911 " --> pdb=" O GLN F 908 " (cutoff:3.500A) Processing helix chain 'F' and resid 916 through 928 removed outlier: 4.224A pdb=" N THR F 920 " --> pdb=" O GLU F 916 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL F 921 " --> pdb=" O TYR F 917 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N LEU F 926 " --> pdb=" O VAL F 922 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS F 928 " --> pdb=" O HIS F 924 " (cutoff:3.500A) Processing helix chain 'F' and resid 931 through 935 Processing helix chain 'F' and resid 939 through 954 removed outlier: 4.058A pdb=" N ILE F 946 " --> pdb=" O ALA F 942 " (cutoff:3.500A) Processing helix chain 'F' and resid 957 through 959 No H-bonds generated for 'chain 'F' and resid 957 through 959' Processing helix chain 'F' and resid 960 through 974 removed outlier: 3.901A pdb=" N ILE F 965 " --> pdb=" O LEU F 961 " (cutoff:3.500A) Proline residue: F 966 - end of helix removed outlier: 3.832A pdb=" N LEU F 970 " --> pdb=" O PRO F 966 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL F 971 " --> pdb=" O GLY F 967 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER F 974 " --> pdb=" O LEU F 970 " (cutoff:3.500A) Processing helix chain 'F' and resid 979 through 994 removed outlier: 3.596A pdb=" N ILE F 993 " --> pdb=" O SER F 989 " (cutoff:3.500A) Processing helix chain 'F' and resid 998 through 1000 No H-bonds generated for 'chain 'F' and resid 998 through 1000' Processing helix chain 'F' and resid 1001 through 1012 Processing helix chain 'F' and resid 1018 through 1034 Processing helix chain 'F' and resid 1036 through 1039 removed outlier: 3.780A pdb=" N ARG F1039 " --> pdb=" O GLU F1036 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 1036 through 1039' Processing helix chain 'F' and resid 1040 through 1055 removed outlier: 3.816A pdb=" N THR F1044 " --> pdb=" O PHE F1040 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASP F1055 " --> pdb=" O ILE F1051 " (cutoff:3.500A) Processing helix chain 'F' and resid 1056 through 1071 removed outlier: 4.038A pdb=" N ILE F1061 " --> pdb=" O SER F1057 " (cutoff:3.500A) removed outlier: 5.870A pdb=" N VAL F1062 " --> pdb=" O ASN F1058 " (cutoff:3.500A) Proline residue: F1063 - end of helix removed outlier: 3.748A pdb=" N VAL F1071 " --> pdb=" O LEU F1067 " (cutoff:3.500A) Processing helix chain 'F' and resid 1072 through 1078 Proline residue: F1075 - end of helix removed outlier: 3.506A pdb=" N GLU F1078 " --> pdb=" O PRO F1075 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 1072 through 1078' Processing helix chain 'F' and resid 1083 through 1091 removed outlier: 3.788A pdb=" N ILE F1087 " --> pdb=" O LEU F1083 " (cutoff:3.500A) Processing helix chain 'F' and resid 1099 through 1112 Processing helix chain 'F' and resid 1119 through 1133 removed outlier: 3.963A pdb=" N ARG F1129 " --> pdb=" O GLN F1125 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ILE F1130 " --> pdb=" O ALA F1126 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ASN F1133 " --> pdb=" O ARG F1129 " (cutoff:3.500A) Processing helix chain 'F' and resid 1137 through 1154 removed outlier: 4.140A pdb=" N ALA F1141 " --> pdb=" O GLU F1137 " (cutoff:3.500A) Processing helix chain 'F' and resid 1155 through 1159 removed outlier: 3.871A pdb=" N VAL F1158 " --> pdb=" O THR F1155 " (cutoff:3.500A) Processing helix chain 'F' and resid 1160 through 1172 removed outlier: 3.770A pdb=" N ILE F1164 " --> pdb=" O PHE F1160 " (cutoff:3.500A) Processing helix chain 'F' and resid 1175 through 1187 removed outlier: 3.897A pdb=" N ASN F1187 " --> pdb=" O ASN F1183 " (cutoff:3.500A) Processing helix chain 'F' and resid 1222 through 1230 Processing helix chain 'F' and resid 1236 through 1249 removed outlier: 5.402A pdb=" N GLU F1242 " --> pdb=" O GLU F1238 " (cutoff:3.500A) Processing helix chain 'F' and resid 1257 through 1263 removed outlier: 3.906A pdb=" N CYS F1263 " --> pdb=" O CYS F1259 " (cutoff:3.500A) Processing helix chain 'F' and resid 1263 through 1270 Processing helix chain 'F' and resid 1272 through 1287 removed outlier: 4.102A pdb=" N GLU F1276 " --> pdb=" O PRO F1272 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N ASN F1279 " --> pdb=" O ARG F1275 " (cutoff:3.500A) removed outlier: 5.284A pdb=" N ALA F1280 " --> pdb=" O GLU F1276 " (cutoff:3.500A) Processing helix chain 'F' and resid 1290 through 1307 removed outlier: 3.819A pdb=" N ASP F1296 " --> pdb=" O SER F1292 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LYS F1303 " --> pdb=" O GLN F1299 " (cutoff:3.500A) Processing helix chain 'F' and resid 1311 through 1329 removed outlier: 4.068A pdb=" N TYR F1315 " --> pdb=" O PRO F1311 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASP F1328 " --> pdb=" O PHE F1324 " (cutoff:3.500A) Processing helix chain 'F' and resid 1335 through 1347 removed outlier: 3.787A pdb=" N LYS F1341 " --> pdb=" O HIS F1337 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN F1344 " --> pdb=" O GLY F1340 " (cutoff:3.500A) Processing helix chain 'F' and resid 1348 through 1363 removed outlier: 3.741A pdb=" N HIS F1354 " --> pdb=" O ALA F1350 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N VAL F1358 " --> pdb=" O HIS F1354 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N GLU F1359 " --> pdb=" O TYR F1355 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE F1360 " --> pdb=" O LYS F1356 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLU F1362 " --> pdb=" O VAL F1358 " (cutoff:3.500A) Processing helix chain 'F' and resid 1365 through 1380 removed outlier: 3.650A pdb=" N ASN F1377 " --> pdb=" O ILE F1373 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLN F1378 " --> pdb=" O SER F1374 " (cutoff:3.500A) Processing helix chain 'F' and resid 1381 through 1395 Processing helix chain 'F' and resid 1401 through 1409 removed outlier: 4.230A pdb=" N TYR F1405 " --> pdb=" O LYS F1401 " (cutoff:3.500A) Processing helix chain 'F' and resid 1410 through 1425 removed outlier: 3.593A pdb=" N ASN F1419 " --> pdb=" O LEU F1415 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU F1420 " --> pdb=" O ALA F1416 " (cutoff:3.500A) Processing helix chain 'F' and resid 1428 through 1442 removed outlier: 3.834A pdb=" N MET F1432 " --> pdb=" O SER F1428 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N MET F1433 " --> pdb=" O VAL F1429 " (cutoff:3.500A) Processing helix chain 'F' and resid 1445 through 1453 Processing helix chain 'F' and resid 1460 through 1479 Proline residue: F1469 - end of helix Processing helix chain 'F' and resid 1481 through 1490 removed outlier: 3.633A pdb=" N ALA F1485 " --> pdb=" O TRP F1481 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLN F1486 " --> pdb=" O ASP F1482 " (cutoff:3.500A) Processing helix chain 'F' and resid 1495 through 1509 Processing helix chain 'F' and resid 1514 through 1533 removed outlier: 4.374A pdb=" N THR F1528 " --> pdb=" O ASP F1524 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLU F1529 " --> pdb=" O LEU F1525 " (cutoff:3.500A) Processing helix chain 'F' and resid 1537 through 1551 removed outlier: 5.028A pdb=" N ASN F1543 " --> pdb=" O ASN F1539 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N VAL F1544 " --> pdb=" O ARG F1540 " (cutoff:3.500A) Processing helix chain 'F' and resid 1552 through 1560 removed outlier: 4.559A pdb=" N GLU F1556 " --> pdb=" O ALA F1552 " (cutoff:3.500A) Processing helix chain 'F' and resid 1573 through 1584 Processing helix chain 'F' and resid 1587 through 1600 Processing helix chain 'F' and resid 1607 through 1622 removed outlier: 3.835A pdb=" N ARG F1611 " --> pdb=" O ASP F1607 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ILE F1612 " --> pdb=" O ALA F1608 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N LYS F1613 " --> pdb=" O GLN F1609 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LEU F1617 " --> pdb=" O LYS F1613 " (cutoff:3.500A) Processing helix chain 'F' and resid 1624 through 1636 removed outlier: 3.956A pdb=" N THR F1633 " --> pdb=" O LYS F1629 " (cutoff:3.500A) Processing helix chain 'F' and resid 1650 through 1665 removed outlier: 3.708A pdb=" N GLN F1657 " --> pdb=" O VAL F1653 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLY F1665 " --> pdb=" O LEU F1661 " (cutoff:3.500A) Processing helix chain 'F' and resid 1667 through 1686 removed outlier: 3.770A pdb=" N LYS F1672 " --> pdb=" O ASP F1668 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ILE F1675 " --> pdb=" O LEU F1671 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ASN F1676 " --> pdb=" O LYS F1672 " (cutoff:3.500A) Processing helix chain 'F' and resid 1705 through 1730 removed outlier: 4.266A pdb=" N ASP F1710 " --> pdb=" O ARG F1706 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N TYR F1711 " --> pdb=" O HIS F1707 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N GLY F1723 " --> pdb=" O PHE F1719 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLU F1724 " --> pdb=" O LEU F1720 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N TRP F1725 " --> pdb=" O LYS F1721 " (cutoff:3.500A) Processing helix chain 'F' and resid 1736 through 1752 Processing helix chain 'F' and resid 1756 through 1776 removed outlier: 3.957A pdb=" N TRP F1762 " --> pdb=" O ALA F1758 " (cutoff:3.500A) Processing helix chain 'F' and resid 1816 through 1836 removed outlier: 3.581A pdb=" N ILE F1822 " --> pdb=" O HIS F1818 " (cutoff:3.500A) Proline residue: F1823 - end of helix Processing helix chain 'F' and resid 1839 through 1853 Processing helix chain 'F' and resid 1856 through 1870 Processing helix chain 'F' and resid 1872 through 1876 removed outlier: 3.622A pdb=" N TRP F1875 " --> pdb=" O ILE F1872 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU F1876 " --> pdb=" O GLY F1873 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 1872 through 1876' Processing helix chain 'F' and resid 1878 through 1883 Processing helix chain 'F' and resid 1891 through 1905 Processing helix chain 'F' and resid 1906 through 1907 No H-bonds generated for 'chain 'F' and resid 1906 through 1907' Processing helix chain 'F' and resid 1908 through 1911 Processing helix chain 'F' and resid 1912 through 1921 removed outlier: 3.680A pdb=" N LEU F1916 " --> pdb=" O LEU F1912 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N MET F1917 " --> pdb=" O VAL F1913 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL F1918 " --> pdb=" O TYR F1914 " (cutoff:3.500A) Processing helix chain 'F' and resid 1924 through 1942 removed outlier: 3.839A pdb=" N GLN F1928 " --> pdb=" O SER F1924 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS F1929 " --> pdb=" O LEU F1925 " (cutoff:3.500A) Processing helix chain 'F' and resid 1942 through 1961 removed outlier: 4.319A pdb=" N VAL F1946 " --> pdb=" O SER F1942 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLN F1948 " --> pdb=" O VAL F1944 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ARG F1958 " --> pdb=" O HIS F1954 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N VAL F1961 " --> pdb=" O ILE F1957 " (cutoff:3.500A) Processing helix chain 'F' and resid 1962 through 1981 removed outlier: 3.748A pdb=" N ASP F1973 " --> pdb=" O GLU F1969 " (cutoff:3.500A) Processing helix chain 'F' and resid 1983 through 1998 Proline residue: F1993 - end of helix removed outlier: 4.004A pdb=" N LEU F1998 " --> pdb=" O LEU F1994 " (cutoff:3.500A) Processing helix chain 'F' and resid 2004 through 2032 removed outlier: 3.620A pdb=" N ASN F2012 " --> pdb=" O ILE F2008 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SER F2013 " --> pdb=" O SER F2009 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY F2015 " --> pdb=" O GLN F2011 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N ARG F2016 " --> pdb=" O ASN F2012 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N ASP F2017 " --> pdb=" O SER F2013 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU F2018 " --> pdb=" O PHE F2014 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLU F2023 " --> pdb=" O ASN F2019 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N TRP F2024 " --> pdb=" O ASP F2020 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU F2025 " --> pdb=" O ALA F2021 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LYS F2030 " --> pdb=" O MET F2026 " (cutoff:3.500A) Processing helix chain 'F' and resid 2033 through 2036 Processing helix chain 'F' and resid 2037 through 2055 Processing helix chain 'F' and resid 2056 through 2058 No H-bonds generated for 'chain 'F' and resid 2056 through 2058' Processing helix chain 'F' and resid 2062 through 2067 Processing helix chain 'F' and resid 2068 through 2073 removed outlier: 4.196A pdb=" N SER F2072 " --> pdb=" O PRO F2068 " (cutoff:3.500A) Processing helix chain 'F' and resid 2133 through 2153 removed outlier: 3.891A pdb=" N GLN F2141 " --> pdb=" O SER F2137 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU F2142 " --> pdb=" O LEU F2138 " (cutoff:3.500A) Processing helix chain 'F' and resid 2156 through 2160 Processing helix chain 'F' and resid 2187 through 2198 Processing helix chain 'F' and resid 2203 through 2213 removed outlier: 3.740A pdb=" N MET F2209 " --> pdb=" O GLU F2205 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N MET F2212 " --> pdb=" O VAL F2208 " (cutoff:3.500A) Processing helix chain 'F' and resid 2220 through 2234 Processing helix chain 'F' and resid 2238 through 2247 Processing helix chain 'F' and resid 2250 through 2276 removed outlier: 4.955A pdb=" N GLU F2256 " --> pdb=" O GLU F2252 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N THR F2259 " --> pdb=" O LEU F2255 " (cutoff:3.500A) Processing helix chain 'F' and resid 2321 through 2328 Processing helix chain 'F' and resid 2335 through 2351 removed outlier: 3.661A pdb=" N ASN F2351 " --> pdb=" O VAL F2347 " (cutoff:3.500A) Processing helix chain 'F' and resid 2351 through 2364 removed outlier: 3.594A pdb=" N LEU F2355 " --> pdb=" O ASN F2351 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N MET F2356 " --> pdb=" O LYS F2352 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N PHE F2362 " --> pdb=" O ILE F2358 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N PHE F2364 " --> pdb=" O GLU F2360 " (cutoff:3.500A) Processing helix chain 'F' and resid 2414 through 2435 removed outlier: 4.321A pdb=" N ALA F2420 " --> pdb=" O ALA F2416 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N ARG F2421 " --> pdb=" O ILE F2417 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA F2422 " --> pdb=" O ARG F2418 " (cutoff:3.500A) Processing helix chain 'F' and resid 2445 through 2459 removed outlier: 3.698A pdb=" N GLN F2449 " --> pdb=" O ASP F2445 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL F2450 " --> pdb=" O VAL F2446 " (cutoff:3.500A) Processing helix chain 'F' and resid 2459 through 2465 removed outlier: 3.570A pdb=" N LEU F2463 " --> pdb=" O SER F2459 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN F2465 " --> pdb=" O GLU F2461 " (cutoff:3.500A) Processing helix chain 'G' and resid 55 through 61 Processing helix chain 'G' and resid 127 through 138 removed outlier: 3.775A pdb=" N THR G 138 " --> pdb=" O ALA G 134 " (cutoff:3.500A) Processing helix chain 'G' and resid 152 through 165 removed outlier: 3.824A pdb=" N ARG G 158 " --> pdb=" O GLU G 154 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N CYS G 160 " --> pdb=" O VAL G 156 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N LEU G 163 " --> pdb=" O PHE G 159 " (cutoff:3.500A) Processing helix chain 'G' and resid 205 through 212 Processing helix chain 'G' and resid 226 through 243 Processing helix chain 'G' and resid 255 through 259 Processing helix chain 'G' and resid 283 through 291 Processing helix chain 'G' and resid 291 through 304 removed outlier: 3.821A pdb=" N ILE G 295 " --> pdb=" O CYS G 291 " (cutoff:3.500A) Processing helix chain 'G' and resid 349 through 370 removed outlier: 3.652A pdb=" N ALA G 366 " --> pdb=" O THR G 362 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N THR G 368 " --> pdb=" O THR G 364 " (cutoff:3.500A) Processing helix chain 'G' and resid 371 through 380 Processing helix chain 'G' and resid 382 through 399 removed outlier: 3.945A pdb=" N LEU G 394 " --> pdb=" O ARG G 390 " (cutoff:3.500A) Processing helix chain 'G' and resid 400 through 403 Processing helix chain 'G' and resid 413 through 417 removed outlier: 3.920A pdb=" N THR G 417 " --> pdb=" O ASP G 414 " (cutoff:3.500A) Processing helix chain 'G' and resid 421 through 440 Processing helix chain 'G' and resid 528 through 543 removed outlier: 3.896A pdb=" N LYS G 542 " --> pdb=" O GLU G 538 " (cutoff:3.500A) Processing helix chain 'G' and resid 553 through 561 removed outlier: 3.895A pdb=" N LEU G 561 " --> pdb=" O VAL G 557 " (cutoff:3.500A) Processing helix chain 'G' and resid 566 through 579 Processing helix chain 'G' and resid 583 through 592 Processing helix chain 'G' and resid 593 through 600 Processing helix chain 'G' and resid 601 through 603 No H-bonds generated for 'chain 'G' and resid 601 through 603' Processing helix chain 'G' and resid 608 through 623 removed outlier: 3.951A pdb=" N VAL G 613 " --> pdb=" O LYS G 609 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N PHE G 614 " --> pdb=" O PRO G 610 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ILE G 615 " --> pdb=" O ILE G 611 " (cutoff:3.500A) Processing helix chain 'G' and resid 628 through 632 removed outlier: 3.959A pdb=" N LEU G 631 " --> pdb=" O GLN G 628 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ILE G 632 " --> pdb=" O SER G 629 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 628 through 632' Processing helix chain 'G' and resid 637 through 645 Processing helix chain 'G' and resid 709 through 725 Processing helix chain 'G' and resid 727 through 735 Processing helix chain 'G' and resid 736 through 749 Processing helix chain 'G' and resid 752 through 768 removed outlier: 4.215A pdb=" N VAL G 760 " --> pdb=" O ARG G 756 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE G 761 " --> pdb=" O GLN G 757 " (cutoff:3.500A) Processing helix chain 'G' and resid 770 through 781 Processing helix chain 'G' and resid 783 through 790 Processing helix chain 'G' and resid 794 through 807 removed outlier: 3.648A pdb=" N ARG G 798 " --> pdb=" O VAL G 794 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N HIS G 807 " --> pdb=" O PHE G 803 " (cutoff:3.500A) Processing helix chain 'G' and resid 813 through 843 Processing helix chain 'G' and resid 853 through 880 removed outlier: 3.659A pdb=" N LYS G 866 " --> pdb=" O MET G 862 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN G 867 " --> pdb=" O LYS G 863 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL G 880 " --> pdb=" O ASN G 876 " (cutoff:3.500A) Processing helix chain 'G' and resid 883 through 898 removed outlier: 3.530A pdb=" N GLN G 889 " --> pdb=" O LYS G 885 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE G 891 " --> pdb=" O LYS G 887 " (cutoff:3.500A) Processing helix chain 'G' and resid 899 through 902 removed outlier: 4.162A pdb=" N ASN G 902 " --> pdb=" O PRO G 899 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 899 through 902' Processing helix chain 'G' and resid 905 through 923 removed outlier: 3.542A pdb=" N ARG G 909 " --> pdb=" O SER G 905 " (cutoff:3.500A) Processing helix chain 'G' and resid 924 through 943 removed outlier: 4.276A pdb=" N VAL G 930 " --> pdb=" O PHE G 926 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASN G 933 " --> pdb=" O VAL G 929 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE G 939 " --> pdb=" O LEU G 935 " (cutoff:3.500A) Processing helix chain 'G' and resid 962 through 976 removed outlier: 3.904A pdb=" N THR G 966 " --> pdb=" O SER G 962 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL G 967 " --> pdb=" O ILE G 963 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N TRP G 968 " --> pdb=" O PHE G 964 " (cutoff:3.500A) Processing helix chain 'G' and resid 979 through 999 Processing helix chain 'G' and resid 1003 through 1013 Processing helix chain 'G' and resid 1014 through 1016 No H-bonds generated for 'chain 'G' and resid 1014 through 1016' Processing helix chain 'G' and resid 1069 through 1085 removed outlier: 3.593A pdb=" N SER G1084 " --> pdb=" O SER G1080 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N GLU G1085 " --> pdb=" O LEU G1081 " (cutoff:3.500A) Processing helix chain 'G' and resid 1143 through 1154 removed outlier: 4.265A pdb=" N TYR G1151 " --> pdb=" O TYR G1147 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N PHE G1152 " --> pdb=" O SER G1148 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N GLN G1153 " --> pdb=" O ARG G1149 " (cutoff:3.500A) Processing helix chain 'G' and resid 1167 through 1187 Processing helix chain 'G' and resid 1189 through 1197 removed outlier: 4.131A pdb=" N LEU G1193 " --> pdb=" O GLY G1189 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE G1195 " --> pdb=" O LYS G1191 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N TYR G1196 " --> pdb=" O LYS G1192 " (cutoff:3.500A) Processing helix chain 'G' and resid 1385 through 1389 Processing helix chain 'H' and resid 906 through 910 Processing helix chain 'H' and resid 916 through 927 removed outlier: 4.463A pdb=" N THR H 920 " --> pdb=" O GLU H 916 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL H 922 " --> pdb=" O TYR H 918 " (cutoff:3.500A) Processing helix chain 'H' and resid 931 through 938 Processing helix chain 'H' and resid 943 through 954 Processing helix chain 'H' and resid 956 through 959 removed outlier: 3.548A pdb=" N SER H 959 " --> pdb=" O ARG H 956 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 956 through 959' Processing helix chain 'H' and resid 960 through 974 Proline residue: H 966 - end of helix removed outlier: 3.570A pdb=" N MET H 972 " --> pdb=" O ILE H 968 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ARG H 973 " --> pdb=" O ILE H 969 " (cutoff:3.500A) Processing helix chain 'H' and resid 976 through 978 No H-bonds generated for 'chain 'H' and resid 976 through 978' Processing helix chain 'H' and resid 979 through 994 Processing helix chain 'H' and resid 1001 through 1013 removed outlier: 4.117A pdb=" N PHE H1013 " --> pdb=" O ILE H1009 " (cutoff:3.500A) Processing helix chain 'H' and resid 1018 through 1034 Processing helix chain 'H' and resid 1040 through 1054 removed outlier: 4.258A pdb=" N THR H1044 " --> pdb=" O PHE H1040 " (cutoff:3.500A) Processing helix chain 'H' and resid 1060 through 1074 removed outlier: 4.143A pdb=" N GLY H1074 " --> pdb=" O LEU H1070 " (cutoff:3.500A) Processing helix chain 'H' and resid 1084 through 1094 Processing helix chain 'H' and resid 1096 through 1111 removed outlier: 4.851A pdb=" N ILE H1102 " --> pdb=" O SER H1098 " (cutoff:3.500A) Processing helix chain 'H' and resid 1119 through 1132 removed outlier: 5.035A pdb=" N GLN H1125 " --> pdb=" O SER H1121 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ALA H1126 " --> pdb=" O ARG H1122 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE H1130 " --> pdb=" O ALA H1126 " (cutoff:3.500A) Processing helix chain 'H' and resid 1137 through 1154 removed outlier: 3.647A pdb=" N ALA H1141 " --> pdb=" O GLU H1137 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN H1144 " --> pdb=" O LYS H1140 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N THR H1145 " --> pdb=" O ALA H1141 " (cutoff:3.500A) Processing helix chain 'H' and resid 1155 through 1159 removed outlier: 3.914A pdb=" N VAL H1159 " --> pdb=" O ASP H1156 " (cutoff:3.500A) Processing helix chain 'H' and resid 1160 through 1172 Processing helix chain 'H' and resid 1175 through 1187 Processing helix chain 'H' and resid 1225 through 1230 Processing helix chain 'H' and resid 1236 through 1251 Processing helix chain 'H' and resid 1252 through 1255 Processing helix chain 'H' and resid 1257 through 1262 removed outlier: 3.837A pdb=" N SER H1262 " --> pdb=" O ALA H1258 " (cutoff:3.500A) Processing helix chain 'H' and resid 1263 through 1270 Processing helix chain 'H' and resid 1271 through 1289 removed outlier: 4.044A pdb=" N ARG H1275 " --> pdb=" O TYR H1271 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLU H1276 " --> pdb=" O PRO H1272 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N ASN H1279 " --> pdb=" O ARG H1275 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ALA H1280 " --> pdb=" O GLU H1276 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N PHE H1282 " --> pdb=" O PHE H1278 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N VAL H1287 " --> pdb=" O SER H1283 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLU H1288 " --> pdb=" O SER H1284 " (cutoff:3.500A) Processing helix chain 'H' and resid 1290 through 1307 removed outlier: 3.775A pdb=" N GLU H1295 " --> pdb=" O THR H1291 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ASP H1296 " --> pdb=" O SER H1292 " (cutoff:3.500A) Processing helix chain 'H' and resid 1314 through 1327 Processing helix chain 'H' and resid 1335 through 1346 Processing helix chain 'H' and resid 1348 through 1363 Processing helix chain 'H' and resid 1365 through 1379 Processing helix chain 'H' and resid 1381 through 1396 Processing helix chain 'H' and resid 1717 through 1730 Processing helix chain 'H' and resid 1736 through 1752 Processing helix chain 'H' and resid 1755 through 1777 Processing helix chain 'H' and resid 1817 through 1836 removed outlier: 4.101A pdb=" N ILE H1822 " --> pdb=" O HIS H1818 " (cutoff:3.500A) Proline residue: H1823 - end of helix Processing helix chain 'H' and resid 1839 through 1853 Processing helix chain 'H' and resid 1856 through 1870 removed outlier: 4.468A pdb=" N ASN H1868 " --> pdb=" O HIS H1864 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N LEU H1869 " --> pdb=" O GLU H1865 " (cutoff:3.500A) Processing helix chain 'H' and resid 1872 through 1878 Processing helix chain 'H' and resid 1879 through 1885 removed outlier: 3.626A pdb=" N ILE H1883 " --> pdb=" O LEU H1879 " (cutoff:3.500A) Processing helix chain 'H' and resid 1890 through 1907 Processing helix chain 'H' and resid 1908 through 1911 removed outlier: 3.902A pdb=" N ALA H1911 " --> pdb=" O HIS H1908 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 1908 through 1911' Processing helix chain 'H' and resid 1912 through 1921 Processing helix chain 'H' and resid 1924 through 1940 removed outlier: 4.389A pdb=" N SER H1933 " --> pdb=" O LYS H1929 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ILE H1934 " --> pdb=" O ALA H1930 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE H1940 " --> pdb=" O GLU H1936 " (cutoff:3.500A) Processing helix chain 'H' and resid 1942 through 1961 removed outlier: 4.024A pdb=" N VAL H1946 " --> pdb=" O SER H1942 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU H1955 " --> pdb=" O LEU H1951 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU H1956 " --> pdb=" O VAL H1952 " (cutoff:3.500A) Processing helix chain 'H' and resid 1964 through 1981 removed outlier: 3.596A pdb=" N ALA H1974 " --> pdb=" O GLY H1970 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLN H1977 " --> pdb=" O ASP H1973 " (cutoff:3.500A) Processing helix chain 'H' and resid 1983 through 1995 Proline residue: H1993 - end of helix Processing helix chain 'H' and resid 1995 through 2001 removed outlier: 4.260A pdb=" N LYS H1999 " --> pdb=" O TYR H1995 " (cutoff:3.500A) Processing helix chain 'H' and resid 2004 through 2015 removed outlier: 3.754A pdb=" N SER H2013 " --> pdb=" O SER H2009 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLY H2015 " --> pdb=" O GLN H2011 " (cutoff:3.500A) Processing helix chain 'H' and resid 2015 through 2032 Processing helix chain 'H' and resid 2033 through 2053 Processing helix chain 'H' and resid 2054 through 2058 removed outlier: 3.720A pdb=" N LEU H2058 " --> pdb=" O LEU H2055 " (cutoff:3.500A) Processing helix chain 'H' and resid 2062 through 2067 Processing helix chain 'H' and resid 2067 through 2073 removed outlier: 4.326A pdb=" N LEU H2071 " --> pdb=" O SER H2067 " (cutoff:3.500A) Processing helix chain 'H' and resid 2134 through 2153 removed outlier: 3.665A pdb=" N GLN H2141 " --> pdb=" O SER H2137 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LEU H2142 " --> pdb=" O LEU H2138 " (cutoff:3.500A) Processing helix chain 'H' and resid 2153 through 2160 Processing helix chain 'H' and resid 2187 through 2191 removed outlier: 3.735A pdb=" N ILE H2191 " --> pdb=" O PHE H2187 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 2187 through 2191' Processing helix chain 'H' and resid 2191 through 2199 removed outlier: 3.710A pdb=" N LYS H2198 " --> pdb=" O HIS H2194 " (cutoff:3.500A) Processing helix chain 'H' and resid 2203 through 2211 Processing helix chain 'H' and resid 2222 through 2235 removed outlier: 4.376A pdb=" N GLU H2226 " --> pdb=" O LEU H2222 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N VAL H2227 " --> pdb=" O GLN H2223 " (cutoff:3.500A) Processing helix chain 'H' and resid 2238 through 2248 removed outlier: 3.735A pdb=" N TRP H2245 " --> pdb=" O TYR H2241 " (cutoff:3.500A) Processing helix chain 'H' and resid 2250 through 2276 Processing helix chain 'H' and resid 2304 through 2308 Processing helix chain 'H' and resid 2321 through 2328 Processing helix chain 'H' and resid 2335 through 2350 removed outlier: 3.567A pdb=" N ASN H2343 " --> pdb=" O ILE H2339 " (cutoff:3.500A) Processing helix chain 'H' and resid 2351 through 2360 Processing helix chain 'H' and resid 2415 through 2435 Processing helix chain 'H' and resid 2445 through 2459 Processing helix chain 'H' and resid 2460 through 2465 removed outlier: 3.952A pdb=" N GLN H2465 " --> pdb=" O GLU H2461 " (cutoff:3.500A) Processing helix chain 'H' and resid 2467 through 2471 Processing helix chain 'J' and resid 55 through 61 Processing helix chain 'J' and resid 127 through 137 Processing helix chain 'J' and resid 152 through 166 removed outlier: 3.813A pdb=" N ARG J 158 " --> pdb=" O GLU J 154 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LEU J 163 " --> pdb=" O PHE J 159 " (cutoff:3.500A) Processing helix chain 'J' and resid 205 through 212 Processing helix chain 'J' and resid 226 through 245 Processing helix chain 'J' and resid 255 through 259 Processing helix chain 'J' and resid 283 through 291 Processing helix chain 'J' and resid 291 through 304 removed outlier: 3.577A pdb=" N ILE J 295 " --> pdb=" O CYS J 291 " (cutoff:3.500A) Processing helix chain 'J' and resid 349 through 370 removed outlier: 3.572A pdb=" N ALA J 360 " --> pdb=" O TRP J 356 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ILE J 365 " --> pdb=" O ILE J 361 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N THR J 368 " --> pdb=" O THR J 364 " (cutoff:3.500A) Processing helix chain 'J' and resid 371 through 379 Processing helix chain 'J' and resid 382 through 399 removed outlier: 3.874A pdb=" N LEU J 394 " --> pdb=" O ARG J 390 " (cutoff:3.500A) Processing helix chain 'J' and resid 400 through 403 Processing helix chain 'J' and resid 413 through 417 removed outlier: 3.998A pdb=" N THR J 417 " --> pdb=" O ASP J 414 " (cutoff:3.500A) Processing helix chain 'J' and resid 421 through 441 removed outlier: 3.767A pdb=" N THR J 434 " --> pdb=" O ASP J 430 " (cutoff:3.500A) Processing helix chain 'J' and resid 528 through 544 removed outlier: 3.678A pdb=" N GLU J 538 " --> pdb=" O LEU J 534 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N LEU J 539 " --> pdb=" O THR J 535 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N TRP J 540 " --> pdb=" O ALA J 536 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LYS J 542 " --> pdb=" O GLU J 538 " (cutoff:3.500A) Processing helix chain 'J' and resid 553 through 560 removed outlier: 3.826A pdb=" N VAL J 560 " --> pdb=" O ILE J 556 " (cutoff:3.500A) Processing helix chain 'J' and resid 561 through 563 No H-bonds generated for 'chain 'J' and resid 561 through 563' Processing helix chain 'J' and resid 566 through 579 Processing helix chain 'J' and resid 583 through 592 Processing helix chain 'J' and resid 593 through 600 Processing helix chain 'J' and resid 601 through 603 No H-bonds generated for 'chain 'J' and resid 601 through 603' Processing helix chain 'J' and resid 608 through 623 removed outlier: 3.892A pdb=" N VAL J 613 " --> pdb=" O LYS J 609 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N PHE J 614 " --> pdb=" O PRO J 610 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE J 615 " --> pdb=" O ILE J 611 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE J 622 " --> pdb=" O ARG J 618 " (cutoff:3.500A) Processing helix chain 'J' and resid 637 through 645 Processing helix chain 'J' and resid 709 through 724 Processing helix chain 'J' and resid 727 through 735 Processing helix chain 'J' and resid 736 through 749 removed outlier: 3.556A pdb=" N ASP J 748 " --> pdb=" O CYS J 744 " (cutoff:3.500A) Processing helix chain 'J' and resid 752 through 768 removed outlier: 4.229A pdb=" N VAL J 760 " --> pdb=" O ARG J 756 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE J 761 " --> pdb=" O GLN J 757 " (cutoff:3.500A) Processing helix chain 'J' and resid 770 through 781 Processing helix chain 'J' and resid 781 through 790 removed outlier: 3.510A pdb=" N ILE J 785 " --> pdb=" O GLY J 781 " (cutoff:3.500A) Processing helix chain 'J' and resid 794 through 807 removed outlier: 3.742A pdb=" N ARG J 798 " --> pdb=" O VAL J 794 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N HIS J 807 " --> pdb=" O PHE J 803 " (cutoff:3.500A) Processing helix chain 'J' and resid 813 through 843 Processing helix chain 'J' and resid 853 through 880 removed outlier: 3.890A pdb=" N GLN J 867 " --> pdb=" O LYS J 863 " (cutoff:3.500A) Processing helix chain 'J' and resid 882 through 898 removed outlier: 3.542A pdb=" N GLN J 889 " --> pdb=" O LYS J 885 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE J 891 " --> pdb=" O LYS J 887 " (cutoff:3.500A) Processing helix chain 'J' and resid 899 through 902 removed outlier: 4.208A pdb=" N ASN J 902 " --> pdb=" O PRO J 899 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 899 through 902' Processing helix chain 'J' and resid 905 through 923 removed outlier: 3.559A pdb=" N ARG J 909 " --> pdb=" O SER J 905 " (cutoff:3.500A) Processing helix chain 'J' and resid 924 through 943 removed outlier: 4.231A pdb=" N VAL J 929 " --> pdb=" O ASN J 925 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ILE J 939 " --> pdb=" O LEU J 935 " (cutoff:3.500A) Processing helix chain 'J' and resid 962 through 976 removed outlier: 3.847A pdb=" N THR J 966 " --> pdb=" O SER J 962 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL J 967 " --> pdb=" O ILE J 963 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N TRP J 968 " --> pdb=" O PHE J 964 " (cutoff:3.500A) Processing helix chain 'J' and resid 979 through 1000 Processing helix chain 'J' and resid 1003 through 1014 Processing helix chain 'J' and resid 1069 through 1086 removed outlier: 3.709A pdb=" N SER J1084 " --> pdb=" O SER J1080 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU J1085 " --> pdb=" O LEU J1081 " (cutoff:3.500A) Processing helix chain 'J' and resid 1143 through 1154 removed outlier: 3.827A pdb=" N TYR J1151 " --> pdb=" O TYR J1147 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N PHE J1152 " --> pdb=" O SER J1148 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLN J1153 " --> pdb=" O ARG J1149 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLU J1154 " --> pdb=" O GLU J1150 " (cutoff:3.500A) Processing helix chain 'J' and resid 1167 through 1187 Processing helix chain 'J' and resid 1189 through 1197 removed outlier: 4.084A pdb=" N LEU J1193 " --> pdb=" O GLY J1189 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ILE J1195 " --> pdb=" O LYS J1191 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N TYR J1196 " --> pdb=" O LYS J1192 " (cutoff:3.500A) Processing helix chain 'J' and resid 1385 through 1388 Processing helix chain 'K' and resid 906 through 910 removed outlier: 3.533A pdb=" N GLY K 909 " --> pdb=" O LEU K 906 " (cutoff:3.500A) Processing helix chain 'K' and resid 916 through 927 removed outlier: 3.700A pdb=" N THR K 920 " --> pdb=" O GLU K 916 " (cutoff:3.500A) Processing helix chain 'K' and resid 928 through 930 No H-bonds generated for 'chain 'K' and resid 928 through 930' Processing helix chain 'K' and resid 931 through 938 Processing helix chain 'K' and resid 940 through 954 removed outlier: 3.898A pdb=" N ALA K 945 " --> pdb=" O ALA K 941 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N ILE K 946 " --> pdb=" O ALA K 942 " (cutoff:3.500A) Processing helix chain 'K' and resid 956 through 959 Processing helix chain 'K' and resid 960 through 974 Proline residue: K 966 - end of helix removed outlier: 3.870A pdb=" N ARG K 973 " --> pdb=" O ILE K 969 " (cutoff:3.500A) Processing helix chain 'K' and resid 976 through 978 No H-bonds generated for 'chain 'K' and resid 976 through 978' Processing helix chain 'K' and resid 979 through 994 Processing helix chain 'K' and resid 1001 through 1013 removed outlier: 3.988A pdb=" N PHE K1013 " --> pdb=" O ILE K1009 " (cutoff:3.500A) Processing helix chain 'K' and resid 1018 through 1034 Processing helix chain 'K' and resid 1037 through 1039 No H-bonds generated for 'chain 'K' and resid 1037 through 1039' Processing helix chain 'K' and resid 1040 through 1054 removed outlier: 4.033A pdb=" N THR K1044 " --> pdb=" O PHE K1040 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ILE K1051 " --> pdb=" O PHE K1047 " (cutoff:3.500A) Processing helix chain 'K' and resid 1060 through 1074 removed outlier: 4.031A pdb=" N GLY K1074 " --> pdb=" O LEU K1070 " (cutoff:3.500A) Processing helix chain 'K' and resid 1083 through 1094 removed outlier: 4.403A pdb=" N ILE K1087 " --> pdb=" O LEU K1083 " (cutoff:3.500A) Processing helix chain 'K' and resid 1096 through 1111 removed outlier: 4.876A pdb=" N ILE K1102 " --> pdb=" O SER K1098 " (cutoff:3.500A) Processing helix chain 'K' and resid 1119 through 1132 removed outlier: 3.625A pdb=" N GLN K1125 " --> pdb=" O SER K1121 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE K1130 " --> pdb=" O ALA K1126 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN K1132 " --> pdb=" O VAL K1128 " (cutoff:3.500A) Processing helix chain 'K' and resid 1138 through 1154 removed outlier: 4.203A pdb=" N ASN K1144 " --> pdb=" O LYS K1140 " (cutoff:3.500A) Processing helix chain 'K' and resid 1155 through 1159 removed outlier: 3.805A pdb=" N VAL K1158 " --> pdb=" O THR K1155 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL K1159 " --> pdb=" O ASP K1156 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 1155 through 1159' Processing helix chain 'K' and resid 1160 through 1172 removed outlier: 3.707A pdb=" N ILE K1164 " --> pdb=" O PHE K1160 " (cutoff:3.500A) Processing helix chain 'K' and resid 1175 through 1187 Processing helix chain 'K' and resid 1225 through 1229 removed outlier: 3.623A pdb=" N TRP K1229 " --> pdb=" O LYS K1226 " (cutoff:3.500A) Processing helix chain 'K' and resid 1236 through 1251 Processing helix chain 'K' and resid 1263 through 1270 Processing helix chain 'K' and resid 1271 through 1289 removed outlier: 3.979A pdb=" N ARG K1275 " --> pdb=" O TYR K1271 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLU K1276 " --> pdb=" O PRO K1272 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N ASN K1279 " --> pdb=" O ARG K1275 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N ALA K1280 " --> pdb=" O GLU K1276 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N VAL K1287 " --> pdb=" O SER K1283 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N GLU K1288 " --> pdb=" O SER K1284 " (cutoff:3.500A) Processing helix chain 'K' and resid 1290 through 1307 removed outlier: 3.920A pdb=" N GLU K1295 " --> pdb=" O THR K1291 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ASP K1296 " --> pdb=" O SER K1292 " (cutoff:3.500A) Processing helix chain 'K' and resid 1314 through 1327 removed outlier: 3.794A pdb=" N LEU K1318 " --> pdb=" O ILE K1314 " (cutoff:3.500A) Processing helix chain 'K' and resid 1335 through 1346 Processing helix chain 'K' and resid 1348 through 1363 Processing helix chain 'K' and resid 1365 through 1379 Processing helix chain 'K' and resid 1381 through 1396 Processing helix chain 'K' and resid 1717 through 1730 Processing helix chain 'K' and resid 1736 through 1752 Processing helix chain 'K' and resid 1755 through 1777 removed outlier: 3.852A pdb=" N ASN K1766 " --> pdb=" O TRP K1762 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE K1767 " --> pdb=" O ALA K1763 " (cutoff:3.500A) Processing helix chain 'K' and resid 1817 through 1836 removed outlier: 4.316A pdb=" N ILE K1822 " --> pdb=" O HIS K1818 " (cutoff:3.500A) Proline residue: K1823 - end of helix Processing helix chain 'K' and resid 1839 through 1853 Processing helix chain 'K' and resid 1856 through 1870 removed outlier: 4.592A pdb=" N ASN K1868 " --> pdb=" O HIS K1864 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N LEU K1869 " --> pdb=" O GLU K1865 " (cutoff:3.500A) Processing helix chain 'K' and resid 1872 through 1878 Processing helix chain 'K' and resid 1879 through 1885 removed outlier: 3.631A pdb=" N ILE K1883 " --> pdb=" O LEU K1879 " (cutoff:3.500A) Processing helix chain 'K' and resid 1890 through 1907 Processing helix chain 'K' and resid 1908 through 1911 removed outlier: 3.953A pdb=" N ALA K1911 " --> pdb=" O HIS K1908 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 1908 through 1911' Processing helix chain 'K' and resid 1912 through 1922 Processing helix chain 'K' and resid 1924 through 1940 removed outlier: 4.265A pdb=" N SER K1933 " --> pdb=" O LYS K1929 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ILE K1934 " --> pdb=" O ALA K1930 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ILE K1940 " --> pdb=" O GLU K1936 " (cutoff:3.500A) Processing helix chain 'K' and resid 1942 through 1961 removed outlier: 4.019A pdb=" N VAL K1946 " --> pdb=" O SER K1942 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU K1955 " --> pdb=" O LEU K1951 " (cutoff:3.500A) Processing helix chain 'K' and resid 1964 through 1981 removed outlier: 3.797A pdb=" N ALA K1974 " --> pdb=" O GLY K1970 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ARG K1976 " --> pdb=" O ASP K1972 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLN K1977 " --> pdb=" O ASP K1973 " (cutoff:3.500A) Processing helix chain 'K' and resid 1983 through 1995 Proline residue: K1993 - end of helix Processing helix chain 'K' and resid 1996 through 2001 Processing helix chain 'K' and resid 2004 through 2032 removed outlier: 3.712A pdb=" N SER K2013 " --> pdb=" O SER K2009 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ARG K2016 " --> pdb=" O ASN K2012 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ASP K2017 " --> pdb=" O SER K2013 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU K2018 " --> pdb=" O PHE K2014 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU K2023 " --> pdb=" O ASN K2019 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N TRP K2024 " --> pdb=" O ASP K2020 " (cutoff:3.500A) Processing helix chain 'K' and resid 2033 through 2053 Processing helix chain 'K' and resid 2062 through 2067 Processing helix chain 'K' and resid 2067 through 2073 removed outlier: 4.228A pdb=" N LEU K2071 " --> pdb=" O SER K2067 " (cutoff:3.500A) Processing helix chain 'K' and resid 2133 through 2153 removed outlier: 4.037A pdb=" N GLN K2141 " --> pdb=" O SER K2137 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU K2142 " --> pdb=" O LEU K2138 " (cutoff:3.500A) Processing helix chain 'K' and resid 2153 through 2160 Processing helix chain 'K' and resid 2187 through 2199 Processing helix chain 'K' and resid 2203 through 2212 removed outlier: 4.322A pdb=" N MET K2212 " --> pdb=" O VAL K2208 " (cutoff:3.500A) Processing helix chain 'K' and resid 2222 through 2235 removed outlier: 4.208A pdb=" N GLU K2226 " --> pdb=" O LEU K2222 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N VAL K2227 " --> pdb=" O GLN K2223 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA K2231 " --> pdb=" O VAL K2227 " (cutoff:3.500A) Processing helix chain 'K' and resid 2238 through 2248 removed outlier: 3.796A pdb=" N TRP K2245 " --> pdb=" O TYR K2241 " (cutoff:3.500A) Processing helix chain 'K' and resid 2250 through 2276 removed outlier: 3.767A pdb=" N LEU K2255 " --> pdb=" O SER K2251 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N GLU K2256 " --> pdb=" O GLU K2252 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ARG K2257 " --> pdb=" O THR K2253 " (cutoff:3.500A) Processing helix chain 'K' and resid 2304 through 2309 removed outlier: 3.764A pdb=" N LEU K2308 " --> pdb=" O GLU K2304 " (cutoff:3.500A) Processing helix chain 'K' and resid 2321 through 2328 Processing helix chain 'K' and resid 2335 through 2351 removed outlier: 3.629A pdb=" N ILE K2339 " --> pdb=" O GLY K2335 " (cutoff:3.500A) Processing helix chain 'K' and resid 2351 through 2360 removed outlier: 3.560A pdb=" N LEU K2355 " --> pdb=" O ASN K2351 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N MET K2356 " --> pdb=" O LYS K2352 " (cutoff:3.500A) Processing helix chain 'K' and resid 2415 through 2435 Processing helix chain 'K' and resid 2445 through 2459 Processing helix chain 'K' and resid 2460 through 2465 removed outlier: 3.846A pdb=" N GLN K2465 " --> pdb=" O GLU K2461 " (cutoff:3.500A) Processing helix chain 'K' and resid 2467 through 2471 Processing sheet with id=AA1, first strand: chain 'A' and resid 144 through 147 removed outlier: 6.677A pdb=" N VAL A 83 " --> pdb=" O ARG A 144 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N LYS A 146 " --> pdb=" O VAL A 83 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N ALA A 85 " --> pdb=" O LYS A 146 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N THR A 82 " --> pdb=" O ARG A 171 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N LEU A 173 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N SER A 84 " --> pdb=" O LEU A 173 " (cutoff:3.500A) removed outlier: 8.341A pdb=" N HIS A 175 " --> pdb=" O SER A 84 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N ALA A 86 " --> pdb=" O HIS A 175 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N ASN A 177 " --> pdb=" O ALA A 86 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N LEU A 88 " --> pdb=" O ASN A 177 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILE A 217 " --> pdb=" O ILE A 172 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 189 through 192 Processing sheet with id=AA3, first strand: chain 'A' and resid 1202 through 1207 removed outlier: 6.710A pdb=" N ILE A1546 " --> pdb=" O LEU A1203 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N SER A1205 " --> pdb=" O VAL A1544 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N VAL A1544 " --> pdb=" O SER A1205 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA A1526 " --> pdb=" O ALA A1535 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1212 through 1217 removed outlier: 4.056A pdb=" N ASP A1228 " --> pdb=" O THR A1232 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N THR A1232 " --> pdb=" O ASP A1228 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N ILE A1233 " --> pdb=" O LYS A1246 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS A1246 " --> pdb=" O ILE A1233 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N VAL A1235 " --> pdb=" O LEU A1244 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 1257 through 1263 removed outlier: 3.751A pdb=" N SER A1275 " --> pdb=" O VAL A1279 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N VAL A1279 " --> pdb=" O SER A1275 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ILE A1280 " --> pdb=" O ALA A1297 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ALA A1297 " --> pdb=" O ILE A1280 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N ILE A1282 " --> pdb=" O VAL A1295 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 1314 through 1318 removed outlier: 4.383A pdb=" N VAL A1345 " --> pdb=" O VAL A1335 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 1355 through 1360 removed outlier: 3.848A pdb=" N PHE A1368 " --> pdb=" O TYR A1380 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N SER A1376 " --> pdb=" O PHE A1372 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ASP A1381 " --> pdb=" O MET A1390 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N MET A1390 " --> pdb=" O ASP A1381 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 1405 through 1410 removed outlier: 3.835A pdb=" N ASN A1407 " --> pdb=" O GLY A1421 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU A1418 " --> pdb=" O TRP A1430 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 1462 through 1463 removed outlier: 3.502A pdb=" N LYS A1479 " --> pdb=" O THR A1473 " (cutoff:3.500A) removed outlier: 5.369A pdb=" N THR A1482 " --> pdb=" O LEU A1487 " (cutoff:3.500A) removed outlier: 5.920A pdb=" N LEU A1487 " --> pdb=" O THR A1482 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 144 through 147 removed outlier: 6.561A pdb=" N VAL B 83 " --> pdb=" O ARG B 144 " (cutoff:3.500A) removed outlier: 8.144A pdb=" N LYS B 146 " --> pdb=" O VAL B 83 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N ALA B 85 " --> pdb=" O LYS B 146 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N THR B 82 " --> pdb=" O ARG B 171 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N LEU B 173 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 7.163A pdb=" N SER B 84 " --> pdb=" O LEU B 173 " (cutoff:3.500A) removed outlier: 8.458A pdb=" N HIS B 175 " --> pdb=" O SER B 84 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N ALA B 86 " --> pdb=" O HIS B 175 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N ASN B 177 " --> pdb=" O ALA B 86 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N LEU B 88 " --> pdb=" O ASN B 177 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N PHE B 218 " --> pdb=" O LEU B 265 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL B 407 " --> pdb=" O ALA B 266 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 189 through 192 Processing sheet with id=AB3, first strand: chain 'B' and resid 1202 through 1207 removed outlier: 5.974A pdb=" N LYS B1202 " --> pdb=" O LYS B1548 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N LYS B1548 " --> pdb=" O LYS B1202 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE B1204 " --> pdb=" O ILE B1546 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N ILE B1543 " --> pdb=" O ASN B1538 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ASN B1538 " --> pdb=" O ILE B1543 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N MET B1533 " --> pdb=" O PHE B1527 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N PHE B1527 " --> pdb=" O MET B1533 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N ALA B1535 " --> pdb=" O MET B1525 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N MET B1525 " --> pdb=" O ALA B1535 " (cutoff:3.500A) removed outlier: 7.324A pdb=" N THR B1537 " --> pdb=" O SER B1523 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 1214 through 1217 removed outlier: 3.700A pdb=" N LEU B1214 " --> pdb=" O ALA B1227 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N ILE B1233 " --> pdb=" O LYS B1246 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS B1246 " --> pdb=" O ILE B1233 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL B1235 " --> pdb=" O LEU B1244 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 1257 through 1263 removed outlier: 6.556A pdb=" N GLY B1274 " --> pdb=" O THR B1258 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LEU B1260 " --> pdb=" O LEU B1272 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU B1272 " --> pdb=" O LEU B1260 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LEU B1262 " --> pdb=" O LEU B1270 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N LEU B1270 " --> pdb=" O LEU B1262 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER B1275 " --> pdb=" O VAL B1279 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N VAL B1279 " --> pdb=" O SER B1275 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N ILE B1280 " --> pdb=" O ALA B1297 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ALA B1297 " --> pdb=" O ILE B1280 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N ILE B1282 " --> pdb=" O VAL B1295 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 1314 through 1318 Processing sheet with id=AB7, first strand: chain 'B' and resid 1332 through 1336 removed outlier: 4.520A pdb=" N VAL B1345 " --> pdb=" O VAL B1335 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 1355 through 1360 removed outlier: 4.982A pdb=" N PHE B1368 " --> pdb=" O TYR B1380 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N TYR B1380 " --> pdb=" O PHE B1368 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ARG B1378 " --> pdb=" O ALA B1370 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N PHE B1372 " --> pdb=" O SER B1376 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N SER B1376 " --> pdb=" O PHE B1372 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 1405 through 1410 removed outlier: 4.211A pdb=" N ASN B1407 " --> pdb=" O GLY B1421 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LEU B1418 " --> pdb=" O TRP B1430 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 1461 through 1463 removed outlier: 3.851A pdb=" N CYS B1461 " --> pdb=" O GLY B1474 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N THR B1482 " --> pdb=" O LEU B1487 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N LEU B1487 " --> pdb=" O THR B1482 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 24 through 29 removed outlier: 6.652A pdb=" N PHE C 16 " --> pdb=" O SER C 25 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N THR C 27 " --> pdb=" O ILE C 14 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N ILE C 14 " --> pdb=" O THR C 27 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N THR C 13 " --> pdb=" O GLY C 9 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLY C 9 " --> pdb=" O THR C 13 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N LEU C 5 " --> pdb=" O TRP C 17 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 37 through 40 removed outlier: 3.928A pdb=" N ARG C 37 " --> pdb=" O ALA C 50 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 78 through 82 removed outlier: 3.936A pdb=" N SER C 80 " --> pdb=" O SER C 93 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 119 through 124 removed outlier: 3.699A pdb=" N LEU C 154 " --> pdb=" O ILE C 140 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ILE C 142 " --> pdb=" O HIS C 152 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N HIS C 152 " --> pdb=" O ILE C 142 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 162 through 167 removed outlier: 6.444A pdb=" N ALA C 177 " --> pdb=" O GLN C 163 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LEU C 165 " --> pdb=" O ALA C 175 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N ALA C 175 " --> pdb=" O LEU C 165 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N MET C 167 " --> pdb=" O MET C 173 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N MET C 173 " --> pdb=" O MET C 167 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N TYR C 184 " --> pdb=" O ALA C 176 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N THR C 201 " --> pdb=" O VAL C 185 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N GLU C 187 " --> pdb=" O PRO C 199 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 210 through 215 removed outlier: 5.407A pdb=" N CYS C 225 " --> pdb=" O THR C 211 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N ILE C 213 " --> pdb=" O ALA C 223 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N ALA C 223 " --> pdb=" O ILE C 213 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 253 through 258 removed outlier: 3.764A pdb=" N ASP C 255 " --> pdb=" O ALA C 268 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER C 269 " --> pdb=" O TYR C 273 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N TYR C 273 " --> pdb=" O SER C 269 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N ASP C 278 " --> pdb=" O ILE C 284 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N ILE C 284 " --> pdb=" O ASP C 278 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'D' and resid 26 through 29 removed outlier: 3.861A pdb=" N ARG D 26 " --> pdb=" O PHE D 16 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N LEU D 5 " --> pdb=" O TRP D 17 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 37 through 40 Processing sheet with id=AD2, first strand: chain 'D' and resid 78 through 82 removed outlier: 6.766A pdb=" N SER D 93 " --> pdb=" O THR D 79 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N VAL D 81 " --> pdb=" O VAL D 91 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N VAL D 91 " --> pdb=" O VAL D 81 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'D' and resid 119 through 124 removed outlier: 3.568A pdb=" N LEU D 154 " --> pdb=" O ILE D 140 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ILE D 142 " --> pdb=" O HIS D 152 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 162 through 167 removed outlier: 3.695A pdb=" N SER D 164 " --> pdb=" O ALA D 177 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N TYR D 184 " --> pdb=" O ALA D 176 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASN D 182 " --> pdb=" O ASN D 178 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N THR D 201 " --> pdb=" O VAL D 185 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N GLU D 187 " --> pdb=" O PRO D 199 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 210 through 215 removed outlier: 5.448A pdb=" N CYS D 225 " --> pdb=" O THR D 211 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N ILE D 213 " --> pdb=" O ALA D 223 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N ALA D 223 " --> pdb=" O ILE D 213 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N VAL D 233 " --> pdb=" O GLU D 243 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 253 through 258 removed outlier: 4.096A pdb=" N ASP D 255 " --> pdb=" O ALA D 268 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER D 269 " --> pdb=" O TYR D 273 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N TYR D 273 " --> pdb=" O SER D 269 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ASP D 278 " --> pdb=" O ILE D 284 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ILE D 284 " --> pdb=" O ASP D 278 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'E' and resid 2094 through 2097 removed outlier: 6.477A pdb=" N SER E2175 " --> pdb=" O LEU E2171 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 2184 through 2186 Processing sheet with id=AD9, first strand: chain 'F' and resid 2094 through 2097 removed outlier: 3.943A pdb=" N SER F2102 " --> pdb=" O LYS F2112 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'F' and resid 2094 through 2097 removed outlier: 3.505A pdb=" N SER F2175 " --> pdb=" O SER F2172 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N LEU F2177 " --> pdb=" O PRO F2170 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'F' and resid 2184 through 2186 Processing sheet with id=AE3, first strand: chain 'G' and resid 144 through 146 removed outlier: 6.915A pdb=" N VAL G 83 " --> pdb=" O ARG G 144 " (cutoff:3.500A) removed outlier: 8.399A pdb=" N LYS G 146 " --> pdb=" O VAL G 83 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N ALA G 85 " --> pdb=" O LYS G 146 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N THR G 82 " --> pdb=" O ARG G 171 " (cutoff:3.500A) removed outlier: 6.778A pdb=" N LEU G 173 " --> pdb=" O THR G 82 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N SER G 84 " --> pdb=" O LEU G 173 " (cutoff:3.500A) removed outlier: 8.211A pdb=" N HIS G 175 " --> pdb=" O SER G 84 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N ALA G 86 " --> pdb=" O HIS G 175 " (cutoff:3.500A) removed outlier: 7.973A pdb=" N ASN G 177 " --> pdb=" O ALA G 86 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N LEU G 88 " --> pdb=" O ASN G 177 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'G' and resid 189 through 193 Processing sheet with id=AE5, first strand: chain 'G' and resid 1202 through 1207 removed outlier: 6.490A pdb=" N ILE G1546 " --> pdb=" O LEU G1203 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N SER G1205 " --> pdb=" O VAL G1544 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N VAL G1544 " --> pdb=" O SER G1205 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N ILE G1543 " --> pdb=" O ASN G1538 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ASN G1538 " --> pdb=" O ILE G1543 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N MET G1533 " --> pdb=" O PHE G1527 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N PHE G1527 " --> pdb=" O MET G1533 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N ALA G1535 " --> pdb=" O MET G1525 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N MET G1525 " --> pdb=" O ALA G1535 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N THR G1537 " --> pdb=" O SER G1523 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'G' and resid 1212 through 1217 removed outlier: 3.595A pdb=" N LEU G1214 " --> pdb=" O ALA G1227 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N THR G1232 " --> pdb=" O ASP G1228 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N ILE G1233 " --> pdb=" O LYS G1246 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LYS G1246 " --> pdb=" O ILE G1233 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N VAL G1235 " --> pdb=" O LEU G1244 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'G' and resid 1257 through 1263 removed outlier: 6.587A pdb=" N GLY G1274 " --> pdb=" O THR G1258 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LEU G1260 " --> pdb=" O LEU G1272 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N LEU G1272 " --> pdb=" O LEU G1260 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N LEU G1262 " --> pdb=" O LEU G1270 " (cutoff:3.500A) removed outlier: 6.108A pdb=" N LEU G1270 " --> pdb=" O LEU G1262 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS G1281 " --> pdb=" O THR G1273 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL G1279 " --> pdb=" O SER G1275 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N ILE G1280 " --> pdb=" O ALA G1297 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ALA G1297 " --> pdb=" O ILE G1280 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ILE G1282 " --> pdb=" O VAL G1295 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'G' and resid 1314 through 1318 removed outlier: 6.734A pdb=" N ASP G1337 " --> pdb=" O VAL G1343 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N VAL G1343 " --> pdb=" O ASP G1337 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'G' and resid 1355 through 1360 Processing sheet with id=AF1, first strand: chain 'G' and resid 1405 through 1409 removed outlier: 4.298A pdb=" N ASN G1407 " --> pdb=" O GLY G1421 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLY G1421 " --> pdb=" O ASN G1407 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N LEU G1418 " --> pdb=" O TRP G1430 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'G' and resid 1461 through 1464 removed outlier: 3.903A pdb=" N CYS G1461 " --> pdb=" O GLY G1474 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN G1463 " --> pdb=" O ALA G1472 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ILE G1478 " --> pdb=" O SER G1490 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N SER G1490 " --> pdb=" O ILE G1478 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N ILE G1480 " --> pdb=" O LEU G1488 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'H' and resid 2094 through 2097 removed outlier: 3.561A pdb=" N ARG H2111 " --> pdb=" O LEU H2127 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'H' and resid 2184 through 2186 Processing sheet with id=AF5, first strand: chain 'I' and resid 27 through 29 removed outlier: 5.141A pdb=" N THR I 13 " --> pdb=" O GLY I 9 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLY I 9 " --> pdb=" O THR I 13 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU I 5 " --> pdb=" O TRP I 17 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ILE I 4 " --> pdb=" O ASN I 301 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASN I 301 " --> pdb=" O ILE I 4 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'I' and resid 37 through 40 removed outlier: 3.933A pdb=" N THR I 49 " --> pdb=" O ARG I 56 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N ARG I 56 " --> pdb=" O THR I 49 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'I' and resid 78 through 82 removed outlier: 6.667A pdb=" N SER I 93 " --> pdb=" O THR I 79 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N VAL I 81 " --> pdb=" O VAL I 91 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N VAL I 91 " --> pdb=" O VAL I 81 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'I' and resid 121 through 124 removed outlier: 3.800A pdb=" N GLU I 121 " --> pdb=" O CYS I 134 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE I 142 " --> pdb=" O HIS I 152 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'I' and resid 162 through 167 removed outlier: 4.456A pdb=" N TYR I 184 " --> pdb=" O ALA I 176 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ASN I 182 " --> pdb=" O ASN I 178 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N CYS I 183 " --> pdb=" O LYS I 202 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N LYS I 202 " --> pdb=" O CYS I 183 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N VAL I 185 " --> pdb=" O VAL I 200 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'I' and resid 222 through 225 Processing sheet with id=AG2, first strand: chain 'I' and resid 253 through 258 removed outlier: 4.316A pdb=" N ASP I 255 " --> pdb=" O ALA I 268 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ALA I 268 " --> pdb=" O ASP I 255 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA I 257 " --> pdb=" O VAL I 266 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N SER I 269 " --> pdb=" O TYR I 273 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N TYR I 273 " --> pdb=" O SER I 269 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N ASP I 278 " --> pdb=" O ILE I 284 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ILE I 284 " --> pdb=" O ASP I 278 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'J' and resid 144 through 147 removed outlier: 6.732A pdb=" N SER J 84 " --> pdb=" O LEU J 173 " (cutoff:3.500A) removed outlier: 8.246A pdb=" N HIS J 175 " --> pdb=" O SER J 84 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ALA J 86 " --> pdb=" O HIS J 175 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N ASN J 177 " --> pdb=" O ALA J 86 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N LEU J 88 " --> pdb=" O ASN J 177 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N TYR J 220 " --> pdb=" O LEU J 265 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'J' and resid 189 through 193 Processing sheet with id=AG5, first strand: chain 'J' and resid 1202 through 1207 removed outlier: 6.854A pdb=" N ILE J1546 " --> pdb=" O LEU J1203 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N SER J1205 " --> pdb=" O VAL J1544 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N VAL J1544 " --> pdb=" O SER J1205 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N ILE J1543 " --> pdb=" O ASN J1538 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ASN J1538 " --> pdb=" O ILE J1543 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N MET J1533 " --> pdb=" O PHE J1527 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N PHE J1527 " --> pdb=" O MET J1533 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N ALA J1535 " --> pdb=" O MET J1525 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N MET J1525 " --> pdb=" O ALA J1535 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N THR J1537 " --> pdb=" O SER J1523 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'J' and resid 1212 through 1217 removed outlier: 6.437A pdb=" N ALA J1227 " --> pdb=" O LYS J1213 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N MET J1215 " --> pdb=" O ILE J1225 " (cutoff:3.500A) removed outlier: 6.602A pdb=" N ILE J1225 " --> pdb=" O MET J1215 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N THR J1232 " --> pdb=" O ASP J1228 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ILE J1233 " --> pdb=" O LYS J1246 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N LYS J1246 " --> pdb=" O ILE J1233 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N VAL J1235 " --> pdb=" O LEU J1244 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'J' and resid 1257 through 1263 removed outlier: 6.572A pdb=" N GLY J1274 " --> pdb=" O THR J1258 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LEU J1260 " --> pdb=" O LEU J1272 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N LEU J1272 " --> pdb=" O LEU J1260 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LEU J1262 " --> pdb=" O LEU J1270 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N LEU J1270 " --> pdb=" O LEU J1262 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LYS J1281 " --> pdb=" O THR J1273 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL J1279 " --> pdb=" O SER J1275 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N SER J1296 " --> pdb=" O ILE J1282 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ARG J1284 " --> pdb=" O ILE J1294 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N ILE J1294 " --> pdb=" O ARG J1284 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'J' and resid 1314 through 1317 removed outlier: 3.525A pdb=" N VAL J1345 " --> pdb=" O VAL J1335 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ASP J1337 " --> pdb=" O VAL J1343 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N VAL J1343 " --> pdb=" O ASP J1337 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'J' and resid 1355 through 1360 removed outlier: 4.413A pdb=" N SER J1376 " --> pdb=" O PHE J1372 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ARG J1392 " --> pdb=" O VAL J1379 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N ASP J1381 " --> pdb=" O MET J1390 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N MET J1390 " --> pdb=" O ASP J1381 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'J' and resid 1405 through 1409 removed outlier: 4.532A pdb=" N ASN J1407 " --> pdb=" O GLY J1421 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLY J1421 " --> pdb=" O ASN J1407 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL J1419 " --> pdb=" O HIS J1409 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N LEU J1418 " --> pdb=" O TRP J1430 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'J' and resid 1461 through 1464 removed outlier: 3.612A pdb=" N CYS J1461 " --> pdb=" O GLY J1474 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLN J1463 " --> pdb=" O ALA J1472 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALA J1472 " --> pdb=" O GLN J1463 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS J1479 " --> pdb=" O THR J1473 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N ILE J1478 " --> pdb=" O SER J1490 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N SER J1490 " --> pdb=" O ILE J1478 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ILE J1480 " --> pdb=" O LEU J1488 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'K' and resid 2094 through 2097 removed outlier: 3.522A pdb=" N ARG K2111 " --> pdb=" O LEU K2127 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N LEU K2177 " --> pdb=" O PRO K2170 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N GLY K2179 " --> pdb=" O ALA K2168 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ALA K2168 " --> pdb=" O GLY K2179 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'K' and resid 2184 through 2186 Processing sheet with id=AH5, first strand: chain 'L' and resid 27 through 29 removed outlier: 5.266A pdb=" N THR L 13 " --> pdb=" O GLY L 9 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY L 9 " --> pdb=" O THR L 13 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N LEU L 5 " --> pdb=" O TRP L 17 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'L' and resid 37 through 40 removed outlier: 3.512A pdb=" N ARG L 37 " --> pdb=" O ALA L 50 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'L' and resid 78 through 82 removed outlier: 6.647A pdb=" N SER L 93 " --> pdb=" O THR L 79 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL L 81 " --> pdb=" O VAL L 91 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N VAL L 91 " --> pdb=" O VAL L 81 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THR L 92 " --> pdb=" O LYS L 100 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LYS L 100 " --> pdb=" O THR L 92 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'L' and resid 119 through 124 Processing sheet with id=AH9, first strand: chain 'L' and resid 162 through 167 removed outlier: 3.866A pdb=" N ASN L 182 " --> pdb=" O ASN L 178 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N CYS L 183 " --> pdb=" O LYS L 202 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N LYS L 202 " --> pdb=" O CYS L 183 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N VAL L 185 " --> pdb=" O VAL L 200 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'L' and resid 210 through 214 removed outlier: 4.879A pdb=" N CYS L 225 " --> pdb=" O THR L 211 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N ILE L 213 " --> pdb=" O ALA L 223 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N ALA L 223 " --> pdb=" O ILE L 213 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'L' and resid 253 through 258 removed outlier: 4.341A pdb=" N ASP L 255 " --> pdb=" O ALA L 268 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ALA L 268 " --> pdb=" O ASP L 255 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL L 274 " --> pdb=" O TYR L 288 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N ASP L 278 " --> pdb=" O ILE L 284 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N ILE L 284 " --> pdb=" O ASP L 278 " (cutoff:3.500A) 5098 hydrogen bonds defined for protein. 14880 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: 57.91 Time building geometry restraints manager: 34.27 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 16894 1.32 - 1.45: 27615 1.45 - 1.58: 59627 1.58 - 1.71: 1 1.71 - 1.83: 772 Bond restraints: 104909 Sorted by residual: bond pdb=" C ASN J 733 " pdb=" O ASN J 733 " ideal model delta sigma weight residual 1.236 1.189 0.047 1.29e-02 6.01e+03 1.33e+01 bond pdb=" C GLU F1992 " pdb=" N PRO F1993 " ideal model delta sigma weight residual 1.336 1.377 -0.041 1.20e-02 6.94e+03 1.16e+01 bond pdb=" C SER H2106 " pdb=" N LYS H2107 " ideal model delta sigma weight residual 1.332 1.372 -0.040 1.24e-02 6.50e+03 1.05e+01 bond pdb=" N GLY J1107 " pdb=" CA GLY J1107 " ideal model delta sigma weight residual 1.443 1.485 -0.042 1.37e-02 5.33e+03 9.43e+00 bond pdb=" C SER E2106 " pdb=" O SER E2106 " ideal model delta sigma weight residual 1.235 1.274 -0.039 1.26e-02 6.30e+03 9.43e+00 ... (remaining 104904 not shown) Histogram of bond angle deviations from ideal: 95.48 - 103.47: 1176 103.47 - 111.45: 45005 111.45 - 119.44: 44721 119.44 - 127.42: 50107 127.42 - 135.41: 1260 Bond angle restraints: 142269 Sorted by residual: angle pdb=" N ILE H 998 " pdb=" CA ILE H 998 " pdb=" C ILE H 998 " ideal model delta sigma weight residual 111.91 105.38 6.53 8.90e-01 1.26e+00 5.38e+01 angle pdb=" C ASP I 238 " pdb=" N ASP I 239 " pdb=" CA ASP I 239 " ideal model delta sigma weight residual 121.54 132.96 -11.42 1.91e+00 2.74e-01 3.57e+01 angle pdb=" CA LEU F1715 " pdb=" CB LEU F1715 " pdb=" CG LEU F1715 " ideal model delta sigma weight residual 116.30 135.41 -19.11 3.50e+00 8.16e-02 2.98e+01 angle pdb=" N GLN G 60 " pdb=" CA GLN G 60 " pdb=" CB GLN G 60 " ideal model delta sigma weight residual 110.16 118.23 -8.07 1.48e+00 4.57e-01 2.97e+01 angle pdb=" N ILE F2368 " pdb=" CA ILE F2368 " pdb=" C ILE F2368 " ideal model delta sigma weight residual 113.71 108.67 5.04 9.50e-01 1.11e+00 2.82e+01 ... (remaining 142264 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 56807 18.00 - 35.99: 5591 35.99 - 53.99: 765 53.99 - 71.99: 179 71.99 - 89.99: 91 Dihedral angle restraints: 63433 sinusoidal: 25693 harmonic: 37740 Sorted by residual: dihedral pdb=" CA CYS B 216 " pdb=" C CYS B 216 " pdb=" N ILE B 217 " pdb=" CA ILE B 217 " ideal model delta harmonic sigma weight residual 180.00 140.20 39.80 0 5.00e+00 4.00e-02 6.34e+01 dihedral pdb=" CA CYS A 216 " pdb=" C CYS A 216 " pdb=" N ILE A 217 " pdb=" CA ILE A 217 " ideal model delta harmonic sigma weight residual 180.00 146.74 33.26 0 5.00e+00 4.00e-02 4.43e+01 dihedral pdb=" CA CYS J 216 " pdb=" C CYS J 216 " pdb=" N ILE J 217 " pdb=" CA ILE J 217 " ideal model delta harmonic sigma weight residual 180.00 147.98 32.02 0 5.00e+00 4.00e-02 4.10e+01 ... (remaining 63430 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.089: 14747 0.089 - 0.178: 1397 0.178 - 0.267: 52 0.267 - 0.355: 4 0.355 - 0.444: 3 Chirality restraints: 16203 Sorted by residual: chirality pdb=" CB ILE G 217 " pdb=" CA ILE G 217 " pdb=" CG1 ILE G 217 " pdb=" CG2 ILE G 217 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.44 2.00e-01 2.50e+01 4.93e+00 chirality pdb=" CB ILE B 217 " pdb=" CA ILE B 217 " pdb=" CG1 ILE B 217 " pdb=" CG2 ILE B 217 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.41 2.00e-01 2.50e+01 4.14e+00 chirality pdb=" CB ILE I 109 " pdb=" CA ILE I 109 " pdb=" CG1 ILE I 109 " pdb=" CG2 ILE I 109 " both_signs ideal model delta sigma weight residual False 2.64 2.26 0.38 2.00e-01 2.50e+01 3.62e+00 ... (remaining 16200 not shown) Planarity restraints: 18059 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO J 550 " -0.073 5.00e-02 4.00e+02 1.10e-01 1.92e+01 pdb=" N PRO J 551 " 0.189 5.00e-02 4.00e+02 pdb=" CA PRO J 551 " -0.058 5.00e-02 4.00e+02 pdb=" CD PRO J 551 " -0.058 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP E 381 " 0.058 5.00e-02 4.00e+02 8.97e-02 1.29e+01 pdb=" N PRO E 382 " -0.155 5.00e-02 4.00e+02 pdb=" CA PRO E 382 " 0.048 5.00e-02 4.00e+02 pdb=" CD PRO E 382 " 0.049 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE F 965 " -0.056 5.00e-02 4.00e+02 8.43e-02 1.14e+01 pdb=" N PRO F 966 " 0.146 5.00e-02 4.00e+02 pdb=" CA PRO F 966 " -0.043 5.00e-02 4.00e+02 pdb=" CD PRO F 966 " -0.047 5.00e-02 4.00e+02 ... (remaining 18056 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.65: 1377 2.65 - 3.21: 95080 3.21 - 3.77: 163720 3.77 - 4.34: 210123 4.34 - 4.90: 337139 Nonbonded interactions: 807439 Sorted by model distance: nonbonded pdb=" N GLU G 630 " pdb=" OE1 GLU G 630 " model vdw 2.083 2.520 nonbonded pdb=" OE1 GLU A 552 " pdb=" OH TYR E 711 " model vdw 2.205 2.440 nonbonded pdb=" O PRO E1857 " pdb=" OG1 THR E1860 " model vdw 2.218 2.440 nonbonded pdb=" OG1 THR J 627 " pdb=" OE2 GLU J 630 " model vdw 2.227 2.440 nonbonded pdb=" O LEU H1116 " pdb=" OG SER H1120 " model vdw 2.227 2.440 ... (remaining 807434 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 'A' and (resid 39 through 240 or (resid 241 and (name N or name CA or nam \ e C or name O or name CB )) or resid 242 or (resid 243 through 245 and (name N o \ r name CA or name C or name O or name CB )) or resid 246 or (resid 247 and (name \ N or name CA or name C or name O or name CB )) or resid 248 through 940 or (res \ id 960 and (name N or name CA or name C or name O or name CB )) or resid 961 thr \ ough 1070 or (resid 1071 and (name N or name CA or name C or name O or name CB ) \ ) or resid 1072 through 1492 or resid 1520 through 1551)) selection = (chain 'B' and (resid 39 through 240 or (resid 241 and (name N or name CA or nam \ e C or name O or name CB )) or resid 242 or (resid 243 through 245 and (name N o \ r name CA or name C or name O or name CB )) or resid 246 or (resid 247 and (name \ N or name CA or name C or name O or name CB )) or resid 248 through 939 or (res \ id 940 and (name N or name CA or name C or name O or name CB )) or resid 960 thr \ ough 1070 or (resid 1071 and (name N or name CA or name C or name O or name CB ) \ ) or resid 1072 through 1442 or resid 1459 through 1551)) selection = (chain 'G' and (resid 39 through 242 or (resid 243 through 245 and (name N or na \ me CA or name C or name O or name CB )) or resid 246 through 939 or (resid 940 a \ nd (name N or name CA or name C or name O or name CB )) or (resid 960 and (name \ N or name CA or name C or name O or name CB )) or resid 961 through 1016 or resi \ d 1069 through 1104 or (resid 1105 through 1106 and (name N or name CA or name C \ or name O or name CB )) or resid 1107 through 1442 or resid 1459 through 1492 o \ r resid 1520 through 1551)) selection = (chain 'J' and (resid 39 through 246 or (resid 247 and (name N or name CA or nam \ e C or name O or name CB )) or resid 248 through 939 or (resid 940 and (name N o \ r name CA or name C or name O or name CB )) or (resid 960 and (name N or name CA \ or name C or name O or name CB )) or resid 961 through 1016 or resid 1069 throu \ gh 1104 or (resid 1105 through 1106 and (name N or name CA or name C or name O o \ r name CB )) or resid 1107 through 1442 or resid 1459 through 1492 or resid 1520 \ through 1551)) } ncs_group { reference = chain 'C' selection = chain 'D' selection = chain 'I' selection = chain 'L' } ncs_group { reference = (chain 'E' and (resid 85 through 2417 or (resid 2418 and (name N or name CA or n \ ame C or name O or name CB )) or resid 2419 through 2474)) selection = chain 'F' } ncs_group { reference = chain 'H' selection = chain 'K' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.170 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 10.320 Check model and map are aligned: 1.160 Set scattering table: 0.740 Process input model: 226.390 Find NCS groups from input model: 6.270 Set up NCS constraints: 0.520 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.540 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 250.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6706 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 : 0.004 0.124 104909 Z= 0.255 Angle : 0.881 19.111 142269 Z= 0.452 Chirality : 0.051 0.444 16203 Planarity : 0.006 0.113 18059 Dihedral : 14.433 89.986 38813 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.16 % Favored : 93.81 % Rotamer: Outliers : 0.12 % Allowed : 0.53 % Favored : 99.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -1.40 (0.07), residues: 12688 helix: -0.19 (0.06), residues: 6673 sheet: -0.53 (0.15), residues: 1158 loop : -2.01 (0.09), residues: 4857 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP H1755 HIS 0.011 0.001 HIS A 918 PHE 0.052 0.002 PHE G 235 TYR 0.039 0.002 TYR E1355 ARG 0.019 0.001 ARG H1958 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2416 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 2402 time to evaluate : 8.737 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: A 59 LYS cc_start: 0.8209 (tppt) cc_final: 0.7835 (tptt) REVERT: A 189 GLU cc_start: 0.6422 (mp0) cc_final: 0.6116 (mp0) REVERT: A 207 ASP cc_start: 0.7119 (t0) cc_final: 0.6540 (t0) REVERT: A 234 LYS cc_start: 0.7549 (pttm) cc_final: 0.7231 (pttm) REVERT: A 241 LYS cc_start: 0.8641 (tppt) cc_final: 0.8238 (tppt) REVERT: A 261 ASP cc_start: 0.6916 (t0) cc_final: 0.6437 (t0) REVERT: A 264 GLN cc_start: 0.7319 (mt0) cc_final: 0.6671 (mt0) REVERT: A 272 GLU cc_start: 0.7256 (pp20) cc_final: 0.6608 (pp20) REVERT: A 377 LYS cc_start: 0.7554 (ttmm) cc_final: 0.7207 (tppt) REVERT: A 411 GLU cc_start: 0.6084 (pm20) cc_final: 0.5829 (pm20) REVERT: A 436 ILE cc_start: 0.8480 (mm) cc_final: 0.8179 (tp) REVERT: A 552 GLU cc_start: 0.6846 (tm-30) cc_final: 0.6576 (tm-30) REVERT: A 623 ASP cc_start: 0.7002 (t0) cc_final: 0.6516 (p0) REVERT: A 796 GLU cc_start: 0.7194 (mm-30) cc_final: 0.6633 (mm-30) REVERT: A 862 MET cc_start: 0.7267 (pmm) cc_final: 0.6872 (pmm) REVERT: A 865 GLU cc_start: 0.8353 (mt-10) cc_final: 0.8036 (mt-10) REVERT: A 902 ASN cc_start: 0.7056 (m-40) cc_final: 0.6748 (m-40) REVERT: A 1011 GLU cc_start: 0.7887 (tm-30) cc_final: 0.7683 (tm-30) REVERT: A 1174 LEU cc_start: 0.7325 (mm) cc_final: 0.7105 (mt) REVERT: A 1221 GLU cc_start: 0.7194 (tm-30) cc_final: 0.6738 (tm-30) REVERT: A 1344 GLU cc_start: 0.7480 (tp30) cc_final: 0.7196 (tp30) REVERT: A 1533 MET cc_start: 0.5201 (mmp) cc_final: 0.4970 (mmp) REVERT: B 52 ASN cc_start: 0.8334 (m110) cc_final: 0.8092 (m-40) REVERT: B 108 ARG cc_start: 0.7587 (ptt-90) cc_final: 0.7377 (ptt-90) REVERT: B 114 ASP cc_start: 0.7798 (t70) cc_final: 0.7381 (t70) REVERT: B 142 ARG cc_start: 0.7134 (mmp-170) cc_final: 0.6899 (mmp-170) REVERT: B 185 THR cc_start: 0.8398 (p) cc_final: 0.7583 (p) REVERT: B 186 LYS cc_start: 0.8594 (mmmt) cc_final: 0.8367 (mmmm) REVERT: B 189 GLU cc_start: 0.6228 (mp0) cc_final: 0.5968 (mp0) REVERT: B 216 CYS cc_start: 0.5263 (m) cc_final: 0.5023 (m) REVERT: B 234 LYS cc_start: 0.7392 (pttm) cc_final: 0.6979 (pttm) REVERT: B 261 ASP cc_start: 0.7509 (t70) cc_final: 0.7027 (t0) REVERT: B 279 GLU cc_start: 0.7615 (tp30) cc_final: 0.7406 (tp30) REVERT: B 343 MET cc_start: 0.7065 (mtm) cc_final: 0.6807 (mtm) REVERT: B 384 MET cc_start: 0.7634 (tpt) cc_final: 0.7268 (tpt) REVERT: B 531 GLU cc_start: 0.6484 (tp30) cc_final: 0.6258 (tp30) REVERT: B 623 ASP cc_start: 0.7189 (t70) cc_final: 0.6667 (p0) REVERT: B 729 LEU cc_start: 0.7873 (tp) cc_final: 0.7480 (tp) REVERT: B 796 GLU cc_start: 0.6754 (pp20) cc_final: 0.6374 (pp20) REVERT: B 822 GLN cc_start: 0.8386 (tt0) cc_final: 0.7785 (tp-100) REVERT: B 826 GLU cc_start: 0.6997 (tp30) cc_final: 0.6315 (tp30) REVERT: B 830 GLN cc_start: 0.7993 (tm-30) cc_final: 0.7618 (tm-30) REVERT: B 862 MET cc_start: 0.7993 (ptp) cc_final: 0.7741 (ptp) REVERT: B 878 LEU cc_start: 0.7800 (mt) cc_final: 0.7521 (mt) REVERT: B 963 ILE cc_start: 0.8232 (tp) cc_final: 0.8017 (tp) REVERT: B 1099 MET cc_start: 0.8470 (tmm) cc_final: 0.8218 (tmm) REVERT: B 1285 ASP cc_start: 0.7664 (m-30) cc_final: 0.7364 (m-30) REVERT: B 1316 GLU cc_start: 0.5722 (pp20) cc_final: 0.5328 (pp20) REVERT: B 1344 GLU cc_start: 0.6896 (tp30) cc_final: 0.6695 (tp30) REVERT: B 1361 ASP cc_start: 0.7537 (t0) cc_final: 0.7120 (p0) REVERT: B 1385 ASP cc_start: 0.7606 (p0) cc_final: 0.7406 (p0) REVERT: B 1441 PHE cc_start: 0.6735 (p90) cc_final: 0.6335 (p90) REVERT: B 1442 VAL cc_start: 0.8543 (p) cc_final: 0.8330 (t) REVERT: B 1525 MET cc_start: 0.6370 (mmp) cc_final: 0.5876 (mmt) REVERT: B 1533 MET cc_start: 0.5280 (tpt) cc_final: 0.4803 (tpt) REVERT: C 90 MET cc_start: 0.5597 (mmp) cc_final: 0.5103 (mmp) REVERT: C 99 ILE cc_start: 0.8020 (mm) cc_final: 0.7803 (mm) REVERT: C 120 ASN cc_start: 0.6860 (t0) cc_final: 0.6618 (t0) REVERT: C 254 TRP cc_start: 0.7525 (m100) cc_final: 0.6519 (m100) REVERT: D 90 MET cc_start: 0.5531 (mmp) cc_final: 0.5173 (mmp) REVERT: D 99 ILE cc_start: 0.7847 (mm) cc_final: 0.7621 (mm) REVERT: D 120 ASN cc_start: 0.7010 (t0) cc_final: 0.6775 (t0) REVERT: D 178 ASN cc_start: 0.6607 (t0) cc_final: 0.6256 (t0) REVERT: D 256 CYS cc_start: 0.7112 (p) cc_final: 0.6571 (p) REVERT: E 161 TYR cc_start: 0.6217 (t80) cc_final: 0.5660 (t80) REVERT: E 347 LYS cc_start: 0.8712 (mmpt) cc_final: 0.8018 (mmmt) REVERT: E 397 TYR cc_start: 0.5361 (m-80) cc_final: 0.5021 (m-80) REVERT: E 648 ILE cc_start: 0.7575 (tp) cc_final: 0.7086 (tp) REVERT: E 656 GLU cc_start: 0.6908 (mp0) cc_final: 0.6590 (mp0) REVERT: E 731 ASN cc_start: 0.7389 (t0) cc_final: 0.7186 (t0) REVERT: E 732 MET cc_start: 0.7623 (tmm) cc_final: 0.6968 (tmm) REVERT: E 795 MET cc_start: 0.8188 (mpp) cc_final: 0.7816 (mpp) REVERT: E 798 TYR cc_start: 0.6409 (m-10) cc_final: 0.6198 (m-80) REVERT: E 828 GLN cc_start: 0.7511 (mp-120) cc_final: 0.7201 (mm-40) REVERT: E 864 ARG cc_start: 0.7694 (ptp90) cc_final: 0.7318 (mtt90) REVERT: E 868 ARG cc_start: 0.7959 (mmp80) cc_final: 0.7643 (mmp80) REVERT: E 879 TYR cc_start: 0.6837 (t80) cc_final: 0.6410 (t80) REVERT: E 944 GLN cc_start: 0.7158 (tp40) cc_final: 0.6797 (tp40) REVERT: E 959 SER cc_start: 0.8812 (p) cc_final: 0.8466 (p) REVERT: E 1056 GLN cc_start: 0.7131 (pp30) cc_final: 0.6752 (pp30) REVERT: E 1103 SER cc_start: 0.6714 (t) cc_final: 0.6501 (t) REVERT: E 1112 LYS cc_start: 0.8446 (mmmm) cc_final: 0.8222 (mmmm) REVERT: E 1253 LYS cc_start: 0.8060 (mppt) cc_final: 0.7775 (mmtt) REVERT: E 1276 GLU cc_start: 0.7464 (mp0) cc_final: 0.6772 (mp0) REVERT: E 1316 GLN cc_start: 0.7734 (tp-100) cc_final: 0.6893 (tp-100) REVERT: E 1317 MET cc_start: 0.7817 (tpp) cc_final: 0.7486 (tpp) REVERT: E 1326 GLU cc_start: 0.7172 (tm-30) cc_final: 0.6962 (tm-30) REVERT: E 1353 LEU cc_start: 0.8580 (tp) cc_final: 0.8374 (tp) REVERT: E 1355 TYR cc_start: 0.7316 (m-80) cc_final: 0.7080 (m-80) REVERT: E 1381 GLN cc_start: 0.7329 (mp10) cc_final: 0.6991 (mp10) REVERT: E 1390 LYS cc_start: 0.8522 (mmmm) cc_final: 0.8080 (tppp) REVERT: E 1432 MET cc_start: 0.7565 (mpp) cc_final: 0.7274 (mpp) REVERT: E 1433 MET cc_start: 0.7651 (ptp) cc_final: 0.7084 (ptp) REVERT: E 1446 GLU cc_start: 0.8315 (mm-30) cc_final: 0.7887 (mm-30) REVERT: E 1467 MET cc_start: 0.8126 (ptp) cc_final: 0.7705 (ptp) REVERT: E 1498 LYS cc_start: 0.8332 (ttpt) cc_final: 0.7870 (ptmm) REVERT: E 1573 MET cc_start: 0.7860 (tmm) cc_final: 0.7588 (tmm) REVERT: E 1578 ASN cc_start: 0.7891 (m110) cc_final: 0.7668 (m110) REVERT: E 1591 TRP cc_start: 0.7645 (t-100) cc_final: 0.7440 (t-100) REVERT: E 1592 GLN cc_start: 0.8052 (pp30) cc_final: 0.7427 (pp30) REVERT: E 1660 TYR cc_start: 0.7691 (t80) cc_final: 0.7230 (t80) REVERT: E 1714 LEU cc_start: 0.8866 (tp) cc_final: 0.8628 (tp) REVERT: E 1721 LYS cc_start: 0.8304 (tptt) cc_final: 0.8029 (tptt) REVERT: E 1739 ASP cc_start: 0.8370 (m-30) cc_final: 0.8110 (m-30) REVERT: E 1755 TRP cc_start: 0.7960 (t-100) cc_final: 0.7137 (t-100) REVERT: E 1759 TRP cc_start: 0.7545 (m100) cc_final: 0.6005 (m100) REVERT: E 1828 PHE cc_start: 0.7821 (m-10) cc_final: 0.7313 (m-10) REVERT: E 1830 HIS cc_start: 0.7606 (t70) cc_final: 0.6583 (t70) REVERT: E 1834 LEU cc_start: 0.8334 (mt) cc_final: 0.8015 (mt) REVERT: E 1863 MET cc_start: 0.7377 (ppp) cc_final: 0.6974 (ppp) REVERT: E 1934 ILE cc_start: 0.8476 (mm) cc_final: 0.8080 (mm) REVERT: E 1936 GLU cc_start: 0.7157 (tm-30) cc_final: 0.6694 (tm-30) REVERT: E 1937 LYS cc_start: 0.8026 (pttp) cc_final: 0.7376 (pptt) REVERT: E 1938 MET cc_start: 0.7846 (mmm) cc_final: 0.7306 (mmm) REVERT: E 1954 HIS cc_start: 0.8343 (t70) cc_final: 0.7973 (t70) REVERT: E 1955 GLU cc_start: 0.7953 (tt0) cc_final: 0.6967 (tp30) REVERT: E 1966 GLN cc_start: 0.7389 (mp10) cc_final: 0.7054 (mp10) REVERT: E 2059 GLN cc_start: 0.7837 (mp-120) cc_final: 0.7632 (mp10) REVERT: E 2064 GLN cc_start: 0.7935 (mp10) cc_final: 0.7694 (pp30) REVERT: E 2098 GLU cc_start: 0.6357 (mp0) cc_final: 0.5226 (mp0) REVERT: E 2109 ARG cc_start: 0.8049 (ttm110) cc_final: 0.7574 (ttm110) REVERT: E 2112 LYS cc_start: 0.8292 (tttt) cc_final: 0.8034 (tttp) REVERT: E 2128 LYS cc_start: 0.7772 (mtmm) cc_final: 0.7461 (mttp) REVERT: E 2156 CYS cc_start: 0.7542 (p) cc_final: 0.6986 (p) REVERT: E 2159 ARG cc_start: 0.8011 (mtm180) cc_final: 0.6993 (mtm180) REVERT: E 2178 LEU cc_start: 0.7852 (mm) cc_final: 0.7312 (mm) REVERT: E 2256 GLU cc_start: 0.7431 (pm20) cc_final: 0.7225 (pm20) REVERT: E 2293 LYS cc_start: 0.8358 (mtmm) cc_final: 0.8076 (mtmm) REVERT: E 2323 MET cc_start: 0.6142 (pmm) cc_final: 0.5826 (pmm) REVERT: E 2328 MET cc_start: 0.7451 (ptp) cc_final: 0.7152 (ptp) REVERT: E 2344 VAL cc_start: 0.8477 (p) cc_final: 0.8247 (m) REVERT: E 2345 MET cc_start: 0.8581 (tpt) cc_final: 0.8241 (tpt) REVERT: E 2356 MET cc_start: 0.7607 (tmm) cc_final: 0.7195 (tmm) REVERT: F 436 MET cc_start: 0.6340 (pmm) cc_final: 0.5921 (pmm) REVERT: F 499 GLU cc_start: 0.8135 (tm-30) cc_final: 0.7732 (pt0) REVERT: F 502 MET cc_start: 0.8059 (tmm) cc_final: 0.7851 (tmm) REVERT: F 596 LEU cc_start: 0.7299 (mt) cc_final: 0.7065 (mt) REVERT: F 656 GLU cc_start: 0.7622 (pm20) cc_final: 0.7052 (pm20) REVERT: F 695 LEU cc_start: 0.7271 (mt) cc_final: 0.6876 (mt) REVERT: F 732 MET cc_start: 0.6956 (tmm) cc_final: 0.6659 (tmm) REVERT: F 803 MET cc_start: 0.7089 (tpt) cc_final: 0.6535 (tpp) REVERT: F 845 GLU cc_start: 0.7809 (mp0) cc_final: 0.7582 (mp0) REVERT: F 879 TYR cc_start: 0.6594 (t80) cc_final: 0.6282 (t80) REVERT: F 947 MET cc_start: 0.7768 (mmm) cc_final: 0.7361 (mmm) REVERT: F 1056 GLN cc_start: 0.6902 (pp30) cc_final: 0.6598 (pp30) REVERT: F 1112 LYS cc_start: 0.8438 (mmmm) cc_final: 0.8094 (mmmm) REVERT: F 1120 SER cc_start: 0.8057 (m) cc_final: 0.7653 (t) REVERT: F 1172 ARG cc_start: 0.7515 (mtt90) cc_final: 0.7278 (ttm110) REVERT: F 1316 GLN cc_start: 0.7688 (tp40) cc_final: 0.6799 (tp40) REVERT: F 1326 GLU cc_start: 0.7157 (tm-30) cc_final: 0.6907 (tm-30) REVERT: F 1328 ASP cc_start: 0.6402 (p0) cc_final: 0.6195 (p0) REVERT: F 1339 LEU cc_start: 0.8032 (tp) cc_final: 0.7810 (tp) REVERT: F 1345 LYS cc_start: 0.8611 (mttt) cc_final: 0.8285 (mttm) REVERT: F 1357 GLU cc_start: 0.7607 (mm-30) cc_final: 0.7055 (tp30) REVERT: F 1361 LEU cc_start: 0.8374 (pp) cc_final: 0.8161 (pp) REVERT: F 1378 GLN cc_start: 0.7955 (mp10) cc_final: 0.7563 (mp10) REVERT: F 1380 HIS cc_start: 0.7536 (m-70) cc_final: 0.7326 (m-70) REVERT: F 1390 LYS cc_start: 0.8095 (mmmm) cc_final: 0.7806 (mmmm) REVERT: F 1430 GLU cc_start: 0.8554 (mp0) cc_final: 0.8339 (mp0) REVERT: F 1432 MET cc_start: 0.7766 (mpp) cc_final: 0.7406 (mpp) REVERT: F 1578 ASN cc_start: 0.7985 (m-40) cc_final: 0.7534 (m-40) REVERT: F 1584 CYS cc_start: 0.7710 (m) cc_final: 0.7169 (m) REVERT: F 1620 LYS cc_start: 0.9085 (mmmt) cc_final: 0.8713 (mmtp) REVERT: F 1624 MET cc_start: 0.7260 (tpt) cc_final: 0.6978 (tpt) REVERT: F 1631 LEU cc_start: 0.9011 (mt) cc_final: 0.8769 (pp) REVERT: F 1657 GLN cc_start: 0.7740 (pm20) cc_final: 0.7512 (pm20) REVERT: F 1722 GLN cc_start: 0.7990 (pm20) cc_final: 0.7769 (pm20) REVERT: F 1739 ASP cc_start: 0.7983 (m-30) cc_final: 0.7716 (m-30) REVERT: F 1766 ASN cc_start: 0.8025 (m-40) cc_final: 0.7593 (m110) REVERT: F 1845 ARG cc_start: 0.8818 (mmt90) cc_final: 0.8524 (mmm-85) REVERT: F 1850 TRP cc_start: 0.7451 (t-100) cc_final: 0.7222 (t-100) REVERT: F 1863 MET cc_start: 0.7611 (ppp) cc_final: 0.7250 (ppp) REVERT: F 1877 GLU cc_start: 0.7645 (mp0) cc_final: 0.7276 (mp0) REVERT: F 1936 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7004 (tp30) REVERT: F 1938 MET cc_start: 0.7414 (mmm) cc_final: 0.7194 (mmm) REVERT: F 1954 HIS cc_start: 0.8152 (t70) cc_final: 0.7887 (t70) REVERT: F 1955 GLU cc_start: 0.6823 (tp30) cc_final: 0.6131 (tp30) REVERT: F 2059 GLN cc_start: 0.7867 (mp10) cc_final: 0.7594 (mp10) REVERT: F 2069 LYS cc_start: 0.8728 (ttmm) cc_final: 0.8502 (ttmm) REVERT: F 2093 LYS cc_start: 0.7264 (tptt) cc_final: 0.6731 (tptt) REVERT: F 2151 GLN cc_start: 0.8173 (pp30) cc_final: 0.7928 (pp30) REVERT: F 2178 LEU cc_start: 0.7128 (mm) cc_final: 0.6901 (mm) REVERT: F 2263 ARG cc_start: 0.7439 (mtt180) cc_final: 0.6718 (mmm-85) REVERT: F 2268 MET cc_start: 0.8002 (tpp) cc_final: 0.7738 (tpp) REVERT: F 2307 ILE cc_start: 0.7669 (mt) cc_final: 0.7241 (mt) REVERT: F 2323 MET cc_start: 0.6655 (pmm) cc_final: 0.6093 (pmm) REVERT: F 2328 MET cc_start: 0.7095 (ptp) cc_final: 0.6839 (ptp) REVERT: F 2351 ASN cc_start: 0.7366 (t160) cc_final: 0.7144 (t0) REVERT: G 57 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7673 (mt-10) REVERT: G 80 GLN cc_start: 0.6532 (mp10) cc_final: 0.6137 (mp10) REVERT: G 135 GLN cc_start: 0.6492 (mm-40) cc_final: 0.6156 (mm-40) REVERT: G 291 CYS cc_start: 0.8381 (m) cc_final: 0.8006 (m) REVERT: G 381 HIS cc_start: 0.7934 (m-70) cc_final: 0.7573 (m-70) REVERT: G 620 MET cc_start: 0.7362 (mtp) cc_final: 0.7112 (mtt) REVERT: G 630 GLU cc_start: 0.7580 (OUTLIER) cc_final: 0.7314 (pm20) REVERT: G 788 LYS cc_start: 0.8192 (tmtt) cc_final: 0.7955 (tptp) REVERT: G 816 GLU cc_start: 0.7159 (tp30) cc_final: 0.6803 (tp30) REVERT: G 826 GLU cc_start: 0.8162 (tp30) cc_final: 0.7021 (tp30) REVERT: G 827 GLU cc_start: 0.7037 (mt-10) cc_final: 0.6737 (mt-10) REVERT: G 835 GLN cc_start: 0.7459 (tm-30) cc_final: 0.7216 (tm-30) REVERT: G 869 ARG cc_start: 0.7693 (mtm110) cc_final: 0.7319 (mtm-85) REVERT: G 937 GLU cc_start: 0.6803 (pp20) cc_final: 0.6303 (pp20) REVERT: G 1010 MET cc_start: 0.7445 (tpt) cc_final: 0.7211 (tpt) REVERT: G 1070 MET cc_start: 0.7073 (ppp) cc_final: 0.6482 (ppp) REVERT: G 1106 LYS cc_start: 0.6658 (OUTLIER) cc_final: 0.5326 (mmpt) REVERT: G 1207 ASN cc_start: 0.7086 (t0) cc_final: 0.6721 (t0) REVERT: G 1219 GLN cc_start: 0.8254 (tm-30) cc_final: 0.7931 (tm-30) REVERT: G 1426 VAL cc_start: 0.7745 (m) cc_final: 0.7466 (p) REVERT: H 927 MET cc_start: 0.7530 (ptp) cc_final: 0.6938 (ptp) REVERT: H 931 ASN cc_start: 0.7935 (p0) cc_final: 0.7531 (p0) REVERT: H 947 MET cc_start: 0.7970 (mpp) cc_final: 0.7681 (mpp) REVERT: H 951 GLN cc_start: 0.7806 (pp30) cc_final: 0.7274 (tm-30) REVERT: H 952 ASN cc_start: 0.7994 (m-40) cc_final: 0.7611 (m-40) REVERT: H 982 PHE cc_start: 0.7282 (t80) cc_final: 0.7005 (t80) REVERT: H 991 ILE cc_start: 0.7841 (mt) cc_final: 0.7626 (mt) REVERT: H 1005 ILE cc_start: 0.7575 (mt) cc_final: 0.7353 (mt) REVERT: H 1013 PHE cc_start: 0.6470 (m-80) cc_final: 0.5958 (m-80) REVERT: H 1038 LYS cc_start: 0.8101 (tmtt) cc_final: 0.7138 (tmtt) REVERT: H 1085 MET cc_start: 0.7546 (mmp) cc_final: 0.7238 (mmp) REVERT: H 1091 MET cc_start: 0.8083 (ptm) cc_final: 0.7588 (ptm) REVERT: H 1094 TYR cc_start: 0.6660 (m-80) cc_final: 0.6420 (m-80) REVERT: H 1114 ILE cc_start: 0.7896 (pt) cc_final: 0.7604 (mt) REVERT: H 1119 MET cc_start: 0.6884 (mmp) cc_final: 0.6593 (mmm) REVERT: H 1339 LEU cc_start: 0.8472 (mt) cc_final: 0.8179 (mt) REVERT: H 1355 TYR cc_start: 0.8175 (m-10) cc_final: 0.7954 (m-10) REVERT: H 1717 ARG cc_start: 0.7227 (ptp90) cc_final: 0.6830 (tmm-80) REVERT: H 1842 ASP cc_start: 0.8463 (m-30) cc_final: 0.8115 (m-30) REVERT: H 1850 TRP cc_start: 0.6854 (t-100) cc_final: 0.5988 (t-100) REVERT: H 1976 ARG cc_start: 0.8021 (pmt-80) cc_final: 0.7725 (pmt-80) REVERT: H 1978 PHE cc_start: 0.8013 (t80) cc_final: 0.7800 (t80) REVERT: H 2005 LEU cc_start: 0.7903 (tp) cc_final: 0.7688 (mt) REVERT: H 2023 GLU cc_start: 0.7833 (pm20) cc_final: 0.7466 (pp20) REVERT: H 2107 LYS cc_start: 0.8161 (tmmt) cc_final: 0.7866 (tmmt) REVERT: H 2124 LYS cc_start: 0.7691 (ptmm) cc_final: 0.6870 (pttp) REVERT: H 2183 ASN cc_start: 0.7600 (t0) cc_final: 0.7238 (t0) REVERT: H 2226 GLU cc_start: 0.8197 (mp0) cc_final: 0.7275 (pm20) REVERT: H 2228 PHE cc_start: 0.8457 (t80) cc_final: 0.7812 (t80) REVERT: H 2246 LEU cc_start: 0.7940 (mt) cc_final: 0.7600 (mt) REVERT: H 2259 THR cc_start: 0.8570 (p) cc_final: 0.8177 (p) REVERT: H 2261 TYR cc_start: 0.7859 (t80) cc_final: 0.7409 (t80) REVERT: H 2263 ARG cc_start: 0.8136 (pmt-80) cc_final: 0.7816 (pmt-80) REVERT: H 2268 MET cc_start: 0.7674 (tpt) cc_final: 0.6187 (tpt) REVERT: H 2296 HIS cc_start: 0.7557 (m90) cc_final: 0.6607 (m-70) REVERT: H 2345 MET cc_start: 0.8430 (mmp) cc_final: 0.8174 (mmp) REVERT: H 2423 MET cc_start: 0.7141 (tmm) cc_final: 0.6857 (tmm) REVERT: H 2426 LEU cc_start: 0.9179 (mt) cc_final: 0.8922 (mt) REVERT: H 2471 CYS cc_start: 0.5687 (t) cc_final: 0.5454 (t) REVERT: I 88 ARG cc_start: 0.6386 (mmp80) cc_final: 0.6079 (mmp80) REVERT: I 90 MET cc_start: 0.7537 (mmp) cc_final: 0.7205 (mmp) REVERT: I 251 ARG cc_start: 0.7685 (mmt90) cc_final: 0.7484 (mmt90) REVERT: J 57 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7671 (mt-10) REVERT: J 154 GLU cc_start: 0.7326 (tp30) cc_final: 0.6994 (tp30) REVERT: J 161 ASN cc_start: 0.6655 (m-40) cc_final: 0.6432 (t0) REVERT: J 367 TRP cc_start: 0.7702 (t60) cc_final: 0.7489 (t60) REVERT: J 372 ARG cc_start: 0.7213 (ttm-80) cc_final: 0.6427 (tpp-160) REVERT: J 533 ASN cc_start: 0.7724 (m-40) cc_final: 0.7164 (m-40) REVERT: J 599 LYS cc_start: 0.7988 (ttpp) cc_final: 0.7749 (ttmm) REVERT: J 784 GLU cc_start: 0.6464 (tp30) cc_final: 0.6187 (tp30) REVERT: J 792 ASP cc_start: 0.6998 (p0) cc_final: 0.6555 (p0) REVERT: J 826 GLU cc_start: 0.8000 (tp30) cc_final: 0.7353 (tp30) REVERT: J 827 GLU cc_start: 0.6845 (mt-10) cc_final: 0.6536 (mt-10) REVERT: J 1105 LYS cc_start: 0.8418 (OUTLIER) cc_final: 0.6239 (mttp) REVERT: J 1106 LYS cc_start: 0.6904 (OUTLIER) cc_final: 0.4064 (mmpt) REVERT: J 1219 GLN cc_start: 0.7707 (pp30) cc_final: 0.7241 (pp30) REVERT: J 1268 SER cc_start: 0.8155 (t) cc_final: 0.7909 (m) REVERT: J 1358 LEU cc_start: 0.7403 (tp) cc_final: 0.7169 (tp) REVERT: J 1525 MET cc_start: 0.5957 (ppp) cc_final: 0.5415 (ppp) REVERT: K 914 ASN cc_start: 0.8090 (p0) cc_final: 0.7765 (t0) REVERT: K 947 MET cc_start: 0.7636 (mpp) cc_final: 0.7145 (mpp) REVERT: K 952 ASN cc_start: 0.8389 (m-40) cc_final: 0.7994 (m-40) REVERT: K 960 PHE cc_start: 0.7045 (m-80) cc_final: 0.6652 (m-80) REVERT: K 982 PHE cc_start: 0.7648 (t80) cc_final: 0.7375 (t80) REVERT: K 983 TYR cc_start: 0.6068 (m-10) cc_final: 0.5578 (m-10) REVERT: K 1043 GLU cc_start: 0.7821 (mp0) cc_final: 0.7142 (pm20) REVERT: K 1085 MET cc_start: 0.7808 (mmp) cc_final: 0.7330 (mmp) REVERT: K 1090 ARG cc_start: 0.8046 (tpt170) cc_final: 0.7446 (tpp-160) REVERT: K 1091 MET cc_start: 0.8001 (ptt) cc_final: 0.7637 (ptt) REVERT: K 1099 LEU cc_start: 0.9141 (pp) cc_final: 0.8836 (tt) REVERT: K 1125 GLN cc_start: 0.7252 (pp30) cc_final: 0.7040 (pp30) REVERT: K 1143 MET cc_start: 0.7393 (ptp) cc_final: 0.7164 (ptp) REVERT: K 1166 LYS cc_start: 0.7574 (tptp) cc_final: 0.7352 (tptp) REVERT: K 1282 PHE cc_start: 0.7693 (t80) cc_final: 0.7250 (t80) REVERT: K 1302 CYS cc_start: 0.8021 (m) cc_final: 0.7770 (m) REVERT: K 1355 TYR cc_start: 0.7896 (m-10) cc_final: 0.7651 (m-10) REVERT: K 1842 ASP cc_start: 0.8387 (m-30) cc_final: 0.8090 (m-30) REVERT: K 1956 LEU cc_start: 0.8391 (mt) cc_final: 0.8184 (mt) REVERT: K 1962 LEU cc_start: 0.7695 (tp) cc_final: 0.7384 (tp) REVERT: K 1965 GLU cc_start: 0.8012 (pt0) cc_final: 0.7708 (mm-30) REVERT: K 1991 LEU cc_start: 0.8527 (mt) cc_final: 0.8324 (mt) REVERT: K 2127 LEU cc_start: 0.7517 (tp) cc_final: 0.7304 (tp) REVERT: K 2192 ARG cc_start: 0.7818 (tpm170) cc_final: 0.7345 (tpm170) REVERT: K 2193 GLU cc_start: 0.7108 (pm20) cc_final: 0.6907 (pm20) REVERT: K 2209 MET cc_start: 0.7921 (tmm) cc_final: 0.7391 (tmm) REVERT: K 2228 PHE cc_start: 0.7846 (t80) cc_final: 0.7458 (t80) REVERT: K 2256 GLU cc_start: 0.7852 (pm20) cc_final: 0.7572 (pm20) REVERT: K 2258 ARG cc_start: 0.8058 (ppt170) cc_final: 0.7673 (ppt170) REVERT: K 2261 TYR cc_start: 0.7517 (t80) cc_final: 0.7220 (t80) REVERT: K 2268 MET cc_start: 0.8168 (tpt) cc_final: 0.6571 (tpt) REVERT: K 2296 HIS cc_start: 0.7124 (m170) cc_final: 0.6363 (m170) REVERT: K 2314 GLU cc_start: 0.6161 (pt0) cc_final: 0.5207 (tt0) REVERT: K 2323 MET cc_start: 0.7300 (tpt) cc_final: 0.7049 (tpt) REVERT: K 2426 LEU cc_start: 0.9060 (mt) cc_final: 0.8839 (mt) REVERT: K 2452 LYS cc_start: 0.8042 (tttt) cc_final: 0.7511 (pttt) REVERT: L 12 HIS cc_start: 0.7139 (t-90) cc_final: 0.6344 (t-90) REVERT: L 88 ARG cc_start: 0.6686 (mmp80) cc_final: 0.6247 (mmp80) REVERT: L 178 ASN cc_start: 0.7040 (t0) cc_final: 0.6816 (t0) outliers start: 14 outliers final: 5 residues processed: 2411 average time/residue: 0.9263 time to fit residues: 3824.1628 Evaluate side-chains 2219 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 2210 time to evaluate : 8.607 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 209 GLN Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain G residue 630 GLU Chi-restraints excluded: chain G residue 1104 SER Chi-restraints excluded: chain G residue 1106 LYS Chi-restraints excluded: chain G residue 1108 PRO Chi-restraints excluded: chain J residue 1104 SER Chi-restraints excluded: chain J residue 1105 LYS Chi-restraints excluded: chain J residue 1106 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 1079 optimal weight: 0.8980 chunk 968 optimal weight: 0.2980 chunk 537 optimal weight: 50.0000 chunk 330 optimal weight: 0.9990 chunk 653 optimal weight: 8.9990 chunk 517 optimal weight: 10.0000 chunk 1001 optimal weight: 30.0000 chunk 387 optimal weight: 0.5980 chunk 609 optimal weight: 0.0060 chunk 745 optimal weight: 5.9990 chunk 1160 optimal weight: 5.9990 overall best weight: 0.5598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 68 GLN ** A 757 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN ** A 823 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1530 HIS B 60 GLN B 209 GLN B 813 GLN B 822 GLN ** B1406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN E 456 GLN ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1222 GLN ** E1241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1310 ASN ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1941 HIS ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2211 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 748 ASN ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2011 GLN ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 227 ASN G 533 ASN G 553 GLN G 870 HIS G1153 GLN ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 997 HIS ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2194 HIS J 553 GLN ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1319 GLN ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1354 HIS ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1977 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2343 ASN ** L 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6715 moved from start: 0.0957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 104909 Z= 0.167 Angle : 0.642 13.423 142269 Z= 0.319 Chirality : 0.042 0.218 16203 Planarity : 0.005 0.064 18059 Dihedral : 5.024 54.017 13763 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 11.92 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.80 % Favored : 94.18 % Rotamer: Outliers : 1.09 % Allowed : 9.35 % Favored : 89.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.89 (0.07), residues: 12688 helix: 0.36 (0.06), residues: 6700 sheet: -0.56 (0.15), residues: 1183 loop : -1.92 (0.09), residues: 4805 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP H1967 HIS 0.013 0.001 HIS E1941 PHE 0.052 0.001 PHE H2143 TYR 0.032 0.001 TYR E1487 ARG 0.009 0.000 ARG B 567 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2434 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 125 poor density : 2309 time to evaluate : 8.583 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: A 93 LEU cc_start: 0.8392 (mp) cc_final: 0.8152 (mm) REVERT: A 234 LYS cc_start: 0.7475 (pttm) cc_final: 0.7123 (pttm) REVERT: A 241 LYS cc_start: 0.8644 (tppt) cc_final: 0.8227 (tppt) REVERT: A 261 ASP cc_start: 0.6924 (t0) cc_final: 0.6182 (t0) REVERT: A 272 GLU cc_start: 0.7438 (pp20) cc_final: 0.7096 (pp20) REVERT: A 295 ILE cc_start: 0.8316 (OUTLIER) cc_final: 0.8045 (tp) REVERT: A 363 ASP cc_start: 0.7391 (t0) cc_final: 0.6927 (t0) REVERT: A 411 GLU cc_start: 0.6005 (pm20) cc_final: 0.5782 (pm20) REVERT: A 414 ASP cc_start: 0.7475 (t0) cc_final: 0.7149 (t0) REVERT: A 436 ILE cc_start: 0.8434 (mm) cc_final: 0.8057 (tp) REVERT: A 552 GLU cc_start: 0.6878 (tm-30) cc_final: 0.6592 (tm-30) REVERT: A 623 ASP cc_start: 0.7064 (t0) cc_final: 0.6552 (p0) REVERT: A 825 PHE cc_start: 0.8467 (OUTLIER) cc_final: 0.7359 (t80) REVERT: A 862 MET cc_start: 0.7346 (pmm) cc_final: 0.6644 (pmm) REVERT: A 865 GLU cc_start: 0.8424 (mt-10) cc_final: 0.8069 (mt-10) REVERT: A 872 GLN cc_start: 0.7816 (OUTLIER) cc_final: 0.7365 (pm20) REVERT: A 902 ASN cc_start: 0.7002 (m-40) cc_final: 0.6719 (m-40) REVERT: A 1156 GLN cc_start: 0.7456 (mt0) cc_final: 0.7232 (mt0) REVERT: A 1213 LYS cc_start: 0.7156 (OUTLIER) cc_final: 0.6819 (mptt) REVERT: A 1221 GLU cc_start: 0.7240 (tm-30) cc_final: 0.6584 (tm-30) REVERT: A 1344 GLU cc_start: 0.7259 (tp30) cc_final: 0.7003 (tp30) REVERT: A 1390 MET cc_start: 0.3441 (tpp) cc_final: 0.3184 (tpt) REVERT: A 1524 SER cc_start: 0.6697 (p) cc_final: 0.6415 (p) REVERT: A 1528 HIS cc_start: 0.6595 (t-90) cc_final: 0.6101 (t-90) REVERT: A 1532 MET cc_start: 0.7078 (mpp) cc_final: 0.5842 (mmt) REVERT: B 52 ASN cc_start: 0.8336 (m110) cc_final: 0.8080 (m-40) REVERT: B 185 THR cc_start: 0.8366 (p) cc_final: 0.7439 (p) REVERT: B 186 LYS cc_start: 0.8578 (mmmt) cc_final: 0.8369 (mmmm) REVERT: B 234 LYS cc_start: 0.7318 (pttm) cc_final: 0.6987 (pttt) REVERT: B 343 MET cc_start: 0.7032 (mtm) cc_final: 0.6814 (mtm) REVERT: B 384 MET cc_start: 0.7574 (tpt) cc_final: 0.7177 (tpt) REVERT: B 567 ARG cc_start: 0.7928 (ttm110) cc_final: 0.7281 (ttm110) REVERT: B 623 ASP cc_start: 0.7181 (t70) cc_final: 0.6687 (p0) REVERT: B 729 LEU cc_start: 0.7438 (tp) cc_final: 0.7038 (tp) REVERT: B 796 GLU cc_start: 0.6803 (pp20) cc_final: 0.6574 (tt0) REVERT: B 825 PHE cc_start: 0.7894 (OUTLIER) cc_final: 0.6860 (t80) REVERT: B 826 GLU cc_start: 0.7073 (tp30) cc_final: 0.6489 (tp30) REVERT: B 862 MET cc_start: 0.8064 (ptp) cc_final: 0.7522 (ptp) REVERT: B 963 ILE cc_start: 0.8301 (tp) cc_final: 0.8058 (tp) REVERT: B 1099 MET cc_start: 0.8441 (tmm) cc_final: 0.8215 (tmm) REVERT: B 1186 GLU cc_start: 0.7111 (tp30) cc_final: 0.6348 (tm-30) REVERT: B 1221 GLU cc_start: 0.7485 (tm-30) cc_final: 0.6858 (tm-30) REVERT: B 1285 ASP cc_start: 0.7630 (m-30) cc_final: 0.7344 (m-30) REVERT: B 1361 ASP cc_start: 0.7532 (t0) cc_final: 0.7028 (p0) REVERT: B 1385 ASP cc_start: 0.7609 (p0) cc_final: 0.7350 (p0) REVERT: B 1525 MET cc_start: 0.6347 (mmp) cc_final: 0.5794 (mmt) REVERT: C 90 MET cc_start: 0.5523 (mmp) cc_final: 0.5033 (mmp) REVERT: C 120 ASN cc_start: 0.6683 (t0) cc_final: 0.6381 (t0) REVERT: C 254 TRP cc_start: 0.7462 (m100) cc_final: 0.6142 (m100) REVERT: D 53 GLN cc_start: 0.7571 (pp30) cc_final: 0.7019 (pp30) REVERT: D 90 MET cc_start: 0.5501 (mmp) cc_final: 0.5151 (mmp) REVERT: D 99 ILE cc_start: 0.7938 (mm) cc_final: 0.7705 (mm) REVERT: D 120 ASN cc_start: 0.6965 (t0) cc_final: 0.6646 (t0) REVERT: D 178 ASN cc_start: 0.6343 (t0) cc_final: 0.6008 (t0) REVERT: D 256 CYS cc_start: 0.6939 (p) cc_final: 0.6613 (p) REVERT: E 129 ASN cc_start: 0.8437 (m-40) cc_final: 0.8215 (m-40) REVERT: E 161 TYR cc_start: 0.6090 (t80) cc_final: 0.5673 (t80) REVERT: E 347 LYS cc_start: 0.8580 (mmpt) cc_final: 0.7946 (mmmt) REVERT: E 489 LEU cc_start: 0.7331 (mm) cc_final: 0.7052 (mm) REVERT: E 648 ILE cc_start: 0.7599 (tp) cc_final: 0.7200 (tp) REVERT: E 737 GLU cc_start: 0.6703 (mm-30) cc_final: 0.6287 (mm-30) REVERT: E 795 MET cc_start: 0.8044 (mpp) cc_final: 0.7760 (mpp) REVERT: E 828 GLN cc_start: 0.7390 (mp-120) cc_final: 0.7166 (mm-40) REVERT: E 864 ARG cc_start: 0.7763 (ptp90) cc_final: 0.7417 (mtt90) REVERT: E 868 ARG cc_start: 0.7994 (mmp80) cc_final: 0.7612 (mmt-90) REVERT: E 879 TYR cc_start: 0.6723 (t80) cc_final: 0.6375 (t80) REVERT: E 927 MET cc_start: 0.7113 (mmm) cc_final: 0.6900 (mmm) REVERT: E 944 GLN cc_start: 0.7165 (tp40) cc_final: 0.6809 (tp40) REVERT: E 959 SER cc_start: 0.8838 (p) cc_final: 0.8520 (p) REVERT: E 972 MET cc_start: 0.7962 (mmm) cc_final: 0.7678 (mmt) REVERT: E 1056 GLN cc_start: 0.7171 (pp30) cc_final: 0.6773 (pp30) REVERT: E 1103 SER cc_start: 0.6755 (t) cc_final: 0.6541 (t) REVERT: E 1112 LYS cc_start: 0.8392 (mmmm) cc_final: 0.8150 (mmmm) REVERT: E 1143 MET cc_start: 0.4238 (ppp) cc_final: 0.3809 (ppp) REVERT: E 1222 GLN cc_start: 0.7081 (OUTLIER) cc_final: 0.6523 (pp30) REVERT: E 1253 LYS cc_start: 0.8164 (mppt) cc_final: 0.7826 (mmtp) REVERT: E 1273 LEU cc_start: 0.8622 (tt) cc_final: 0.8113 (tp) REVERT: E 1276 GLU cc_start: 0.7481 (mp0) cc_final: 0.6836 (mp0) REVERT: E 1316 GLN cc_start: 0.7651 (tp-100) cc_final: 0.6852 (tp-100) REVERT: E 1355 TYR cc_start: 0.7422 (m-80) cc_final: 0.7149 (m-80) REVERT: E 1372 LEU cc_start: 0.8384 (OUTLIER) cc_final: 0.8091 (mm) REVERT: E 1381 GLN cc_start: 0.7329 (mp10) cc_final: 0.7028 (mp10) REVERT: E 1390 LYS cc_start: 0.8363 (mmmm) cc_final: 0.7882 (tppp) REVERT: E 1432 MET cc_start: 0.7571 (mpp) cc_final: 0.7139 (mpp) REVERT: E 1433 MET cc_start: 0.7651 (ptp) cc_final: 0.7120 (ptp) REVERT: E 1446 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7923 (mm-30) REVERT: E 1448 LEU cc_start: 0.8245 (mt) cc_final: 0.7965 (mt) REVERT: E 1467 MET cc_start: 0.8201 (ptp) cc_final: 0.7710 (ptp) REVERT: E 1498 LYS cc_start: 0.8263 (ttpt) cc_final: 0.7932 (ptmm) REVERT: E 1553 GLU cc_start: 0.7394 (tm-30) cc_final: 0.6753 (tm-30) REVERT: E 1556 GLU cc_start: 0.8013 (pp20) cc_final: 0.7785 (pp20) REVERT: E 1573 MET cc_start: 0.7049 (tmm) cc_final: 0.6753 (tmm) REVERT: E 1577 TRP cc_start: 0.7238 (m-90) cc_final: 0.6966 (m-90) REVERT: E 1592 GLN cc_start: 0.8035 (pp30) cc_final: 0.7452 (pp30) REVERT: E 1628 LYS cc_start: 0.8514 (mmtm) cc_final: 0.8063 (mmmt) REVERT: E 1657 GLN cc_start: 0.7934 (pm20) cc_final: 0.7588 (pm20) REVERT: E 1660 TYR cc_start: 0.7884 (t80) cc_final: 0.6977 (t80) REVERT: E 1711 TYR cc_start: 0.8118 (m-80) cc_final: 0.7432 (m-80) REVERT: E 1722 GLN cc_start: 0.8473 (pm20) cc_final: 0.8095 (pm20) REVERT: E 1759 TRP cc_start: 0.7540 (m100) cc_final: 0.5995 (m100) REVERT: E 1828 PHE cc_start: 0.7730 (m-10) cc_final: 0.7180 (m-10) REVERT: E 1830 HIS cc_start: 0.7603 (t70) cc_final: 0.6440 (t70) REVERT: E 1834 LEU cc_start: 0.8297 (mt) cc_final: 0.7919 (mt) REVERT: E 1850 TRP cc_start: 0.7223 (t-100) cc_final: 0.6836 (t-100) REVERT: E 1863 MET cc_start: 0.7577 (ppp) cc_final: 0.7104 (ppp) REVERT: E 1916 LEU cc_start: 0.8261 (mt) cc_final: 0.7982 (mt) REVERT: E 1934 ILE cc_start: 0.8514 (mm) cc_final: 0.8073 (mm) REVERT: E 1936 GLU cc_start: 0.7173 (tm-30) cc_final: 0.6637 (tm-30) REVERT: E 1937 LYS cc_start: 0.8154 (pttp) cc_final: 0.7451 (pptt) REVERT: E 1954 HIS cc_start: 0.8487 (t70) cc_final: 0.8129 (t70) REVERT: E 1955 GLU cc_start: 0.7805 (tt0) cc_final: 0.6801 (tp30) REVERT: E 1966 GLN cc_start: 0.7469 (mp10) cc_final: 0.7207 (mp10) REVERT: E 2044 TYR cc_start: 0.7303 (m-80) cc_final: 0.6888 (m-80) REVERT: E 2059 GLN cc_start: 0.7622 (mp-120) cc_final: 0.7224 (mp10) REVERT: E 2069 LYS cc_start: 0.6810 (ptpp) cc_final: 0.6541 (ptpp) REVERT: E 2098 GLU cc_start: 0.6602 (mp0) cc_final: 0.5710 (mp0) REVERT: E 2109 ARG cc_start: 0.7966 (ttm110) cc_final: 0.7560 (ttm110) REVERT: E 2112 LYS cc_start: 0.8224 (tttt) cc_final: 0.7829 (tttp) REVERT: E 2128 LYS cc_start: 0.7804 (mtmm) cc_final: 0.7539 (mttp) REVERT: E 2178 LEU cc_start: 0.7638 (mm) cc_final: 0.7222 (mm) REVERT: E 2183 ASN cc_start: 0.7538 (p0) cc_final: 0.7203 (p0) REVERT: E 2238 GLN cc_start: 0.7153 (mm-40) cc_final: 0.6885 (mm-40) REVERT: E 2256 GLU cc_start: 0.7463 (pm20) cc_final: 0.7246 (pm20) REVERT: E 2289 ARG cc_start: 0.7655 (mpp80) cc_final: 0.7216 (ptp90) REVERT: E 2293 LYS cc_start: 0.8199 (mtmm) cc_final: 0.7988 (mtmm) REVERT: E 2344 VAL cc_start: 0.8472 (p) cc_final: 0.8191 (m) REVERT: E 2345 MET cc_start: 0.8580 (tpt) cc_final: 0.8370 (tpt) REVERT: E 2350 ASP cc_start: 0.7269 (m-30) cc_final: 0.6855 (m-30) REVERT: E 2356 MET cc_start: 0.7375 (tmm) cc_final: 0.7028 (tmm) REVERT: F 190 MET cc_start: 0.3565 (mmp) cc_final: 0.3215 (mmt) REVERT: F 421 ILE cc_start: 0.7209 (pt) cc_final: 0.6991 (pt) REVERT: F 436 MET cc_start: 0.6167 (pmm) cc_final: 0.5829 (pmm) REVERT: F 444 ARG cc_start: 0.6667 (tmt-80) cc_final: 0.6150 (tmt-80) REVERT: F 454 ARG cc_start: 0.8149 (tpp-160) cc_final: 0.7591 (tpp-160) REVERT: F 458 GLU cc_start: 0.7817 (tm-30) cc_final: 0.7219 (tp30) REVERT: F 499 GLU cc_start: 0.8160 (tm-30) cc_final: 0.7619 (pt0) REVERT: F 592 GLU cc_start: 0.6521 (tp30) cc_final: 0.6270 (tp30) REVERT: F 656 GLU cc_start: 0.7520 (pm20) cc_final: 0.6967 (pm20) REVERT: F 722 GLU cc_start: 0.7167 (tp30) cc_final: 0.6901 (mm-30) REVERT: F 732 MET cc_start: 0.6819 (tmm) cc_final: 0.6466 (tmm) REVERT: F 803 MET cc_start: 0.7204 (tpt) cc_final: 0.6413 (tpp) REVERT: F 828 GLN cc_start: 0.8093 (mp10) cc_final: 0.7514 (mp10) REVERT: F 845 GLU cc_start: 0.7708 (mp0) cc_final: 0.7363 (mp0) REVERT: F 873 LEU cc_start: 0.8319 (mt) cc_final: 0.8104 (mm) REVERT: F 879 TYR cc_start: 0.6856 (t80) cc_final: 0.6291 (t80) REVERT: F 998 ILE cc_start: 0.7894 (tp) cc_final: 0.7511 (pt) REVERT: F 1013 PHE cc_start: 0.6679 (t80) cc_final: 0.6370 (t80) REVERT: F 1056 GLN cc_start: 0.6855 (pp30) cc_final: 0.6483 (pp30) REVERT: F 1112 LYS cc_start: 0.8214 (mmmm) cc_final: 0.8008 (mmmm) REVERT: F 1113 ASN cc_start: 0.8181 (t0) cc_final: 0.7799 (t0) REVERT: F 1253 LYS cc_start: 0.8292 (mppt) cc_final: 0.7877 (mmtp) REVERT: F 1316 GLN cc_start: 0.7715 (tp40) cc_final: 0.6805 (tp40) REVERT: F 1323 GLU cc_start: 0.8177 (tp30) cc_final: 0.7969 (tp30) REVERT: F 1326 GLU cc_start: 0.7298 (tm-30) cc_final: 0.7020 (tm-30) REVERT: F 1328 ASP cc_start: 0.6490 (p0) cc_final: 0.6124 (p0) REVERT: F 1357 GLU cc_start: 0.7539 (mm-30) cc_final: 0.7090 (mm-30) REVERT: F 1378 GLN cc_start: 0.8033 (mp10) cc_final: 0.7636 (mp10) REVERT: F 1380 HIS cc_start: 0.7562 (m-70) cc_final: 0.7321 (m-70) REVERT: F 1430 GLU cc_start: 0.8511 (mp0) cc_final: 0.8263 (mp0) REVERT: F 1432 MET cc_start: 0.7804 (mpp) cc_final: 0.7370 (mpp) REVERT: F 1574 ARG cc_start: 0.7778 (mpp-170) cc_final: 0.7454 (mpp-170) REVERT: F 1578 ASN cc_start: 0.7984 (m-40) cc_final: 0.7586 (m-40) REVERT: F 1584 CYS cc_start: 0.7747 (m) cc_final: 0.7233 (m) REVERT: F 1620 LYS cc_start: 0.9070 (mmmt) cc_final: 0.8859 (mmmm) REVERT: F 1624 MET cc_start: 0.7460 (tpt) cc_final: 0.7209 (tpt) REVERT: F 1631 LEU cc_start: 0.8980 (mt) cc_final: 0.8764 (pp) REVERT: F 1711 TYR cc_start: 0.8217 (m-80) cc_final: 0.7768 (m-80) REVERT: F 1722 GLN cc_start: 0.7853 (pm20) cc_final: 0.7648 (pm20) REVERT: F 1739 ASP cc_start: 0.7970 (m-30) cc_final: 0.7695 (m-30) REVERT: F 1766 ASN cc_start: 0.7981 (m-40) cc_final: 0.7500 (m110) REVERT: F 1845 ARG cc_start: 0.8792 (mmt90) cc_final: 0.8501 (mmm-85) REVERT: F 1863 MET cc_start: 0.7641 (ppp) cc_final: 0.7270 (ppp) REVERT: F 1877 GLU cc_start: 0.7638 (mp0) cc_final: 0.7314 (mp0) REVERT: F 1936 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7198 (tp30) REVERT: F 1954 HIS cc_start: 0.8186 (t70) cc_final: 0.7907 (t70) REVERT: F 1966 GLN cc_start: 0.7450 (pm20) cc_final: 0.7071 (pp30) REVERT: F 2069 LYS cc_start: 0.8759 (ttmm) cc_final: 0.8517 (ttmm) REVERT: F 2093 LYS cc_start: 0.7405 (tptt) cc_final: 0.6782 (tptt) REVERT: F 2109 ARG cc_start: 0.8355 (ttp-110) cc_final: 0.8089 (mtp-110) REVERT: F 2151 GLN cc_start: 0.8154 (pp30) cc_final: 0.7838 (pp30) REVERT: F 2178 LEU cc_start: 0.6982 (mm) cc_final: 0.6745 (mm) REVERT: F 2217 ASP cc_start: 0.7777 (p0) cc_final: 0.7499 (p0) REVERT: F 2268 MET cc_start: 0.7974 (tpp) cc_final: 0.7671 (tpp) REVERT: F 2304 GLU cc_start: 0.7797 (tp30) cc_final: 0.7245 (tp30) REVERT: F 2351 ASN cc_start: 0.7351 (t160) cc_final: 0.7064 (t0) REVERT: F 2426 LEU cc_start: 0.8345 (mt) cc_final: 0.8130 (mm) REVERT: F 2427 LYS cc_start: 0.8783 (pttm) cc_final: 0.8051 (ptpp) REVERT: G 57 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7574 (mt-10) REVERT: G 80 GLN cc_start: 0.6462 (mp10) cc_final: 0.5923 (mp10) REVERT: G 135 GLN cc_start: 0.6328 (mm-40) cc_final: 0.6034 (mm-40) REVERT: G 291 CYS cc_start: 0.8349 (m) cc_final: 0.7816 (m) REVERT: G 399 MET cc_start: 0.7285 (mmm) cc_final: 0.7070 (mmt) REVERT: G 747 ILE cc_start: 0.7902 (tp) cc_final: 0.7590 (tp) REVERT: G 788 LYS cc_start: 0.8191 (tmtt) cc_final: 0.7897 (tptp) REVERT: G 816 GLU cc_start: 0.7146 (tp30) cc_final: 0.6779 (tp30) REVERT: G 826 GLU cc_start: 0.8050 (tp30) cc_final: 0.6924 (tp30) REVERT: G 827 GLU cc_start: 0.7055 (mt-10) cc_final: 0.6736 (mt-10) REVERT: G 835 GLN cc_start: 0.7452 (tm-30) cc_final: 0.7232 (tm-30) REVERT: G 991 ASP cc_start: 0.6861 (t0) cc_final: 0.6646 (t70) REVERT: G 1010 MET cc_start: 0.7595 (tpt) cc_final: 0.7261 (tpt) REVERT: G 1070 MET cc_start: 0.7170 (ppp) cc_final: 0.6622 (ppp) REVERT: G 1106 LYS cc_start: 0.6331 (OUTLIER) cc_final: 0.5068 (mmpt) REVERT: G 1150 GLU cc_start: 0.6099 (OUTLIER) cc_final: 0.5368 (pm20) REVERT: G 1157 MET cc_start: 0.6601 (tpp) cc_final: 0.6360 (tpp) REVERT: G 1215 MET cc_start: 0.6823 (OUTLIER) cc_final: 0.6575 (ttm) REVERT: G 1219 GLN cc_start: 0.8312 (tm-30) cc_final: 0.8066 (tm-30) REVERT: G 1426 VAL cc_start: 0.7861 (m) cc_final: 0.7589 (p) REVERT: H 927 MET cc_start: 0.7583 (ptp) cc_final: 0.6983 (ptp) REVERT: H 931 ASN cc_start: 0.8036 (p0) cc_final: 0.7593 (p0) REVERT: H 932 ASP cc_start: 0.8230 (OUTLIER) cc_final: 0.7936 (p0) REVERT: H 947 MET cc_start: 0.7991 (mpp) cc_final: 0.7763 (mpp) REVERT: H 951 GLN cc_start: 0.7800 (pp30) cc_final: 0.7275 (tm-30) REVERT: H 952 ASN cc_start: 0.7989 (m-40) cc_final: 0.7590 (m-40) REVERT: H 982 PHE cc_start: 0.7250 (t80) cc_final: 0.7031 (t80) REVERT: H 991 ILE cc_start: 0.7889 (mt) cc_final: 0.7661 (mt) REVERT: H 1005 ILE cc_start: 0.7556 (mt) cc_final: 0.7343 (mt) REVERT: H 1013 PHE cc_start: 0.6428 (m-80) cc_final: 0.6015 (m-80) REVERT: H 1085 MET cc_start: 0.7602 (mmp) cc_final: 0.7244 (mmp) REVERT: H 1090 ARG cc_start: 0.8206 (tpt170) cc_final: 0.7904 (tpt170) REVERT: H 1091 MET cc_start: 0.8309 (ptm) cc_final: 0.7852 (ptm) REVERT: H 1119 MET cc_start: 0.6769 (mmp) cc_final: 0.6541 (mmp) REVERT: H 1270 TYR cc_start: 0.7701 (t80) cc_final: 0.7360 (t80) REVERT: H 1339 LEU cc_start: 0.8410 (mt) cc_final: 0.8123 (mt) REVERT: H 1717 ARG cc_start: 0.7214 (ptp90) cc_final: 0.6828 (tmm-80) REVERT: H 1863 MET cc_start: 0.6817 (ppp) cc_final: 0.6599 (ppp) REVERT: H 1917 MET cc_start: 0.7834 (pmm) cc_final: 0.7600 (pmm) REVERT: H 1957 ILE cc_start: 0.7815 (OUTLIER) cc_final: 0.7615 (mp) REVERT: H 1958 ARG cc_start: 0.7996 (mmt-90) cc_final: 0.7701 (mmp80) REVERT: H 1976 ARG cc_start: 0.8022 (pmt-80) cc_final: 0.7602 (pmt-80) REVERT: H 2107 LYS cc_start: 0.8208 (tmmt) cc_final: 0.7854 (tmmt) REVERT: H 2183 ASN cc_start: 0.7382 (t0) cc_final: 0.6881 (t0) REVERT: H 2216 TYR cc_start: 0.7103 (t80) cc_final: 0.6513 (t80) REVERT: H 2228 PHE cc_start: 0.8360 (t80) cc_final: 0.7735 (t80) REVERT: H 2246 LEU cc_start: 0.7866 (mt) cc_final: 0.7648 (mt) REVERT: H 2254 TRP cc_start: 0.8078 (t60) cc_final: 0.7830 (t60) REVERT: H 2261 TYR cc_start: 0.7838 (t80) cc_final: 0.7356 (t80) REVERT: H 2263 ARG cc_start: 0.8081 (pmt-80) cc_final: 0.7700 (pmt-80) REVERT: H 2268 MET cc_start: 0.7707 (tpt) cc_final: 0.6191 (tpt) REVERT: H 2283 SER cc_start: 0.8106 (m) cc_final: 0.7727 (t) REVERT: H 2285 LEU cc_start: 0.8092 (mt) cc_final: 0.7853 (mt) REVERT: H 2296 HIS cc_start: 0.7623 (m90) cc_final: 0.6544 (m-70) REVERT: H 2423 MET cc_start: 0.7116 (tmm) cc_final: 0.6759 (tmm) REVERT: H 2426 LEU cc_start: 0.9170 (mt) cc_final: 0.8914 (mt) REVERT: H 2471 CYS cc_start: 0.5732 (t) cc_final: 0.5511 (t) REVERT: I 90 MET cc_start: 0.7536 (mmp) cc_final: 0.7240 (mmp) REVERT: J 45 LYS cc_start: 0.8491 (tmtt) cc_final: 0.7999 (tppt) REVERT: J 57 GLU cc_start: 0.7937 (mt-10) cc_final: 0.7649 (mt-10) REVERT: J 154 GLU cc_start: 0.7249 (tp30) cc_final: 0.6950 (tp30) REVERT: J 158 ARG cc_start: 0.6537 (ptt90) cc_final: 0.6334 (ptt90) REVERT: J 161 ASN cc_start: 0.6648 (m-40) cc_final: 0.6412 (t0) REVERT: J 533 ASN cc_start: 0.7710 (m-40) cc_final: 0.7071 (m-40) REVERT: J 599 LYS cc_start: 0.7950 (ttpp) cc_final: 0.7740 (ttmm) REVERT: J 792 ASP cc_start: 0.7198 (p0) cc_final: 0.6919 (p0) REVERT: J 816 GLU cc_start: 0.7229 (mm-30) cc_final: 0.6701 (mm-30) REVERT: J 826 GLU cc_start: 0.8022 (tp30) cc_final: 0.7322 (tp30) REVERT: J 827 GLU cc_start: 0.6840 (mt-10) cc_final: 0.6517 (mt-10) REVERT: J 869 ARG cc_start: 0.7526 (mtm-85) cc_final: 0.7318 (mtm-85) REVERT: J 1105 LYS cc_start: 0.7817 (OUTLIER) cc_final: 0.6315 (mttp) REVERT: J 1106 LYS cc_start: 0.6112 (OUTLIER) cc_final: 0.4087 (mmtt) REVERT: J 1215 MET cc_start: 0.6940 (pmm) cc_final: 0.6734 (pmm) REVERT: J 1268 SER cc_start: 0.8208 (t) cc_final: 0.7929 (m) REVERT: J 1301 LEU cc_start: 0.7490 (OUTLIER) cc_final: 0.7277 (mt) REVERT: J 1358 LEU cc_start: 0.7349 (tp) cc_final: 0.7112 (tp) REVERT: J 1389 SER cc_start: 0.7883 (p) cc_final: 0.7616 (t) REVERT: K 914 ASN cc_start: 0.8123 (p0) cc_final: 0.7822 (t0) REVERT: K 918 TYR cc_start: 0.4836 (m-80) cc_final: 0.4615 (m-80) REVERT: K 947 MET cc_start: 0.7559 (mpp) cc_final: 0.7148 (mpp) REVERT: K 952 ASN cc_start: 0.8422 (m-40) cc_final: 0.8034 (m-40) REVERT: K 960 PHE cc_start: 0.7287 (m-80) cc_final: 0.6843 (m-80) REVERT: K 983 TYR cc_start: 0.6017 (m-10) cc_final: 0.5569 (m-10) REVERT: K 990 LEU cc_start: 0.7670 (tp) cc_final: 0.7285 (pp) REVERT: K 1043 GLU cc_start: 0.7795 (mp0) cc_final: 0.7201 (mp0) REVERT: K 1085 MET cc_start: 0.7922 (mmp) cc_final: 0.7387 (mmp) REVERT: K 1091 MET cc_start: 0.8272 (ptt) cc_final: 0.7816 (ptt) REVERT: K 1099 LEU cc_start: 0.9138 (pp) cc_final: 0.8859 (tp) REVERT: K 1143 MET cc_start: 0.7447 (ptp) cc_final: 0.7132 (ptp) REVERT: K 1245 ARG cc_start: 0.7690 (pmt-80) cc_final: 0.7274 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8096 (mtp85) cc_final: 0.7229 (ttp-110) REVERT: K 1282 PHE cc_start: 0.7798 (t80) cc_final: 0.7395 (t80) REVERT: K 1302 CYS cc_start: 0.8031 (m) cc_final: 0.7766 (m) REVERT: K 1325 MET cc_start: 0.7951 (ppp) cc_final: 0.7640 (ppp) REVERT: K 1355 TYR cc_start: 0.8202 (m-10) cc_final: 0.7842 (m-10) REVERT: K 1842 ASP cc_start: 0.8319 (m-30) cc_final: 0.8064 (m-30) REVERT: K 1956 LEU cc_start: 0.8421 (mt) cc_final: 0.8202 (mt) REVERT: K 1967 TRP cc_start: 0.6903 (m-90) cc_final: 0.6341 (m-90) REVERT: K 2050 LYS cc_start: 0.8196 (pttp) cc_final: 0.7173 (ptpp) REVERT: K 2127 LEU cc_start: 0.7505 (tp) cc_final: 0.7304 (tp) REVERT: K 2209 MET cc_start: 0.7755 (tmm) cc_final: 0.7236 (tmm) REVERT: K 2216 TYR cc_start: 0.6844 (t80) cc_final: 0.6452 (t80) REVERT: K 2228 PHE cc_start: 0.7776 (t80) cc_final: 0.7466 (t80) REVERT: K 2258 ARG cc_start: 0.8009 (ppt170) cc_final: 0.7676 (ppt170) REVERT: K 2261 TYR cc_start: 0.7579 (t80) cc_final: 0.7261 (t80) REVERT: K 2268 MET cc_start: 0.8075 (tpt) cc_final: 0.6495 (tpt) REVERT: K 2285 LEU cc_start: 0.8277 (mp) cc_final: 0.8077 (mt) REVERT: K 2296 HIS cc_start: 0.7110 (m170) cc_final: 0.6572 (m170) REVERT: K 2323 MET cc_start: 0.7403 (tpt) cc_final: 0.7043 (tpt) REVERT: K 2425 VAL cc_start: 0.8771 (t) cc_final: 0.8509 (p) REVERT: K 2426 LEU cc_start: 0.9073 (mt) cc_final: 0.8783 (mt) REVERT: K 2452 LYS cc_start: 0.8193 (tttt) cc_final: 0.7600 (pttt) REVERT: L 12 HIS cc_start: 0.7184 (t-90) cc_final: 0.6370 (t-90) REVERT: L 178 ASN cc_start: 0.7157 (t0) cc_final: 0.6869 (t0) REVERT: L 215 LEU cc_start: 0.7592 (tp) cc_final: 0.7117 (pt) outliers start: 125 outliers final: 75 residues processed: 2350 average time/residue: 0.9589 time to fit residues: 3866.5205 Evaluate side-chains 2317 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 2227 time to evaluate : 8.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 84 SER Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 295 ILE Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 724 VAL Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 885 LYS Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1183 ILE Chi-restraints excluded: chain A residue 1213 LYS Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 60 GLN Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 209 GLN Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 872 GLN Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1430 TRP Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 11 ASP Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain E residue 829 LEU Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 969 ILE Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1222 GLN Chi-restraints excluded: chain E residue 1361 LEU Chi-restraints excluded: chain E residue 1372 LEU Chi-restraints excluded: chain E residue 1482 ASP Chi-restraints excluded: chain E residue 1831 SER Chi-restraints excluded: chain F residue 391 ASP Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 748 ASN Chi-restraints excluded: chain F residue 932 ASP Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 1044 THR Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1244 ILE Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1623 ARG Chi-restraints excluded: chain F residue 1749 THR Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2249 ARG Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 405 HIS Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 434 THR Chi-restraints excluded: chain G residue 865 GLU Chi-restraints excluded: chain G residue 1106 LYS Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1215 MET Chi-restraints excluded: chain G residue 1238 TRP Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 981 ASP Chi-restraints excluded: chain H residue 1070 LEU Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 2024 TRP Chi-restraints excluded: chain J residue 155 ASP Chi-restraints excluded: chain J residue 365 ILE Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 414 ASP Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 632 ILE Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 1073 SER Chi-restraints excluded: chain J residue 1105 LYS Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1220 PHE Chi-restraints excluded: chain J residue 1264 ASN Chi-restraints excluded: chain J residue 1301 LEU Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 1070 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 2150 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 644 optimal weight: 4.9990 chunk 360 optimal weight: 4.9990 chunk 965 optimal weight: 8.9990 chunk 790 optimal weight: 2.9990 chunk 320 optimal weight: 30.0000 chunk 1162 optimal weight: 0.6980 chunk 1255 optimal weight: 6.9990 chunk 1035 optimal weight: 0.3980 chunk 1152 optimal weight: 8.9990 chunk 396 optimal weight: 0.9980 chunk 932 optimal weight: 8.9990 overall best weight: 2.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 209 GLN ** A 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 749 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 757 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 813 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN A1180 ASN ** B 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 813 GLN B 822 GLN ** B 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 889 GLN B1406 ASN C 29 GLN ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 125 GLN E 456 GLN E 543 GLN ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1347 HIS E1486 GLN ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2211 GLN ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 811 GLN ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1508 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1766 ASN ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2011 GLN ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2183 ASN F2462 ASN G 405 HIS G 419 HIS G 533 ASN ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1208 ASN ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1327 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 997 HIS ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1977 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6787 moved from start: 0.1362 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 104909 Z= 0.249 Angle : 0.662 14.091 142269 Z= 0.334 Chirality : 0.044 0.205 16203 Planarity : 0.005 0.061 18059 Dihedral : 4.971 56.977 13752 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 13.81 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.69 % Favored : 93.28 % Rotamer: Outliers : 1.90 % Allowed : 13.15 % Favored : 84.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.75 (0.08), residues: 12688 helix: 0.51 (0.06), residues: 6701 sheet: -0.58 (0.15), residues: 1176 loop : -1.90 (0.09), residues: 4811 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP H1967 HIS 0.010 0.001 HIS E1864 PHE 0.053 0.002 PHE H2143 TYR 0.031 0.001 TYR E1655 ARG 0.024 0.000 ARG A1299 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2577 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 2360 time to evaluate : 8.613 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 56 GLU cc_start: 0.7636 (mp0) cc_final: 0.7258 (mp0) REVERT: A 93 LEU cc_start: 0.8358 (mp) cc_final: 0.8132 (mm) REVERT: A 226 GLU cc_start: 0.6712 (tp30) cc_final: 0.6119 (tp30) REVERT: A 234 LYS cc_start: 0.7385 (pttm) cc_final: 0.7053 (pttt) REVERT: A 241 LYS cc_start: 0.8678 (tppt) cc_final: 0.8289 (tppt) REVERT: A 261 ASP cc_start: 0.6990 (t70) cc_final: 0.6275 (t0) REVERT: A 272 GLU cc_start: 0.7389 (pp20) cc_final: 0.6916 (pp20) REVERT: A 283 ASP cc_start: 0.7357 (p0) cc_final: 0.6324 (p0) REVERT: A 295 ILE cc_start: 0.8531 (OUTLIER) cc_final: 0.8251 (tp) REVERT: A 411 GLU cc_start: 0.6051 (pm20) cc_final: 0.5833 (pm20) REVERT: A 436 ILE cc_start: 0.8424 (mm) cc_final: 0.8122 (tp) REVERT: A 552 GLU cc_start: 0.6889 (tm-30) cc_final: 0.6359 (tm-30) REVERT: A 825 PHE cc_start: 0.8622 (OUTLIER) cc_final: 0.7499 (t80) REVERT: A 862 MET cc_start: 0.7395 (pmm) cc_final: 0.6681 (pmm) REVERT: A 865 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8118 (mt-10) REVERT: A 902 ASN cc_start: 0.6726 (m-40) cc_final: 0.6436 (m-40) REVERT: A 1156 GLN cc_start: 0.7507 (mt0) cc_final: 0.7243 (mt0) REVERT: A 1221 GLU cc_start: 0.7258 (tm-30) cc_final: 0.6959 (tm-30) REVERT: A 1344 GLU cc_start: 0.7317 (tp30) cc_final: 0.7026 (tp30) REVERT: A 1378 ARG cc_start: 0.5681 (mtm180) cc_final: 0.5442 (mtm180) REVERT: A 1524 SER cc_start: 0.6896 (p) cc_final: 0.6594 (p) REVERT: A 1528 HIS cc_start: 0.6668 (t-90) cc_final: 0.6237 (t-90) REVERT: B 43 ASP cc_start: 0.7415 (t0) cc_final: 0.6751 (t0) REVERT: B 48 LYS cc_start: 0.7727 (ptpt) cc_final: 0.7256 (ptpt) REVERT: B 52 ASN cc_start: 0.8375 (m110) cc_final: 0.8151 (m-40) REVERT: B 186 LYS cc_start: 0.8558 (mmmt) cc_final: 0.8347 (mmmm) REVERT: B 234 LYS cc_start: 0.7205 (pttm) cc_final: 0.6830 (pttt) REVERT: B 261 ASP cc_start: 0.7486 (t70) cc_final: 0.6977 (t0) REVERT: B 283 ASP cc_start: 0.7302 (p0) cc_final: 0.6102 (p0) REVERT: B 343 MET cc_start: 0.7107 (mtm) cc_final: 0.6868 (mtm) REVERT: B 384 MET cc_start: 0.7693 (tpt) cc_final: 0.7260 (tpt) REVERT: B 567 ARG cc_start: 0.7946 (ttm110) cc_final: 0.7742 (ttm110) REVERT: B 623 ASP cc_start: 0.7221 (t70) cc_final: 0.6757 (p0) REVERT: B 729 LEU cc_start: 0.7669 (tp) cc_final: 0.7277 (tp) REVERT: B 796 GLU cc_start: 0.6955 (pp20) cc_final: 0.6657 (tt0) REVERT: B 825 PHE cc_start: 0.8298 (OUTLIER) cc_final: 0.6960 (t80) REVERT: B 826 GLU cc_start: 0.7123 (tp30) cc_final: 0.6561 (tp30) REVERT: B 862 MET cc_start: 0.7899 (ptp) cc_final: 0.7499 (ptp) REVERT: B 871 CYS cc_start: 0.8189 (t) cc_final: 0.7596 (t) REVERT: B 882 ASP cc_start: 0.6838 (OUTLIER) cc_final: 0.6555 (t0) REVERT: B 963 ILE cc_start: 0.8333 (tp) cc_final: 0.8101 (tp) REVERT: B 972 LEU cc_start: 0.8034 (mm) cc_final: 0.7558 (mt) REVERT: B 1099 MET cc_start: 0.8559 (tmm) cc_final: 0.8258 (tmm) REVERT: B 1221 GLU cc_start: 0.7633 (tm-30) cc_final: 0.6644 (tm-30) REVERT: B 1285 ASP cc_start: 0.7650 (m-30) cc_final: 0.7380 (m-30) REVERT: B 1361 ASP cc_start: 0.7586 (t0) cc_final: 0.7095 (p0) REVERT: B 1385 ASP cc_start: 0.7626 (p0) cc_final: 0.7356 (p0) REVERT: B 1525 MET cc_start: 0.6328 (mmp) cc_final: 0.5584 (mmt) REVERT: C 30 HIS cc_start: 0.7438 (t-90) cc_final: 0.6705 (t-90) REVERT: C 90 MET cc_start: 0.5544 (mmp) cc_final: 0.5154 (mmp) REVERT: C 120 ASN cc_start: 0.6784 (t0) cc_final: 0.6457 (t0) REVERT: C 228 ASP cc_start: 0.6253 (m-30) cc_final: 0.5821 (m-30) REVERT: C 254 TRP cc_start: 0.7639 (m100) cc_final: 0.6432 (m100) REVERT: D 43 ASP cc_start: 0.8067 (p0) cc_final: 0.7755 (p0) REVERT: D 53 GLN cc_start: 0.7569 (pp30) cc_final: 0.6999 (pp30) REVERT: D 90 MET cc_start: 0.5478 (mmp) cc_final: 0.5168 (mmp) REVERT: D 104 VAL cc_start: 0.6839 (OUTLIER) cc_final: 0.6626 (t) REVERT: D 120 ASN cc_start: 0.6999 (t0) cc_final: 0.6673 (t0) REVERT: D 178 ASN cc_start: 0.6538 (t0) cc_final: 0.6236 (t0) REVERT: D 239 ASP cc_start: 0.8184 (m-30) cc_final: 0.7882 (m-30) REVERT: D 256 CYS cc_start: 0.7049 (p) cc_final: 0.6568 (p) REVERT: E 161 TYR cc_start: 0.6268 (t80) cc_final: 0.5762 (t80) REVERT: E 347 LYS cc_start: 0.8597 (mmpt) cc_final: 0.7959 (mmmt) REVERT: E 444 ARG cc_start: 0.7337 (tmm160) cc_final: 0.7071 (tmm160) REVERT: E 454 ARG cc_start: 0.7760 (tpp-160) cc_final: 0.7223 (tpp-160) REVERT: E 489 LEU cc_start: 0.7281 (mm) cc_final: 0.7032 (mm) REVERT: E 580 MET cc_start: 0.7061 (ppp) cc_final: 0.6754 (ppp) REVERT: E 628 LYS cc_start: 0.7475 (ptpt) cc_final: 0.7275 (ptpt) REVERT: E 784 LEU cc_start: 0.8308 (tt) cc_final: 0.8093 (tt) REVERT: E 828 GLN cc_start: 0.7706 (mp-120) cc_final: 0.7379 (mm-40) REVERT: E 864 ARG cc_start: 0.7877 (ptp90) cc_final: 0.7499 (mtm-85) REVERT: E 879 TYR cc_start: 0.6778 (t80) cc_final: 0.6453 (t80) REVERT: E 944 GLN cc_start: 0.7200 (tp40) cc_final: 0.6848 (tp40) REVERT: E 959 SER cc_start: 0.8904 (p) cc_final: 0.8611 (p) REVERT: E 1056 GLN cc_start: 0.7273 (pp30) cc_final: 0.6882 (pp30) REVERT: E 1103 SER cc_start: 0.6821 (t) cc_final: 0.6603 (t) REVERT: E 1112 LYS cc_start: 0.8434 (mmmm) cc_final: 0.8198 (mmmm) REVERT: E 1143 MET cc_start: 0.4343 (ppp) cc_final: 0.4020 (ppp) REVERT: E 1253 LYS cc_start: 0.8289 (mppt) cc_final: 0.7756 (mmtp) REVERT: E 1270 TYR cc_start: 0.7227 (t80) cc_final: 0.6898 (t80) REVERT: E 1276 GLU cc_start: 0.7512 (mp0) cc_final: 0.6890 (mp0) REVERT: E 1316 GLN cc_start: 0.7763 (tp-100) cc_final: 0.6972 (tp-100) REVERT: E 1355 TYR cc_start: 0.7605 (m-80) cc_final: 0.7312 (m-80) REVERT: E 1381 GLN cc_start: 0.7258 (mp10) cc_final: 0.6940 (mp10) REVERT: E 1390 LYS cc_start: 0.8366 (mmmm) cc_final: 0.7894 (tptm) REVERT: E 1412 GLU cc_start: 0.7680 (pm20) cc_final: 0.7460 (pm20) REVERT: E 1432 MET cc_start: 0.7702 (mpp) cc_final: 0.7141 (mpp) REVERT: E 1433 MET cc_start: 0.7913 (ptp) cc_final: 0.7360 (ptp) REVERT: E 1446 GLU cc_start: 0.8389 (mm-30) cc_final: 0.7987 (mm-30) REVERT: E 1448 LEU cc_start: 0.8286 (mt) cc_final: 0.8028 (mt) REVERT: E 1467 MET cc_start: 0.8336 (ptp) cc_final: 0.7874 (ptp) REVERT: E 1487 TYR cc_start: 0.8246 (m-80) cc_final: 0.7929 (m-80) REVERT: E 1498 LYS cc_start: 0.8351 (ttpt) cc_final: 0.8046 (pttm) REVERT: E 1514 LYS cc_start: 0.7726 (pptt) cc_final: 0.7519 (pptt) REVERT: E 1540 ARG cc_start: 0.8300 (mtt-85) cc_final: 0.7866 (mtt-85) REVERT: E 1556 GLU cc_start: 0.7918 (pp20) cc_final: 0.7677 (pp20) REVERT: E 1573 MET cc_start: 0.6993 (tmm) cc_final: 0.6461 (tmm) REVERT: E 1577 TRP cc_start: 0.7481 (m-90) cc_final: 0.6799 (m-90) REVERT: E 1588 ILE cc_start: 0.9028 (mm) cc_final: 0.8774 (mm) REVERT: E 1592 GLN cc_start: 0.8082 (pp30) cc_final: 0.7542 (pp30) REVERT: E 1628 LYS cc_start: 0.8494 (mmtm) cc_final: 0.8070 (mmmt) REVERT: E 1657 GLN cc_start: 0.8036 (pm20) cc_final: 0.7689 (pm20) REVERT: E 1660 TYR cc_start: 0.8020 (t80) cc_final: 0.7052 (t80) REVERT: E 1711 TYR cc_start: 0.8237 (m-80) cc_final: 0.7539 (m-80) REVERT: E 1722 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.8063 (pm20) REVERT: E 1759 TRP cc_start: 0.7576 (m100) cc_final: 0.5963 (m100) REVERT: E 1828 PHE cc_start: 0.7747 (m-10) cc_final: 0.7275 (m-10) REVERT: E 1830 HIS cc_start: 0.7704 (t70) cc_final: 0.6578 (t70) REVERT: E 1832 ILE cc_start: 0.8414 (OUTLIER) cc_final: 0.8184 (mp) REVERT: E 1834 LEU cc_start: 0.8391 (mt) cc_final: 0.8019 (mt) REVERT: E 1850 TRP cc_start: 0.7343 (t-100) cc_final: 0.6964 (t-100) REVERT: E 1863 MET cc_start: 0.7750 (ppp) cc_final: 0.7238 (ppp) REVERT: E 1916 LEU cc_start: 0.8363 (mt) cc_final: 0.8097 (mt) REVERT: E 1936 GLU cc_start: 0.7306 (tm-30) cc_final: 0.6684 (tm-30) REVERT: E 1937 LYS cc_start: 0.8053 (pttp) cc_final: 0.7350 (pttm) REVERT: E 1938 MET cc_start: 0.7785 (mmm) cc_final: 0.7502 (mmm) REVERT: E 1941 HIS cc_start: 0.8061 (m90) cc_final: 0.7471 (m90) REVERT: E 1954 HIS cc_start: 0.8580 (t70) cc_final: 0.8233 (t70) REVERT: E 1966 GLN cc_start: 0.7784 (mp10) cc_final: 0.7370 (mp10) REVERT: E 2044 TYR cc_start: 0.7434 (m-80) cc_final: 0.7057 (m-80) REVERT: E 2059 GLN cc_start: 0.7586 (mp-120) cc_final: 0.7204 (mp10) REVERT: E 2063 LEU cc_start: 0.8640 (tt) cc_final: 0.8258 (tp) REVERT: E 2071 LEU cc_start: 0.7534 (OUTLIER) cc_final: 0.7253 (mp) REVERT: E 2098 GLU cc_start: 0.6798 (mp0) cc_final: 0.5777 (mp0) REVERT: E 2109 ARG cc_start: 0.8081 (ttm110) cc_final: 0.7614 (ttm110) REVERT: E 2112 LYS cc_start: 0.8416 (tttt) cc_final: 0.8063 (tttp) REVERT: E 2113 PHE cc_start: 0.7148 (OUTLIER) cc_final: 0.6466 (t80) REVERT: E 2128 LYS cc_start: 0.7949 (mtmm) cc_final: 0.7686 (mttp) REVERT: E 2141 GLN cc_start: 0.7967 (pp30) cc_final: 0.7510 (pp30) REVERT: E 2145 LEU cc_start: 0.8816 (pp) cc_final: 0.8532 (pp) REVERT: E 2178 LEU cc_start: 0.8092 (mm) cc_final: 0.7594 (mm) REVERT: E 2186 THR cc_start: 0.8086 (m) cc_final: 0.7838 (m) REVERT: E 2236 GLU cc_start: 0.7169 (tp30) cc_final: 0.6943 (tp30) REVERT: E 2238 GLN cc_start: 0.7322 (mm-40) cc_final: 0.6927 (mm-40) REVERT: E 2263 ARG cc_start: 0.7712 (mtt90) cc_final: 0.7340 (mtt180) REVERT: E 2268 MET cc_start: 0.8288 (tpp) cc_final: 0.8028 (tpt) REVERT: E 2289 ARG cc_start: 0.7755 (mpp80) cc_final: 0.7448 (ptp90) REVERT: E 2293 LYS cc_start: 0.8282 (mtmm) cc_final: 0.8044 (mtmm) REVERT: E 2307 ILE cc_start: 0.8022 (tt) cc_final: 0.7809 (pt) REVERT: E 2344 VAL cc_start: 0.8564 (p) cc_final: 0.8299 (m) REVERT: E 2345 MET cc_start: 0.8646 (tpt) cc_final: 0.8416 (tpt) REVERT: E 2350 ASP cc_start: 0.7289 (m-30) cc_final: 0.6881 (m-30) REVERT: E 2356 MET cc_start: 0.7571 (tmm) cc_final: 0.7343 (tmm) REVERT: F 347 LYS cc_start: 0.8749 (mmpt) cc_final: 0.7867 (mmmt) REVERT: F 436 MET cc_start: 0.6469 (pmm) cc_final: 0.6192 (pmm) REVERT: F 444 ARG cc_start: 0.6394 (tmt-80) cc_final: 0.6111 (tmt-80) REVERT: F 499 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7701 (pt0) REVERT: F 580 MET cc_start: 0.6455 (ppp) cc_final: 0.6088 (ppp) REVERT: F 656 GLU cc_start: 0.7459 (pm20) cc_final: 0.6909 (pm20) REVERT: F 658 ARG cc_start: 0.8009 (ptp-170) cc_final: 0.7795 (ptp-170) REVERT: F 722 GLU cc_start: 0.7119 (tp30) cc_final: 0.6656 (mm-30) REVERT: F 732 MET cc_start: 0.6976 (tmm) cc_final: 0.6592 (tmm) REVERT: F 803 MET cc_start: 0.7084 (tpt) cc_final: 0.6381 (tpp) REVERT: F 828 GLN cc_start: 0.8165 (mt0) cc_final: 0.6990 (mp10) REVERT: F 867 VAL cc_start: 0.8205 (m) cc_final: 0.7991 (p) REVERT: F 873 LEU cc_start: 0.8468 (mt) cc_final: 0.8235 (mm) REVERT: F 877 ASP cc_start: 0.8178 (OUTLIER) cc_final: 0.7340 (p0) REVERT: F 879 TYR cc_start: 0.6844 (t80) cc_final: 0.6195 (t80) REVERT: F 940 THR cc_start: 0.6646 (OUTLIER) cc_final: 0.6354 (t) REVERT: F 1013 PHE cc_start: 0.6703 (t80) cc_final: 0.6407 (t80) REVERT: F 1056 GLN cc_start: 0.6936 (pp30) cc_final: 0.6547 (pp30) REVERT: F 1112 LYS cc_start: 0.8190 (mmmm) cc_final: 0.7951 (mmmm) REVERT: F 1113 ASN cc_start: 0.8176 (t0) cc_final: 0.7914 (t0) REVERT: F 1253 LYS cc_start: 0.8305 (mppt) cc_final: 0.7855 (mmtp) REVERT: F 1316 GLN cc_start: 0.7779 (tp40) cc_final: 0.6933 (tp40) REVERT: F 1323 GLU cc_start: 0.8170 (tp30) cc_final: 0.7758 (tp30) REVERT: F 1326 GLU cc_start: 0.7357 (tm-30) cc_final: 0.7093 (tm-30) REVERT: F 1357 GLU cc_start: 0.7616 (mm-30) cc_final: 0.7113 (mm-30) REVERT: F 1376 ASN cc_start: 0.7044 (t0) cc_final: 0.6764 (t0) REVERT: F 1380 HIS cc_start: 0.7763 (m-70) cc_final: 0.7514 (m-70) REVERT: F 1430 GLU cc_start: 0.8602 (mp0) cc_final: 0.8306 (mp0) REVERT: F 1432 MET cc_start: 0.7909 (mpp) cc_final: 0.7423 (mpp) REVERT: F 1462 GLU cc_start: 0.8412 (pm20) cc_final: 0.8143 (pm20) REVERT: F 1523 ARG cc_start: 0.7972 (mmt180) cc_final: 0.7569 (mmp80) REVERT: F 1538 TYR cc_start: 0.7972 (t80) cc_final: 0.7745 (t80) REVERT: F 1574 ARG cc_start: 0.7829 (mpp-170) cc_final: 0.7504 (mpp-170) REVERT: F 1578 ASN cc_start: 0.7925 (m-40) cc_final: 0.7548 (m-40) REVERT: F 1584 CYS cc_start: 0.7838 (m) cc_final: 0.7372 (m) REVERT: F 1620 LYS cc_start: 0.9132 (mmmt) cc_final: 0.8907 (mmmm) REVERT: F 1624 MET cc_start: 0.7556 (tpt) cc_final: 0.7238 (tpt) REVERT: F 1711 TYR cc_start: 0.8257 (m-80) cc_final: 0.7814 (m-80) REVERT: F 1739 ASP cc_start: 0.7969 (m-30) cc_final: 0.7718 (m-30) REVERT: F 1766 ASN cc_start: 0.8033 (m110) cc_final: 0.7608 (m110) REVERT: F 1832 ILE cc_start: 0.8307 (OUTLIER) cc_final: 0.8094 (mp) REVERT: F 1850 TRP cc_start: 0.7340 (t-100) cc_final: 0.6938 (t-100) REVERT: F 1863 MET cc_start: 0.7772 (ppp) cc_final: 0.7277 (ppp) REVERT: F 1877 GLU cc_start: 0.7689 (mp0) cc_final: 0.7288 (mp0) REVERT: F 1936 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7685 (mp0) REVERT: F 1937 LYS cc_start: 0.8545 (mtmt) cc_final: 0.8050 (tmmt) REVERT: F 1938 MET cc_start: 0.7772 (mmm) cc_final: 0.7278 (mmm) REVERT: F 1941 HIS cc_start: 0.8078 (m90) cc_final: 0.7513 (m90) REVERT: F 1954 HIS cc_start: 0.8228 (t70) cc_final: 0.8001 (t70) REVERT: F 1955 GLU cc_start: 0.7278 (tp30) cc_final: 0.6696 (tp30) REVERT: F 1959 MET cc_start: 0.7463 (mpp) cc_final: 0.7191 (mpp) REVERT: F 2000 ARG cc_start: 0.8042 (mmt90) cc_final: 0.7768 (mmt180) REVERT: F 2093 LYS cc_start: 0.7497 (tptt) cc_final: 0.6979 (tptt) REVERT: F 2151 GLN cc_start: 0.8268 (pp30) cc_final: 0.7949 (pp30) REVERT: F 2178 LEU cc_start: 0.7007 (mm) cc_final: 0.6786 (mm) REVERT: F 2185 ASP cc_start: 0.7275 (p0) cc_final: 0.6859 (p0) REVERT: F 2217 ASP cc_start: 0.7783 (p0) cc_final: 0.7502 (p0) REVERT: F 2268 MET cc_start: 0.8099 (tpp) cc_final: 0.7861 (tpt) REVERT: F 2304 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7186 (tm-30) REVERT: F 2308 LEU cc_start: 0.8387 (mm) cc_final: 0.8173 (mm) REVERT: F 2351 ASN cc_start: 0.7597 (t160) cc_final: 0.7230 (t0) REVERT: F 2364 PHE cc_start: 0.6854 (m-80) cc_final: 0.6482 (m-80) REVERT: F 2423 MET cc_start: 0.6708 (tpt) cc_final: 0.6255 (tpt) REVERT: F 2427 LYS cc_start: 0.8826 (pttm) cc_final: 0.8294 (pttm) REVERT: F 2461 GLU cc_start: 0.7695 (tp30) cc_final: 0.7211 (tp30) REVERT: G 57 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7593 (mt-10) REVERT: G 80 GLN cc_start: 0.6493 (mp10) cc_final: 0.5949 (mp10) REVERT: G 88 LEU cc_start: 0.8029 (tp) cc_final: 0.7787 (tp) REVERT: G 108 ARG cc_start: 0.6868 (tmm-80) cc_final: 0.6647 (tmm-80) REVERT: G 291 CYS cc_start: 0.8444 (m) cc_final: 0.7934 (m) REVERT: G 344 LEU cc_start: 0.7699 (mt) cc_final: 0.7254 (mt) REVERT: G 580 LEU cc_start: 0.8022 (tt) cc_final: 0.7741 (mt) REVERT: G 638 MET cc_start: 0.6633 (mmp) cc_final: 0.5826 (mmp) REVERT: G 747 ILE cc_start: 0.8001 (tp) cc_final: 0.7670 (tp) REVERT: G 788 LYS cc_start: 0.8260 (tmtt) cc_final: 0.7963 (tptp) REVERT: G 816 GLU cc_start: 0.7187 (tp30) cc_final: 0.6776 (tp30) REVERT: G 826 GLU cc_start: 0.8144 (tp30) cc_final: 0.6997 (tp30) REVERT: G 827 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6760 (mt-10) REVERT: G 835 GLN cc_start: 0.7461 (tm-30) cc_final: 0.7228 (tm-30) REVERT: G 862 MET cc_start: 0.7602 (mtm) cc_final: 0.6891 (mtm) REVERT: G 869 ARG cc_start: 0.7747 (mtm110) cc_final: 0.7503 (mtm110) REVERT: G 907 LEU cc_start: 0.7895 (tp) cc_final: 0.7683 (tp) REVERT: G 1010 MET cc_start: 0.7669 (tpt) cc_final: 0.7304 (tpt) REVERT: G 1070 MET cc_start: 0.7404 (ppp) cc_final: 0.6971 (ppp) REVERT: G 1106 LYS cc_start: 0.6510 (OUTLIER) cc_final: 0.6028 (mmpt) REVERT: G 1150 GLU cc_start: 0.6170 (OUTLIER) cc_final: 0.5494 (pm20) REVERT: G 1215 MET cc_start: 0.6853 (OUTLIER) cc_final: 0.6597 (ttm) REVERT: G 1219 GLN cc_start: 0.8189 (tm-30) cc_final: 0.7970 (tm-30) REVERT: G 1220 PHE cc_start: 0.7841 (OUTLIER) cc_final: 0.7572 (t80) REVERT: G 1323 SER cc_start: 0.7534 (m) cc_final: 0.7288 (m) REVERT: G 1343 VAL cc_start: 0.7931 (t) cc_final: 0.7642 (p) REVERT: G 1426 VAL cc_start: 0.7947 (m) cc_final: 0.7698 (p) REVERT: H 923 ILE cc_start: 0.8411 (mm) cc_final: 0.8121 (mm) REVERT: H 927 MET cc_start: 0.7575 (ptp) cc_final: 0.7006 (ptp) REVERT: H 931 ASN cc_start: 0.8055 (p0) cc_final: 0.7467 (p0) REVERT: H 947 MET cc_start: 0.7996 (mpp) cc_final: 0.7752 (mpp) REVERT: H 951 GLN cc_start: 0.7810 (pp30) cc_final: 0.7297 (tm-30) REVERT: H 952 ASN cc_start: 0.7997 (m-40) cc_final: 0.7605 (m-40) REVERT: H 982 PHE cc_start: 0.7272 (t80) cc_final: 0.7058 (t80) REVERT: H 991 ILE cc_start: 0.7974 (mt) cc_final: 0.7757 (mt) REVERT: H 1005 ILE cc_start: 0.7642 (mt) cc_final: 0.7385 (mt) REVERT: H 1013 PHE cc_start: 0.6684 (m-80) cc_final: 0.6205 (m-80) REVERT: H 1085 MET cc_start: 0.7831 (mmp) cc_final: 0.7423 (mmp) REVERT: H 1090 ARG cc_start: 0.8252 (tpt170) cc_final: 0.7646 (tpp-160) REVERT: H 1091 MET cc_start: 0.8296 (ptm) cc_final: 0.7770 (ptm) REVERT: H 1131 LEU cc_start: 0.8058 (mm) cc_final: 0.7795 (mm) REVERT: H 1143 MET cc_start: 0.8207 (ptp) cc_final: 0.7723 (ptt) REVERT: H 1270 TYR cc_start: 0.7621 (t80) cc_final: 0.7295 (t80) REVERT: H 1717 ARG cc_start: 0.7233 (ptp90) cc_final: 0.6854 (tmm-80) REVERT: H 1917 MET cc_start: 0.8002 (OUTLIER) cc_final: 0.7619 (pmm) REVERT: H 1956 LEU cc_start: 0.7929 (mm) cc_final: 0.7720 (mm) REVERT: H 1957 ILE cc_start: 0.7809 (OUTLIER) cc_final: 0.7560 (mp) REVERT: H 1958 ARG cc_start: 0.8035 (mmt-90) cc_final: 0.7723 (mmp80) REVERT: H 1967 TRP cc_start: 0.6852 (p90) cc_final: 0.6643 (p90) REVERT: H 1978 PHE cc_start: 0.8232 (t80) cc_final: 0.7953 (t80) REVERT: H 1997 MET cc_start: 0.3479 (pmm) cc_final: 0.2698 (ppp) REVERT: H 2023 GLU cc_start: 0.7061 (pp20) cc_final: 0.6852 (pp20) REVERT: H 2107 LYS cc_start: 0.8239 (tmmt) cc_final: 0.7819 (tmmt) REVERT: H 2124 LYS cc_start: 0.7807 (ptmm) cc_final: 0.7389 (tptp) REVERT: H 2183 ASN cc_start: 0.7316 (t0) cc_final: 0.6781 (t0) REVERT: H 2216 TYR cc_start: 0.7152 (t80) cc_final: 0.6314 (t80) REVERT: H 2224 LYS cc_start: 0.7970 (mtmt) cc_final: 0.7178 (mmmt) REVERT: H 2228 PHE cc_start: 0.8382 (t80) cc_final: 0.7818 (t80) REVERT: H 2254 TRP cc_start: 0.8057 (t60) cc_final: 0.7810 (t60) REVERT: H 2256 GLU cc_start: 0.7997 (pp20) cc_final: 0.7753 (pp20) REVERT: H 2257 ARG cc_start: 0.8189 (mmt90) cc_final: 0.7062 (mmm-85) REVERT: H 2261 TYR cc_start: 0.7844 (t80) cc_final: 0.7325 (t80) REVERT: H 2262 THR cc_start: 0.8443 (p) cc_final: 0.8185 (p) REVERT: H 2263 ARG cc_start: 0.8095 (pmt-80) cc_final: 0.7693 (pmt-80) REVERT: H 2268 MET cc_start: 0.7699 (tpt) cc_final: 0.6195 (tpt) REVERT: H 2283 SER cc_start: 0.8232 (m) cc_final: 0.7829 (t) REVERT: H 2285 LEU cc_start: 0.8131 (mt) cc_final: 0.7898 (mt) REVERT: H 2296 HIS cc_start: 0.7604 (m90) cc_final: 0.6586 (m-70) REVERT: H 2342 GLU cc_start: 0.7353 (OUTLIER) cc_final: 0.7084 (mp0) REVERT: H 2345 MET cc_start: 0.8303 (mmp) cc_final: 0.8087 (mmp) REVERT: H 2352 LYS cc_start: 0.5541 (mmtt) cc_final: 0.4953 (mmmt) REVERT: H 2423 MET cc_start: 0.7182 (tmm) cc_final: 0.6682 (tmm) REVERT: I 90 MET cc_start: 0.7837 (mmp) cc_final: 0.7513 (mmp) REVERT: J 45 LYS cc_start: 0.8488 (tmtt) cc_final: 0.7997 (tppt) REVERT: J 57 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7670 (mt-10) REVERT: J 135 GLN cc_start: 0.6595 (mm-40) cc_final: 0.6194 (mm-40) REVERT: J 154 GLU cc_start: 0.7280 (tp30) cc_final: 0.7016 (tp30) REVERT: J 312 LYS cc_start: 0.7992 (tptt) cc_final: 0.7671 (tptt) REVERT: J 421 MET cc_start: 0.7491 (tpp) cc_final: 0.7192 (tpp) REVERT: J 533 ASN cc_start: 0.7701 (m-40) cc_final: 0.7055 (m-40) REVERT: J 561 LEU cc_start: 0.7539 (tp) cc_final: 0.7181 (tp) REVERT: J 599 LYS cc_start: 0.8056 (ttpp) cc_final: 0.7785 (ttmm) REVERT: J 816 GLU cc_start: 0.7216 (mm-30) cc_final: 0.6672 (mm-30) REVERT: J 826 GLU cc_start: 0.8057 (tp30) cc_final: 0.7064 (tp30) REVERT: J 827 GLU cc_start: 0.6835 (mt-10) cc_final: 0.6516 (mt-10) REVERT: J 869 ARG cc_start: 0.7605 (mtm-85) cc_final: 0.7288 (mtm-85) REVERT: J 937 GLU cc_start: 0.6856 (mt-10) cc_final: 0.6654 (mt-10) REVERT: J 1105 LYS cc_start: 0.7907 (OUTLIER) cc_final: 0.6616 (mttp) REVERT: J 1106 LYS cc_start: 0.6038 (OUTLIER) cc_final: 0.5043 (mmpt) REVERT: J 1209 LYS cc_start: 0.7051 (mmtt) cc_final: 0.6827 (tptp) REVERT: J 1268 SER cc_start: 0.8253 (t) cc_final: 0.7974 (m) REVERT: J 1321 ARG cc_start: 0.7736 (ptm-80) cc_final: 0.6903 (ttt-90) REVERT: J 1389 SER cc_start: 0.7736 (p) cc_final: 0.7512 (t) REVERT: K 914 ASN cc_start: 0.8212 (p0) cc_final: 0.7826 (t0) REVERT: K 952 ASN cc_start: 0.8481 (m-40) cc_final: 0.8086 (m-40) REVERT: K 960 PHE cc_start: 0.7524 (m-80) cc_final: 0.7006 (m-80) REVERT: K 964 ILE cc_start: 0.7898 (pt) cc_final: 0.6899 (mt) REVERT: K 1043 GLU cc_start: 0.7882 (mp0) cc_final: 0.7102 (pm20) REVERT: K 1085 MET cc_start: 0.7948 (mmp) cc_final: 0.7432 (mmp) REVERT: K 1091 MET cc_start: 0.8306 (ptt) cc_final: 0.7838 (ptt) REVERT: K 1099 LEU cc_start: 0.9117 (pp) cc_final: 0.8840 (tp) REVERT: K 1125 GLN cc_start: 0.7245 (pp30) cc_final: 0.6963 (pp30) REVERT: K 1245 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7296 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8066 (mtp85) cc_final: 0.6922 (ttp-110) REVERT: K 1302 CYS cc_start: 0.7939 (m) cc_final: 0.7707 (m) REVERT: K 1355 TYR cc_start: 0.8195 (m-10) cc_final: 0.7987 (m-10) REVERT: K 1842 ASP cc_start: 0.8298 (m-30) cc_final: 0.8065 (m-30) REVERT: K 1867 PHE cc_start: 0.7340 (m-10) cc_final: 0.7138 (m-10) REVERT: K 1956 LEU cc_start: 0.8438 (mt) cc_final: 0.8203 (mt) REVERT: K 1965 GLU cc_start: 0.8081 (pt0) cc_final: 0.7702 (mm-30) REVERT: K 1967 TRP cc_start: 0.6898 (m-90) cc_final: 0.6378 (m-90) REVERT: K 2050 LYS cc_start: 0.8219 (pttp) cc_final: 0.7338 (ptpp) REVERT: K 2192 ARG cc_start: 0.7823 (tpm170) cc_final: 0.7192 (tpm170) REVERT: K 2209 MET cc_start: 0.7848 (tmm) cc_final: 0.7246 (tmm) REVERT: K 2216 TYR cc_start: 0.6805 (t80) cc_final: 0.6480 (t80) REVERT: K 2228 PHE cc_start: 0.7805 (t80) cc_final: 0.7581 (t80) REVERT: K 2258 ARG cc_start: 0.8025 (ppt170) cc_final: 0.7671 (ppt170) REVERT: K 2261 TYR cc_start: 0.7624 (t80) cc_final: 0.7239 (t80) REVERT: K 2268 MET cc_start: 0.8196 (tpt) cc_final: 0.6577 (tpt) REVERT: K 2296 HIS cc_start: 0.7221 (m170) cc_final: 0.6716 (m170) REVERT: K 2323 MET cc_start: 0.7328 (tpt) cc_final: 0.6955 (tpt) REVERT: K 2328 MET cc_start: 0.6120 (tpp) cc_final: 0.5805 (mmp) REVERT: K 2426 LEU cc_start: 0.9082 (mt) cc_final: 0.8853 (mt) REVERT: K 2452 LYS cc_start: 0.8227 (tttt) cc_final: 0.7627 (pttt) REVERT: L 12 HIS cc_start: 0.7227 (t-90) cc_final: 0.6371 (t-90) REVERT: L 96 ASP cc_start: 0.7934 (p0) cc_final: 0.7601 (p0) REVERT: L 215 LEU cc_start: 0.7597 (tp) cc_final: 0.7242 (pt) outliers start: 217 outliers final: 135 residues processed: 2440 average time/residue: 0.9448 time to fit residues: 3952.8112 Evaluate side-chains 2450 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 2292 time to evaluate : 8.732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 84 SER Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 295 ILE Chi-restraints excluded: chain A residue 302 MET Chi-restraints excluded: chain A residue 546 ASN Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 724 VAL Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 885 LYS Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1143 SER Chi-restraints excluded: chain A residue 1159 LYS Chi-restraints excluded: chain A residue 1174 LEU Chi-restraints excluded: chain A residue 1183 ILE Chi-restraints excluded: chain A residue 1299 ARG Chi-restraints excluded: chain A residue 1345 VAL Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 108 ARG Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 295 ILE Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 621 SER Chi-restraints excluded: chain B residue 724 VAL Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 882 ASP Chi-restraints excluded: chain B residue 974 LEU Chi-restraints excluded: chain B residue 1081 LEU Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1374 ASP Chi-restraints excluded: chain B residue 1481 TRP Chi-restraints excluded: chain C residue 3 VAL Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain D residue 104 VAL Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain E residue 659 LEU Chi-restraints excluded: chain E residue 923 ILE Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 1030 SER Chi-restraints excluded: chain E residue 1084 ILE Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1306 SER Chi-restraints excluded: chain E residue 1482 ASP Chi-restraints excluded: chain E residue 1722 GLN Chi-restraints excluded: chain E residue 1749 THR Chi-restraints excluded: chain E residue 1831 SER Chi-restraints excluded: chain E residue 1832 ILE Chi-restraints excluded: chain E residue 2071 LEU Chi-restraints excluded: chain E residue 2113 PHE Chi-restraints excluded: chain E residue 2333 ILE Chi-restraints excluded: chain E residue 2450 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 215 GLU Chi-restraints excluded: chain F residue 480 LEU Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 683 PHE Chi-restraints excluded: chain F residue 847 LEU Chi-restraints excluded: chain F residue 877 ASP Chi-restraints excluded: chain F residue 932 ASP Chi-restraints excluded: chain F residue 940 THR Chi-restraints excluded: chain F residue 1030 SER Chi-restraints excluded: chain F residue 1044 THR Chi-restraints excluded: chain F residue 1045 LEU Chi-restraints excluded: chain F residue 1150 LEU Chi-restraints excluded: chain F residue 1151 LEU Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1223 ASN Chi-restraints excluded: chain F residue 1499 GLU Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1595 LEU Chi-restraints excluded: chain F residue 1623 ARG Chi-restraints excluded: chain F residue 1749 THR Chi-restraints excluded: chain F residue 1832 ILE Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2011 GLN Chi-restraints excluded: chain F residue 2033 ASP Chi-restraints excluded: chain F residue 2138 LEU Chi-restraints excluded: chain F residue 2249 ARG Chi-restraints excluded: chain F residue 2304 GLU Chi-restraints excluded: chain F residue 2333 ILE Chi-restraints excluded: chain F residue 2360 GLU Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 280 LEU Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 425 TRP Chi-restraints excluded: chain G residue 434 THR Chi-restraints excluded: chain G residue 611 ILE Chi-restraints excluded: chain G residue 986 SER Chi-restraints excluded: chain G residue 1106 LYS Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1215 MET Chi-restraints excluded: chain G residue 1220 PHE Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain G residue 1341 GLU Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 1070 LEU Chi-restraints excluded: chain H residue 1087 ILE Chi-restraints excluded: chain H residue 1917 MET Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 2342 GLU Chi-restraints excluded: chain I residue 13 THR Chi-restraints excluded: chain J residue 49 THR Chi-restraints excluded: chain J residue 60 GLN Chi-restraints excluded: chain J residue 155 ASP Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 168 LYS Chi-restraints excluded: chain J residue 365 ILE Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 414 ASP Chi-restraints excluded: chain J residue 593 ILE Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 611 ILE Chi-restraints excluded: chain J residue 632 ILE Chi-restraints excluded: chain J residue 751 GLU Chi-restraints excluded: chain J residue 831 GLN Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 966 THR Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 1105 LYS Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1220 PHE Chi-restraints excluded: chain J residue 1264 ASN Chi-restraints excluded: chain J residue 1290 ASP Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 1070 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 1245 ARG Chi-restraints excluded: chain K residue 1768 GLU Chi-restraints excluded: chain K residue 2150 LEU Chi-restraints excluded: chain K residue 2473 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 1148 optimal weight: 0.8980 chunk 874 optimal weight: 7.9990 chunk 603 optimal weight: 0.9980 chunk 128 optimal weight: 3.9990 chunk 554 optimal weight: 8.9990 chunk 780 optimal weight: 3.9990 chunk 1166 optimal weight: 7.9990 chunk 1235 optimal weight: 9.9990 chunk 609 optimal weight: 5.9990 chunk 1105 optimal weight: 0.9980 chunk 332 optimal weight: 20.0000 overall best weight: 2.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN ** A 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 749 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN B 209 GLN B 813 GLN B 822 GLN ** B 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 889 GLN B1156 GLN ** B1530 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 125 GLN ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2057 GLN ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 811 GLN ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1508 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1766 ASN ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2011 GLN F2019 ASN ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2419 ASN G 405 HIS G 533 ASN ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G1208 ASN ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2206 HIS ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1977 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6807 moved from start: 0.1663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 104909 Z= 0.261 Angle : 0.667 12.252 142269 Z= 0.336 Chirality : 0.044 0.223 16203 Planarity : 0.005 0.074 18059 Dihedral : 4.957 51.153 13752 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 14.86 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.86 % Favored : 93.12 % Rotamer: Outliers : 2.51 % Allowed : 15.46 % Favored : 82.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.74 (0.08), residues: 12688 helix: 0.54 (0.06), residues: 6707 sheet: -0.68 (0.15), residues: 1205 loop : -1.92 (0.09), residues: 4776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP F1662 HIS 0.013 0.001 HIS E1864 PHE 0.045 0.002 PHE H2143 TYR 0.034 0.001 TYR F1487 ARG 0.013 0.000 ARG H2258 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2653 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 2366 time to evaluate : 8.701 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 ASP cc_start: 0.7128 (t0) cc_final: 0.6758 (t0) REVERT: A 56 GLU cc_start: 0.7660 (mp0) cc_final: 0.7286 (mp0) REVERT: A 93 LEU cc_start: 0.8344 (mp) cc_final: 0.8092 (mm) REVERT: A 209 GLN cc_start: 0.7148 (pp30) cc_final: 0.6176 (pp30) REVERT: A 234 LYS cc_start: 0.7467 (pttm) cc_final: 0.7045 (pttt) REVERT: A 241 LYS cc_start: 0.8672 (tppt) cc_final: 0.8194 (tppt) REVERT: A 261 ASP cc_start: 0.6974 (t70) cc_final: 0.6266 (t0) REVERT: A 272 GLU cc_start: 0.7373 (pp20) cc_final: 0.6892 (pp20) REVERT: A 283 ASP cc_start: 0.7387 (p0) cc_final: 0.6436 (p0) REVERT: A 295 ILE cc_start: 0.8562 (OUTLIER) cc_final: 0.8325 (tp) REVERT: A 414 ASP cc_start: 0.7519 (t0) cc_final: 0.7211 (t0) REVERT: A 436 ILE cc_start: 0.8449 (mm) cc_final: 0.8134 (tp) REVERT: A 552 GLU cc_start: 0.6860 (tm-30) cc_final: 0.6294 (tm-30) REVERT: A 567 ARG cc_start: 0.8048 (mtp-110) cc_final: 0.7531 (mtp85) REVERT: A 796 GLU cc_start: 0.7147 (tt0) cc_final: 0.6931 (tt0) REVERT: A 820 ARG cc_start: 0.7681 (tmt-80) cc_final: 0.6928 (tpt90) REVERT: A 825 PHE cc_start: 0.8656 (OUTLIER) cc_final: 0.7504 (t80) REVERT: A 862 MET cc_start: 0.7451 (OUTLIER) cc_final: 0.6583 (pmm) REVERT: A 865 GLU cc_start: 0.8511 (mt-10) cc_final: 0.8172 (mt-10) REVERT: A 902 ASN cc_start: 0.6636 (m-40) cc_final: 0.6415 (m-40) REVERT: A 996 GLU cc_start: 0.8087 (tm-30) cc_final: 0.7714 (tm-30) REVERT: A 1156 GLN cc_start: 0.7478 (mt0) cc_final: 0.7101 (mt0) REVERT: A 1220 PHE cc_start: 0.7102 (m-80) cc_final: 0.6860 (m-10) REVERT: A 1221 GLU cc_start: 0.7210 (tm-30) cc_final: 0.6683 (tm-30) REVERT: A 1344 GLU cc_start: 0.7338 (tp30) cc_final: 0.7004 (tp30) REVERT: A 1378 ARG cc_start: 0.5560 (mtm180) cc_final: 0.5160 (mtm180) REVERT: A 1528 HIS cc_start: 0.6703 (t-90) cc_final: 0.6416 (t-90) REVERT: B 48 LYS cc_start: 0.7727 (ptpt) cc_final: 0.7289 (ptpt) REVERT: B 52 ASN cc_start: 0.8441 (m110) cc_final: 0.8212 (m-40) REVERT: B 60 GLN cc_start: 0.7192 (tm-30) cc_final: 0.6970 (tm-30) REVERT: B 183 LYS cc_start: 0.8378 (mtmm) cc_final: 0.8113 (mtpt) REVERT: B 226 GLU cc_start: 0.7266 (tp30) cc_final: 0.6824 (tp30) REVERT: B 234 LYS cc_start: 0.7189 (pttm) cc_final: 0.6763 (pttt) REVERT: B 261 ASP cc_start: 0.7363 (t70) cc_final: 0.6817 (t0) REVERT: B 283 ASP cc_start: 0.7346 (p0) cc_final: 0.6579 (p0) REVERT: B 343 MET cc_start: 0.7129 (mtm) cc_final: 0.6908 (mtm) REVERT: B 384 MET cc_start: 0.7704 (tpt) cc_final: 0.7203 (tpt) REVERT: B 623 ASP cc_start: 0.7282 (t70) cc_final: 0.6867 (p0) REVERT: B 710 ASP cc_start: 0.7259 (t70) cc_final: 0.6731 (t0) REVERT: B 729 LEU cc_start: 0.7677 (tp) cc_final: 0.7368 (tp) REVERT: B 825 PHE cc_start: 0.8331 (OUTLIER) cc_final: 0.7168 (t80) REVERT: B 826 GLU cc_start: 0.7138 (tp30) cc_final: 0.6621 (tp30) REVERT: B 862 MET cc_start: 0.7835 (ptp) cc_final: 0.7394 (ptp) REVERT: B 882 ASP cc_start: 0.6902 (OUTLIER) cc_final: 0.6327 (t0) REVERT: B 963 ILE cc_start: 0.8362 (tp) cc_final: 0.8125 (tp) REVERT: B 972 LEU cc_start: 0.8035 (mm) cc_final: 0.7557 (mt) REVERT: B 1099 MET cc_start: 0.8567 (tmm) cc_final: 0.8199 (tmm) REVERT: B 1221 GLU cc_start: 0.7761 (tm-30) cc_final: 0.6656 (tm-30) REVERT: B 1285 ASP cc_start: 0.7661 (m-30) cc_final: 0.7395 (m-30) REVERT: B 1361 ASP cc_start: 0.7591 (t0) cc_final: 0.6904 (p0) REVERT: B 1385 ASP cc_start: 0.7510 (p0) cc_final: 0.7271 (p0) REVERT: B 1525 MET cc_start: 0.6378 (mmp) cc_final: 0.5615 (mmt) REVERT: C 90 MET cc_start: 0.5455 (mmp) cc_final: 0.5016 (mmp) REVERT: C 120 ASN cc_start: 0.6718 (t0) cc_final: 0.6368 (t0) REVERT: C 254 TRP cc_start: 0.7722 (m100) cc_final: 0.6586 (m100) REVERT: D 43 ASP cc_start: 0.7969 (p0) cc_final: 0.7690 (p0) REVERT: D 53 GLN cc_start: 0.7561 (pp30) cc_final: 0.6945 (pp30) REVERT: D 90 MET cc_start: 0.5422 (mmp) cc_final: 0.5026 (mmp) REVERT: D 120 ASN cc_start: 0.6990 (t0) cc_final: 0.6647 (t0) REVERT: D 178 ASN cc_start: 0.6660 (t0) cc_final: 0.6344 (t0) REVERT: D 239 ASP cc_start: 0.8212 (m-30) cc_final: 0.7922 (m-30) REVERT: D 256 CYS cc_start: 0.7036 (p) cc_final: 0.6562 (p) REVERT: E 161 TYR cc_start: 0.6322 (t80) cc_final: 0.5809 (t80) REVERT: E 347 LYS cc_start: 0.8584 (mmpt) cc_final: 0.7885 (mmmt) REVERT: E 444 ARG cc_start: 0.7187 (tmm160) cc_final: 0.6985 (tmm160) REVERT: E 454 ARG cc_start: 0.8044 (tpp-160) cc_final: 0.7228 (tpp-160) REVERT: E 489 LEU cc_start: 0.7300 (mm) cc_final: 0.7035 (mm) REVERT: E 684 MET cc_start: 0.7813 (ppp) cc_final: 0.7602 (ppp) REVERT: E 729 PHE cc_start: 0.7134 (t80) cc_final: 0.6718 (t80) REVERT: E 732 MET cc_start: 0.7838 (tmm) cc_final: 0.7090 (tmm) REVERT: E 737 GLU cc_start: 0.6992 (mm-30) cc_final: 0.6703 (mm-30) REVERT: E 828 GLN cc_start: 0.7757 (mp-120) cc_final: 0.7522 (mm-40) REVERT: E 930 LEU cc_start: 0.6569 (OUTLIER) cc_final: 0.5784 (tp) REVERT: E 944 GLN cc_start: 0.7228 (tp40) cc_final: 0.6801 (tp40) REVERT: E 959 SER cc_start: 0.8947 (p) cc_final: 0.8647 (p) REVERT: E 972 MET cc_start: 0.8217 (mmt) cc_final: 0.7904 (mmp) REVERT: E 1056 GLN cc_start: 0.7280 (pp30) cc_final: 0.6886 (pp30) REVERT: E 1112 LYS cc_start: 0.8440 (mmmm) cc_final: 0.8215 (mmmm) REVERT: E 1156 ASP cc_start: 0.7547 (t0) cc_final: 0.7228 (t0) REVERT: E 1183 ASN cc_start: 0.8177 (p0) cc_final: 0.7821 (p0) REVERT: E 1253 LYS cc_start: 0.8384 (mppt) cc_final: 0.7866 (mmtp) REVERT: E 1276 GLU cc_start: 0.7511 (mp0) cc_final: 0.6955 (mp0) REVERT: E 1294 GLN cc_start: 0.8295 (pt0) cc_final: 0.8040 (pt0) REVERT: E 1316 GLN cc_start: 0.7786 (tp-100) cc_final: 0.6978 (tp-100) REVERT: E 1381 GLN cc_start: 0.7342 (mp10) cc_final: 0.6965 (mp10) REVERT: E 1390 LYS cc_start: 0.8328 (mmmm) cc_final: 0.7916 (tptm) REVERT: E 1432 MET cc_start: 0.7728 (mpp) cc_final: 0.7213 (mpp) REVERT: E 1433 MET cc_start: 0.7931 (ptp) cc_final: 0.7482 (ptp) REVERT: E 1446 GLU cc_start: 0.8382 (mm-30) cc_final: 0.7988 (mm-30) REVERT: E 1448 LEU cc_start: 0.8295 (mt) cc_final: 0.7992 (mt) REVERT: E 1462 GLU cc_start: 0.8325 (pm20) cc_final: 0.7991 (mp0) REVERT: E 1467 MET cc_start: 0.8381 (ptp) cc_final: 0.7878 (ptp) REVERT: E 1487 TYR cc_start: 0.8261 (m-80) cc_final: 0.8012 (m-80) REVERT: E 1498 LYS cc_start: 0.8383 (ttpt) cc_final: 0.8135 (ptmm) REVERT: E 1514 LYS cc_start: 0.7845 (pptt) cc_final: 0.7600 (pptt) REVERT: E 1540 ARG cc_start: 0.8306 (mtt-85) cc_final: 0.7874 (mtt-85) REVERT: E 1553 GLU cc_start: 0.7574 (tm-30) cc_final: 0.6657 (tm-30) REVERT: E 1555 GLU cc_start: 0.8254 (tm-30) cc_final: 0.7989 (tm-30) REVERT: E 1556 GLU cc_start: 0.7945 (pp20) cc_final: 0.7480 (pp20) REVERT: E 1573 MET cc_start: 0.7340 (tmm) cc_final: 0.6825 (tmm) REVERT: E 1628 LYS cc_start: 0.8604 (mmtm) cc_final: 0.8307 (mmtm) REVERT: E 1657 GLN cc_start: 0.7949 (pm20) cc_final: 0.7593 (pm20) REVERT: E 1660 TYR cc_start: 0.7955 (t80) cc_final: 0.7274 (t80) REVERT: E 1711 TYR cc_start: 0.8268 (m-80) cc_final: 0.7651 (m-80) REVERT: E 1759 TRP cc_start: 0.7544 (m100) cc_final: 0.6299 (m100) REVERT: E 1828 PHE cc_start: 0.7750 (m-10) cc_final: 0.7261 (m-10) REVERT: E 1830 HIS cc_start: 0.7738 (t70) cc_final: 0.6589 (t-90) REVERT: E 1832 ILE cc_start: 0.8448 (OUTLIER) cc_final: 0.8194 (mp) REVERT: E 1834 LEU cc_start: 0.8376 (mt) cc_final: 0.7934 (mt) REVERT: E 1850 TRP cc_start: 0.7330 (t-100) cc_final: 0.6944 (t-100) REVERT: E 1861 GLN cc_start: 0.8916 (mp10) cc_final: 0.8713 (mt0) REVERT: E 1863 MET cc_start: 0.7790 (ppp) cc_final: 0.7401 (ppp) REVERT: E 1906 LYS cc_start: 0.8448 (mptt) cc_final: 0.8119 (mmtt) REVERT: E 1916 LEU cc_start: 0.8414 (mt) cc_final: 0.8112 (mt) REVERT: E 1936 GLU cc_start: 0.7419 (tm-30) cc_final: 0.6829 (tm-30) REVERT: E 1937 LYS cc_start: 0.8036 (pttp) cc_final: 0.7360 (pttm) REVERT: E 1938 MET cc_start: 0.7726 (mmm) cc_final: 0.7320 (mmm) REVERT: E 1941 HIS cc_start: 0.8105 (m90) cc_final: 0.7770 (m90) REVERT: E 1954 HIS cc_start: 0.8550 (t70) cc_final: 0.8335 (t70) REVERT: E 1959 MET cc_start: 0.7489 (mpp) cc_final: 0.7240 (tpp) REVERT: E 1966 GLN cc_start: 0.7932 (mp10) cc_final: 0.7680 (mp10) REVERT: E 1987 MET cc_start: 0.7538 (mmm) cc_final: 0.6873 (mmm) REVERT: E 2044 TYR cc_start: 0.7285 (m-80) cc_final: 0.6952 (m-80) REVERT: E 2059 GLN cc_start: 0.7392 (mp-120) cc_final: 0.6992 (mp10) REVERT: E 2080 VAL cc_start: 0.8239 (p) cc_final: 0.7995 (m) REVERT: E 2109 ARG cc_start: 0.7966 (ttm110) cc_final: 0.7719 (ttm110) REVERT: E 2112 LYS cc_start: 0.8488 (tttt) cc_final: 0.8011 (tttp) REVERT: E 2113 PHE cc_start: 0.7188 (OUTLIER) cc_final: 0.6490 (t80) REVERT: E 2128 LYS cc_start: 0.8016 (mtmm) cc_final: 0.7674 (mttp) REVERT: E 2178 LEU cc_start: 0.7814 (mm) cc_final: 0.7337 (mm) REVERT: E 2238 GLN cc_start: 0.7508 (mm-40) cc_final: 0.7223 (mm-40) REVERT: E 2256 GLU cc_start: 0.7516 (pm20) cc_final: 0.7216 (pm20) REVERT: E 2263 ARG cc_start: 0.7752 (mtt90) cc_final: 0.7395 (mtt180) REVERT: E 2268 MET cc_start: 0.8310 (tpp) cc_final: 0.8105 (tpt) REVERT: E 2289 ARG cc_start: 0.7802 (mpp80) cc_final: 0.7523 (ptp90) REVERT: E 2293 LYS cc_start: 0.8307 (mtmm) cc_final: 0.8102 (mtmm) REVERT: E 2307 ILE cc_start: 0.8022 (tt) cc_final: 0.7728 (pt) REVERT: E 2344 VAL cc_start: 0.8578 (p) cc_final: 0.8275 (m) REVERT: E 2345 MET cc_start: 0.8658 (tpt) cc_final: 0.8247 (tpt) REVERT: E 2350 ASP cc_start: 0.7307 (m-30) cc_final: 0.6920 (m-30) REVERT: E 2356 MET cc_start: 0.7709 (tmm) cc_final: 0.7252 (tmm) REVERT: E 2423 MET cc_start: 0.7156 (mtt) cc_final: 0.6823 (mtt) REVERT: F 347 LYS cc_start: 0.8784 (mmpt) cc_final: 0.7872 (mmmt) REVERT: F 436 MET cc_start: 0.6349 (pmm) cc_final: 0.6057 (pmm) REVERT: F 444 ARG cc_start: 0.6502 (tmt-80) cc_final: 0.6194 (tmt-80) REVERT: F 454 ARG cc_start: 0.8309 (tpp-160) cc_final: 0.7744 (tpp-160) REVERT: F 460 ASP cc_start: 0.8097 (t0) cc_final: 0.7751 (t0) REVERT: F 499 GLU cc_start: 0.8050 (tm-30) cc_final: 0.7561 (pt0) REVERT: F 580 MET cc_start: 0.6499 (ppp) cc_final: 0.6250 (ppp) REVERT: F 628 LYS cc_start: 0.7511 (ptpp) cc_final: 0.7161 (ptpp) REVERT: F 656 GLU cc_start: 0.7464 (pm20) cc_final: 0.6865 (pm20) REVERT: F 658 ARG cc_start: 0.8084 (ptp-170) cc_final: 0.7759 (ptp-170) REVERT: F 732 MET cc_start: 0.7019 (tmm) cc_final: 0.6717 (tmm) REVERT: F 786 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7493 (mm-30) REVERT: F 803 MET cc_start: 0.7075 (tpt) cc_final: 0.6453 (tpp) REVERT: F 828 GLN cc_start: 0.8153 (mt0) cc_final: 0.7136 (mp10) REVERT: F 864 ARG cc_start: 0.8192 (mtm-85) cc_final: 0.7673 (ptp90) REVERT: F 873 LEU cc_start: 0.8471 (mt) cc_final: 0.8247 (mm) REVERT: F 877 ASP cc_start: 0.8195 (OUTLIER) cc_final: 0.7427 (p0) REVERT: F 879 TYR cc_start: 0.6818 (t80) cc_final: 0.6335 (t80) REVERT: F 972 MET cc_start: 0.8275 (mmt) cc_final: 0.7948 (mmt) REVERT: F 1013 PHE cc_start: 0.6701 (t80) cc_final: 0.6411 (t80) REVERT: F 1027 GLU cc_start: 0.7567 (pp20) cc_final: 0.7357 (pp20) REVERT: F 1056 GLN cc_start: 0.6939 (pp30) cc_final: 0.6525 (pp30) REVERT: F 1112 LYS cc_start: 0.8133 (mmmm) cc_final: 0.7858 (mmmm) REVERT: F 1113 ASN cc_start: 0.8219 (t0) cc_final: 0.7877 (t0) REVERT: F 1137 GLU cc_start: 0.7551 (tp30) cc_final: 0.7255 (tp30) REVERT: F 1253 LYS cc_start: 0.8581 (mppt) cc_final: 0.7965 (mmtp) REVERT: F 1295 GLU cc_start: 0.7475 (pp20) cc_final: 0.7177 (tm-30) REVERT: F 1376 ASN cc_start: 0.7230 (t0) cc_final: 0.6946 (t0) REVERT: F 1378 GLN cc_start: 0.8244 (mp10) cc_final: 0.7834 (mp10) REVERT: F 1380 HIS cc_start: 0.7812 (m-70) cc_final: 0.7574 (m-70) REVERT: F 1430 GLU cc_start: 0.8625 (mp0) cc_final: 0.8319 (mp0) REVERT: F 1432 MET cc_start: 0.7911 (mpp) cc_final: 0.7409 (mpp) REVERT: F 1462 GLU cc_start: 0.8374 (pm20) cc_final: 0.8101 (pm20) REVERT: F 1523 ARG cc_start: 0.7924 (mmt180) cc_final: 0.7714 (mmt180) REVERT: F 1538 TYR cc_start: 0.7968 (t80) cc_final: 0.7762 (t80) REVERT: F 1578 ASN cc_start: 0.7947 (m-40) cc_final: 0.7563 (m-40) REVERT: F 1584 CYS cc_start: 0.7952 (m) cc_final: 0.7492 (m) REVERT: F 1592 GLN cc_start: 0.8098 (pp30) cc_final: 0.7496 (pp30) REVERT: F 1620 LYS cc_start: 0.9154 (mmmt) cc_final: 0.8893 (mmmm) REVERT: F 1624 MET cc_start: 0.7574 (tpt) cc_final: 0.7235 (tpt) REVERT: F 1711 TYR cc_start: 0.8257 (m-80) cc_final: 0.7797 (m-80) REVERT: F 1739 ASP cc_start: 0.8025 (m-30) cc_final: 0.7774 (m-30) REVERT: F 1766 ASN cc_start: 0.8174 (m-40) cc_final: 0.7721 (m110) REVERT: F 1832 ILE cc_start: 0.8302 (OUTLIER) cc_final: 0.8089 (mp) REVERT: F 1845 ARG cc_start: 0.8783 (mmm-85) cc_final: 0.8512 (mmm-85) REVERT: F 1850 TRP cc_start: 0.7268 (t-100) cc_final: 0.6881 (t-100) REVERT: F 1863 MET cc_start: 0.7763 (ppp) cc_final: 0.7288 (ppp) REVERT: F 1877 GLU cc_start: 0.7668 (mp0) cc_final: 0.7345 (mp0) REVERT: F 1936 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7678 (mp0) REVERT: F 1937 LYS cc_start: 0.8553 (mtmt) cc_final: 0.8190 (mtmm) REVERT: F 1938 MET cc_start: 0.7727 (mmm) cc_final: 0.7456 (mmm) REVERT: F 1954 HIS cc_start: 0.8310 (t70) cc_final: 0.8020 (t70) REVERT: F 1959 MET cc_start: 0.7374 (OUTLIER) cc_final: 0.7063 (mpp) REVERT: F 1966 GLN cc_start: 0.7676 (pp30) cc_final: 0.7405 (pp30) REVERT: F 1987 MET cc_start: 0.7426 (mmm) cc_final: 0.6832 (mmm) REVERT: F 2069 LYS cc_start: 0.8819 (tptt) cc_final: 0.8559 (ttmm) REVERT: F 2093 LYS cc_start: 0.7514 (tptt) cc_final: 0.6947 (tptt) REVERT: F 2112 LYS cc_start: 0.8060 (tttm) cc_final: 0.7701 (tttp) REVERT: F 2114 CYS cc_start: 0.7116 (t) cc_final: 0.6869 (t) REVERT: F 2151 GLN cc_start: 0.8221 (pp30) cc_final: 0.7822 (pp30) REVERT: F 2178 LEU cc_start: 0.7072 (mm) cc_final: 0.6825 (mm) REVERT: F 2185 ASP cc_start: 0.7353 (p0) cc_final: 0.6924 (p0) REVERT: F 2212 MET cc_start: 0.8401 (ttm) cc_final: 0.8186 (ttm) REVERT: F 2217 ASP cc_start: 0.7792 (p0) cc_final: 0.7483 (p0) REVERT: F 2268 MET cc_start: 0.8083 (tpp) cc_final: 0.7860 (tpt) REVERT: F 2304 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.7323 (tm-30) REVERT: F 2342 GLU cc_start: 0.7103 (OUTLIER) cc_final: 0.6864 (pm20) REVERT: F 2351 ASN cc_start: 0.7578 (t160) cc_final: 0.7200 (t0) REVERT: F 2364 PHE cc_start: 0.6856 (m-80) cc_final: 0.6476 (m-80) REVERT: F 2423 MET cc_start: 0.6870 (tpt) cc_final: 0.6160 (tpt) REVERT: F 2427 LYS cc_start: 0.8860 (pttm) cc_final: 0.8213 (pttm) REVERT: F 2461 GLU cc_start: 0.7674 (tp30) cc_final: 0.7143 (tp30) REVERT: G 57 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7560 (mt-10) REVERT: G 80 GLN cc_start: 0.6431 (mp10) cc_final: 0.5868 (mp10) REVERT: G 291 CYS cc_start: 0.8371 (m) cc_final: 0.7921 (m) REVERT: G 399 MET cc_start: 0.7444 (mmm) cc_final: 0.7196 (mmt) REVERT: G 580 LEU cc_start: 0.8012 (tt) cc_final: 0.7753 (mt) REVERT: G 591 ILE cc_start: 0.8008 (tp) cc_final: 0.7744 (tp) REVERT: G 638 MET cc_start: 0.6676 (mmp) cc_final: 0.5816 (mmp) REVERT: G 747 ILE cc_start: 0.8030 (tp) cc_final: 0.7728 (tp) REVERT: G 788 LYS cc_start: 0.8270 (tmtt) cc_final: 0.7986 (tptp) REVERT: G 816 GLU cc_start: 0.7294 (tp30) cc_final: 0.6783 (tp30) REVERT: G 818 ILE cc_start: 0.7991 (mt) cc_final: 0.7740 (tt) REVERT: G 827 GLU cc_start: 0.7044 (mt-10) cc_final: 0.6749 (mt-10) REVERT: G 835 GLN cc_start: 0.7445 (tm-30) cc_final: 0.7132 (tm-30) REVERT: G 869 ARG cc_start: 0.7803 (mtm110) cc_final: 0.7533 (mtm110) REVERT: G 907 LEU cc_start: 0.7916 (tp) cc_final: 0.7702 (tp) REVERT: G 1010 MET cc_start: 0.7733 (tpt) cc_final: 0.7343 (tpt) REVERT: G 1070 MET cc_start: 0.7444 (ppp) cc_final: 0.7073 (ppp) REVERT: G 1106 LYS cc_start: 0.6546 (OUTLIER) cc_final: 0.6065 (mmpt) REVERT: G 1146 ASP cc_start: 0.7392 (OUTLIER) cc_final: 0.6004 (m-30) REVERT: G 1150 GLU cc_start: 0.6178 (OUTLIER) cc_final: 0.5504 (pm20) REVERT: G 1157 MET cc_start: 0.6728 (tpp) cc_final: 0.6485 (tpp) REVERT: G 1219 GLN cc_start: 0.8224 (tm-30) cc_final: 0.8006 (tm-30) REVERT: G 1220 PHE cc_start: 0.7816 (OUTLIER) cc_final: 0.7435 (t80) REVERT: G 1426 VAL cc_start: 0.7962 (m) cc_final: 0.7714 (p) REVERT: H 923 ILE cc_start: 0.8414 (mm) cc_final: 0.8106 (mm) REVERT: H 927 MET cc_start: 0.7528 (ptp) cc_final: 0.7013 (ptp) REVERT: H 932 ASP cc_start: 0.8259 (OUTLIER) cc_final: 0.7983 (p0) REVERT: H 951 GLN cc_start: 0.7784 (pp30) cc_final: 0.7289 (tm-30) REVERT: H 952 ASN cc_start: 0.7982 (m-40) cc_final: 0.7607 (m-40) REVERT: H 982 PHE cc_start: 0.7302 (t80) cc_final: 0.7050 (t80) REVERT: H 991 ILE cc_start: 0.7999 (mt) cc_final: 0.7774 (mt) REVERT: H 998 ILE cc_start: 0.8489 (OUTLIER) cc_final: 0.7489 (tp) REVERT: H 1005 ILE cc_start: 0.7648 (mt) cc_final: 0.7364 (mt) REVERT: H 1013 PHE cc_start: 0.6755 (m-80) cc_final: 0.6264 (m-80) REVERT: H 1048 PHE cc_start: 0.7180 (m-10) cc_final: 0.6388 (m-10) REVERT: H 1051 ILE cc_start: 0.8410 (mm) cc_final: 0.8196 (mm) REVERT: H 1085 MET cc_start: 0.7737 (mmp) cc_final: 0.7407 (mmm) REVERT: H 1090 ARG cc_start: 0.8371 (tpt170) cc_final: 0.7780 (tpp-160) REVERT: H 1091 MET cc_start: 0.8286 (ptm) cc_final: 0.7772 (ptm) REVERT: H 1093 GLU cc_start: 0.6258 (tt0) cc_final: 0.5593 (tt0) REVERT: H 1114 ILE cc_start: 0.7863 (pt) cc_final: 0.7590 (mm) REVERT: H 1131 LEU cc_start: 0.8084 (mm) cc_final: 0.7826 (mm) REVERT: H 1143 MET cc_start: 0.8068 (ptp) cc_final: 0.7573 (ptt) REVERT: H 1245 ARG cc_start: 0.7285 (OUTLIER) cc_final: 0.6812 (pmt-80) REVERT: H 1270 TYR cc_start: 0.7673 (t80) cc_final: 0.7349 (t80) REVERT: H 1342 TYR cc_start: 0.6134 (m-80) cc_final: 0.5889 (m-80) REVERT: H 1717 ARG cc_start: 0.7242 (ptp90) cc_final: 0.6863 (tmm-80) REVERT: H 1917 MET cc_start: 0.8064 (OUTLIER) cc_final: 0.7710 (pmm) REVERT: H 1938 MET cc_start: 0.6848 (tpt) cc_final: 0.6547 (mmm) REVERT: H 1957 ILE cc_start: 0.7823 (OUTLIER) cc_final: 0.7570 (mp) REVERT: H 1958 ARG cc_start: 0.8017 (mmt-90) cc_final: 0.7718 (mmp80) REVERT: H 1978 PHE cc_start: 0.8239 (t80) cc_final: 0.7902 (t80) REVERT: H 1997 MET cc_start: 0.3646 (pmm) cc_final: 0.2972 (ppp) REVERT: H 2023 GLU cc_start: 0.7052 (pp20) cc_final: 0.6827 (pp20) REVERT: H 2107 LYS cc_start: 0.8251 (tmmt) cc_final: 0.7801 (tmmt) REVERT: H 2124 LYS cc_start: 0.7828 (ptmm) cc_final: 0.7608 (tptt) REVERT: H 2183 ASN cc_start: 0.7203 (t0) cc_final: 0.6430 (t0) REVERT: H 2224 LYS cc_start: 0.7978 (mtmt) cc_final: 0.7544 (mtmt) REVERT: H 2228 PHE cc_start: 0.8378 (t80) cc_final: 0.7928 (t80) REVERT: H 2254 TRP cc_start: 0.8045 (t60) cc_final: 0.7818 (t60) REVERT: H 2261 TYR cc_start: 0.7994 (t80) cc_final: 0.7627 (t80) REVERT: H 2268 MET cc_start: 0.7706 (tpt) cc_final: 0.6264 (tpt) REVERT: H 2283 SER cc_start: 0.8251 (m) cc_final: 0.7837 (t) REVERT: H 2285 LEU cc_start: 0.8144 (mt) cc_final: 0.7944 (mt) REVERT: H 2296 HIS cc_start: 0.7613 (m90) cc_final: 0.6720 (m-70) REVERT: H 2328 MET cc_start: 0.5932 (mmp) cc_final: 0.4896 (tpp) REVERT: H 2342 GLU cc_start: 0.7405 (OUTLIER) cc_final: 0.7038 (mp0) REVERT: H 2345 MET cc_start: 0.8309 (mmp) cc_final: 0.8024 (mmp) REVERT: H 2423 MET cc_start: 0.7243 (tmm) cc_final: 0.6716 (tmm) REVERT: H 2472 PRO cc_start: 0.7429 (Cg_endo) cc_final: 0.7130 (Cg_exo) REVERT: I 90 MET cc_start: 0.7862 (mmp) cc_final: 0.7538 (mmp) REVERT: J 45 LYS cc_start: 0.8494 (tmtt) cc_final: 0.8033 (tppt) REVERT: J 57 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7667 (mt-10) REVERT: J 135 GLN cc_start: 0.6607 (mm-40) cc_final: 0.6204 (mm-40) REVERT: J 154 GLU cc_start: 0.7285 (tp30) cc_final: 0.7046 (tp30) REVERT: J 170 ASP cc_start: 0.6237 (t0) cc_final: 0.5865 (t0) REVERT: J 312 LYS cc_start: 0.8074 (tptt) cc_final: 0.7652 (tptt) REVERT: J 421 MET cc_start: 0.7571 (tpp) cc_final: 0.7222 (tpp) REVERT: J 533 ASN cc_start: 0.7708 (m-40) cc_final: 0.7063 (m-40) REVERT: J 543 TYR cc_start: 0.7532 (m-80) cc_final: 0.7179 (m-80) REVERT: J 561 LEU cc_start: 0.7562 (tp) cc_final: 0.7221 (tp) REVERT: J 580 LEU cc_start: 0.8523 (mp) cc_final: 0.8218 (mm) REVERT: J 599 LYS cc_start: 0.8058 (ttpp) cc_final: 0.7801 (ttmm) REVERT: J 816 GLU cc_start: 0.7139 (mm-30) cc_final: 0.6621 (mm-30) REVERT: J 826 GLU cc_start: 0.8028 (tp30) cc_final: 0.7107 (tp30) REVERT: J 827 GLU cc_start: 0.6842 (mt-10) cc_final: 0.6572 (mt-10) REVERT: J 918 HIS cc_start: 0.7163 (OUTLIER) cc_final: 0.6945 (m-70) REVERT: J 1070 MET cc_start: 0.7906 (ppp) cc_final: 0.7528 (ppp) REVERT: J 1105 LYS cc_start: 0.8167 (OUTLIER) cc_final: 0.6983 (mttp) REVERT: J 1106 LYS cc_start: 0.5950 (OUTLIER) cc_final: 0.5002 (mmpt) REVERT: J 1150 GLU cc_start: 0.7524 (tm-30) cc_final: 0.7142 (tm-30) REVERT: J 1209 LYS cc_start: 0.7029 (mmtt) cc_final: 0.6818 (tptp) REVERT: J 1261 LYS cc_start: 0.7668 (tttt) cc_final: 0.7419 (ttpt) REVERT: J 1268 SER cc_start: 0.8279 (t) cc_final: 0.7974 (m) REVERT: J 1321 ARG cc_start: 0.7726 (ptm-80) cc_final: 0.6717 (ttt-90) REVERT: J 1333 ILE cc_start: 0.4624 (OUTLIER) cc_final: 0.4401 (pt) REVERT: J 1341 GLU cc_start: 0.7836 (mp0) cc_final: 0.7625 (mp0) REVERT: J 1389 SER cc_start: 0.7742 (p) cc_final: 0.7465 (t) REVERT: K 914 ASN cc_start: 0.8204 (p0) cc_final: 0.7846 (t0) REVERT: K 952 ASN cc_start: 0.8453 (m-40) cc_final: 0.8095 (m-40) REVERT: K 960 PHE cc_start: 0.7533 (m-80) cc_final: 0.7025 (m-80) REVERT: K 964 ILE cc_start: 0.7953 (pt) cc_final: 0.6902 (mt) REVERT: K 1038 LYS cc_start: 0.8051 (tptt) cc_final: 0.7732 (tptm) REVERT: K 1043 GLU cc_start: 0.7889 (mp0) cc_final: 0.7269 (mp0) REVERT: K 1085 MET cc_start: 0.7883 (mmp) cc_final: 0.7389 (mmp) REVERT: K 1091 MET cc_start: 0.8301 (ptt) cc_final: 0.7836 (ptt) REVERT: K 1099 LEU cc_start: 0.9102 (pp) cc_final: 0.8831 (tp) REVERT: K 1125 GLN cc_start: 0.7216 (pp30) cc_final: 0.6920 (pp30) REVERT: K 1245 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.7298 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8058 (mtp85) cc_final: 0.6907 (ttp-110) REVERT: K 1302 CYS cc_start: 0.7939 (m) cc_final: 0.7691 (m) REVERT: K 1325 MET cc_start: 0.7740 (ppp) cc_final: 0.7507 (ppp) REVERT: K 1355 TYR cc_start: 0.8188 (m-10) cc_final: 0.7965 (m-10) REVERT: K 1842 ASP cc_start: 0.8297 (m-30) cc_final: 0.8079 (m-30) REVERT: K 1956 LEU cc_start: 0.8414 (mt) cc_final: 0.8158 (mt) REVERT: K 1958 ARG cc_start: 0.8188 (mmt-90) cc_final: 0.7649 (mmp80) REVERT: K 1959 MET cc_start: 0.5818 (tmm) cc_final: 0.4681 (tmm) REVERT: K 1967 TRP cc_start: 0.6914 (m-90) cc_final: 0.6364 (m-90) REVERT: K 2014 PHE cc_start: 0.7719 (m-10) cc_final: 0.7420 (m-10) REVERT: K 2050 LYS cc_start: 0.8232 (pttp) cc_final: 0.7312 (ptpp) REVERT: K 2124 LYS cc_start: 0.6622 (tmtt) cc_final: 0.6392 (tppt) REVERT: K 2192 ARG cc_start: 0.7832 (tpm170) cc_final: 0.7185 (tpm170) REVERT: K 2209 MET cc_start: 0.7865 (tmm) cc_final: 0.7238 (tmm) REVERT: K 2210 LEU cc_start: 0.7985 (pp) cc_final: 0.7240 (pp) REVERT: K 2216 TYR cc_start: 0.6812 (t80) cc_final: 0.6507 (t80) REVERT: K 2258 ARG cc_start: 0.7998 (ppt170) cc_final: 0.7666 (ppt170) REVERT: K 2261 TYR cc_start: 0.7615 (t80) cc_final: 0.7288 (t80) REVERT: K 2268 MET cc_start: 0.8118 (tpt) cc_final: 0.6501 (tpt) REVERT: K 2285 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8257 (mt) REVERT: K 2296 HIS cc_start: 0.7225 (m170) cc_final: 0.6785 (m170) REVERT: K 2425 VAL cc_start: 0.8760 (t) cc_final: 0.8526 (p) REVERT: K 2426 LEU cc_start: 0.9086 (mt) cc_final: 0.8810 (mt) REVERT: K 2452 LYS cc_start: 0.8251 (tttt) cc_final: 0.7663 (pttt) REVERT: L 12 HIS cc_start: 0.7265 (t-90) cc_final: 0.6432 (t-90) REVERT: L 96 ASP cc_start: 0.7976 (p0) cc_final: 0.7656 (p0) REVERT: L 215 LEU cc_start: 0.7574 (tp) cc_final: 0.7254 (pt) outliers start: 287 outliers final: 175 residues processed: 2498 average time/residue: 0.9442 time to fit residues: 4043.5112 Evaluate side-chains 2502 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 2298 time to evaluate : 8.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 84 SER Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 201 ILE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 295 ILE Chi-restraints excluded: chain A residue 302 MET Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 546 ASN Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 724 VAL Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 862 MET Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1143 SER Chi-restraints excluded: chain A residue 1157 MET Chi-restraints excluded: chain A residue 1159 LYS Chi-restraints excluded: chain A residue 1174 LEU Chi-restraints excluded: chain A residue 1215 MET Chi-restraints excluded: chain A residue 1299 ARG Chi-restraints excluded: chain A residue 1345 VAL Chi-restraints excluded: chain A residue 1391 ILE Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 108 ARG Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 209 GLN Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 295 ILE Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 539 LEU Chi-restraints excluded: chain B residue 546 ASN Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 621 SER Chi-restraints excluded: chain B residue 724 VAL Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 872 GLN Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 882 ASP Chi-restraints excluded: chain B residue 974 LEU Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1174 LEU Chi-restraints excluded: chain B residue 1374 ASP Chi-restraints excluded: chain B residue 1481 TRP Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain D residue 269 SER Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain E residue 87 ASN Chi-restraints excluded: chain E residue 619 ASP Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain E residue 659 LEU Chi-restraints excluded: chain E residue 923 ILE Chi-restraints excluded: chain E residue 930 LEU Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1030 SER Chi-restraints excluded: chain E residue 1151 LEU Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1306 SER Chi-restraints excluded: chain E residue 1314 ILE Chi-restraints excluded: chain E residue 1420 GLU Chi-restraints excluded: chain E residue 1482 ASP Chi-restraints excluded: chain E residue 1601 VAL Chi-restraints excluded: chain E residue 1623 ARG Chi-restraints excluded: chain E residue 1724 GLU Chi-restraints excluded: chain E residue 1739 ASP Chi-restraints excluded: chain E residue 1831 SER Chi-restraints excluded: chain E residue 1832 ILE Chi-restraints excluded: chain E residue 1917 MET Chi-restraints excluded: chain E residue 2065 HIS Chi-restraints excluded: chain E residue 2113 PHE Chi-restraints excluded: chain E residue 2232 LEU Chi-restraints excluded: chain E residue 2297 ILE Chi-restraints excluded: chain E residue 2450 VAL Chi-restraints excluded: chain F residue 215 GLU Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 683 PHE Chi-restraints excluded: chain F residue 847 LEU Chi-restraints excluded: chain F residue 877 ASP Chi-restraints excluded: chain F residue 932 ASP Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 1030 SER Chi-restraints excluded: chain F residue 1045 LEU Chi-restraints excluded: chain F residue 1150 LEU Chi-restraints excluded: chain F residue 1151 LEU Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1223 ASN Chi-restraints excluded: chain F residue 1244 ILE Chi-restraints excluded: chain F residue 1319 LEU Chi-restraints excluded: chain F residue 1403 THR Chi-restraints excluded: chain F residue 1439 LEU Chi-restraints excluded: chain F residue 1467 MET Chi-restraints excluded: chain F residue 1482 ASP Chi-restraints excluded: chain F residue 1499 GLU Chi-restraints excluded: chain F residue 1546 VAL Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1595 LEU Chi-restraints excluded: chain F residue 1623 ARG Chi-restraints excluded: chain F residue 1749 THR Chi-restraints excluded: chain F residue 1832 ILE Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 1959 MET Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2033 ASP Chi-restraints excluded: chain F residue 2127 LEU Chi-restraints excluded: chain F residue 2304 GLU Chi-restraints excluded: chain F residue 2333 ILE Chi-restraints excluded: chain F residue 2342 GLU Chi-restraints excluded: chain F residue 2360 GLU Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 229 LEU Chi-restraints excluded: chain G residue 280 LEU Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 425 TRP Chi-restraints excluded: chain G residue 434 THR Chi-restraints excluded: chain G residue 611 ILE Chi-restraints excluded: chain G residue 831 GLN Chi-restraints excluded: chain G residue 839 LEU Chi-restraints excluded: chain G residue 925 ASN Chi-restraints excluded: chain G residue 986 SER Chi-restraints excluded: chain G residue 1106 LYS Chi-restraints excluded: chain G residue 1146 ASP Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1220 PHE Chi-restraints excluded: chain G residue 1222 ASP Chi-restraints excluded: chain G residue 1238 TRP Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain G residue 1341 GLU Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 998 ILE Chi-restraints excluded: chain H residue 1087 ILE Chi-restraints excluded: chain H residue 1094 TYR Chi-restraints excluded: chain H residue 1245 ARG Chi-restraints excluded: chain H residue 1757 LYS Chi-restraints excluded: chain H residue 1917 MET Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 2286 MET Chi-restraints excluded: chain H residue 2342 GLU Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain J residue 60 GLN Chi-restraints excluded: chain J residue 136 TYR Chi-restraints excluded: chain J residue 155 ASP Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 365 ILE Chi-restraints excluded: chain J residue 388 LEU Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 593 ILE Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 611 ILE Chi-restraints excluded: chain J residue 751 GLU Chi-restraints excluded: chain J residue 831 GLN Chi-restraints excluded: chain J residue 865 GLU Chi-restraints excluded: chain J residue 880 VAL Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 918 HIS Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 986 SER Chi-restraints excluded: chain J residue 1073 SER Chi-restraints excluded: chain J residue 1105 LYS Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1267 ASP Chi-restraints excluded: chain J residue 1290 ASP Chi-restraints excluded: chain J residue 1333 ILE Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 961 LEU Chi-restraints excluded: chain K residue 1044 THR Chi-restraints excluded: chain K residue 1049 LEU Chi-restraints excluded: chain K residue 1070 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 1245 ARG Chi-restraints excluded: chain K residue 1251 LEU Chi-restraints excluded: chain K residue 1266 LEU Chi-restraints excluded: chain K residue 1768 GLU Chi-restraints excluded: chain K residue 2141 GLN Chi-restraints excluded: chain K residue 2150 LEU Chi-restraints excluded: chain K residue 2285 LEU Chi-restraints excluded: chain K residue 2473 PHE Chi-restraints excluded: chain L residue 222 LEU Chi-restraints excluded: chain L residue 266 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 1028 optimal weight: 9.9990 chunk 701 optimal weight: 4.9990 chunk 17 optimal weight: 2.9990 chunk 919 optimal weight: 30.0000 chunk 509 optimal weight: 0.0270 chunk 1054 optimal weight: 0.5980 chunk 853 optimal weight: 20.0000 chunk 1 optimal weight: 7.9990 chunk 630 optimal weight: 0.0570 chunk 1108 optimal weight: 3.9990 chunk 311 optimal weight: 4.9990 overall best weight: 1.5360 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN ** A 823 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 813 GLN B 822 GLN ** B 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 229 HIS ** C 249 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1241 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1376 ASN ** E1722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2011 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1294 GLN ** F1508 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1521 ASN F1861 GLN ** F1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 227 ASN G 405 HIS G 533 ASN ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2147 ASN ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1977 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 12 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6794 moved from start: 0.1786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 104909 Z= 0.217 Angle : 0.662 15.531 142269 Z= 0.328 Chirality : 0.043 0.253 16203 Planarity : 0.004 0.079 18059 Dihedral : 4.895 54.849 13752 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 14.58 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.73 % Favored : 93.25 % Rotamer: Outliers : 2.64 % Allowed : 17.14 % Favored : 80.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.64 (0.08), residues: 12688 helix: 0.65 (0.07), residues: 6669 sheet: -0.65 (0.15), residues: 1193 loop : -1.89 (0.09), residues: 4826 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.001 TRP F1662 HIS 0.009 0.001 HIS E1864 PHE 0.049 0.001 PHE K2143 TYR 0.023 0.001 TYR F1487 ARG 0.011 0.000 ARG H2289 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2623 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 302 poor density : 2321 time to evaluate : 8.755 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: A 43 ASP cc_start: 0.7127 (t0) cc_final: 0.6752 (t0) REVERT: A 56 GLU cc_start: 0.7657 (mp0) cc_final: 0.7297 (mp0) REVERT: A 93 LEU cc_start: 0.8337 (mp) cc_final: 0.8089 (mm) REVERT: A 189 GLU cc_start: 0.6448 (mp0) cc_final: 0.6134 (mp0) REVERT: A 209 GLN cc_start: 0.7002 (pp30) cc_final: 0.6256 (pp30) REVERT: A 241 LYS cc_start: 0.8626 (tppt) cc_final: 0.8181 (tppt) REVERT: A 261 ASP cc_start: 0.6937 (t70) cc_final: 0.6123 (t0) REVERT: A 272 GLU cc_start: 0.7379 (pp20) cc_final: 0.6872 (pp20) REVERT: A 283 ASP cc_start: 0.7377 (p0) cc_final: 0.6441 (p0) REVERT: A 295 ILE cc_start: 0.8541 (OUTLIER) cc_final: 0.8314 (tp) REVERT: A 411 GLU cc_start: 0.6037 (pm20) cc_final: 0.5824 (pm20) REVERT: A 414 ASP cc_start: 0.7573 (t0) cc_final: 0.7251 (t0) REVERT: A 436 ILE cc_start: 0.8424 (mm) cc_final: 0.8109 (tp) REVERT: A 552 GLU cc_start: 0.6865 (tm-30) cc_final: 0.6280 (tm-30) REVERT: A 567 ARG cc_start: 0.8013 (mtp-110) cc_final: 0.7373 (mtp85) REVERT: A 638 MET cc_start: 0.7623 (mmm) cc_final: 0.7164 (mmm) REVERT: A 796 GLU cc_start: 0.7134 (tt0) cc_final: 0.6919 (tt0) REVERT: A 820 ARG cc_start: 0.7672 (tmt-80) cc_final: 0.6913 (tpt90) REVERT: A 825 PHE cc_start: 0.8656 (OUTLIER) cc_final: 0.7514 (t80) REVERT: A 862 MET cc_start: 0.7459 (OUTLIER) cc_final: 0.6606 (pmm) REVERT: A 865 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8157 (mt-10) REVERT: A 882 ASP cc_start: 0.6915 (t0) cc_final: 0.6495 (t0) REVERT: A 902 ASN cc_start: 0.6695 (m-40) cc_final: 0.6414 (m-40) REVERT: A 996 GLU cc_start: 0.8075 (tm-30) cc_final: 0.7727 (tm-30) REVERT: A 1156 GLN cc_start: 0.7497 (mt0) cc_final: 0.7106 (mt0) REVERT: A 1221 GLU cc_start: 0.7223 (tm-30) cc_final: 0.6687 (tm-30) REVERT: A 1344 GLU cc_start: 0.7311 (tp30) cc_final: 0.7030 (tp30) REVERT: A 1378 ARG cc_start: 0.5650 (mtm180) cc_final: 0.5178 (mtm180) REVERT: A 1479 LYS cc_start: 0.7327 (tppt) cc_final: 0.6660 (tppt) REVERT: B 48 LYS cc_start: 0.7741 (ptpt) cc_final: 0.7294 (ptpt) REVERT: B 52 ASN cc_start: 0.8413 (m110) cc_final: 0.8208 (m-40) REVERT: B 60 GLN cc_start: 0.7285 (tm-30) cc_final: 0.7065 (tm-30) REVERT: B 183 LYS cc_start: 0.8370 (mtmm) cc_final: 0.8107 (mtpt) REVERT: B 226 GLU cc_start: 0.7215 (tp30) cc_final: 0.6779 (tp30) REVERT: B 234 LYS cc_start: 0.7310 (pttm) cc_final: 0.7012 (pttt) REVERT: B 261 ASP cc_start: 0.7411 (t70) cc_final: 0.6882 (t0) REVERT: B 283 ASP cc_start: 0.7342 (p0) cc_final: 0.6182 (p0) REVERT: B 343 MET cc_start: 0.7123 (mtm) cc_final: 0.6906 (mtm) REVERT: B 384 MET cc_start: 0.7643 (tpt) cc_final: 0.7204 (tpt) REVERT: B 414 ASP cc_start: 0.7675 (t0) cc_final: 0.7404 (t0) REVERT: B 567 ARG cc_start: 0.7987 (ttm110) cc_final: 0.7271 (ttm110) REVERT: B 623 ASP cc_start: 0.7297 (t70) cc_final: 0.6860 (p0) REVERT: B 729 LEU cc_start: 0.7635 (tp) cc_final: 0.7350 (tp) REVERT: B 825 PHE cc_start: 0.8373 (OUTLIER) cc_final: 0.7194 (t80) REVERT: B 826 GLU cc_start: 0.7123 (tp30) cc_final: 0.6608 (tp30) REVERT: B 833 HIS cc_start: 0.8553 (t-90) cc_final: 0.8187 (t70) REVERT: B 837 GLN cc_start: 0.8957 (mp10) cc_final: 0.8444 (mp10) REVERT: B 862 MET cc_start: 0.7826 (ptp) cc_final: 0.7427 (ptp) REVERT: B 882 ASP cc_start: 0.6839 (OUTLIER) cc_final: 0.6293 (t0) REVERT: B 963 ILE cc_start: 0.8353 (tp) cc_final: 0.8111 (tp) REVERT: B 1099 MET cc_start: 0.8559 (tmm) cc_final: 0.8204 (tmm) REVERT: B 1186 GLU cc_start: 0.7203 (tp30) cc_final: 0.6265 (tm-30) REVERT: B 1221 GLU cc_start: 0.7699 (tm-30) cc_final: 0.7052 (tm-30) REVERT: B 1285 ASP cc_start: 0.7641 (m-30) cc_final: 0.7361 (m-30) REVERT: B 1321 ARG cc_start: 0.7647 (tpp80) cc_final: 0.7261 (mmp80) REVERT: B 1361 ASP cc_start: 0.7608 (t0) cc_final: 0.6939 (p0) REVERT: B 1385 ASP cc_start: 0.7503 (p0) cc_final: 0.7246 (p0) REVERT: B 1525 MET cc_start: 0.6348 (mmp) cc_final: 0.5617 (mmt) REVERT: B 1533 MET cc_start: 0.5226 (tpt) cc_final: 0.4579 (tpt) REVERT: C 90 MET cc_start: 0.5505 (mmp) cc_final: 0.5134 (mmp) REVERT: C 120 ASN cc_start: 0.6684 (t0) cc_final: 0.6325 (t0) REVERT: C 251 ARG cc_start: 0.8227 (mmm160) cc_final: 0.7992 (mmm-85) REVERT: D 43 ASP cc_start: 0.7966 (p0) cc_final: 0.7687 (p0) REVERT: D 53 GLN cc_start: 0.7544 (pp30) cc_final: 0.6908 (pp30) REVERT: D 90 MET cc_start: 0.5500 (mmp) cc_final: 0.5158 (mmp) REVERT: D 120 ASN cc_start: 0.6979 (t0) cc_final: 0.6611 (t0) REVERT: D 178 ASN cc_start: 0.6728 (t0) cc_final: 0.6355 (t0) REVERT: D 239 ASP cc_start: 0.8206 (m-30) cc_final: 0.7919 (m-30) REVERT: D 256 CYS cc_start: 0.7016 (p) cc_final: 0.6471 (p) REVERT: E 161 TYR cc_start: 0.6289 (t80) cc_final: 0.5801 (t80) REVERT: E 347 LYS cc_start: 0.8616 (mmpt) cc_final: 0.7912 (mmmt) REVERT: E 444 ARG cc_start: 0.7319 (tmm160) cc_final: 0.7051 (tmm160) REVERT: E 454 ARG cc_start: 0.8060 (tpp-160) cc_final: 0.7218 (tpp-160) REVERT: E 489 LEU cc_start: 0.7351 (mm) cc_final: 0.7060 (mm) REVERT: E 729 PHE cc_start: 0.7157 (t80) cc_final: 0.6939 (t80) REVERT: E 732 MET cc_start: 0.7889 (tmm) cc_final: 0.7282 (tmm) REVERT: E 794 GLU cc_start: 0.7367 (OUTLIER) cc_final: 0.7024 (pm20) REVERT: E 828 GLN cc_start: 0.7710 (mp-120) cc_final: 0.7424 (mm-40) REVERT: E 930 LEU cc_start: 0.6677 (OUTLIER) cc_final: 0.5944 (tp) REVERT: E 944 GLN cc_start: 0.7222 (tp40) cc_final: 0.6763 (tp40) REVERT: E 959 SER cc_start: 0.8929 (p) cc_final: 0.8626 (p) REVERT: E 972 MET cc_start: 0.7839 (mmt) cc_final: 0.7534 (mmp) REVERT: E 1026 ILE cc_start: 0.7547 (OUTLIER) cc_final: 0.7328 (tp) REVERT: E 1043 GLU cc_start: 0.7812 (mm-30) cc_final: 0.7227 (tt0) REVERT: E 1056 GLN cc_start: 0.7257 (pp30) cc_final: 0.6849 (pp30) REVERT: E 1112 LYS cc_start: 0.8415 (mmmm) cc_final: 0.8208 (mmmm) REVERT: E 1156 ASP cc_start: 0.7510 (t0) cc_final: 0.7228 (t0) REVERT: E 1183 ASN cc_start: 0.8107 (p0) cc_final: 0.7874 (p0) REVERT: E 1253 LYS cc_start: 0.8450 (mppt) cc_final: 0.7787 (mmtp) REVERT: E 1276 GLU cc_start: 0.7519 (mp0) cc_final: 0.6943 (mp0) REVERT: E 1294 GLN cc_start: 0.8305 (pt0) cc_final: 0.8049 (pt0) REVERT: E 1316 GLN cc_start: 0.7793 (tp-100) cc_final: 0.6962 (tp-100) REVERT: E 1376 ASN cc_start: 0.7958 (OUTLIER) cc_final: 0.7457 (t0) REVERT: E 1377 ASN cc_start: 0.8111 (p0) cc_final: 0.7903 (p0) REVERT: E 1390 LYS cc_start: 0.8336 (mmmm) cc_final: 0.7866 (tptm) REVERT: E 1433 MET cc_start: 0.7904 (ptp) cc_final: 0.7445 (ptp) REVERT: E 1446 GLU cc_start: 0.8361 (mm-30) cc_final: 0.8017 (mm-30) REVERT: E 1462 GLU cc_start: 0.8322 (pm20) cc_final: 0.7967 (mp0) REVERT: E 1467 MET cc_start: 0.8445 (ptp) cc_final: 0.7888 (ptp) REVERT: E 1487 TYR cc_start: 0.8240 (m-80) cc_final: 0.8024 (m-80) REVERT: E 1498 LYS cc_start: 0.8361 (ttpt) cc_final: 0.8017 (pttp) REVERT: E 1514 LYS cc_start: 0.7793 (pptt) cc_final: 0.7541 (pptt) REVERT: E 1540 ARG cc_start: 0.8301 (mtt-85) cc_final: 0.7860 (mtt-85) REVERT: E 1555 GLU cc_start: 0.8300 (tm-30) cc_final: 0.7995 (tm-30) REVERT: E 1556 GLU cc_start: 0.7913 (pp20) cc_final: 0.7682 (pp20) REVERT: E 1573 MET cc_start: 0.7471 (OUTLIER) cc_final: 0.6834 (tmm) REVERT: E 1628 LYS cc_start: 0.8587 (mmtm) cc_final: 0.8277 (mmtm) REVERT: E 1657 GLN cc_start: 0.7897 (pm20) cc_final: 0.7606 (pm20) REVERT: E 1681 MET cc_start: 0.7887 (mpp) cc_final: 0.7584 (mpp) REVERT: E 1711 TYR cc_start: 0.8178 (m-80) cc_final: 0.7607 (m-80) REVERT: E 1759 TRP cc_start: 0.7522 (m100) cc_final: 0.5946 (m100) REVERT: E 1828 PHE cc_start: 0.7732 (m-10) cc_final: 0.7237 (m-10) REVERT: E 1830 HIS cc_start: 0.7723 (t70) cc_final: 0.6526 (t70) REVERT: E 1832 ILE cc_start: 0.8467 (OUTLIER) cc_final: 0.8210 (mp) REVERT: E 1834 LEU cc_start: 0.8374 (mt) cc_final: 0.7980 (mt) REVERT: E 1850 TRP cc_start: 0.7309 (t-100) cc_final: 0.6922 (t-100) REVERT: E 1861 GLN cc_start: 0.8926 (mp10) cc_final: 0.8705 (mt0) REVERT: E 1863 MET cc_start: 0.7816 (ppp) cc_final: 0.7423 (ppp) REVERT: E 1906 LYS cc_start: 0.8449 (mptt) cc_final: 0.8122 (mmtt) REVERT: E 1916 LEU cc_start: 0.8378 (mt) cc_final: 0.8131 (mt) REVERT: E 1936 GLU cc_start: 0.7393 (tm-30) cc_final: 0.6852 (tm-30) REVERT: E 1937 LYS cc_start: 0.8068 (pttp) cc_final: 0.7268 (pptt) REVERT: E 1938 MET cc_start: 0.7771 (mmm) cc_final: 0.7102 (mmm) REVERT: E 1941 HIS cc_start: 0.8062 (m90) cc_final: 0.7674 (m90) REVERT: E 1950 GLU cc_start: 0.7444 (tp30) cc_final: 0.7213 (tp30) REVERT: E 1954 HIS cc_start: 0.8572 (t70) cc_final: 0.8353 (t70) REVERT: E 1966 GLN cc_start: 0.7918 (mp10) cc_final: 0.7623 (mp10) REVERT: E 1987 MET cc_start: 0.7366 (mmm) cc_final: 0.6697 (mmm) REVERT: E 2044 TYR cc_start: 0.7163 (m-80) cc_final: 0.6918 (m-80) REVERT: E 2059 GLN cc_start: 0.7234 (mp-120) cc_final: 0.6823 (mp10) REVERT: E 2071 LEU cc_start: 0.7441 (OUTLIER) cc_final: 0.7165 (mp) REVERT: E 2109 ARG cc_start: 0.7918 (ttm110) cc_final: 0.7692 (ttm110) REVERT: E 2112 LYS cc_start: 0.8499 (tttt) cc_final: 0.8092 (tttp) REVERT: E 2113 PHE cc_start: 0.7159 (OUTLIER) cc_final: 0.6490 (t80) REVERT: E 2128 LYS cc_start: 0.7994 (mtmm) cc_final: 0.7650 (mttp) REVERT: E 2178 LEU cc_start: 0.7790 (mm) cc_final: 0.7335 (mm) REVERT: E 2263 ARG cc_start: 0.7722 (mtt90) cc_final: 0.7387 (mtt180) REVERT: E 2289 ARG cc_start: 0.7761 (mpp80) cc_final: 0.7366 (mpp80) REVERT: E 2293 LYS cc_start: 0.8293 (mtmm) cc_final: 0.8080 (mtmm) REVERT: E 2307 ILE cc_start: 0.7989 (tt) cc_final: 0.7779 (pt) REVERT: E 2344 VAL cc_start: 0.8562 (p) cc_final: 0.8258 (m) REVERT: E 2345 MET cc_start: 0.8631 (tpt) cc_final: 0.8233 (tpt) REVERT: E 2350 ASP cc_start: 0.7305 (m-30) cc_final: 0.6915 (m-30) REVERT: E 2356 MET cc_start: 0.7632 (tmm) cc_final: 0.7193 (tmm) REVERT: E 2427 LYS cc_start: 0.8701 (pttm) cc_final: 0.8285 (pttp) REVERT: F 347 LYS cc_start: 0.8789 (mmpt) cc_final: 0.7915 (mmmt) REVERT: F 436 MET cc_start: 0.6199 (pmm) cc_final: 0.5897 (pmm) REVERT: F 444 ARG cc_start: 0.6463 (tmt-80) cc_final: 0.6158 (tmt-80) REVERT: F 454 ARG cc_start: 0.8290 (tpp-160) cc_final: 0.7715 (tpp-160) REVERT: F 460 ASP cc_start: 0.8257 (t0) cc_final: 0.7841 (t0) REVERT: F 499 GLU cc_start: 0.8037 (tm-30) cc_final: 0.7592 (pt0) REVERT: F 628 LYS cc_start: 0.7491 (ptpp) cc_final: 0.7177 (ptpp) REVERT: F 656 GLU cc_start: 0.7221 (pm20) cc_final: 0.6698 (pm20) REVERT: F 658 ARG cc_start: 0.7928 (ptp-170) cc_final: 0.7670 (ptp-170) REVERT: F 722 GLU cc_start: 0.6945 (tp30) cc_final: 0.6487 (mm-30) REVERT: F 732 MET cc_start: 0.6966 (tmm) cc_final: 0.6695 (tmm) REVERT: F 786 GLU cc_start: 0.7879 (mm-30) cc_final: 0.7433 (mm-30) REVERT: F 803 MET cc_start: 0.7245 (tpt) cc_final: 0.6432 (tpp) REVERT: F 864 ARG cc_start: 0.8125 (mtm-85) cc_final: 0.6993 (ptp90) REVERT: F 868 ARG cc_start: 0.7756 (mpt180) cc_final: 0.7141 (mmt180) REVERT: F 873 LEU cc_start: 0.8400 (mt) cc_final: 0.8172 (mm) REVERT: F 877 ASP cc_start: 0.8166 (OUTLIER) cc_final: 0.7797 (p0) REVERT: F 879 TYR cc_start: 0.6705 (t80) cc_final: 0.6396 (t80) REVERT: F 972 MET cc_start: 0.8286 (mmt) cc_final: 0.8019 (mmt) REVERT: F 1013 PHE cc_start: 0.6676 (t80) cc_final: 0.6383 (t80) REVERT: F 1056 GLN cc_start: 0.7047 (pp30) cc_final: 0.6623 (pp30) REVERT: F 1112 LYS cc_start: 0.8083 (mmmm) cc_final: 0.7726 (mmmm) REVERT: F 1113 ASN cc_start: 0.8211 (t0) cc_final: 0.7857 (t0) REVERT: F 1137 GLU cc_start: 0.7524 (tp30) cc_final: 0.7213 (tp30) REVERT: F 1253 LYS cc_start: 0.8512 (mppt) cc_final: 0.7872 (mmtp) REVERT: F 1270 TYR cc_start: 0.7496 (t80) cc_final: 0.7291 (t80) REVERT: F 1295 GLU cc_start: 0.7477 (pp20) cc_final: 0.7102 (tm-30) REVERT: F 1317 MET cc_start: 0.7593 (tpp) cc_final: 0.7190 (tpp) REVERT: F 1326 GLU cc_start: 0.7411 (tm-30) cc_final: 0.7093 (tm-30) REVERT: F 1378 GLN cc_start: 0.8274 (mp10) cc_final: 0.7855 (mp10) REVERT: F 1380 HIS cc_start: 0.7778 (m-70) cc_final: 0.7526 (m-70) REVERT: F 1430 GLU cc_start: 0.8612 (mp0) cc_final: 0.8301 (mp0) REVERT: F 1432 MET cc_start: 0.7900 (mpp) cc_final: 0.7372 (mpp) REVERT: F 1462 GLU cc_start: 0.8478 (pm20) cc_final: 0.8152 (pm20) REVERT: F 1509 ARG cc_start: 0.8254 (ptt90) cc_final: 0.7829 (ptt90) REVERT: F 1523 ARG cc_start: 0.7792 (mmt180) cc_final: 0.7513 (mmt180) REVERT: F 1574 ARG cc_start: 0.7904 (mpp-170) cc_final: 0.7528 (mpp-170) REVERT: F 1578 ASN cc_start: 0.7947 (m-40) cc_final: 0.7563 (m-40) REVERT: F 1584 CYS cc_start: 0.7951 (m) cc_final: 0.7461 (m) REVERT: F 1592 GLN cc_start: 0.8056 (pp30) cc_final: 0.7464 (pp30) REVERT: F 1620 LYS cc_start: 0.9157 (mmmt) cc_final: 0.8826 (mmmm) REVERT: F 1624 MET cc_start: 0.7558 (tpt) cc_final: 0.7228 (tpt) REVERT: F 1711 TYR cc_start: 0.8251 (m-80) cc_final: 0.7786 (m-80) REVERT: F 1739 ASP cc_start: 0.8011 (m-30) cc_final: 0.7757 (m-30) REVERT: F 1766 ASN cc_start: 0.8086 (m-40) cc_final: 0.7603 (m110) REVERT: F 1832 ILE cc_start: 0.8294 (OUTLIER) cc_final: 0.8090 (mp) REVERT: F 1845 ARG cc_start: 0.8769 (mmm-85) cc_final: 0.8479 (mmm-85) REVERT: F 1850 TRP cc_start: 0.7226 (t-100) cc_final: 0.6830 (t-100) REVERT: F 1863 MET cc_start: 0.7744 (ppp) cc_final: 0.7306 (ppp) REVERT: F 1877 GLU cc_start: 0.7605 (mp0) cc_final: 0.7271 (mp0) REVERT: F 1937 LYS cc_start: 0.8559 (mtmt) cc_final: 0.8339 (mtmm) REVERT: F 1939 ARG cc_start: 0.7782 (ttm110) cc_final: 0.7500 (ptp90) REVERT: F 1954 HIS cc_start: 0.8320 (t70) cc_final: 0.8000 (t70) REVERT: F 1959 MET cc_start: 0.7334 (OUTLIER) cc_final: 0.7039 (mpp) REVERT: F 1963 TRP cc_start: 0.6841 (m100) cc_final: 0.6633 (m100) REVERT: F 1966 GLN cc_start: 0.7705 (pp30) cc_final: 0.7302 (pp30) REVERT: F 1987 MET cc_start: 0.7488 (mmm) cc_final: 0.6947 (mmm) REVERT: F 2069 LYS cc_start: 0.8816 (tptt) cc_final: 0.8579 (ttmm) REVERT: F 2112 LYS cc_start: 0.8054 (tttm) cc_final: 0.7643 (tttp) REVERT: F 2151 GLN cc_start: 0.8203 (pp30) cc_final: 0.7782 (pp30) REVERT: F 2178 LEU cc_start: 0.7040 (mm) cc_final: 0.6803 (mm) REVERT: F 2185 ASP cc_start: 0.7286 (p0) cc_final: 0.6869 (p0) REVERT: F 2217 ASP cc_start: 0.7832 (p0) cc_final: 0.7504 (p0) REVERT: F 2268 MET cc_start: 0.8074 (tpp) cc_final: 0.7850 (tpt) REVERT: F 2304 GLU cc_start: 0.7826 (OUTLIER) cc_final: 0.7448 (tp30) REVERT: F 2308 LEU cc_start: 0.8263 (mm) cc_final: 0.8041 (mm) REVERT: F 2342 GLU cc_start: 0.7075 (OUTLIER) cc_final: 0.6852 (pm20) REVERT: F 2351 ASN cc_start: 0.7549 (t160) cc_final: 0.7147 (t0) REVERT: F 2364 PHE cc_start: 0.6822 (m-80) cc_final: 0.6438 (m-80) REVERT: F 2424 LEU cc_start: 0.8403 (pp) cc_final: 0.7621 (pp) REVERT: F 2461 GLU cc_start: 0.7632 (tp30) cc_final: 0.7085 (tp30) REVERT: G 57 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7566 (mt-10) REVERT: G 80 GLN cc_start: 0.6432 (mp10) cc_final: 0.5885 (mp10) REVERT: G 291 CYS cc_start: 0.8348 (m) cc_final: 0.7907 (m) REVERT: G 580 LEU cc_start: 0.7986 (tt) cc_final: 0.7739 (mt) REVERT: G 638 MET cc_start: 0.6769 (mmp) cc_final: 0.5985 (mmp) REVERT: G 747 ILE cc_start: 0.8019 (tp) cc_final: 0.7720 (tp) REVERT: G 788 LYS cc_start: 0.8255 (tmtt) cc_final: 0.7964 (tptp) REVERT: G 816 GLU cc_start: 0.7188 (tp30) cc_final: 0.6704 (tp30) REVERT: G 827 GLU cc_start: 0.7040 (mt-10) cc_final: 0.6754 (mt-10) REVERT: G 835 GLN cc_start: 0.7478 (tm-30) cc_final: 0.7156 (tm-30) REVERT: G 901 ILE cc_start: 0.8616 (mt) cc_final: 0.8328 (mm) REVERT: G 907 LEU cc_start: 0.7866 (tp) cc_final: 0.7649 (tp) REVERT: G 1010 MET cc_start: 0.7743 (tpt) cc_final: 0.7380 (tpt) REVERT: G 1070 MET cc_start: 0.7417 (ppp) cc_final: 0.7128 (ppp) REVERT: G 1106 LYS cc_start: 0.6484 (OUTLIER) cc_final: 0.6019 (mmpt) REVERT: G 1146 ASP cc_start: 0.7361 (OUTLIER) cc_final: 0.5973 (m-30) REVERT: G 1150 GLU cc_start: 0.6177 (OUTLIER) cc_final: 0.5504 (pm20) REVERT: G 1215 MET cc_start: 0.6812 (OUTLIER) cc_final: 0.6545 (ttm) REVERT: G 1219 GLN cc_start: 0.8164 (tm-30) cc_final: 0.7926 (tm-30) REVERT: G 1220 PHE cc_start: 0.7817 (OUTLIER) cc_final: 0.7339 (t80) REVERT: G 1221 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7550 (mm-30) REVERT: G 1426 VAL cc_start: 0.7967 (m) cc_final: 0.7716 (p) REVERT: H 927 MET cc_start: 0.7517 (ptp) cc_final: 0.6958 (ptp) REVERT: H 931 ASN cc_start: 0.7773 (p0) cc_final: 0.7209 (p0) REVERT: H 932 ASP cc_start: 0.8222 (OUTLIER) cc_final: 0.7866 (p0) REVERT: H 947 MET cc_start: 0.8059 (mpp) cc_final: 0.7565 (mpp) REVERT: H 951 GLN cc_start: 0.7805 (pp30) cc_final: 0.7313 (tm-30) REVERT: H 952 ASN cc_start: 0.7995 (m-40) cc_final: 0.7627 (m-40) REVERT: H 982 PHE cc_start: 0.7259 (t80) cc_final: 0.7019 (t80) REVERT: H 991 ILE cc_start: 0.7992 (mt) cc_final: 0.7765 (mt) REVERT: H 998 ILE cc_start: 0.8473 (OUTLIER) cc_final: 0.7444 (tp) REVERT: H 1005 ILE cc_start: 0.7696 (mt) cc_final: 0.7465 (mt) REVERT: H 1013 PHE cc_start: 0.6760 (m-80) cc_final: 0.6278 (m-80) REVERT: H 1048 PHE cc_start: 0.7150 (m-10) cc_final: 0.6297 (m-10) REVERT: H 1051 ILE cc_start: 0.8431 (mm) cc_final: 0.8222 (mm) REVERT: H 1090 ARG cc_start: 0.8373 (tpt170) cc_final: 0.7749 (tpp-160) REVERT: H 1091 MET cc_start: 0.8220 (ptm) cc_final: 0.7728 (ptm) REVERT: H 1114 ILE cc_start: 0.7867 (pt) cc_final: 0.7604 (mm) REVERT: H 1131 LEU cc_start: 0.8075 (mm) cc_final: 0.7804 (mm) REVERT: H 1143 MET cc_start: 0.8049 (ptp) cc_final: 0.7558 (ptt) REVERT: H 1245 ARG cc_start: 0.7298 (OUTLIER) cc_final: 0.6815 (pmt-80) REVERT: H 1270 TYR cc_start: 0.7666 (t80) cc_final: 0.7347 (t80) REVERT: H 1717 ARG cc_start: 0.7237 (ptp90) cc_final: 0.6867 (tmm-80) REVERT: H 1938 MET cc_start: 0.6932 (tpt) cc_final: 0.6666 (mmm) REVERT: H 1957 ILE cc_start: 0.7844 (OUTLIER) cc_final: 0.7552 (mp) REVERT: H 1958 ARG cc_start: 0.7984 (mmt-90) cc_final: 0.7690 (mmp80) REVERT: H 1978 PHE cc_start: 0.8194 (t80) cc_final: 0.7861 (t80) REVERT: H 1997 MET cc_start: 0.3743 (pmm) cc_final: 0.3091 (ppp) REVERT: H 2023 GLU cc_start: 0.7041 (pp20) cc_final: 0.6776 (pp20) REVERT: H 2107 LYS cc_start: 0.8259 (tmmt) cc_final: 0.7764 (tmmt) REVERT: H 2124 LYS cc_start: 0.7829 (ptmm) cc_final: 0.7604 (tptt) REVERT: H 2183 ASN cc_start: 0.7176 (t0) cc_final: 0.6769 (t0) REVERT: H 2228 PHE cc_start: 0.8378 (t80) cc_final: 0.7931 (t80) REVERT: H 2254 TRP cc_start: 0.8029 (t60) cc_final: 0.7809 (t60) REVERT: H 2261 TYR cc_start: 0.7839 (t80) cc_final: 0.7347 (t80) REVERT: H 2268 MET cc_start: 0.7675 (tpt) cc_final: 0.6216 (tpt) REVERT: H 2283 SER cc_start: 0.8238 (m) cc_final: 0.7820 (t) REVERT: H 2285 LEU cc_start: 0.8146 (mt) cc_final: 0.7945 (mt) REVERT: H 2289 ARG cc_start: 0.7738 (ttm110) cc_final: 0.7327 (ttm110) REVERT: H 2296 HIS cc_start: 0.7603 (m90) cc_final: 0.6709 (m-70) REVERT: H 2342 GLU cc_start: 0.7364 (OUTLIER) cc_final: 0.7004 (mp0) REVERT: H 2345 MET cc_start: 0.8319 (mmp) cc_final: 0.7963 (mmp) REVERT: H 2423 MET cc_start: 0.7256 (tmm) cc_final: 0.6717 (tmm) REVERT: H 2472 PRO cc_start: 0.7394 (Cg_endo) cc_final: 0.7096 (Cg_exo) REVERT: I 90 MET cc_start: 0.7858 (mmp) cc_final: 0.7498 (mmp) REVERT: J 45 LYS cc_start: 0.8488 (tmtt) cc_final: 0.8016 (tppt) REVERT: J 57 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7659 (mt-10) REVERT: J 135 GLN cc_start: 0.6596 (mm-40) cc_final: 0.6199 (mm-40) REVERT: J 154 GLU cc_start: 0.7273 (tp30) cc_final: 0.7039 (tp30) REVERT: J 312 LYS cc_start: 0.8087 (tptt) cc_final: 0.7615 (tptt) REVERT: J 421 MET cc_start: 0.7503 (tpp) cc_final: 0.7140 (tpp) REVERT: J 533 ASN cc_start: 0.7668 (m-40) cc_final: 0.7004 (m-40) REVERT: J 561 LEU cc_start: 0.7533 (tp) cc_final: 0.7169 (tp) REVERT: J 580 LEU cc_start: 0.8510 (mp) cc_final: 0.8205 (mm) REVERT: J 599 LYS cc_start: 0.8044 (ttpp) cc_final: 0.7790 (ttmm) REVERT: J 638 MET cc_start: 0.6609 (mmp) cc_final: 0.5806 (mmp) REVERT: J 816 GLU cc_start: 0.7151 (mm-30) cc_final: 0.6659 (mm-30) REVERT: J 826 GLU cc_start: 0.8034 (tp30) cc_final: 0.7088 (tp30) REVERT: J 827 GLU cc_start: 0.6845 (mt-10) cc_final: 0.6553 (mt-10) REVERT: J 869 ARG cc_start: 0.7627 (mtm-85) cc_final: 0.7368 (mtm-85) REVERT: J 937 GLU cc_start: 0.6866 (mt-10) cc_final: 0.6664 (mt-10) REVERT: J 1006 PRO cc_start: 0.7734 (Cg_exo) cc_final: 0.7272 (Cg_endo) REVERT: J 1070 MET cc_start: 0.7855 (ppp) cc_final: 0.7557 (ppp) REVERT: J 1105 LYS cc_start: 0.8145 (OUTLIER) cc_final: 0.6742 (mttp) REVERT: J 1106 LYS cc_start: 0.5971 (OUTLIER) cc_final: 0.5109 (mmpt) REVERT: J 1150 GLU cc_start: 0.7526 (tm-30) cc_final: 0.7108 (tm-30) REVERT: J 1219 GLN cc_start: 0.7833 (pp30) cc_final: 0.7610 (pp30) REVERT: J 1268 SER cc_start: 0.8283 (t) cc_final: 0.7987 (m) REVERT: J 1321 ARG cc_start: 0.7708 (ptm-80) cc_final: 0.6812 (ttt-90) REVERT: J 1525 MET cc_start: 0.5044 (ppp) cc_final: 0.4382 (ppp) REVERT: K 914 ASN cc_start: 0.8201 (p0) cc_final: 0.7851 (t0) REVERT: K 952 ASN cc_start: 0.8481 (m-40) cc_final: 0.8106 (m-40) REVERT: K 960 PHE cc_start: 0.7534 (m-80) cc_final: 0.7031 (m-80) REVERT: K 964 ILE cc_start: 0.7956 (pt) cc_final: 0.6972 (mt) REVERT: K 1038 LYS cc_start: 0.8037 (tptt) cc_final: 0.7682 (tptm) REVERT: K 1043 GLU cc_start: 0.7870 (mp0) cc_final: 0.7277 (mp0) REVERT: K 1085 MET cc_start: 0.7844 (mmp) cc_final: 0.7356 (mmp) REVERT: K 1091 MET cc_start: 0.8306 (ptt) cc_final: 0.7827 (ptt) REVERT: K 1099 LEU cc_start: 0.9104 (pp) cc_final: 0.8822 (tp) REVERT: K 1125 GLN cc_start: 0.7221 (pp30) cc_final: 0.6915 (pp30) REVERT: K 1127 LEU cc_start: 0.8415 (mt) cc_final: 0.7942 (pp) REVERT: K 1245 ARG cc_start: 0.7755 (OUTLIER) cc_final: 0.7326 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8053 (mtp85) cc_final: 0.7042 (ttp-110) REVERT: K 1261 ARG cc_start: 0.8335 (mpp80) cc_final: 0.7290 (mpt180) REVERT: K 1302 CYS cc_start: 0.7914 (m) cc_final: 0.7686 (m) REVERT: K 1325 MET cc_start: 0.7707 (ppp) cc_final: 0.7489 (ppp) REVERT: K 1355 TYR cc_start: 0.8248 (m-10) cc_final: 0.8028 (m-10) REVERT: K 1842 ASP cc_start: 0.8304 (m-30) cc_final: 0.8086 (m-30) REVERT: K 1967 TRP cc_start: 0.6913 (m-90) cc_final: 0.6362 (m-90) REVERT: K 2014 PHE cc_start: 0.7682 (m-10) cc_final: 0.7415 (m-10) REVERT: K 2050 LYS cc_start: 0.8229 (pttp) cc_final: 0.7152 (ptpp) REVERT: K 2054 GLN cc_start: 0.8275 (mp10) cc_final: 0.7896 (mp10) REVERT: K 2192 ARG cc_start: 0.7837 (tpm170) cc_final: 0.7168 (tpm170) REVERT: K 2209 MET cc_start: 0.7860 (tmm) cc_final: 0.7217 (tmm) REVERT: K 2210 LEU cc_start: 0.7989 (pp) cc_final: 0.7231 (pp) REVERT: K 2216 TYR cc_start: 0.6772 (t80) cc_final: 0.6504 (t80) REVERT: K 2246 LEU cc_start: 0.7909 (mt) cc_final: 0.7661 (pp) REVERT: K 2258 ARG cc_start: 0.7942 (ppt170) cc_final: 0.7675 (ppt170) REVERT: K 2261 TYR cc_start: 0.7565 (t80) cc_final: 0.7289 (t80) REVERT: K 2268 MET cc_start: 0.8101 (tpt) cc_final: 0.6531 (tpt) REVERT: K 2285 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8227 (mt) REVERT: K 2296 HIS cc_start: 0.7222 (m170) cc_final: 0.6788 (m170) REVERT: K 2323 MET cc_start: 0.7340 (tpt) cc_final: 0.6921 (tpt) REVERT: K 2328 MET cc_start: 0.6221 (mmm) cc_final: 0.5938 (mmm) REVERT: K 2425 VAL cc_start: 0.8703 (t) cc_final: 0.8486 (p) REVERT: K 2426 LEU cc_start: 0.9087 (mt) cc_final: 0.8806 (mt) REVERT: K 2452 LYS cc_start: 0.8409 (tttt) cc_final: 0.7820 (pttt) REVERT: L 12 HIS cc_start: 0.7285 (t-90) cc_final: 0.6432 (t-90) REVERT: L 215 LEU cc_start: 0.7672 (tp) cc_final: 0.7173 (pt) outliers start: 302 outliers final: 206 residues processed: 2445 average time/residue: 1.0089 time to fit residues: 4246.7268 Evaluate side-chains 2520 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 2282 time to evaluate : 8.795 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 84 SER Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 203 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 295 ILE Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 302 MET Chi-restraints excluded: chain A residue 388 LEU Chi-restraints excluded: chain A residue 399 MET Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 563 SER Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 724 VAL Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 862 MET Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 880 VAL Chi-restraints excluded: chain A residue 984 GLU Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1143 SER Chi-restraints excluded: chain A residue 1159 LYS Chi-restraints excluded: chain A residue 1174 LEU Chi-restraints excluded: chain A residue 1215 MET Chi-restraints excluded: chain A residue 1299 ARG Chi-restraints excluded: chain A residue 1345 VAL Chi-restraints excluded: chain A residue 1391 ILE Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 108 ARG Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 209 GLN Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 539 LEU Chi-restraints excluded: chain B residue 546 ASN Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 612 LEU Chi-restraints excluded: chain B residue 641 VAL Chi-restraints excluded: chain B residue 724 VAL Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 872 GLN Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 882 ASP Chi-restraints excluded: chain B residue 974 LEU Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1174 LEU Chi-restraints excluded: chain B residue 1215 MET Chi-restraints excluded: chain B residue 1374 ASP Chi-restraints excluded: chain B residue 1383 ARG Chi-restraints excluded: chain B residue 1481 TRP Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 173 MET Chi-restraints excluded: chain C residue 192 THR Chi-restraints excluded: chain C residue 201 THR Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 11 ASP Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain D residue 269 SER Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain E residue 87 ASN Chi-restraints excluded: chain E residue 619 ASP Chi-restraints excluded: chain E residue 641 VAL Chi-restraints excluded: chain E residue 659 LEU Chi-restraints excluded: chain E residue 700 ILE Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 787 LEU Chi-restraints excluded: chain E residue 794 GLU Chi-restraints excluded: chain E residue 836 VAL Chi-restraints excluded: chain E residue 923 ILE Chi-restraints excluded: chain E residue 930 LEU Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1026 ILE Chi-restraints excluded: chain E residue 1041 VAL Chi-restraints excluded: chain E residue 1133 ASN Chi-restraints excluded: chain E residue 1151 LEU Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1306 SER Chi-restraints excluded: chain E residue 1314 ILE Chi-restraints excluded: chain E residue 1361 LEU Chi-restraints excluded: chain E residue 1376 ASN Chi-restraints excluded: chain E residue 1420 GLU Chi-restraints excluded: chain E residue 1455 LYS Chi-restraints excluded: chain E residue 1482 ASP Chi-restraints excluded: chain E residue 1573 MET Chi-restraints excluded: chain E residue 1588 ILE Chi-restraints excluded: chain E residue 1601 VAL Chi-restraints excluded: chain E residue 1623 ARG Chi-restraints excluded: chain E residue 1719 PHE Chi-restraints excluded: chain E residue 1831 SER Chi-restraints excluded: chain E residue 1832 ILE Chi-restraints excluded: chain E residue 1917 MET Chi-restraints excluded: chain E residue 1962 LEU Chi-restraints excluded: chain E residue 2065 HIS Chi-restraints excluded: chain E residue 2071 LEU Chi-restraints excluded: chain E residue 2113 PHE Chi-restraints excluded: chain E residue 2232 LEU Chi-restraints excluded: chain E residue 2297 ILE Chi-restraints excluded: chain E residue 2450 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 190 MET Chi-restraints excluded: chain F residue 215 GLU Chi-restraints excluded: chain F residue 480 LEU Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 683 PHE Chi-restraints excluded: chain F residue 847 LEU Chi-restraints excluded: chain F residue 877 ASP Chi-restraints excluded: chain F residue 940 THR Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 1030 SER Chi-restraints excluded: chain F residue 1118 GLU Chi-restraints excluded: chain F residue 1150 LEU Chi-restraints excluded: chain F residue 1151 LEU Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1223 ASN Chi-restraints excluded: chain F residue 1319 LEU Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1403 THR Chi-restraints excluded: chain F residue 1439 LEU Chi-restraints excluded: chain F residue 1467 MET Chi-restraints excluded: chain F residue 1482 ASP Chi-restraints excluded: chain F residue 1499 GLU Chi-restraints excluded: chain F residue 1546 VAL Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1623 ARG Chi-restraints excluded: chain F residue 1832 ILE Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 1959 MET Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2011 GLN Chi-restraints excluded: chain F residue 2028 TYR Chi-restraints excluded: chain F residue 2033 ASP Chi-restraints excluded: chain F residue 2127 LEU Chi-restraints excluded: chain F residue 2138 LEU Chi-restraints excluded: chain F residue 2184 SER Chi-restraints excluded: chain F residue 2304 GLU Chi-restraints excluded: chain F residue 2333 ILE Chi-restraints excluded: chain F residue 2342 GLU Chi-restraints excluded: chain F residue 2360 GLU Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 229 LEU Chi-restraints excluded: chain G residue 280 LEU Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 425 TRP Chi-restraints excluded: chain G residue 611 ILE Chi-restraints excluded: chain G residue 831 GLN Chi-restraints excluded: chain G residue 925 ASN Chi-restraints excluded: chain G residue 986 SER Chi-restraints excluded: chain G residue 1106 LYS Chi-restraints excluded: chain G residue 1146 ASP Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1215 MET Chi-restraints excluded: chain G residue 1220 PHE Chi-restraints excluded: chain G residue 1222 ASP Chi-restraints excluded: chain G residue 1238 TRP Chi-restraints excluded: chain G residue 1240 LYS Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain G residue 1341 GLU Chi-restraints excluded: chain G residue 1430 TRP Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 998 ILE Chi-restraints excluded: chain H residue 1070 LEU Chi-restraints excluded: chain H residue 1087 ILE Chi-restraints excluded: chain H residue 1094 TYR Chi-restraints excluded: chain H residue 1118 GLU Chi-restraints excluded: chain H residue 1245 ARG Chi-restraints excluded: chain H residue 1757 LYS Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 2259 THR Chi-restraints excluded: chain H residue 2263 ARG Chi-restraints excluded: chain H residue 2286 MET Chi-restraints excluded: chain H residue 2342 GLU Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain J residue 60 GLN Chi-restraints excluded: chain J residue 136 TYR Chi-restraints excluded: chain J residue 155 ASP Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 365 ILE Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 593 ILE Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 611 ILE Chi-restraints excluded: chain J residue 751 GLU Chi-restraints excluded: chain J residue 831 GLN Chi-restraints excluded: chain J residue 865 GLU Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 966 THR Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 986 SER Chi-restraints excluded: chain J residue 1073 SER Chi-restraints excluded: chain J residue 1105 LYS Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1220 PHE Chi-restraints excluded: chain J residue 1267 ASP Chi-restraints excluded: chain J residue 1290 ASP Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 961 LEU Chi-restraints excluded: chain K residue 971 VAL Chi-restraints excluded: chain K residue 1044 THR Chi-restraints excluded: chain K residue 1049 LEU Chi-restraints excluded: chain K residue 1070 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1119 MET Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 1245 ARG Chi-restraints excluded: chain K residue 1266 LEU Chi-restraints excluded: chain K residue 1768 GLU Chi-restraints excluded: chain K residue 2141 GLN Chi-restraints excluded: chain K residue 2150 LEU Chi-restraints excluded: chain K residue 2285 LEU Chi-restraints excluded: chain K residue 2464 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 415 optimal weight: 0.5980 chunk 1112 optimal weight: 0.0270 chunk 244 optimal weight: 8.9990 chunk 725 optimal weight: 0.7980 chunk 304 optimal weight: 8.9990 chunk 1236 optimal weight: 0.5980 chunk 1026 optimal weight: 4.9990 chunk 572 optimal weight: 3.9990 chunk 102 optimal weight: 9.9990 chunk 409 optimal weight: 1.9990 chunk 649 optimal weight: 0.0670 overall best weight: 0.4176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN ** A 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN ** A 823 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1000 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1530 HIS B 209 GLN B 813 GLN B 822 GLN ** B 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 249 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1241 GLN ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2011 GLN ** F 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1294 GLN F1766 ASN ** F1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 405 HIS G 533 ASN ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 908 GLN ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1910 GLN ** K1977 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K2343 ASN L 12 HIS Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6743 moved from start: 0.1837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 104909 Z= 0.167 Angle : 0.649 13.469 142269 Z= 0.317 Chirality : 0.042 0.249 16203 Planarity : 0.004 0.060 18059 Dihedral : 4.708 56.838 13752 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 13.08 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.01 % Favored : 93.96 % Rotamer: Outliers : 2.47 % Allowed : 18.52 % Favored : 79.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.49 (0.08), residues: 12688 helix: 0.78 (0.07), residues: 6693 sheet: -0.54 (0.15), residues: 1233 loop : -1.87 (0.09), residues: 4762 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.001 TRP F1662 HIS 0.009 0.001 HIS E1864 PHE 0.044 0.001 PHE K2143 TYR 0.036 0.001 TYR E1655 ARG 0.009 0.000 ARG E1885 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2606 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 282 poor density : 2324 time to evaluate : 8.743 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: A 43 ASP cc_start: 0.7080 (t0) cc_final: 0.6675 (t0) REVERT: A 56 GLU cc_start: 0.7585 (mp0) cc_final: 0.7184 (mp0) REVERT: A 189 GLU cc_start: 0.6097 (mp0) cc_final: 0.5866 (mp0) REVERT: A 209 GLN cc_start: 0.6897 (pp30) cc_final: 0.6524 (pp30) REVERT: A 234 LYS cc_start: 0.7660 (pttt) cc_final: 0.7203 (pttm) REVERT: A 241 LYS cc_start: 0.8588 (tppt) cc_final: 0.8160 (tppt) REVERT: A 261 ASP cc_start: 0.6992 (t70) cc_final: 0.6115 (t0) REVERT: A 272 GLU cc_start: 0.7468 (pp20) cc_final: 0.6957 (pp20) REVERT: A 283 ASP cc_start: 0.7415 (p0) cc_final: 0.6477 (p0) REVERT: A 377 LYS cc_start: 0.7585 (tppt) cc_final: 0.7355 (ttmm) REVERT: A 411 GLU cc_start: 0.5985 (pm20) cc_final: 0.5776 (pm20) REVERT: A 414 ASP cc_start: 0.7539 (t0) cc_final: 0.7194 (t0) REVERT: A 552 GLU cc_start: 0.6876 (tm-30) cc_final: 0.6284 (tm-30) REVERT: A 567 ARG cc_start: 0.7941 (mtp-110) cc_final: 0.7210 (mtp-110) REVERT: A 791 LYS cc_start: 0.7014 (mmmm) cc_final: 0.6779 (mmmm) REVERT: A 796 GLU cc_start: 0.7114 (tt0) cc_final: 0.6395 (tt0) REVERT: A 825 PHE cc_start: 0.8606 (OUTLIER) cc_final: 0.7555 (t80) REVERT: A 862 MET cc_start: 0.7435 (OUTLIER) cc_final: 0.6604 (pmm) REVERT: A 865 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8102 (mt-10) REVERT: A 882 ASP cc_start: 0.7066 (t0) cc_final: 0.6629 (t0) REVERT: A 902 ASN cc_start: 0.6954 (m-40) cc_final: 0.6674 (m-40) REVERT: A 996 GLU cc_start: 0.8057 (tm-30) cc_final: 0.7672 (tm-30) REVERT: A 1156 GLN cc_start: 0.7523 (mt0) cc_final: 0.7255 (mt0) REVERT: A 1221 GLU cc_start: 0.7152 (tm-30) cc_final: 0.6623 (tm-30) REVERT: A 1299 ARG cc_start: 0.5670 (OUTLIER) cc_final: 0.5330 (tpt90) REVERT: A 1344 GLU cc_start: 0.7278 (tp30) cc_final: 0.7004 (tp30) REVERT: A 1378 ARG cc_start: 0.5627 (mtm180) cc_final: 0.5144 (mtm180) REVERT: A 1532 MET cc_start: 0.7005 (mpp) cc_final: 0.6379 (mmt) REVERT: B 48 LYS cc_start: 0.7748 (ptpt) cc_final: 0.7286 (ptpt) REVERT: B 52 ASN cc_start: 0.8348 (m110) cc_final: 0.8120 (m-40) REVERT: B 226 GLU cc_start: 0.7142 (tp30) cc_final: 0.6665 (tp30) REVERT: B 234 LYS cc_start: 0.7327 (pttm) cc_final: 0.6994 (pttt) REVERT: B 261 ASP cc_start: 0.7345 (t70) cc_final: 0.6668 (t0) REVERT: B 384 MET cc_start: 0.7537 (tpt) cc_final: 0.7079 (tpt) REVERT: B 414 ASP cc_start: 0.7663 (t0) cc_final: 0.7351 (t0) REVERT: B 623 ASP cc_start: 0.7239 (t70) cc_final: 0.6736 (p0) REVERT: B 715 MET cc_start: 0.8058 (OUTLIER) cc_final: 0.7687 (mmt) REVERT: B 729 LEU cc_start: 0.7503 (tp) cc_final: 0.7163 (tp) REVERT: B 757 GLN cc_start: 0.6864 (OUTLIER) cc_final: 0.6621 (tt0) REVERT: B 825 PHE cc_start: 0.8319 (OUTLIER) cc_final: 0.7153 (t80) REVERT: B 826 GLU cc_start: 0.7073 (tp30) cc_final: 0.6548 (tp30) REVERT: B 862 MET cc_start: 0.7824 (ptp) cc_final: 0.7412 (ptp) REVERT: B 882 ASP cc_start: 0.6844 (OUTLIER) cc_final: 0.6233 (t0) REVERT: B 963 ILE cc_start: 0.8298 (tp) cc_final: 0.8073 (tp) REVERT: B 1007 PHE cc_start: 0.7661 (OUTLIER) cc_final: 0.7448 (p90) REVERT: B 1099 MET cc_start: 0.8484 (tmm) cc_final: 0.8225 (tmm) REVERT: B 1186 GLU cc_start: 0.7203 (tp30) cc_final: 0.6408 (tm-30) REVERT: B 1221 GLU cc_start: 0.7636 (tm-30) cc_final: 0.6987 (tm-30) REVERT: B 1316 GLU cc_start: 0.5807 (pp20) cc_final: 0.5402 (pp20) REVERT: B 1321 ARG cc_start: 0.7609 (tpp80) cc_final: 0.7223 (mmp80) REVERT: B 1361 ASP cc_start: 0.7600 (t0) cc_final: 0.6875 (p0) REVERT: B 1385 ASP cc_start: 0.7580 (p0) cc_final: 0.7301 (p0) REVERT: B 1525 MET cc_start: 0.6267 (mmp) cc_final: 0.5559 (mmt) REVERT: B 1533 MET cc_start: 0.5179 (OUTLIER) cc_final: 0.4564 (tpt) REVERT: C 90 MET cc_start: 0.5463 (mmp) cc_final: 0.5035 (mmp) REVERT: C 120 ASN cc_start: 0.6601 (t0) cc_final: 0.6216 (t0) REVERT: C 251 ARG cc_start: 0.8185 (mmm160) cc_final: 0.7860 (mmm-85) REVERT: C 254 TRP cc_start: 0.7725 (m100) cc_final: 0.6728 (m100) REVERT: D 43 ASP cc_start: 0.7978 (p0) cc_final: 0.7687 (p0) REVERT: D 53 GLN cc_start: 0.7515 (pp30) cc_final: 0.6902 (pp30) REVERT: D 90 MET cc_start: 0.5458 (mmp) cc_final: 0.5124 (mmp) REVERT: D 120 ASN cc_start: 0.6909 (t0) cc_final: 0.6484 (t0) REVERT: D 178 ASN cc_start: 0.6778 (t0) cc_final: 0.6266 (t0) REVERT: D 236 ILE cc_start: 0.7769 (tp) cc_final: 0.7556 (tp) REVERT: D 239 ASP cc_start: 0.8184 (m-30) cc_final: 0.7902 (m-30) REVERT: D 254 TRP cc_start: 0.7308 (m100) cc_final: 0.6843 (m100) REVERT: D 256 CYS cc_start: 0.6995 (p) cc_final: 0.6635 (p) REVERT: E 161 TYR cc_start: 0.6291 (t80) cc_final: 0.5776 (t80) REVERT: E 347 LYS cc_start: 0.8647 (mmpt) cc_final: 0.7997 (mmmt) REVERT: E 489 LEU cc_start: 0.7359 (mm) cc_final: 0.7107 (mm) REVERT: E 580 MET cc_start: 0.7026 (ppp) cc_final: 0.6621 (ppp) REVERT: E 596 LEU cc_start: 0.7368 (mt) cc_final: 0.7111 (tp) REVERT: E 628 LYS cc_start: 0.7455 (ptpt) cc_final: 0.7250 (ptpt) REVERT: E 648 ILE cc_start: 0.7769 (tp) cc_final: 0.7394 (tp) REVERT: E 732 MET cc_start: 0.7677 (tmm) cc_final: 0.7159 (tmm) REVERT: E 828 GLN cc_start: 0.7485 (mp-120) cc_final: 0.7211 (mm-40) REVERT: E 868 ARG cc_start: 0.8000 (mmt-90) cc_final: 0.7793 (mmt-90) REVERT: E 944 GLN cc_start: 0.7211 (tp40) cc_final: 0.6728 (tp40) REVERT: E 959 SER cc_start: 0.8878 (p) cc_final: 0.8567 (p) REVERT: E 972 MET cc_start: 0.7642 (mmt) cc_final: 0.7353 (mmp) REVERT: E 1043 GLU cc_start: 0.7636 (mm-30) cc_final: 0.7093 (tt0) REVERT: E 1056 GLN cc_start: 0.7207 (pp30) cc_final: 0.6802 (pp30) REVERT: E 1112 LYS cc_start: 0.8375 (mmmm) cc_final: 0.8172 (mmmm) REVERT: E 1156 ASP cc_start: 0.7456 (t0) cc_final: 0.7149 (t0) REVERT: E 1183 ASN cc_start: 0.8038 (p0) cc_final: 0.7802 (p0) REVERT: E 1250 GLN cc_start: 0.7593 (tm-30) cc_final: 0.7362 (pm20) REVERT: E 1253 LYS cc_start: 0.8590 (mppt) cc_final: 0.8085 (mmtp) REVERT: E 1273 LEU cc_start: 0.8630 (tt) cc_final: 0.8138 (tp) REVERT: E 1276 GLU cc_start: 0.7517 (mp0) cc_final: 0.6926 (mp0) REVERT: E 1294 GLN cc_start: 0.8251 (pt0) cc_final: 0.7935 (pt0) REVERT: E 1296 ASP cc_start: 0.7542 (t70) cc_final: 0.7226 (t0) REVERT: E 1316 GLN cc_start: 0.7729 (tp-100) cc_final: 0.6890 (tp-100) REVERT: E 1376 ASN cc_start: 0.7683 (t0) cc_final: 0.7254 (t0) REVERT: E 1378 GLN cc_start: 0.8292 (OUTLIER) cc_final: 0.7426 (pm20) REVERT: E 1390 LYS cc_start: 0.8387 (mmmm) cc_final: 0.7723 (tptm) REVERT: E 1433 MET cc_start: 0.7731 (ptp) cc_final: 0.7525 (ptp) REVERT: E 1446 GLU cc_start: 0.8332 (mm-30) cc_final: 0.7793 (mm-30) REVERT: E 1448 LEU cc_start: 0.8228 (OUTLIER) cc_final: 0.7960 (mt) REVERT: E 1462 GLU cc_start: 0.8320 (pm20) cc_final: 0.7961 (mp0) REVERT: E 1467 MET cc_start: 0.8370 (ptp) cc_final: 0.7804 (ptp) REVERT: E 1498 LYS cc_start: 0.8192 (ttpt) cc_final: 0.7829 (ttpp) REVERT: E 1514 LYS cc_start: 0.7648 (pptt) cc_final: 0.7416 (pptt) REVERT: E 1540 ARG cc_start: 0.8251 (mtt-85) cc_final: 0.7812 (mtt-85) REVERT: E 1555 GLU cc_start: 0.8293 (tm-30) cc_final: 0.7955 (tp30) REVERT: E 1556 GLU cc_start: 0.7899 (pp20) cc_final: 0.7683 (pp20) REVERT: E 1573 MET cc_start: 0.7374 (OUTLIER) cc_final: 0.6846 (tmm) REVERT: E 1574 ARG cc_start: 0.7686 (mtm110) cc_final: 0.7463 (mtm180) REVERT: E 1592 GLN cc_start: 0.8042 (pp30) cc_final: 0.7526 (pp30) REVERT: E 1620 LYS cc_start: 0.8896 (mmmm) cc_final: 0.8696 (mmmm) REVERT: E 1657 GLN cc_start: 0.7833 (pm20) cc_final: 0.7457 (pm20) REVERT: E 1711 TYR cc_start: 0.8140 (m-80) cc_final: 0.7554 (m-80) REVERT: E 1759 TRP cc_start: 0.7504 (m100) cc_final: 0.5985 (m100) REVERT: E 1828 PHE cc_start: 0.7697 (m-10) cc_final: 0.7137 (m-10) REVERT: E 1830 HIS cc_start: 0.7580 (t70) cc_final: 0.6482 (t70) REVERT: E 1832 ILE cc_start: 0.8450 (OUTLIER) cc_final: 0.8204 (mp) REVERT: E 1834 LEU cc_start: 0.8311 (mt) cc_final: 0.7920 (mt) REVERT: E 1850 TRP cc_start: 0.7270 (t-100) cc_final: 0.6886 (t-100) REVERT: E 1861 GLN cc_start: 0.8932 (mp10) cc_final: 0.8437 (mm-40) REVERT: E 1863 MET cc_start: 0.7845 (ppp) cc_final: 0.7435 (ppp) REVERT: E 1906 LYS cc_start: 0.8439 (mptt) cc_final: 0.8108 (mmtt) REVERT: E 1916 LEU cc_start: 0.8332 (mt) cc_final: 0.8086 (mt) REVERT: E 1936 GLU cc_start: 0.7371 (tm-30) cc_final: 0.6836 (tm-30) REVERT: E 1937 LYS cc_start: 0.8156 (pttp) cc_final: 0.7321 (pptt) REVERT: E 1938 MET cc_start: 0.7796 (mmm) cc_final: 0.7243 (mmm) REVERT: E 1954 HIS cc_start: 0.8571 (t70) cc_final: 0.8370 (t70) REVERT: E 1959 MET cc_start: 0.7492 (tpp) cc_final: 0.7246 (tpp) REVERT: E 1966 GLN cc_start: 0.7919 (mp10) cc_final: 0.7335 (mp10) REVERT: E 1987 MET cc_start: 0.7444 (mmm) cc_final: 0.6794 (mmm) REVERT: E 2059 GLN cc_start: 0.7252 (mp-120) cc_final: 0.6999 (mp10) REVERT: E 2109 ARG cc_start: 0.7833 (ttm110) cc_final: 0.7629 (ttm110) REVERT: E 2112 LYS cc_start: 0.8414 (tttt) cc_final: 0.8042 (tttp) REVERT: E 2113 PHE cc_start: 0.7231 (OUTLIER) cc_final: 0.6534 (t80) REVERT: E 2128 LYS cc_start: 0.8170 (mtmm) cc_final: 0.7794 (mttp) REVERT: E 2178 LEU cc_start: 0.7763 (mm) cc_final: 0.7292 (mm) REVERT: E 2212 MET cc_start: 0.8149 (mtp) cc_final: 0.7894 (mtm) REVERT: E 2289 ARG cc_start: 0.7645 (mpp80) cc_final: 0.7279 (mpp80) REVERT: E 2328 MET cc_start: 0.7331 (ptp) cc_final: 0.7073 (ptp) REVERT: E 2344 VAL cc_start: 0.8508 (p) cc_final: 0.8203 (m) REVERT: E 2345 MET cc_start: 0.8611 (tpt) cc_final: 0.8234 (tpt) REVERT: E 2350 ASP cc_start: 0.7287 (m-30) cc_final: 0.6859 (m-30) REVERT: E 2362 PHE cc_start: 0.7838 (p90) cc_final: 0.7595 (p90) REVERT: E 2427 LYS cc_start: 0.8698 (pttm) cc_final: 0.8365 (ptmm) REVERT: F 347 LYS cc_start: 0.8775 (mmpt) cc_final: 0.7890 (mmmt) REVERT: F 436 MET cc_start: 0.6007 (pmm) cc_final: 0.5645 (pmm) REVERT: F 444 ARG cc_start: 0.6858 (tmt-80) cc_final: 0.6466 (tmt-80) REVERT: F 454 ARG cc_start: 0.8275 (tpp-160) cc_final: 0.7712 (tpp-160) REVERT: F 460 ASP cc_start: 0.8244 (t0) cc_final: 0.7808 (t0) REVERT: F 499 GLU cc_start: 0.8032 (tm-30) cc_final: 0.7662 (pt0) REVERT: F 595 ARG cc_start: 0.6468 (tpp80) cc_final: 0.6033 (mmm-85) REVERT: F 596 LEU cc_start: 0.7574 (mt) cc_final: 0.7173 (mt) REVERT: F 628 LYS cc_start: 0.7413 (ptpp) cc_final: 0.7131 (ptpp) REVERT: F 656 GLU cc_start: 0.7159 (pm20) cc_final: 0.6672 (pm20) REVERT: F 658 ARG cc_start: 0.7852 (ptp-170) cc_final: 0.7585 (ptp-170) REVERT: F 722 GLU cc_start: 0.6797 (tp30) cc_final: 0.6589 (mm-30) REVERT: F 797 ARG cc_start: 0.7127 (ppt170) cc_final: 0.6804 (ppt170) REVERT: F 803 MET cc_start: 0.7070 (tpt) cc_final: 0.6380 (tpp) REVERT: F 864 ARG cc_start: 0.8063 (mtm-85) cc_final: 0.7200 (mtm-85) REVERT: F 868 ARG cc_start: 0.7701 (mpt180) cc_final: 0.7125 (mmt180) REVERT: F 877 ASP cc_start: 0.8115 (OUTLIER) cc_final: 0.7839 (p0) REVERT: F 879 TYR cc_start: 0.6689 (t80) cc_final: 0.6426 (t80) REVERT: F 972 MET cc_start: 0.8229 (mmt) cc_final: 0.8022 (mmt) REVERT: F 1013 PHE cc_start: 0.6655 (t80) cc_final: 0.6347 (t80) REVERT: F 1056 GLN cc_start: 0.6959 (pp30) cc_final: 0.6544 (pp30) REVERT: F 1113 ASN cc_start: 0.8216 (t0) cc_final: 0.7923 (t0) REVERT: F 1120 SER cc_start: 0.7970 (OUTLIER) cc_final: 0.7524 (t) REVERT: F 1152 GLN cc_start: 0.7673 (tp40) cc_final: 0.7136 (tm-30) REVERT: F 1253 LYS cc_start: 0.8615 (mppt) cc_final: 0.8068 (mmtp) REVERT: F 1270 TYR cc_start: 0.7418 (t80) cc_final: 0.7206 (t80) REVERT: F 1295 GLU cc_start: 0.7427 (pp20) cc_final: 0.7011 (tm-30) REVERT: F 1326 GLU cc_start: 0.7437 (tm-30) cc_final: 0.7037 (tm-30) REVERT: F 1380 HIS cc_start: 0.7693 (m-70) cc_final: 0.7436 (m-70) REVERT: F 1430 GLU cc_start: 0.8624 (mp0) cc_final: 0.8318 (mp0) REVERT: F 1432 MET cc_start: 0.7882 (mpp) cc_final: 0.7348 (mpp) REVERT: F 1462 GLU cc_start: 0.8342 (pm20) cc_final: 0.7950 (pm20) REVERT: F 1487 TYR cc_start: 0.8102 (m-80) cc_final: 0.7474 (m-80) REVERT: F 1509 ARG cc_start: 0.8193 (ptt90) cc_final: 0.7763 (ptt90) REVERT: F 1523 ARG cc_start: 0.7759 (mmt180) cc_final: 0.7524 (mmt180) REVERT: F 1542 TYR cc_start: 0.7949 (t80) cc_final: 0.7338 (t80) REVERT: F 1574 ARG cc_start: 0.7815 (mpp-170) cc_final: 0.7452 (mpp-170) REVERT: F 1578 ASN cc_start: 0.7909 (m-40) cc_final: 0.7543 (m-40) REVERT: F 1584 CYS cc_start: 0.7805 (m) cc_final: 0.7463 (t) REVERT: F 1592 GLN cc_start: 0.8045 (pp30) cc_final: 0.7471 (pp30) REVERT: F 1620 LYS cc_start: 0.9150 (mmmt) cc_final: 0.8855 (mmmm) REVERT: F 1624 MET cc_start: 0.7546 (tpt) cc_final: 0.7242 (tpt) REVERT: F 1711 TYR cc_start: 0.8231 (m-80) cc_final: 0.7755 (m-80) REVERT: F 1722 GLN cc_start: 0.8276 (mp10) cc_final: 0.8010 (pm20) REVERT: F 1739 ASP cc_start: 0.7969 (m-30) cc_final: 0.7702 (m-30) REVERT: F 1766 ASN cc_start: 0.7933 (m110) cc_final: 0.7546 (m110) REVERT: F 1832 ILE cc_start: 0.8349 (OUTLIER) cc_final: 0.8131 (mp) REVERT: F 1850 TRP cc_start: 0.7158 (t-100) cc_final: 0.6847 (t-100) REVERT: F 1863 MET cc_start: 0.7725 (ppp) cc_final: 0.7293 (ppp) REVERT: F 1877 GLU cc_start: 0.7578 (mp0) cc_final: 0.7322 (mp0) REVERT: F 1901 LEU cc_start: 0.8529 (mt) cc_final: 0.8306 (mt) REVERT: F 1936 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7165 (tp30) REVERT: F 1937 LYS cc_start: 0.8556 (mtmt) cc_final: 0.8265 (mtmm) REVERT: F 1954 HIS cc_start: 0.8306 (t70) cc_final: 0.7982 (t70) REVERT: F 1959 MET cc_start: 0.7387 (OUTLIER) cc_final: 0.7075 (mpp) REVERT: F 1963 TRP cc_start: 0.6823 (m100) cc_final: 0.6601 (m100) REVERT: F 1966 GLN cc_start: 0.7609 (pp30) cc_final: 0.7180 (pp30) REVERT: F 2112 LYS cc_start: 0.8139 (tttm) cc_final: 0.7740 (tttp) REVERT: F 2151 GLN cc_start: 0.8156 (pp30) cc_final: 0.7750 (pp30) REVERT: F 2178 LEU cc_start: 0.7198 (mm) cc_final: 0.6897 (mm) REVERT: F 2185 ASP cc_start: 0.7275 (p0) cc_final: 0.6821 (p0) REVERT: F 2217 ASP cc_start: 0.7840 (p0) cc_final: 0.7510 (p0) REVERT: F 2268 MET cc_start: 0.7934 (tpp) cc_final: 0.7680 (tpp) REVERT: F 2304 GLU cc_start: 0.7731 (OUTLIER) cc_final: 0.7494 (tp30) REVERT: F 2342 GLU cc_start: 0.7051 (OUTLIER) cc_final: 0.6839 (pm20) REVERT: F 2351 ASN cc_start: 0.7412 (t160) cc_final: 0.6969 (t0) REVERT: F 2364 PHE cc_start: 0.6742 (m-80) cc_final: 0.6366 (m-80) REVERT: G 57 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7640 (mt-10) REVERT: G 80 GLN cc_start: 0.6344 (mp10) cc_final: 0.5825 (mp10) REVERT: G 122 LYS cc_start: 0.8422 (mmmt) cc_final: 0.8211 (mmmt) REVERT: G 291 CYS cc_start: 0.8281 (m) cc_final: 0.7891 (m) REVERT: G 344 LEU cc_start: 0.7748 (mt) cc_final: 0.7351 (mt) REVERT: G 580 LEU cc_start: 0.7938 (tt) cc_final: 0.7708 (mt) REVERT: G 638 MET cc_start: 0.6721 (mmp) cc_final: 0.5854 (mmp) REVERT: G 747 ILE cc_start: 0.7958 (tp) cc_final: 0.7663 (tp) REVERT: G 788 LYS cc_start: 0.8210 (tmtt) cc_final: 0.7834 (tptp) REVERT: G 816 GLU cc_start: 0.7184 (tp30) cc_final: 0.6805 (tp30) REVERT: G 827 GLU cc_start: 0.7034 (mt-10) cc_final: 0.6724 (mt-10) REVERT: G 835 GLN cc_start: 0.7461 (tm-30) cc_final: 0.7119 (tm-30) REVERT: G 869 ARG cc_start: 0.7742 (mtm110) cc_final: 0.7532 (mtm110) REVERT: G 901 ILE cc_start: 0.8592 (mt) cc_final: 0.8237 (mm) REVERT: G 1010 MET cc_start: 0.7732 (tpt) cc_final: 0.7358 (tpt) REVERT: G 1070 MET cc_start: 0.7357 (ppp) cc_final: 0.7141 (ppp) REVERT: G 1106 LYS cc_start: 0.6076 (OUTLIER) cc_final: 0.5791 (mmpt) REVERT: G 1150 GLU cc_start: 0.6075 (OUTLIER) cc_final: 0.5435 (pm20) REVERT: G 1215 MET cc_start: 0.6748 (OUTLIER) cc_final: 0.6491 (ttm) REVERT: G 1219 GLN cc_start: 0.8131 (tm-30) cc_final: 0.7914 (tm-30) REVERT: G 1220 PHE cc_start: 0.7734 (OUTLIER) cc_final: 0.7397 (t80) REVERT: G 1343 VAL cc_start: 0.7929 (t) cc_final: 0.7685 (p) REVERT: G 1426 VAL cc_start: 0.7937 (m) cc_final: 0.7702 (p) REVERT: H 927 MET cc_start: 0.7466 (ptp) cc_final: 0.6913 (ptp) REVERT: H 931 ASN cc_start: 0.7826 (p0) cc_final: 0.7250 (p0) REVERT: H 932 ASP cc_start: 0.8206 (OUTLIER) cc_final: 0.7843 (p0) REVERT: H 982 PHE cc_start: 0.7254 (t80) cc_final: 0.7020 (t80) REVERT: H 991 ILE cc_start: 0.7945 (mt) cc_final: 0.7700 (mt) REVERT: H 998 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.7459 (tt) REVERT: H 1005 ILE cc_start: 0.7733 (mt) cc_final: 0.7511 (mt) REVERT: H 1013 PHE cc_start: 0.6685 (m-80) cc_final: 0.6214 (m-80) REVERT: H 1048 PHE cc_start: 0.7045 (m-10) cc_final: 0.6207 (m-10) REVERT: H 1091 MET cc_start: 0.8099 (ptm) cc_final: 0.7748 (ptm) REVERT: H 1131 LEU cc_start: 0.8051 (mm) cc_final: 0.7763 (mm) REVERT: H 1245 ARG cc_start: 0.7312 (OUTLIER) cc_final: 0.6778 (pmt-80) REVERT: H 1270 TYR cc_start: 0.7630 (t80) cc_final: 0.7323 (t80) REVERT: H 1302 CYS cc_start: 0.8446 (m) cc_final: 0.8220 (m) REVERT: H 1717 ARG cc_start: 0.7230 (ptp90) cc_final: 0.6873 (tmm-80) REVERT: H 1938 MET cc_start: 0.6868 (tpt) cc_final: 0.6641 (mmm) REVERT: H 1957 ILE cc_start: 0.7814 (OUTLIER) cc_final: 0.7541 (mp) REVERT: H 1958 ARG cc_start: 0.7968 (mmt-90) cc_final: 0.7744 (mmp80) REVERT: H 1978 PHE cc_start: 0.8178 (t80) cc_final: 0.7833 (t80) REVERT: H 1997 MET cc_start: 0.3724 (pmm) cc_final: 0.3085 (ppp) REVERT: H 2023 GLU cc_start: 0.7059 (pp20) cc_final: 0.6839 (pp20) REVERT: H 2107 LYS cc_start: 0.8276 (tmmt) cc_final: 0.7733 (tmmt) REVERT: H 2183 ASN cc_start: 0.7219 (t0) cc_final: 0.6774 (t0) REVERT: H 2224 LYS cc_start: 0.7953 (mtmt) cc_final: 0.7472 (mtmt) REVERT: H 2228 PHE cc_start: 0.8357 (t80) cc_final: 0.7909 (t80) REVERT: H 2254 TRP cc_start: 0.7968 (t60) cc_final: 0.7719 (t60) REVERT: H 2261 TYR cc_start: 0.7766 (t80) cc_final: 0.7279 (t80) REVERT: H 2268 MET cc_start: 0.7596 (tpt) cc_final: 0.6103 (tpt) REVERT: H 2289 ARG cc_start: 0.7672 (ttm110) cc_final: 0.7289 (ttm110) REVERT: H 2296 HIS cc_start: 0.7526 (m90) cc_final: 0.6599 (m-70) REVERT: H 2342 GLU cc_start: 0.7270 (OUTLIER) cc_final: 0.6996 (mp0) REVERT: H 2345 MET cc_start: 0.8219 (mmp) cc_final: 0.7907 (mmp) REVERT: H 2352 LYS cc_start: 0.5678 (mmtt) cc_final: 0.5080 (mmtt) REVERT: H 2423 MET cc_start: 0.7241 (tmm) cc_final: 0.6710 (tmm) REVERT: H 2472 PRO cc_start: 0.7537 (Cg_endo) cc_final: 0.7246 (Cg_exo) REVERT: I 90 MET cc_start: 0.7720 (mmp) cc_final: 0.7265 (mmp) REVERT: J 45 LYS cc_start: 0.8483 (tmtt) cc_final: 0.8007 (tppt) REVERT: J 57 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7644 (mt-10) REVERT: J 154 GLU cc_start: 0.7251 (tp30) cc_final: 0.7032 (tp30) REVERT: J 312 LYS cc_start: 0.7948 (tptt) cc_final: 0.7515 (tptt) REVERT: J 421 MET cc_start: 0.7360 (tpp) cc_final: 0.6997 (tpp) REVERT: J 533 ASN cc_start: 0.7680 (m-40) cc_final: 0.7007 (m-40) REVERT: J 561 LEU cc_start: 0.7533 (tp) cc_final: 0.7112 (tp) REVERT: J 580 LEU cc_start: 0.8458 (mp) cc_final: 0.8141 (mm) REVERT: J 599 LYS cc_start: 0.7984 (ttpp) cc_final: 0.7756 (ttmm) REVERT: J 638 MET cc_start: 0.6535 (mmp) cc_final: 0.5702 (mmp) REVERT: J 816 GLU cc_start: 0.7148 (mm-30) cc_final: 0.6663 (mm-30) REVERT: J 826 GLU cc_start: 0.7994 (tp30) cc_final: 0.7323 (tp30) REVERT: J 827 GLU cc_start: 0.6832 (mt-10) cc_final: 0.6563 (mt-10) REVERT: J 829 TYR cc_start: 0.7710 (t80) cc_final: 0.7234 (t80) REVERT: J 869 ARG cc_start: 0.7587 (mtm-85) cc_final: 0.7315 (mtm-85) REVERT: J 937 GLU cc_start: 0.6879 (mt-10) cc_final: 0.6666 (mt-10) REVERT: J 1006 PRO cc_start: 0.7718 (Cg_exo) cc_final: 0.7225 (Cg_endo) REVERT: J 1105 LYS cc_start: 0.8126 (OUTLIER) cc_final: 0.6740 (mttp) REVERT: J 1106 LYS cc_start: 0.5792 (OUTLIER) cc_final: 0.4838 (mmpt) REVERT: J 1150 GLU cc_start: 0.7499 (tm-30) cc_final: 0.7080 (tm-30) REVERT: J 1219 GLN cc_start: 0.7743 (pp30) cc_final: 0.7520 (pp30) REVERT: J 1268 SER cc_start: 0.8255 (t) cc_final: 0.7957 (m) REVERT: J 1321 ARG cc_start: 0.7731 (ptm-80) cc_final: 0.6933 (ttt-90) REVERT: J 1341 GLU cc_start: 0.7685 (mp0) cc_final: 0.7422 (mp0) REVERT: J 1380 TYR cc_start: 0.6890 (m-80) cc_final: 0.6316 (m-80) REVERT: J 1525 MET cc_start: 0.4964 (ppp) cc_final: 0.4349 (ppp) REVERT: K 914 ASN cc_start: 0.8155 (p0) cc_final: 0.7823 (t0) REVERT: K 918 TYR cc_start: 0.4927 (m-80) cc_final: 0.4711 (m-80) REVERT: K 947 MET cc_start: 0.7656 (mmt) cc_final: 0.7420 (mmt) REVERT: K 952 ASN cc_start: 0.8435 (m-40) cc_final: 0.8060 (m-40) REVERT: K 960 PHE cc_start: 0.7470 (m-80) cc_final: 0.6977 (m-80) REVERT: K 964 ILE cc_start: 0.7962 (pt) cc_final: 0.6973 (mt) REVERT: K 990 LEU cc_start: 0.7636 (tt) cc_final: 0.7263 (pp) REVERT: K 1038 LYS cc_start: 0.8033 (tptt) cc_final: 0.7676 (tptm) REVERT: K 1043 GLU cc_start: 0.7705 (mp0) cc_final: 0.7125 (mp0) REVERT: K 1085 MET cc_start: 0.7823 (mmp) cc_final: 0.7349 (mmp) REVERT: K 1091 MET cc_start: 0.8277 (ptt) cc_final: 0.7797 (ptt) REVERT: K 1099 LEU cc_start: 0.9086 (pp) cc_final: 0.8878 (tt) REVERT: K 1125 GLN cc_start: 0.7193 (pp30) cc_final: 0.6879 (pp30) REVERT: K 1127 LEU cc_start: 0.8438 (mt) cc_final: 0.7931 (pp) REVERT: K 1132 ASN cc_start: 0.8306 (p0) cc_final: 0.8094 (p0) REVERT: K 1183 ASN cc_start: 0.8320 (t0) cc_final: 0.7812 (m-40) REVERT: K 1245 ARG cc_start: 0.7751 (OUTLIER) cc_final: 0.7293 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8051 (mtp85) cc_final: 0.7024 (ttp-110) REVERT: K 1302 CYS cc_start: 0.7973 (m) cc_final: 0.7768 (m) REVERT: K 1325 MET cc_start: 0.7673 (ppp) cc_final: 0.7457 (ppp) REVERT: K 1355 TYR cc_start: 0.8211 (m-10) cc_final: 0.8001 (m-10) REVERT: K 1842 ASP cc_start: 0.8310 (m-30) cc_final: 0.8047 (m-30) REVERT: K 1967 TRP cc_start: 0.6887 (m-90) cc_final: 0.6300 (m-90) REVERT: K 2043 ILE cc_start: 0.6655 (OUTLIER) cc_final: 0.6206 (mp) REVERT: K 2050 LYS cc_start: 0.8254 (pttp) cc_final: 0.7079 (ptpp) REVERT: K 2054 GLN cc_start: 0.8366 (mp10) cc_final: 0.8152 (mp10) REVERT: K 2124 LYS cc_start: 0.6729 (tmtt) cc_final: 0.6525 (tppt) REVERT: K 2192 ARG cc_start: 0.7792 (tpm170) cc_final: 0.7291 (tpm170) REVERT: K 2209 MET cc_start: 0.7878 (tmm) cc_final: 0.7201 (tmm) REVERT: K 2210 LEU cc_start: 0.7973 (pp) cc_final: 0.7234 (pp) REVERT: K 2216 TYR cc_start: 0.6773 (t80) cc_final: 0.6440 (t80) REVERT: K 2246 LEU cc_start: 0.7704 (mt) cc_final: 0.7396 (pp) REVERT: K 2258 ARG cc_start: 0.7930 (ppt170) cc_final: 0.7660 (ppt170) REVERT: K 2261 TYR cc_start: 0.7483 (t80) cc_final: 0.7193 (t80) REVERT: K 2268 MET cc_start: 0.8078 (tpt) cc_final: 0.6487 (tpt) REVERT: K 2296 HIS cc_start: 0.7074 (m170) cc_final: 0.6713 (m170) REVERT: K 2323 MET cc_start: 0.7331 (tpt) cc_final: 0.6822 (tpt) REVERT: K 2328 MET cc_start: 0.6095 (mmm) cc_final: 0.5851 (mmm) REVERT: K 2425 VAL cc_start: 0.8695 (t) cc_final: 0.8483 (p) REVERT: K 2426 LEU cc_start: 0.9072 (mt) cc_final: 0.8797 (mt) REVERT: K 2452 LYS cc_start: 0.8365 (tttt) cc_final: 0.7801 (pttt) REVERT: L 12 HIS cc_start: 0.7483 (t70) cc_final: 0.6520 (t-90) REVERT: L 88 ARG cc_start: 0.7021 (mmm160) cc_final: 0.6229 (mmp80) REVERT: L 215 LEU cc_start: 0.7638 (tp) cc_final: 0.7190 (pt) outliers start: 282 outliers final: 173 residues processed: 2451 average time/residue: 0.9634 time to fit residues: 4040.9222 Evaluate side-chains 2489 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 2283 time to evaluate : 9.989 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 ARG Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 203 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 862 MET Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 880 VAL Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1143 SER Chi-restraints excluded: chain A residue 1157 MET Chi-restraints excluded: chain A residue 1159 LYS Chi-restraints excluded: chain A residue 1174 LEU Chi-restraints excluded: chain A residue 1215 MET Chi-restraints excluded: chain A residue 1299 ARG Chi-restraints excluded: chain A residue 1345 VAL Chi-restraints excluded: chain A residue 1391 ILE Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 209 GLN Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 539 LEU Chi-restraints excluded: chain B residue 546 ASN Chi-restraints excluded: chain B residue 612 LEU Chi-restraints excluded: chain B residue 715 MET Chi-restraints excluded: chain B residue 724 VAL Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 757 GLN Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 872 GLN Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 882 ASP Chi-restraints excluded: chain B residue 974 LEU Chi-restraints excluded: chain B residue 1007 PHE Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1174 LEU Chi-restraints excluded: chain B residue 1304 MET Chi-restraints excluded: chain B residue 1383 ARG Chi-restraints excluded: chain B residue 1481 TRP Chi-restraints excluded: chain B residue 1533 MET Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 173 MET Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 11 ASP Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain E residue 87 ASN Chi-restraints excluded: chain E residue 189 VAL Chi-restraints excluded: chain E residue 619 ASP Chi-restraints excluded: chain E residue 656 GLU Chi-restraints excluded: chain E residue 659 LEU Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 787 LEU Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain E residue 836 VAL Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1030 SER Chi-restraints excluded: chain E residue 1151 LEU Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1317 MET Chi-restraints excluded: chain E residue 1361 LEU Chi-restraints excluded: chain E residue 1378 GLN Chi-restraints excluded: chain E residue 1420 GLU Chi-restraints excluded: chain E residue 1448 LEU Chi-restraints excluded: chain E residue 1573 MET Chi-restraints excluded: chain E residue 1601 VAL Chi-restraints excluded: chain E residue 1623 ARG Chi-restraints excluded: chain E residue 1724 GLU Chi-restraints excluded: chain E residue 1831 SER Chi-restraints excluded: chain E residue 1832 ILE Chi-restraints excluded: chain E residue 2011 GLN Chi-restraints excluded: chain E residue 2058 LEU Chi-restraints excluded: chain E residue 2113 PHE Chi-restraints excluded: chain E residue 2126 VAL Chi-restraints excluded: chain E residue 2232 LEU Chi-restraints excluded: chain E residue 2450 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 190 MET Chi-restraints excluded: chain F residue 215 GLU Chi-restraints excluded: chain F residue 480 LEU Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 683 PHE Chi-restraints excluded: chain F residue 847 LEU Chi-restraints excluded: chain F residue 877 ASP Chi-restraints excluded: chain F residue 940 THR Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 1120 SER Chi-restraints excluded: chain F residue 1150 LEU Chi-restraints excluded: chain F residue 1151 LEU Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1223 ASN Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1439 LEU Chi-restraints excluded: chain F residue 1467 MET Chi-restraints excluded: chain F residue 1482 ASP Chi-restraints excluded: chain F residue 1499 GLU Chi-restraints excluded: chain F residue 1546 VAL Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1623 ARG Chi-restraints excluded: chain F residue 1657 GLN Chi-restraints excluded: chain F residue 1832 ILE Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 1959 MET Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2011 GLN Chi-restraints excluded: chain F residue 2028 TYR Chi-restraints excluded: chain F residue 2033 ASP Chi-restraints excluded: chain F residue 2065 HIS Chi-restraints excluded: chain F residue 2127 LEU Chi-restraints excluded: chain F residue 2138 LEU Chi-restraints excluded: chain F residue 2184 SER Chi-restraints excluded: chain F residue 2304 GLU Chi-restraints excluded: chain F residue 2342 GLU Chi-restraints excluded: chain F residue 2360 GLU Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain G residue 229 LEU Chi-restraints excluded: chain G residue 280 LEU Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 839 LEU Chi-restraints excluded: chain G residue 925 ASN Chi-restraints excluded: chain G residue 1106 LYS Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1215 MET Chi-restraints excluded: chain G residue 1220 PHE Chi-restraints excluded: chain G residue 1238 TRP Chi-restraints excluded: chain G residue 1240 LYS Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain G residue 1341 GLU Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 998 ILE Chi-restraints excluded: chain H residue 1070 LEU Chi-restraints excluded: chain H residue 1087 ILE Chi-restraints excluded: chain H residue 1094 TYR Chi-restraints excluded: chain H residue 1118 GLU Chi-restraints excluded: chain H residue 1245 ARG Chi-restraints excluded: chain H residue 1317 MET Chi-restraints excluded: chain H residue 1324 PHE Chi-restraints excluded: chain H residue 1757 LYS Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 1976 ARG Chi-restraints excluded: chain H residue 2063 LEU Chi-restraints excluded: chain H residue 2263 ARG Chi-restraints excluded: chain H residue 2286 MET Chi-restraints excluded: chain H residue 2328 MET Chi-restraints excluded: chain H residue 2342 GLU Chi-restraints excluded: chain J residue 155 ASP Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 365 ILE Chi-restraints excluded: chain J residue 388 LEU Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 414 ASP Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 611 ILE Chi-restraints excluded: chain J residue 785 ILE Chi-restraints excluded: chain J residue 865 GLU Chi-restraints excluded: chain J residue 880 VAL Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 918 HIS Chi-restraints excluded: chain J residue 938 GLU Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 986 SER Chi-restraints excluded: chain J residue 1105 LYS Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1220 PHE Chi-restraints excluded: chain J residue 1267 ASP Chi-restraints excluded: chain J residue 1290 ASP Chi-restraints excluded: chain J residue 1461 CYS Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 961 LEU Chi-restraints excluded: chain K residue 1070 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1119 MET Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 1245 ARG Chi-restraints excluded: chain K residue 1768 GLU Chi-restraints excluded: chain K residue 2043 ILE Chi-restraints excluded: chain K residue 2150 LEU Chi-restraints excluded: chain L residue 266 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 1192 optimal weight: 6.9990 chunk 139 optimal weight: 0.9980 chunk 704 optimal weight: 10.0000 chunk 902 optimal weight: 3.9990 chunk 699 optimal weight: 0.7980 chunk 1040 optimal weight: 0.0570 chunk 690 optimal weight: 9.9990 chunk 1231 optimal weight: 4.9990 chunk 770 optimal weight: 3.9990 chunk 750 optimal weight: 9.9990 chunk 568 optimal weight: 5.9990 overall best weight: 1.9702 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN ** A 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN ** A 823 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 837 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1000 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 813 GLN B 925 ASN ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1830 HIS ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2011 GLN F 629 GLN F 811 GLN ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1766 ASN ** F1861 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2027 ASN ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2462 ASN G 405 HIS ** G 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2147 ASN ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1977 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6806 moved from start: 0.2036 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 104909 Z= 0.253 Angle : 0.689 14.189 142269 Z= 0.342 Chirality : 0.044 0.225 16203 Planarity : 0.005 0.067 18059 Dihedral : 4.813 57.385 13752 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 15.18 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.90 % Favored : 93.08 % Rotamer: Outliers : 2.61 % Allowed : 19.48 % Favored : 77.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.54 (0.08), residues: 12688 helix: 0.75 (0.07), residues: 6666 sheet: -0.67 (0.15), residues: 1233 loop : -1.86 (0.09), residues: 4789 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.002 TRP F1662 HIS 0.018 0.001 HIS J1465 PHE 0.042 0.002 PHE H2143 TYR 0.043 0.001 TYR E1487 ARG 0.012 0.000 ARG B 567 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2612 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 2314 time to evaluate : 8.941 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: A 43 ASP cc_start: 0.7250 (t0) cc_final: 0.6969 (t0) REVERT: A 56 GLU cc_start: 0.7622 (mp0) cc_final: 0.7263 (mp0) REVERT: A 154 GLU cc_start: 0.7076 (mp0) cc_final: 0.6751 (mp0) REVERT: A 209 GLN cc_start: 0.6862 (pp30) cc_final: 0.6433 (pp30) REVERT: A 241 LYS cc_start: 0.8609 (tppt) cc_final: 0.8210 (tppt) REVERT: A 261 ASP cc_start: 0.6998 (t70) cc_final: 0.6148 (t0) REVERT: A 283 ASP cc_start: 0.7343 (p0) cc_final: 0.6672 (p0) REVERT: A 414 ASP cc_start: 0.7619 (t0) cc_final: 0.7261 (t0) REVERT: A 552 GLU cc_start: 0.6889 (tm-30) cc_final: 0.6295 (tm-30) REVERT: A 567 ARG cc_start: 0.8053 (mtp-110) cc_final: 0.7392 (mtp-110) REVERT: A 791 LYS cc_start: 0.7006 (mmmm) cc_final: 0.6769 (mmmm) REVERT: A 825 PHE cc_start: 0.8661 (OUTLIER) cc_final: 0.7639 (t80) REVERT: A 862 MET cc_start: 0.7456 (OUTLIER) cc_final: 0.6710 (pmm) REVERT: A 865 GLU cc_start: 0.8502 (mt-10) cc_final: 0.8165 (mt-10) REVERT: A 882 ASP cc_start: 0.6902 (t0) cc_final: 0.6587 (t0) REVERT: A 902 ASN cc_start: 0.6648 (m-40) cc_final: 0.6416 (m-40) REVERT: A 996 GLU cc_start: 0.8085 (tm-30) cc_final: 0.7683 (tm-30) REVERT: A 1156 GLN cc_start: 0.7607 (mt0) cc_final: 0.7336 (mt0) REVERT: A 1221 GLU cc_start: 0.7304 (tm-30) cc_final: 0.6633 (tm-30) REVERT: A 1299 ARG cc_start: 0.5725 (OUTLIER) cc_final: 0.5423 (tpt90) REVERT: A 1344 GLU cc_start: 0.7234 (tp30) cc_final: 0.7024 (tp30) REVERT: A 1378 ARG cc_start: 0.5692 (mtm180) cc_final: 0.5138 (mtm180) REVERT: B 48 LYS cc_start: 0.7772 (ptpt) cc_final: 0.7315 (ptpt) REVERT: B 52 ASN cc_start: 0.8400 (m110) cc_final: 0.8183 (m-40) REVERT: B 183 LYS cc_start: 0.8367 (mtmm) cc_final: 0.8106 (mtpt) REVERT: B 226 GLU cc_start: 0.7227 (tp30) cc_final: 0.6804 (tp30) REVERT: B 234 LYS cc_start: 0.7371 (pttm) cc_final: 0.7047 (pttt) REVERT: B 261 ASP cc_start: 0.7364 (t70) cc_final: 0.6813 (t0) REVERT: B 283 ASP cc_start: 0.7347 (p0) cc_final: 0.6191 (p0) REVERT: B 384 MET cc_start: 0.7669 (tpt) cc_final: 0.7228 (tpt) REVERT: B 414 ASP cc_start: 0.7705 (t0) cc_final: 0.7402 (t0) REVERT: B 552 GLU cc_start: 0.6486 (OUTLIER) cc_final: 0.6047 (tm-30) REVERT: B 567 ARG cc_start: 0.8035 (ttm110) cc_final: 0.7307 (ttm110) REVERT: B 623 ASP cc_start: 0.7285 (t70) cc_final: 0.6856 (p0) REVERT: B 638 MET cc_start: 0.6824 (mmm) cc_final: 0.6373 (tpp) REVERT: B 715 MET cc_start: 0.8111 (OUTLIER) cc_final: 0.7717 (mmt) REVERT: B 729 LEU cc_start: 0.7751 (tp) cc_final: 0.7477 (tp) REVERT: B 825 PHE cc_start: 0.8374 (OUTLIER) cc_final: 0.7241 (t80) REVERT: B 826 GLU cc_start: 0.7120 (tp30) cc_final: 0.6602 (tp30) REVERT: B 833 HIS cc_start: 0.8664 (t-170) cc_final: 0.8392 (t-170) REVERT: B 862 MET cc_start: 0.7846 (ptp) cc_final: 0.7416 (ptp) REVERT: B 882 ASP cc_start: 0.6906 (OUTLIER) cc_final: 0.6308 (t0) REVERT: B 963 ILE cc_start: 0.8359 (tp) cc_final: 0.8126 (tp) REVERT: B 1070 MET cc_start: 0.7308 (pmm) cc_final: 0.6534 (pmm) REVERT: B 1081 LEU cc_start: 0.8558 (mp) cc_final: 0.8285 (mp) REVERT: B 1099 MET cc_start: 0.8477 (tmm) cc_final: 0.8193 (tmm) REVERT: B 1180 ASN cc_start: 0.7795 (t0) cc_final: 0.7545 (t0) REVERT: B 1221 GLU cc_start: 0.7758 (tm-30) cc_final: 0.6840 (tm-30) REVERT: B 1316 GLU cc_start: 0.5870 (pp20) cc_final: 0.5593 (pp20) REVERT: B 1321 ARG cc_start: 0.7714 (tpp80) cc_final: 0.7229 (mmp80) REVERT: B 1361 ASP cc_start: 0.7624 (t0) cc_final: 0.6945 (p0) REVERT: B 1385 ASP cc_start: 0.7479 (p0) cc_final: 0.7234 (p0) REVERT: B 1430 TRP cc_start: 0.5150 (OUTLIER) cc_final: 0.4845 (m-10) REVERT: B 1489 ASN cc_start: 0.6978 (t0) cc_final: 0.6526 (t0) REVERT: B 1525 MET cc_start: 0.6328 (mmp) cc_final: 0.5647 (mmt) REVERT: B 1533 MET cc_start: 0.5222 (OUTLIER) cc_final: 0.4627 (tpt) REVERT: C 90 MET cc_start: 0.5479 (mmp) cc_final: 0.5045 (mmp) REVERT: C 120 ASN cc_start: 0.6731 (t0) cc_final: 0.6349 (t0) REVERT: C 251 ARG cc_start: 0.8228 (mmm160) cc_final: 0.7897 (mmm-85) REVERT: C 254 TRP cc_start: 0.7774 (m100) cc_final: 0.6829 (m100) REVERT: D 43 ASP cc_start: 0.7960 (p0) cc_final: 0.7658 (p0) REVERT: D 53 GLN cc_start: 0.7518 (pp30) cc_final: 0.6887 (pp30) REVERT: D 90 MET cc_start: 0.5408 (mmp) cc_final: 0.5001 (mmp) REVERT: D 120 ASN cc_start: 0.6963 (t0) cc_final: 0.6544 (t0) REVERT: D 178 ASN cc_start: 0.6933 (t0) cc_final: 0.6438 (t0) REVERT: D 239 ASP cc_start: 0.8241 (m-30) cc_final: 0.7972 (m-30) REVERT: D 254 TRP cc_start: 0.7474 (m100) cc_final: 0.7028 (m100) REVERT: D 256 CYS cc_start: 0.6986 (p) cc_final: 0.6537 (p) REVERT: E 161 TYR cc_start: 0.6337 (t80) cc_final: 0.5811 (t80) REVERT: E 347 LYS cc_start: 0.8647 (mmpt) cc_final: 0.7947 (mmmt) REVERT: E 454 ARG cc_start: 0.8051 (tpp-160) cc_final: 0.7240 (tpp-160) REVERT: E 489 LEU cc_start: 0.7384 (mm) cc_final: 0.7125 (mm) REVERT: E 580 MET cc_start: 0.7044 (ppp) cc_final: 0.6724 (ppp) REVERT: E 729 PHE cc_start: 0.7533 (t80) cc_final: 0.7306 (t80) REVERT: E 732 MET cc_start: 0.7820 (tmm) cc_final: 0.7484 (tmm) REVERT: E 828 GLN cc_start: 0.7743 (mp-120) cc_final: 0.7404 (mm-40) REVERT: E 908 GLN cc_start: 0.8005 (pp30) cc_final: 0.7692 (pp30) REVERT: E 930 LEU cc_start: 0.6711 (OUTLIER) cc_final: 0.6154 (tp) REVERT: E 944 GLN cc_start: 0.7223 (tp40) cc_final: 0.6764 (tp40) REVERT: E 959 SER cc_start: 0.8946 (p) cc_final: 0.8630 (p) REVERT: E 972 MET cc_start: 0.7814 (mmt) cc_final: 0.7470 (mmt) REVERT: E 1013 PHE cc_start: 0.6538 (t80) cc_final: 0.6194 (t80) REVERT: E 1056 GLN cc_start: 0.7284 (pp30) cc_final: 0.6879 (pp30) REVERT: E 1156 ASP cc_start: 0.7457 (t0) cc_final: 0.7181 (t0) REVERT: E 1183 ASN cc_start: 0.8099 (p0) cc_final: 0.7804 (p0) REVERT: E 1250 GLN cc_start: 0.7610 (tm-30) cc_final: 0.7397 (pm20) REVERT: E 1253 LYS cc_start: 0.8618 (mppt) cc_final: 0.8105 (mmtp) REVERT: E 1273 LEU cc_start: 0.8612 (tt) cc_final: 0.8403 (tp) REVERT: E 1276 GLU cc_start: 0.7506 (mp0) cc_final: 0.7248 (mp0) REVERT: E 1294 GLN cc_start: 0.8275 (pt0) cc_final: 0.7967 (pt0) REVERT: E 1316 GLN cc_start: 0.7845 (tp-100) cc_final: 0.7027 (tp-100) REVERT: E 1390 LYS cc_start: 0.8580 (mmmm) cc_final: 0.8046 (tppp) REVERT: E 1412 GLU cc_start: 0.7740 (pm20) cc_final: 0.7524 (pm20) REVERT: E 1429 VAL cc_start: 0.8812 (m) cc_final: 0.8381 (m) REVERT: E 1433 MET cc_start: 0.7855 (ptp) cc_final: 0.7483 (ptp) REVERT: E 1446 GLU cc_start: 0.8386 (mm-30) cc_final: 0.8043 (mm-30) REVERT: E 1448 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8050 (mt) REVERT: E 1462 GLU cc_start: 0.8317 (pm20) cc_final: 0.7953 (mp0) REVERT: E 1467 MET cc_start: 0.8461 (ptp) cc_final: 0.7900 (ptp) REVERT: E 1498 LYS cc_start: 0.8229 (ttpt) cc_final: 0.7832 (ttpp) REVERT: E 1514 LYS cc_start: 0.7780 (pptt) cc_final: 0.7549 (pptt) REVERT: E 1530 LEU cc_start: 0.8127 (OUTLIER) cc_final: 0.7811 (mt) REVERT: E 1540 ARG cc_start: 0.8286 (mtt-85) cc_final: 0.7841 (mtt-85) REVERT: E 1555 GLU cc_start: 0.8318 (tm-30) cc_final: 0.7986 (tp30) REVERT: E 1556 GLU cc_start: 0.7907 (pp20) cc_final: 0.7707 (pp20) REVERT: E 1573 MET cc_start: 0.7359 (OUTLIER) cc_final: 0.6759 (tmm) REVERT: E 1628 LYS cc_start: 0.8729 (mmmt) cc_final: 0.8336 (mmtm) REVERT: E 1657 GLN cc_start: 0.7917 (pm20) cc_final: 0.7570 (pm20) REVERT: E 1711 TYR cc_start: 0.8186 (m-80) cc_final: 0.7597 (m-80) REVERT: E 1759 TRP cc_start: 0.7439 (m100) cc_final: 0.6272 (m100) REVERT: E 1828 PHE cc_start: 0.7698 (m-10) cc_final: 0.7152 (m-10) REVERT: E 1830 HIS cc_start: 0.7602 (t-90) cc_final: 0.6300 (t-90) REVERT: E 1832 ILE cc_start: 0.8481 (OUTLIER) cc_final: 0.8223 (mp) REVERT: E 1834 LEU cc_start: 0.8312 (mt) cc_final: 0.7886 (mt) REVERT: E 1850 TRP cc_start: 0.7356 (t-100) cc_final: 0.6968 (t-100) REVERT: E 1861 GLN cc_start: 0.8946 (mp10) cc_final: 0.8707 (mt0) REVERT: E 1863 MET cc_start: 0.7843 (ppp) cc_final: 0.7541 (ppp) REVERT: E 1906 LYS cc_start: 0.8472 (mptt) cc_final: 0.8145 (mmtt) REVERT: E 1916 LEU cc_start: 0.8371 (mt) cc_final: 0.8124 (mt) REVERT: E 1936 GLU cc_start: 0.7489 (tm-30) cc_final: 0.6834 (tm-30) REVERT: E 1937 LYS cc_start: 0.8209 (pttp) cc_final: 0.7655 (pttm) REVERT: E 1959 MET cc_start: 0.7673 (tpp) cc_final: 0.7396 (tpp) REVERT: E 1966 GLN cc_start: 0.8030 (mp10) cc_final: 0.7544 (mp10) REVERT: E 1987 MET cc_start: 0.7504 (mmm) cc_final: 0.6998 (mmm) REVERT: E 2109 ARG cc_start: 0.7905 (ttm110) cc_final: 0.7704 (ttm110) REVERT: E 2112 LYS cc_start: 0.8558 (tttt) cc_final: 0.8214 (tttp) REVERT: E 2113 PHE cc_start: 0.7330 (OUTLIER) cc_final: 0.6667 (t80) REVERT: E 2128 LYS cc_start: 0.8186 (mtmm) cc_final: 0.7715 (mttp) REVERT: E 2178 LEU cc_start: 0.7984 (mm) cc_final: 0.7494 (mm) REVERT: E 2212 MET cc_start: 0.8266 (mtp) cc_final: 0.7969 (mtm) REVERT: E 2289 ARG cc_start: 0.7732 (mpp80) cc_final: 0.7408 (mpp80) REVERT: E 2328 MET cc_start: 0.7544 (ptp) cc_final: 0.7257 (ptp) REVERT: E 2344 VAL cc_start: 0.8535 (p) cc_final: 0.8213 (m) REVERT: E 2345 MET cc_start: 0.8642 (tpt) cc_final: 0.8236 (tpt) REVERT: E 2350 ASP cc_start: 0.7411 (m-30) cc_final: 0.6995 (m-30) REVERT: E 2356 MET cc_start: 0.7852 (tmm) cc_final: 0.7528 (tmm) REVERT: E 2427 LYS cc_start: 0.8749 (pttm) cc_final: 0.8358 (ptmm) REVERT: F 347 LYS cc_start: 0.8763 (mmpt) cc_final: 0.7941 (mmmt) REVERT: F 444 ARG cc_start: 0.6463 (tmt-80) cc_final: 0.6125 (tmt-80) REVERT: F 454 ARG cc_start: 0.8282 (tpp-160) cc_final: 0.7760 (tpp-160) REVERT: F 460 ASP cc_start: 0.8316 (t0) cc_final: 0.7957 (t0) REVERT: F 499 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7579 (pt0) REVERT: F 596 LEU cc_start: 0.7473 (mt) cc_final: 0.7107 (mt) REVERT: F 628 LYS cc_start: 0.7498 (ptpp) cc_final: 0.7212 (ptpp) REVERT: F 656 GLU cc_start: 0.7160 (pm20) cc_final: 0.6692 (pm20) REVERT: F 680 ARG cc_start: 0.7087 (ttt180) cc_final: 0.6647 (ttt-90) REVERT: F 732 MET cc_start: 0.6981 (tmm) cc_final: 0.6639 (tmm) REVERT: F 797 ARG cc_start: 0.7272 (ppt170) cc_final: 0.7021 (ppt170) REVERT: F 803 MET cc_start: 0.7046 (tpt) cc_final: 0.6315 (tpp) REVERT: F 864 ARG cc_start: 0.8140 (mtm-85) cc_final: 0.7238 (mtm-85) REVERT: F 868 ARG cc_start: 0.7741 (mpt180) cc_final: 0.7133 (mmt180) REVERT: F 879 TYR cc_start: 0.6753 (t80) cc_final: 0.6446 (t80) REVERT: F 972 MET cc_start: 0.8276 (mmt) cc_final: 0.8006 (mmt) REVERT: F 1013 PHE cc_start: 0.6675 (t80) cc_final: 0.6362 (t80) REVERT: F 1027 GLU cc_start: 0.7636 (pp20) cc_final: 0.7411 (pp20) REVERT: F 1056 GLN cc_start: 0.7042 (pp30) cc_final: 0.6585 (pp30) REVERT: F 1113 ASN cc_start: 0.8191 (t0) cc_final: 0.7912 (t0) REVERT: F 1120 SER cc_start: 0.8047 (m) cc_final: 0.7582 (t) REVERT: F 1137 GLU cc_start: 0.7783 (tp30) cc_final: 0.7238 (tp30) REVERT: F 1253 LYS cc_start: 0.8592 (mppt) cc_final: 0.8114 (mmtp) REVERT: F 1295 GLU cc_start: 0.7484 (pp20) cc_final: 0.7073 (tm-30) REVERT: F 1317 MET cc_start: 0.7610 (tpp) cc_final: 0.7192 (tpp) REVERT: F 1326 GLU cc_start: 0.7473 (tm-30) cc_final: 0.7096 (tm-30) REVERT: F 1380 HIS cc_start: 0.7776 (m-70) cc_final: 0.7505 (m-70) REVERT: F 1430 GLU cc_start: 0.8648 (mp0) cc_final: 0.8338 (mp0) REVERT: F 1432 MET cc_start: 0.7968 (mpp) cc_final: 0.7412 (mpp) REVERT: F 1462 GLU cc_start: 0.8407 (pm20) cc_final: 0.8008 (pm20) REVERT: F 1487 TYR cc_start: 0.8192 (m-80) cc_final: 0.7566 (m-80) REVERT: F 1523 ARG cc_start: 0.7900 (mmt180) cc_final: 0.7529 (mmt180) REVERT: F 1538 TYR cc_start: 0.8024 (t80) cc_final: 0.7646 (t80) REVERT: F 1542 TYR cc_start: 0.7942 (t80) cc_final: 0.7299 (t80) REVERT: F 1574 ARG cc_start: 0.7905 (mpp-170) cc_final: 0.7547 (mpp-170) REVERT: F 1578 ASN cc_start: 0.7931 (m-40) cc_final: 0.7575 (m-40) REVERT: F 1584 CYS cc_start: 0.7998 (m) cc_final: 0.7505 (m) REVERT: F 1592 GLN cc_start: 0.8043 (pp30) cc_final: 0.7483 (pp30) REVERT: F 1620 LYS cc_start: 0.9174 (mmmt) cc_final: 0.8833 (mmmm) REVERT: F 1624 MET cc_start: 0.7564 (tpt) cc_final: 0.7271 (tpt) REVERT: F 1629 LYS cc_start: 0.8294 (ttmm) cc_final: 0.7856 (ttmm) REVERT: F 1711 TYR cc_start: 0.8253 (m-80) cc_final: 0.7781 (m-80) REVERT: F 1739 ASP cc_start: 0.7971 (m-30) cc_final: 0.7714 (m-30) REVERT: F 1766 ASN cc_start: 0.8199 (m-40) cc_final: 0.7730 (m110) REVERT: F 1832 ILE cc_start: 0.8318 (OUTLIER) cc_final: 0.8106 (mp) REVERT: F 1850 TRP cc_start: 0.7194 (t-100) cc_final: 0.6905 (t-100) REVERT: F 1863 MET cc_start: 0.7726 (ppp) cc_final: 0.7275 (ppp) REVERT: F 1877 GLU cc_start: 0.7660 (mp0) cc_final: 0.7288 (mp0) REVERT: F 1901 LEU cc_start: 0.8589 (mt) cc_final: 0.8358 (mt) REVERT: F 1935 ILE cc_start: 0.8555 (OUTLIER) cc_final: 0.8087 (mt) REVERT: F 1939 ARG cc_start: 0.7646 (ptm160) cc_final: 0.7165 (ptp90) REVERT: F 1954 HIS cc_start: 0.8376 (t70) cc_final: 0.8066 (t70) REVERT: F 1959 MET cc_start: 0.7508 (OUTLIER) cc_final: 0.7160 (mpp) REVERT: F 1963 TRP cc_start: 0.6896 (m100) cc_final: 0.6527 (m100) REVERT: F 1966 GLN cc_start: 0.7698 (pp30) cc_final: 0.7284 (pp30) REVERT: F 2112 LYS cc_start: 0.8164 (tttm) cc_final: 0.7758 (tttp) REVERT: F 2151 GLN cc_start: 0.8212 (pp30) cc_final: 0.7789 (pp30) REVERT: F 2178 LEU cc_start: 0.7287 (mm) cc_final: 0.7058 (mm) REVERT: F 2185 ASP cc_start: 0.7306 (p0) cc_final: 0.6970 (p0) REVERT: F 2212 MET cc_start: 0.8405 (ttm) cc_final: 0.8198 (ttm) REVERT: F 2217 ASP cc_start: 0.7862 (p0) cc_final: 0.7540 (p0) REVERT: F 2233 ASN cc_start: 0.7602 (m110) cc_final: 0.7350 (m110) REVERT: F 2249 ARG cc_start: 0.7388 (OUTLIER) cc_final: 0.7046 (ptt90) REVERT: F 2268 MET cc_start: 0.8028 (tpp) cc_final: 0.7814 (tpt) REVERT: F 2304 GLU cc_start: 0.7895 (OUTLIER) cc_final: 0.7396 (tm-30) REVERT: F 2342 GLU cc_start: 0.7114 (OUTLIER) cc_final: 0.6869 (pm20) REVERT: F 2351 ASN cc_start: 0.7508 (t160) cc_final: 0.7087 (t0) REVERT: F 2364 PHE cc_start: 0.6937 (m-80) cc_final: 0.6563 (m-80) REVERT: F 2461 GLU cc_start: 0.7649 (tp30) cc_final: 0.7308 (tp30) REVERT: G 57 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7593 (mt-10) REVERT: G 80 GLN cc_start: 0.6400 (mp10) cc_final: 0.6090 (mm-40) REVERT: G 154 GLU cc_start: 0.7529 (tp30) cc_final: 0.7290 (tp30) REVERT: G 291 CYS cc_start: 0.8334 (m) cc_final: 0.7956 (m) REVERT: G 372 ARG cc_start: 0.7286 (ttm-80) cc_final: 0.6809 (tpp-160) REVERT: G 638 MET cc_start: 0.6626 (mmp) cc_final: 0.5732 (mmp) REVERT: G 747 ILE cc_start: 0.8011 (tp) cc_final: 0.7726 (tp) REVERT: G 788 LYS cc_start: 0.8242 (tmtt) cc_final: 0.7948 (tptp) REVERT: G 816 GLU cc_start: 0.7170 (tp30) cc_final: 0.6700 (tp30) REVERT: G 826 GLU cc_start: 0.8017 (tp30) cc_final: 0.6920 (tp30) REVERT: G 827 GLU cc_start: 0.7058 (mt-10) cc_final: 0.6773 (mt-10) REVERT: G 835 GLN cc_start: 0.7515 (tm-30) cc_final: 0.7234 (tm-30) REVERT: G 865 GLU cc_start: 0.6396 (pm20) cc_final: 0.6187 (pm20) REVERT: G 869 ARG cc_start: 0.7772 (mtm110) cc_final: 0.7305 (mtm110) REVERT: G 901 ILE cc_start: 0.8635 (mt) cc_final: 0.8363 (mm) REVERT: G 907 LEU cc_start: 0.7891 (tp) cc_final: 0.7670 (tp) REVERT: G 1106 LYS cc_start: 0.6481 (OUTLIER) cc_final: 0.6091 (mmpt) REVERT: G 1150 GLU cc_start: 0.6105 (OUTLIER) cc_final: 0.5466 (pm20) REVERT: G 1215 MET cc_start: 0.6778 (OUTLIER) cc_final: 0.6507 (ttm) REVERT: G 1220 PHE cc_start: 0.7933 (t80) cc_final: 0.7398 (t80) REVERT: G 1221 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7460 (mm-30) REVERT: G 1343 VAL cc_start: 0.7966 (t) cc_final: 0.7689 (p) REVERT: H 927 MET cc_start: 0.7481 (ptp) cc_final: 0.7004 (ptp) REVERT: H 932 ASP cc_start: 0.8247 (OUTLIER) cc_final: 0.7990 (p0) REVERT: H 947 MET cc_start: 0.8080 (mpp) cc_final: 0.7816 (mpp) REVERT: H 951 GLN cc_start: 0.7813 (pp30) cc_final: 0.7316 (tm-30) REVERT: H 952 ASN cc_start: 0.8005 (m-40) cc_final: 0.7638 (m-40) REVERT: H 982 PHE cc_start: 0.7250 (t80) cc_final: 0.7002 (t80) REVERT: H 991 ILE cc_start: 0.8007 (mt) cc_final: 0.7757 (mt) REVERT: H 998 ILE cc_start: 0.8445 (OUTLIER) cc_final: 0.7465 (tt) REVERT: H 1005 ILE cc_start: 0.7739 (mt) cc_final: 0.7506 (mt) REVERT: H 1013 PHE cc_start: 0.6753 (m-80) cc_final: 0.6285 (m-80) REVERT: H 1085 MET cc_start: 0.7492 (mmm) cc_final: 0.7289 (mmm) REVERT: H 1091 MET cc_start: 0.8127 (ptm) cc_final: 0.7802 (ptm) REVERT: H 1114 ILE cc_start: 0.7896 (pt) cc_final: 0.7618 (mm) REVERT: H 1131 LEU cc_start: 0.8048 (mm) cc_final: 0.7802 (mm) REVERT: H 1143 MET cc_start: 0.7949 (ptt) cc_final: 0.7339 (ptp) REVERT: H 1245 ARG cc_start: 0.7288 (OUTLIER) cc_final: 0.6769 (pmt-80) REVERT: H 1270 TYR cc_start: 0.7559 (t80) cc_final: 0.7307 (t80) REVERT: H 1717 ARG cc_start: 0.7249 (ptp90) cc_final: 0.6890 (tmm-80) REVERT: H 1938 MET cc_start: 0.7018 (tpt) cc_final: 0.6779 (mmm) REVERT: H 1957 ILE cc_start: 0.7814 (OUTLIER) cc_final: 0.7527 (mp) REVERT: H 1958 ARG cc_start: 0.7993 (mmt-90) cc_final: 0.7760 (mmp80) REVERT: H 1978 PHE cc_start: 0.8180 (t80) cc_final: 0.7875 (t80) REVERT: H 1997 MET cc_start: 0.3826 (pmm) cc_final: 0.2524 (ppp) REVERT: H 2023 GLU cc_start: 0.7038 (pp20) cc_final: 0.6789 (pp20) REVERT: H 2107 LYS cc_start: 0.8298 (tmmt) cc_final: 0.7747 (tmmt) REVERT: H 2124 LYS cc_start: 0.7808 (ptmm) cc_final: 0.7500 (tptp) REVERT: H 2183 ASN cc_start: 0.7199 (t0) cc_final: 0.6735 (t0) REVERT: H 2228 PHE cc_start: 0.8388 (t80) cc_final: 0.7956 (t80) REVERT: H 2254 TRP cc_start: 0.7918 (t60) cc_final: 0.7700 (t60) REVERT: H 2261 TYR cc_start: 0.7832 (t80) cc_final: 0.7402 (t80) REVERT: H 2268 MET cc_start: 0.7674 (tpt) cc_final: 0.6214 (tpt) REVERT: H 2283 SER cc_start: 0.8284 (m) cc_final: 0.7858 (t) REVERT: H 2289 ARG cc_start: 0.7705 (ttm110) cc_final: 0.7328 (ttm110) REVERT: H 2296 HIS cc_start: 0.7364 (m90) cc_final: 0.6852 (m-70) REVERT: H 2342 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6968 (mp0) REVERT: H 2345 MET cc_start: 0.8266 (mmp) cc_final: 0.7955 (mmp) REVERT: H 2423 MET cc_start: 0.7275 (tmm) cc_final: 0.6756 (tmm) REVERT: H 2424 LEU cc_start: 0.7885 (OUTLIER) cc_final: 0.7438 (pp) REVERT: H 2472 PRO cc_start: 0.7666 (Cg_endo) cc_final: 0.7385 (Cg_exo) REVERT: I 90 MET cc_start: 0.7870 (mmp) cc_final: 0.7524 (mmp) REVERT: J 45 LYS cc_start: 0.8476 (tmtt) cc_final: 0.8037 (tppt) REVERT: J 57 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7664 (mt-10) REVERT: J 154 GLU cc_start: 0.7279 (tp30) cc_final: 0.7068 (tp30) REVERT: J 312 LYS cc_start: 0.8118 (tptt) cc_final: 0.7557 (tptt) REVERT: J 421 MET cc_start: 0.7659 (tpp) cc_final: 0.7322 (tpp) REVERT: J 533 ASN cc_start: 0.7678 (m-40) cc_final: 0.7026 (m-40) REVERT: J 561 LEU cc_start: 0.7611 (tp) cc_final: 0.7208 (tp) REVERT: J 580 LEU cc_start: 0.8489 (mp) cc_final: 0.8194 (mm) REVERT: J 599 LYS cc_start: 0.8055 (ttpp) cc_final: 0.7805 (ttmm) REVERT: J 638 MET cc_start: 0.6353 (mmp) cc_final: 0.5560 (mmp) REVERT: J 816 GLU cc_start: 0.7188 (mm-30) cc_final: 0.6696 (mm-30) REVERT: J 826 GLU cc_start: 0.8034 (tp30) cc_final: 0.7317 (tp30) REVERT: J 827 GLU cc_start: 0.6847 (mt-10) cc_final: 0.6577 (mt-10) REVERT: J 937 GLU cc_start: 0.6913 (mt-10) cc_final: 0.6660 (mt-10) REVERT: J 1006 PRO cc_start: 0.7786 (Cg_exo) cc_final: 0.7383 (Cg_endo) REVERT: J 1105 LYS cc_start: 0.8305 (OUTLIER) cc_final: 0.7016 (pttm) REVERT: J 1106 LYS cc_start: 0.6171 (OUTLIER) cc_final: 0.5059 (mmpt) REVERT: J 1186 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.7093 (pm20) REVERT: J 1219 GLN cc_start: 0.7819 (pp30) cc_final: 0.7607 (pp30) REVERT: J 1268 SER cc_start: 0.8273 (t) cc_final: 0.7970 (m) REVERT: J 1321 ARG cc_start: 0.7801 (ptm-80) cc_final: 0.7017 (ttt-90) REVERT: J 1380 TYR cc_start: 0.6880 (m-80) cc_final: 0.6317 (m-80) REVERT: J 1525 MET cc_start: 0.5146 (ppp) cc_final: 0.4471 (ppp) REVERT: K 914 ASN cc_start: 0.8177 (p0) cc_final: 0.7842 (t0) REVERT: K 930 LEU cc_start: 0.7650 (OUTLIER) cc_final: 0.7315 (pp) REVERT: K 952 ASN cc_start: 0.8496 (m-40) cc_final: 0.8106 (m-40) REVERT: K 956 ARG cc_start: 0.7190 (ttp80) cc_final: 0.6881 (ttp80) REVERT: K 960 PHE cc_start: 0.7567 (m-80) cc_final: 0.7154 (m-80) REVERT: K 964 ILE cc_start: 0.8053 (pt) cc_final: 0.7140 (mt) REVERT: K 1038 LYS cc_start: 0.8026 (tptt) cc_final: 0.7660 (tptm) REVERT: K 1043 GLU cc_start: 0.7886 (mp0) cc_final: 0.7286 (mp0) REVERT: K 1085 MET cc_start: 0.7941 (mmp) cc_final: 0.7466 (mmp) REVERT: K 1091 MET cc_start: 0.8300 (ptt) cc_final: 0.7814 (ptt) REVERT: K 1099 LEU cc_start: 0.9091 (pp) cc_final: 0.8879 (tt) REVERT: K 1125 GLN cc_start: 0.7245 (pp30) cc_final: 0.6933 (pp30) REVERT: K 1127 LEU cc_start: 0.8461 (mt) cc_final: 0.7960 (pp) REVERT: K 1183 ASN cc_start: 0.8106 (t0) cc_final: 0.7645 (m-40) REVERT: K 1245 ARG cc_start: 0.7783 (OUTLIER) cc_final: 0.7312 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8049 (mtp85) cc_final: 0.7024 (ttp-110) REVERT: K 1842 ASP cc_start: 0.8276 (m-30) cc_final: 0.8030 (m-30) REVERT: K 1867 PHE cc_start: 0.7347 (m-10) cc_final: 0.7137 (m-10) REVERT: K 1967 TRP cc_start: 0.6923 (m-90) cc_final: 0.6362 (m-90) REVERT: K 2050 LYS cc_start: 0.8245 (pttp) cc_final: 0.7105 (ptpp) REVERT: K 2054 GLN cc_start: 0.8403 (mp10) cc_final: 0.8182 (mp10) REVERT: K 2192 ARG cc_start: 0.7826 (tpm170) cc_final: 0.7326 (tpm170) REVERT: K 2209 MET cc_start: 0.7893 (tmm) cc_final: 0.7195 (tmm) REVERT: K 2210 LEU cc_start: 0.7992 (pp) cc_final: 0.7252 (pp) REVERT: K 2216 TYR cc_start: 0.6824 (t80) cc_final: 0.6523 (t80) REVERT: K 2246 LEU cc_start: 0.7913 (mt) cc_final: 0.7664 (pp) REVERT: K 2258 ARG cc_start: 0.7980 (ppt170) cc_final: 0.7693 (ppt170) REVERT: K 2261 TYR cc_start: 0.7550 (t80) cc_final: 0.7254 (t80) REVERT: K 2268 MET cc_start: 0.8209 (tpt) cc_final: 0.6729 (tpt) REVERT: K 2296 HIS cc_start: 0.7248 (m170) cc_final: 0.6896 (m170) REVERT: K 2425 VAL cc_start: 0.8705 (t) cc_final: 0.8502 (p) REVERT: K 2426 LEU cc_start: 0.9091 (mt) cc_final: 0.8827 (mt) REVERT: K 2452 LYS cc_start: 0.8393 (tttt) cc_final: 0.7830 (pttt) REVERT: L 12 HIS cc_start: 0.7373 (t70) cc_final: 0.6423 (t-90) REVERT: L 135 ASP cc_start: 0.4143 (t0) cc_final: 0.3272 (t70) REVERT: L 215 LEU cc_start: 0.7768 (tp) cc_final: 0.7273 (pt) outliers start: 298 outliers final: 217 residues processed: 2449 average time/residue: 0.9392 time to fit residues: 3940.3808 Evaluate side-chains 2534 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 2282 time to evaluate : 8.697 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 84 SER Chi-restraints excluded: chain A residue 108 ARG Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 201 ILE Chi-restraints excluded: chain A residue 203 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 302 MET Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 388 LEU Chi-restraints excluded: chain A residue 399 MET Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 546 ASN Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 719 VAL Chi-restraints excluded: chain A residue 724 VAL Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 862 MET Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 880 VAL Chi-restraints excluded: chain A residue 885 LYS Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1143 SER Chi-restraints excluded: chain A residue 1157 MET Chi-restraints excluded: chain A residue 1159 LYS Chi-restraints excluded: chain A residue 1174 LEU Chi-restraints excluded: chain A residue 1215 MET Chi-restraints excluded: chain A residue 1299 ARG Chi-restraints excluded: chain A residue 1345 VAL Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 96 ASP Chi-restraints excluded: chain B residue 108 ARG Chi-restraints excluded: chain B residue 201 ILE Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 209 GLN Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 539 LEU Chi-restraints excluded: chain B residue 546 ASN Chi-restraints excluded: chain B residue 552 GLU Chi-restraints excluded: chain B residue 575 SER Chi-restraints excluded: chain B residue 612 LEU Chi-restraints excluded: chain B residue 641 VAL Chi-restraints excluded: chain B residue 715 MET Chi-restraints excluded: chain B residue 724 VAL Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 837 GLN Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 872 GLN Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 882 ASP Chi-restraints excluded: chain B residue 974 LEU Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1174 LEU Chi-restraints excluded: chain B residue 1213 LYS Chi-restraints excluded: chain B residue 1430 TRP Chi-restraints excluded: chain B residue 1481 TRP Chi-restraints excluded: chain B residue 1533 MET Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 173 MET Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain D residue 269 SER Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 284 ILE Chi-restraints excluded: chain E residue 87 ASN Chi-restraints excluded: chain E residue 189 VAL Chi-restraints excluded: chain E residue 656 GLU Chi-restraints excluded: chain E residue 659 LEU Chi-restraints excluded: chain E residue 700 ILE Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain E residue 836 VAL Chi-restraints excluded: chain E residue 921 VAL Chi-restraints excluded: chain E residue 930 LEU Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1026 ILE Chi-restraints excluded: chain E residue 1030 SER Chi-restraints excluded: chain E residue 1041 VAL Chi-restraints excluded: chain E residue 1046 THR Chi-restraints excluded: chain E residue 1151 LEU Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1306 SER Chi-restraints excluded: chain E residue 1314 ILE Chi-restraints excluded: chain E residue 1404 TRP Chi-restraints excluded: chain E residue 1420 GLU Chi-restraints excluded: chain E residue 1448 LEU Chi-restraints excluded: chain E residue 1530 LEU Chi-restraints excluded: chain E residue 1573 MET Chi-restraints excluded: chain E residue 1579 THR Chi-restraints excluded: chain E residue 1588 ILE Chi-restraints excluded: chain E residue 1601 VAL Chi-restraints excluded: chain E residue 1623 ARG Chi-restraints excluded: chain E residue 1724 GLU Chi-restraints excluded: chain E residue 1831 SER Chi-restraints excluded: chain E residue 1832 ILE Chi-restraints excluded: chain E residue 1913 VAL Chi-restraints excluded: chain E residue 1917 MET Chi-restraints excluded: chain E residue 2011 GLN Chi-restraints excluded: chain E residue 2113 PHE Chi-restraints excluded: chain E residue 2126 VAL Chi-restraints excluded: chain E residue 2215 ASP Chi-restraints excluded: chain E residue 2297 ILE Chi-restraints excluded: chain E residue 2450 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 215 GLU Chi-restraints excluded: chain F residue 480 LEU Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 683 PHE Chi-restraints excluded: chain F residue 847 LEU Chi-restraints excluded: chain F residue 932 ASP Chi-restraints excluded: chain F residue 940 THR Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 1030 SER Chi-restraints excluded: chain F residue 1118 GLU Chi-restraints excluded: chain F residue 1150 LEU Chi-restraints excluded: chain F residue 1151 LEU Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1223 ASN Chi-restraints excluded: chain F residue 1319 LEU Chi-restraints excluded: chain F residue 1339 LEU Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1439 LEU Chi-restraints excluded: chain F residue 1448 LEU Chi-restraints excluded: chain F residue 1467 MET Chi-restraints excluded: chain F residue 1482 ASP Chi-restraints excluded: chain F residue 1499 GLU Chi-restraints excluded: chain F residue 1546 VAL Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1623 ARG Chi-restraints excluded: chain F residue 1657 GLN Chi-restraints excluded: chain F residue 1832 ILE Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 1935 ILE Chi-restraints excluded: chain F residue 1959 MET Chi-restraints excluded: chain F residue 2000 ARG Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2011 GLN Chi-restraints excluded: chain F residue 2028 TYR Chi-restraints excluded: chain F residue 2033 ASP Chi-restraints excluded: chain F residue 2065 HIS Chi-restraints excluded: chain F residue 2113 PHE Chi-restraints excluded: chain F residue 2127 LEU Chi-restraints excluded: chain F residue 2138 LEU Chi-restraints excluded: chain F residue 2225 VAL Chi-restraints excluded: chain F residue 2249 ARG Chi-restraints excluded: chain F residue 2304 GLU Chi-restraints excluded: chain F residue 2342 GLU Chi-restraints excluded: chain F residue 2360 GLU Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain F residue 2462 ASN Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain G residue 229 LEU Chi-restraints excluded: chain G residue 280 LEU Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 425 TRP Chi-restraints excluded: chain G residue 611 ILE Chi-restraints excluded: chain G residue 918 HIS Chi-restraints excluded: chain G residue 925 ASN Chi-restraints excluded: chain G residue 986 SER Chi-restraints excluded: chain G residue 1106 LYS Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1215 MET Chi-restraints excluded: chain G residue 1222 ASP Chi-restraints excluded: chain G residue 1238 TRP Chi-restraints excluded: chain G residue 1240 LYS Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain G residue 1341 GLU Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 998 ILE Chi-restraints excluded: chain H residue 1087 ILE Chi-restraints excluded: chain H residue 1094 TYR Chi-restraints excluded: chain H residue 1118 GLU Chi-restraints excluded: chain H residue 1245 ARG Chi-restraints excluded: chain H residue 1757 LYS Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 1976 ARG Chi-restraints excluded: chain H residue 2263 ARG Chi-restraints excluded: chain H residue 2286 MET Chi-restraints excluded: chain H residue 2342 GLU Chi-restraints excluded: chain H residue 2343 ASN Chi-restraints excluded: chain H residue 2424 LEU Chi-restraints excluded: chain J residue 60 GLN Chi-restraints excluded: chain J residue 76 MET Chi-restraints excluded: chain J residue 155 ASP Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 365 ILE Chi-restraints excluded: chain J residue 388 LEU Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 611 ILE Chi-restraints excluded: chain J residue 751 GLU Chi-restraints excluded: chain J residue 785 ILE Chi-restraints excluded: chain J residue 865 GLU Chi-restraints excluded: chain J residue 880 VAL Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 938 GLU Chi-restraints excluded: chain J residue 966 THR Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 986 SER Chi-restraints excluded: chain J residue 1073 SER Chi-restraints excluded: chain J residue 1105 LYS Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1109 SER Chi-restraints excluded: chain J residue 1186 GLU Chi-restraints excluded: chain J residue 1220 PHE Chi-restraints excluded: chain J residue 1222 ASP Chi-restraints excluded: chain J residue 1267 ASP Chi-restraints excluded: chain J residue 1290 ASP Chi-restraints excluded: chain J residue 1389 SER Chi-restraints excluded: chain J residue 1461 CYS Chi-restraints excluded: chain K residue 930 LEU Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 961 LEU Chi-restraints excluded: chain K residue 1044 THR Chi-restraints excluded: chain K residue 1049 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1118 GLU Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 1245 ARG Chi-restraints excluded: chain K residue 1768 GLU Chi-restraints excluded: chain K residue 1851 PHE Chi-restraints excluded: chain K residue 1987 MET Chi-restraints excluded: chain K residue 2150 LEU Chi-restraints excluded: chain L residue 266 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 762 optimal weight: 0.9990 chunk 491 optimal weight: 4.9990 chunk 735 optimal weight: 0.4980 chunk 371 optimal weight: 0.5980 chunk 242 optimal weight: 5.9990 chunk 238 optimal weight: 0.8980 chunk 783 optimal weight: 0.6980 chunk 839 optimal weight: 4.9990 chunk 609 optimal weight: 2.9990 chunk 114 optimal weight: 9.9990 chunk 968 optimal weight: 6.9990 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN ** A 823 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 837 GLN ** A1000 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 209 GLN B 813 GLN ** B1530 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 125 GLN ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2011 GLN ** E2064 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 811 GLN ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1376 ASN ** F1518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1861 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 405 HIS G 533 ASN ** G 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2147 ASN ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 231 ASN J 726 ASN ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6759 moved from start: 0.2070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 104909 Z= 0.180 Angle : 0.679 17.822 142269 Z= 0.330 Chirality : 0.043 0.221 16203 Planarity : 0.004 0.059 18059 Dihedral : 4.700 53.482 13752 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 14.09 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.12 % Favored : 93.86 % Rotamer: Outliers : 2.36 % Allowed : 20.36 % Favored : 77.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.44 (0.08), residues: 12688 helix: 0.82 (0.07), residues: 6691 sheet: -0.51 (0.15), residues: 1233 loop : -1.85 (0.09), residues: 4764 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.001 TRP F1662 HIS 0.014 0.001 HIS J1465 PHE 0.043 0.001 PHE H2143 TYR 0.040 0.001 TYR E1487 ARG 0.010 0.000 ARG B1378 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2583 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 2313 time to evaluate : 9.018 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: A 43 ASP cc_start: 0.7197 (t0) cc_final: 0.6929 (t0) REVERT: A 146 LYS cc_start: 0.8120 (pttt) cc_final: 0.7586 (pptt) REVERT: A 234 LYS cc_start: 0.7517 (pttm) cc_final: 0.7197 (pttm) REVERT: A 241 LYS cc_start: 0.8581 (tppt) cc_final: 0.8167 (tppt) REVERT: A 261 ASP cc_start: 0.6838 (t70) cc_final: 0.5939 (t0) REVERT: A 272 GLU cc_start: 0.7518 (pp20) cc_final: 0.6873 (pp20) REVERT: A 283 ASP cc_start: 0.7413 (p0) cc_final: 0.6443 (p0) REVERT: A 414 ASP cc_start: 0.7608 (t0) cc_final: 0.7256 (t0) REVERT: A 552 GLU cc_start: 0.6812 (tm-30) cc_final: 0.6221 (tm-30) REVERT: A 567 ARG cc_start: 0.7943 (mtp-110) cc_final: 0.7240 (mtp-110) REVERT: A 791 LYS cc_start: 0.7093 (mmmm) cc_final: 0.6869 (mmmm) REVERT: A 825 PHE cc_start: 0.8618 (OUTLIER) cc_final: 0.7603 (t80) REVERT: A 862 MET cc_start: 0.7443 (OUTLIER) cc_final: 0.6705 (pmm) REVERT: A 865 GLU cc_start: 0.8463 (mt-10) cc_final: 0.8125 (mt-10) REVERT: A 882 ASP cc_start: 0.7077 (t0) cc_final: 0.6667 (t0) REVERT: A 902 ASN cc_start: 0.6936 (m-40) cc_final: 0.6663 (m-40) REVERT: A 996 GLU cc_start: 0.8037 (tm-30) cc_final: 0.7638 (tm-30) REVERT: A 1156 GLN cc_start: 0.7561 (mt0) cc_final: 0.7275 (mt0) REVERT: A 1221 GLU cc_start: 0.7324 (tm-30) cc_final: 0.6636 (tm-30) REVERT: A 1299 ARG cc_start: 0.5706 (OUTLIER) cc_final: 0.5385 (tpt90) REVERT: A 1344 GLU cc_start: 0.7215 (tp30) cc_final: 0.7002 (tp30) REVERT: A 1378 ARG cc_start: 0.5657 (mtm180) cc_final: 0.5095 (mtm180) REVERT: B 48 LYS cc_start: 0.7773 (ptpt) cc_final: 0.7299 (ptpt) REVERT: B 52 ASN cc_start: 0.8358 (m110) cc_final: 0.8115 (m-40) REVERT: B 136 TYR cc_start: 0.8353 (OUTLIER) cc_final: 0.8095 (m-80) REVERT: B 142 ARG cc_start: 0.7123 (mmp-170) cc_final: 0.6849 (mmp-170) REVERT: B 226 GLU cc_start: 0.7117 (tp30) cc_final: 0.6676 (tp30) REVERT: B 234 LYS cc_start: 0.7456 (pttm) cc_final: 0.7255 (pttt) REVERT: B 261 ASP cc_start: 0.7464 (t70) cc_final: 0.6840 (t0) REVERT: B 279 GLU cc_start: 0.7754 (mp0) cc_final: 0.7505 (mp0) REVERT: B 414 ASP cc_start: 0.7717 (t0) cc_final: 0.7402 (t0) REVERT: B 552 GLU cc_start: 0.6405 (OUTLIER) cc_final: 0.5997 (tm-30) REVERT: B 567 ARG cc_start: 0.7980 (ttm110) cc_final: 0.7252 (ttm110) REVERT: B 623 ASP cc_start: 0.7260 (t70) cc_final: 0.6754 (p0) REVERT: B 638 MET cc_start: 0.6781 (mmm) cc_final: 0.6363 (tpp) REVERT: B 715 MET cc_start: 0.8075 (OUTLIER) cc_final: 0.7714 (mmt) REVERT: B 729 LEU cc_start: 0.7563 (tp) cc_final: 0.7251 (tp) REVERT: B 757 GLN cc_start: 0.6897 (OUTLIER) cc_final: 0.6609 (tt0) REVERT: B 825 PHE cc_start: 0.8335 (OUTLIER) cc_final: 0.7197 (t80) REVERT: B 826 GLU cc_start: 0.7106 (tp30) cc_final: 0.6581 (tp30) REVERT: B 833 HIS cc_start: 0.8643 (t-170) cc_final: 0.8383 (t-170) REVERT: B 862 MET cc_start: 0.7832 (ptp) cc_final: 0.7421 (ptp) REVERT: B 882 ASP cc_start: 0.6890 (OUTLIER) cc_final: 0.6264 (t0) REVERT: B 963 ILE cc_start: 0.8309 (tp) cc_final: 0.8091 (tp) REVERT: B 972 LEU cc_start: 0.7956 (mm) cc_final: 0.7505 (mt) REVERT: B 1081 LEU cc_start: 0.8550 (mp) cc_final: 0.8273 (mp) REVERT: B 1099 MET cc_start: 0.8486 (tmm) cc_final: 0.8224 (tmm) REVERT: B 1186 GLU cc_start: 0.7207 (tp30) cc_final: 0.6328 (tm-30) REVERT: B 1221 GLU cc_start: 0.7659 (tm-30) cc_final: 0.6794 (tm-30) REVERT: B 1316 GLU cc_start: 0.5865 (pp20) cc_final: 0.5567 (pp20) REVERT: B 1361 ASP cc_start: 0.7596 (t0) cc_final: 0.6913 (p0) REVERT: B 1385 ASP cc_start: 0.7573 (p0) cc_final: 0.7308 (p0) REVERT: B 1489 ASN cc_start: 0.6903 (t0) cc_final: 0.6461 (t0) REVERT: B 1525 MET cc_start: 0.6283 (mmp) cc_final: 0.5625 (mmt) REVERT: B 1533 MET cc_start: 0.5227 (OUTLIER) cc_final: 0.4590 (tpt) REVERT: C 15 ARG cc_start: 0.5782 (mtm-85) cc_final: 0.5152 (mtm-85) REVERT: C 90 MET cc_start: 0.5438 (mmp) cc_final: 0.5050 (mmp) REVERT: C 120 ASN cc_start: 0.6618 (t0) cc_final: 0.6210 (t0) REVERT: C 251 ARG cc_start: 0.8229 (mmm160) cc_final: 0.7897 (mmm-85) REVERT: C 254 TRP cc_start: 0.7754 (m100) cc_final: 0.6845 (m100) REVERT: D 43 ASP cc_start: 0.7946 (p0) cc_final: 0.7685 (p0) REVERT: D 53 GLN cc_start: 0.7511 (pp30) cc_final: 0.6797 (pp30) REVERT: D 85 GLN cc_start: 0.7673 (pm20) cc_final: 0.7468 (pm20) REVERT: D 90 MET cc_start: 0.5373 (mmp) cc_final: 0.4978 (mmp) REVERT: D 120 ASN cc_start: 0.6960 (t0) cc_final: 0.6497 (t0) REVERT: D 178 ASN cc_start: 0.6903 (t0) cc_final: 0.6387 (t0) REVERT: D 239 ASP cc_start: 0.8210 (m-30) cc_final: 0.7941 (m-30) REVERT: D 254 TRP cc_start: 0.7341 (m100) cc_final: 0.6827 (m100) REVERT: D 256 CYS cc_start: 0.7050 (p) cc_final: 0.6682 (p) REVERT: E 161 TYR cc_start: 0.6303 (t80) cc_final: 0.5785 (t80) REVERT: E 347 LYS cc_start: 0.8646 (mmpt) cc_final: 0.7941 (mmmt) REVERT: E 454 ARG cc_start: 0.8013 (tpp-160) cc_final: 0.7239 (tpp-160) REVERT: E 489 LEU cc_start: 0.7368 (mm) cc_final: 0.7111 (mm) REVERT: E 580 MET cc_start: 0.7080 (ppp) cc_final: 0.6766 (ppp) REVERT: E 729 PHE cc_start: 0.7735 (t80) cc_final: 0.7444 (t80) REVERT: E 737 GLU cc_start: 0.6710 (mm-30) cc_final: 0.6388 (mm-30) REVERT: E 770 GLN cc_start: 0.6807 (pm20) cc_final: 0.6594 (pm20) REVERT: E 786 GLU cc_start: 0.7978 (mm-30) cc_final: 0.7490 (mm-30) REVERT: E 793 LYS cc_start: 0.7807 (mptt) cc_final: 0.7566 (mptt) REVERT: E 828 GLN cc_start: 0.7514 (mp-120) cc_final: 0.7157 (mm-40) REVERT: E 944 GLN cc_start: 0.7213 (tp40) cc_final: 0.6730 (tp40) REVERT: E 959 SER cc_start: 0.8903 (p) cc_final: 0.8585 (p) REVERT: E 972 MET cc_start: 0.7736 (mmt) cc_final: 0.7423 (mmt) REVERT: E 1013 PHE cc_start: 0.6523 (t80) cc_final: 0.6175 (t80) REVERT: E 1043 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7190 (tt0) REVERT: E 1056 GLN cc_start: 0.7210 (pp30) cc_final: 0.6798 (pp30) REVERT: E 1081 SER cc_start: 0.8336 (t) cc_final: 0.8054 (m) REVERT: E 1156 ASP cc_start: 0.7410 (t0) cc_final: 0.7119 (t0) REVERT: E 1183 ASN cc_start: 0.8032 (p0) cc_final: 0.7755 (p0) REVERT: E 1253 LYS cc_start: 0.8629 (mppt) cc_final: 0.8104 (mmtp) REVERT: E 1294 GLN cc_start: 0.8221 (pt0) cc_final: 0.7932 (pt0) REVERT: E 1316 GLN cc_start: 0.7780 (tp-100) cc_final: 0.6944 (tp-100) REVERT: E 1376 ASN cc_start: 0.7502 (t0) cc_final: 0.7136 (t0) REVERT: E 1378 GLN cc_start: 0.8281 (OUTLIER) cc_final: 0.7624 (pm20) REVERT: E 1390 LYS cc_start: 0.8549 (mmmm) cc_final: 0.8090 (tptm) REVERT: E 1405 TYR cc_start: 0.7148 (t80) cc_final: 0.6933 (t80) REVERT: E 1412 GLU cc_start: 0.7551 (pm20) cc_final: 0.7284 (pm20) REVERT: E 1429 VAL cc_start: 0.8799 (m) cc_final: 0.8359 (m) REVERT: E 1433 MET cc_start: 0.7714 (ptp) cc_final: 0.7393 (ptp) REVERT: E 1446 GLU cc_start: 0.8328 (mm-30) cc_final: 0.7996 (mm-30) REVERT: E 1448 LEU cc_start: 0.8331 (OUTLIER) cc_final: 0.8043 (mt) REVERT: E 1462 GLU cc_start: 0.8302 (pm20) cc_final: 0.7947 (mp0) REVERT: E 1467 MET cc_start: 0.8377 (ptp) cc_final: 0.7789 (ptp) REVERT: E 1498 LYS cc_start: 0.8228 (ttpt) cc_final: 0.7763 (ttpp) REVERT: E 1523 ARG cc_start: 0.7666 (mmp80) cc_final: 0.7377 (mmt-90) REVERT: E 1540 ARG cc_start: 0.8280 (mtt-85) cc_final: 0.7841 (mtt-85) REVERT: E 1555 GLU cc_start: 0.8306 (tm-30) cc_final: 0.7962 (tp30) REVERT: E 1556 GLU cc_start: 0.7881 (pp20) cc_final: 0.7670 (pp20) REVERT: E 1573 MET cc_start: 0.7311 (OUTLIER) cc_final: 0.6819 (tmm) REVERT: E 1574 ARG cc_start: 0.7903 (mtm180) cc_final: 0.7562 (mtm180) REVERT: E 1592 GLN cc_start: 0.8073 (pp30) cc_final: 0.7519 (pp30) REVERT: E 1628 LYS cc_start: 0.8685 (mmmt) cc_final: 0.8372 (mmtm) REVERT: E 1655 TYR cc_start: 0.7718 (t80) cc_final: 0.7469 (t80) REVERT: E 1711 TYR cc_start: 0.8133 (m-80) cc_final: 0.7605 (m-80) REVERT: E 1759 TRP cc_start: 0.7398 (m100) cc_final: 0.5961 (m100) REVERT: E 1830 HIS cc_start: 0.7571 (t-90) cc_final: 0.6330 (t-90) REVERT: E 1832 ILE cc_start: 0.8502 (OUTLIER) cc_final: 0.8183 (mp) REVERT: E 1834 LEU cc_start: 0.8306 (mt) cc_final: 0.7849 (mt) REVERT: E 1850 TRP cc_start: 0.7293 (t-100) cc_final: 0.6985 (t-100) REVERT: E 1863 MET cc_start: 0.7787 (ppp) cc_final: 0.7517 (ppp) REVERT: E 1906 LYS cc_start: 0.8436 (mptt) cc_final: 0.8104 (mmtt) REVERT: E 1916 LEU cc_start: 0.8346 (mt) cc_final: 0.8084 (mt) REVERT: E 1936 GLU cc_start: 0.7433 (tm-30) cc_final: 0.6835 (tm-30) REVERT: E 1937 LYS cc_start: 0.8225 (pttp) cc_final: 0.7626 (pttm) REVERT: E 1959 MET cc_start: 0.7476 (tpp) cc_final: 0.7226 (tpp) REVERT: E 1962 LEU cc_start: 0.8532 (mm) cc_final: 0.8232 (mm) REVERT: E 1987 MET cc_start: 0.7475 (mmm) cc_final: 0.6862 (mmm) REVERT: E 2109 ARG cc_start: 0.7823 (ttm110) cc_final: 0.7609 (ttm110) REVERT: E 2112 LYS cc_start: 0.8480 (tttt) cc_final: 0.8097 (tttp) REVERT: E 2113 PHE cc_start: 0.7301 (OUTLIER) cc_final: 0.6625 (t80) REVERT: E 2128 LYS cc_start: 0.8163 (mtmm) cc_final: 0.7676 (mttp) REVERT: E 2178 LEU cc_start: 0.8002 (mm) cc_final: 0.7517 (mm) REVERT: E 2212 MET cc_start: 0.8282 (mtp) cc_final: 0.7957 (mtm) REVERT: E 2289 ARG cc_start: 0.7645 (mpp80) cc_final: 0.7322 (mpp80) REVERT: E 2323 MET cc_start: 0.7023 (pmm) cc_final: 0.5808 (pmm) REVERT: E 2328 MET cc_start: 0.7379 (ptp) cc_final: 0.7088 (ptp) REVERT: E 2344 VAL cc_start: 0.8500 (p) cc_final: 0.8190 (m) REVERT: E 2345 MET cc_start: 0.8617 (tpt) cc_final: 0.8223 (tpt) REVERT: E 2350 ASP cc_start: 0.7377 (m-30) cc_final: 0.6952 (m-30) REVERT: E 2356 MET cc_start: 0.7610 (tmm) cc_final: 0.7369 (tmm) REVERT: E 2362 PHE cc_start: 0.7948 (p90) cc_final: 0.7563 (p90) REVERT: E 2427 LYS cc_start: 0.8753 (pttm) cc_final: 0.8339 (ptmm) REVERT: F 347 LYS cc_start: 0.8791 (mmpt) cc_final: 0.7877 (mmmt) REVERT: F 444 ARG cc_start: 0.6453 (tmt-80) cc_final: 0.6092 (tmt-80) REVERT: F 454 ARG cc_start: 0.8248 (tpp-160) cc_final: 0.7822 (tpp-160) REVERT: F 460 ASP cc_start: 0.8230 (t0) cc_final: 0.7795 (t0) REVERT: F 499 GLU cc_start: 0.8012 (tm-30) cc_final: 0.7621 (pt0) REVERT: F 580 MET cc_start: 0.6501 (ppp) cc_final: 0.6060 (ppp) REVERT: F 596 LEU cc_start: 0.7450 (mt) cc_final: 0.7096 (mt) REVERT: F 628 LYS cc_start: 0.7434 (ptpp) cc_final: 0.7159 (ptpp) REVERT: F 656 GLU cc_start: 0.7148 (pm20) cc_final: 0.6714 (pm20) REVERT: F 680 ARG cc_start: 0.7015 (ttt180) cc_final: 0.6462 (ttt-90) REVERT: F 732 MET cc_start: 0.6832 (tmm) cc_final: 0.6477 (tmm) REVERT: F 803 MET cc_start: 0.7005 (tpt) cc_final: 0.6280 (tpp) REVERT: F 864 ARG cc_start: 0.8116 (mtm-85) cc_final: 0.7319 (mtm-85) REVERT: F 868 ARG cc_start: 0.7646 (mpt180) cc_final: 0.7123 (mmt90) REVERT: F 879 TYR cc_start: 0.6489 (t80) cc_final: 0.6214 (t80) REVERT: F 972 MET cc_start: 0.8211 (mmt) cc_final: 0.7986 (mmt) REVERT: F 1011 GLU cc_start: 0.6405 (OUTLIER) cc_final: 0.6141 (mp0) REVERT: F 1013 PHE cc_start: 0.6637 (t80) cc_final: 0.6308 (t80) REVERT: F 1026 ILE cc_start: 0.7398 (mm) cc_final: 0.7158 (tp) REVERT: F 1027 GLU cc_start: 0.7613 (pp20) cc_final: 0.7395 (pp20) REVERT: F 1056 GLN cc_start: 0.6952 (pp30) cc_final: 0.6497 (pp30) REVERT: F 1113 ASN cc_start: 0.8212 (t0) cc_final: 0.7897 (t0) REVERT: F 1120 SER cc_start: 0.8021 (m) cc_final: 0.7537 (t) REVERT: F 1137 GLU cc_start: 0.7715 (tp30) cc_final: 0.7501 (tp30) REVERT: F 1152 GLN cc_start: 0.7795 (tp40) cc_final: 0.7225 (tm-30) REVERT: F 1187 ASN cc_start: 0.8252 (p0) cc_final: 0.8017 (p0) REVERT: F 1253 LYS cc_start: 0.8543 (mppt) cc_final: 0.8019 (mmtp) REVERT: F 1295 GLU cc_start: 0.7417 (pp20) cc_final: 0.6962 (tm-30) REVERT: F 1326 GLU cc_start: 0.7251 (tm-30) cc_final: 0.6955 (tm-30) REVERT: F 1376 ASN cc_start: 0.7308 (OUTLIER) cc_final: 0.6930 (t0) REVERT: F 1380 HIS cc_start: 0.7720 (m-70) cc_final: 0.7453 (m-70) REVERT: F 1430 GLU cc_start: 0.8652 (mp0) cc_final: 0.8349 (mp0) REVERT: F 1432 MET cc_start: 0.7933 (mpp) cc_final: 0.7364 (mpp) REVERT: F 1462 GLU cc_start: 0.8364 (pm20) cc_final: 0.7960 (pm20) REVERT: F 1487 TYR cc_start: 0.8092 (m-80) cc_final: 0.7498 (m-80) REVERT: F 1523 ARG cc_start: 0.7812 (mmt180) cc_final: 0.7478 (mmt180) REVERT: F 1542 TYR cc_start: 0.7953 (t80) cc_final: 0.7356 (t80) REVERT: F 1574 ARG cc_start: 0.7866 (mpp-170) cc_final: 0.7549 (mpp-170) REVERT: F 1578 ASN cc_start: 0.7907 (m-40) cc_final: 0.7555 (m-40) REVERT: F 1584 CYS cc_start: 0.7839 (m) cc_final: 0.7497 (t) REVERT: F 1592 GLN cc_start: 0.8017 (pp30) cc_final: 0.7482 (pp30) REVERT: F 1620 LYS cc_start: 0.9156 (mmmt) cc_final: 0.8840 (mmmm) REVERT: F 1624 MET cc_start: 0.7557 (tpt) cc_final: 0.7346 (tpt) REVERT: F 1660 TYR cc_start: 0.7800 (t80) cc_final: 0.7373 (t80) REVERT: F 1711 TYR cc_start: 0.8225 (m-80) cc_final: 0.7753 (m-80) REVERT: F 1722 GLN cc_start: 0.8312 (mp10) cc_final: 0.8018 (pm20) REVERT: F 1739 ASP cc_start: 0.7946 (m-30) cc_final: 0.7682 (m-30) REVERT: F 1766 ASN cc_start: 0.8028 (m-40) cc_final: 0.7562 (m110) REVERT: F 1832 ILE cc_start: 0.8353 (OUTLIER) cc_final: 0.8130 (mp) REVERT: F 1850 TRP cc_start: 0.7168 (t-100) cc_final: 0.6859 (t-100) REVERT: F 1863 MET cc_start: 0.7710 (ppp) cc_final: 0.7228 (ppp) REVERT: F 1877 GLU cc_start: 0.7612 (mp0) cc_final: 0.7257 (mp0) REVERT: F 1901 LEU cc_start: 0.8547 (mt) cc_final: 0.8305 (mt) REVERT: F 1935 ILE cc_start: 0.8506 (OUTLIER) cc_final: 0.8026 (mt) REVERT: F 1939 ARG cc_start: 0.7681 (ptm160) cc_final: 0.7129 (ptp90) REVERT: F 1954 HIS cc_start: 0.8367 (t70) cc_final: 0.8045 (t70) REVERT: F 1955 GLU cc_start: 0.7187 (tp30) cc_final: 0.6873 (tp30) REVERT: F 1959 MET cc_start: 0.7415 (OUTLIER) cc_final: 0.7121 (mpp) REVERT: F 1963 TRP cc_start: 0.6875 (m100) cc_final: 0.6486 (m100) REVERT: F 1966 GLN cc_start: 0.7666 (pp30) cc_final: 0.7226 (pp30) REVERT: F 2069 LYS cc_start: 0.8744 (tptt) cc_final: 0.8487 (ttmm) REVERT: F 2112 LYS cc_start: 0.8128 (tttm) cc_final: 0.7744 (tttp) REVERT: F 2151 GLN cc_start: 0.8194 (pp30) cc_final: 0.7767 (pp30) REVERT: F 2178 LEU cc_start: 0.7327 (mm) cc_final: 0.7020 (mm) REVERT: F 2185 ASP cc_start: 0.7206 (p0) cc_final: 0.6870 (p0) REVERT: F 2217 ASP cc_start: 0.7856 (p0) cc_final: 0.7494 (p0) REVERT: F 2249 ARG cc_start: 0.7370 (OUTLIER) cc_final: 0.7110 (ptt90) REVERT: F 2268 MET cc_start: 0.7932 (tpp) cc_final: 0.7650 (tpp) REVERT: F 2342 GLU cc_start: 0.7058 (OUTLIER) cc_final: 0.6845 (pm20) REVERT: F 2351 ASN cc_start: 0.7378 (t160) cc_final: 0.6895 (t0) REVERT: F 2364 PHE cc_start: 0.6750 (m-80) cc_final: 0.6369 (m-80) REVERT: F 2461 GLU cc_start: 0.7588 (tp30) cc_final: 0.7216 (tp30) REVERT: F 2462 ASN cc_start: 0.7250 (m-40) cc_final: 0.6896 (t0) REVERT: G 57 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7663 (mt-10) REVERT: G 80 GLN cc_start: 0.6358 (mp10) cc_final: 0.6079 (mm-40) REVERT: G 135 GLN cc_start: 0.6281 (mm-40) cc_final: 0.6019 (mm-40) REVERT: G 154 GLU cc_start: 0.7527 (tp30) cc_final: 0.7281 (tp30) REVERT: G 206 TYR cc_start: 0.7364 (m-80) cc_final: 0.7057 (m-80) REVERT: G 276 MET cc_start: 0.7169 (ppp) cc_final: 0.6626 (ppp) REVERT: G 291 CYS cc_start: 0.8308 (m) cc_final: 0.7951 (m) REVERT: G 344 LEU cc_start: 0.7479 (mt) cc_final: 0.6975 (mt) REVERT: G 372 ARG cc_start: 0.7259 (ttm-80) cc_final: 0.6769 (tpp-160) REVERT: G 638 MET cc_start: 0.6737 (mmp) cc_final: 0.5856 (mmp) REVERT: G 747 ILE cc_start: 0.7964 (tp) cc_final: 0.7665 (tp) REVERT: G 788 LYS cc_start: 0.8205 (tmtt) cc_final: 0.7830 (tptp) REVERT: G 816 GLU cc_start: 0.7183 (tp30) cc_final: 0.6803 (tp30) REVERT: G 827 GLU cc_start: 0.7044 (mt-10) cc_final: 0.6728 (mt-10) REVERT: G 835 GLN cc_start: 0.7522 (tm-30) cc_final: 0.7154 (tm-30) REVERT: G 865 GLU cc_start: 0.6400 (pm20) cc_final: 0.6163 (pm20) REVERT: G 869 ARG cc_start: 0.7774 (mtm110) cc_final: 0.7233 (mtm110) REVERT: G 874 MET cc_start: 0.8182 (tpp) cc_final: 0.7739 (tpp) REVERT: G 918 HIS cc_start: 0.6627 (OUTLIER) cc_final: 0.6215 (t70) REVERT: G 1106 LYS cc_start: 0.6305 (OUTLIER) cc_final: 0.6026 (mmpt) REVERT: G 1146 ASP cc_start: 0.7146 (OUTLIER) cc_final: 0.5778 (m-30) REVERT: G 1150 GLU cc_start: 0.6073 (OUTLIER) cc_final: 0.5421 (pm20) REVERT: G 1215 MET cc_start: 0.6717 (OUTLIER) cc_final: 0.6445 (ttm) REVERT: G 1219 GLN cc_start: 0.8005 (tm-30) cc_final: 0.7793 (tm-30) REVERT: G 1220 PHE cc_start: 0.7900 (OUTLIER) cc_final: 0.7183 (t80) REVERT: G 1221 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7497 (mm-30) REVERT: G 1343 VAL cc_start: 0.7949 (t) cc_final: 0.7688 (p) REVERT: G 1426 VAL cc_start: 0.7980 (m) cc_final: 0.7755 (p) REVERT: H 927 MET cc_start: 0.7444 (ptp) cc_final: 0.6955 (ptp) REVERT: H 931 ASN cc_start: 0.7799 (p0) cc_final: 0.7271 (p0) REVERT: H 932 ASP cc_start: 0.8208 (OUTLIER) cc_final: 0.7865 (p0) REVERT: H 947 MET cc_start: 0.8021 (mpp) cc_final: 0.7676 (mpp) REVERT: H 951 GLN cc_start: 0.7768 (pp30) cc_final: 0.7240 (tm-30) REVERT: H 952 ASN cc_start: 0.8003 (m-40) cc_final: 0.7617 (m-40) REVERT: H 982 PHE cc_start: 0.7248 (t80) cc_final: 0.6999 (t80) REVERT: H 991 ILE cc_start: 0.7959 (mt) cc_final: 0.7702 (mt) REVERT: H 998 ILE cc_start: 0.8453 (OUTLIER) cc_final: 0.7485 (tt) REVERT: H 1005 ILE cc_start: 0.7711 (mt) cc_final: 0.7482 (mt) REVERT: H 1013 PHE cc_start: 0.6705 (m-80) cc_final: 0.6238 (m-80) REVERT: H 1048 PHE cc_start: 0.6872 (m-10) cc_final: 0.6006 (m-10) REVERT: H 1091 MET cc_start: 0.8117 (ptm) cc_final: 0.7751 (ptm) REVERT: H 1114 ILE cc_start: 0.7884 (pt) cc_final: 0.7627 (mm) REVERT: H 1131 LEU cc_start: 0.8015 (mm) cc_final: 0.7706 (mm) REVERT: H 1143 MET cc_start: 0.7916 (ptt) cc_final: 0.7268 (ptp) REVERT: H 1245 ARG cc_start: 0.7287 (OUTLIER) cc_final: 0.6760 (pmt-80) REVERT: H 1270 TYR cc_start: 0.7625 (t80) cc_final: 0.7244 (t80) REVERT: H 1302 CYS cc_start: 0.8466 (m) cc_final: 0.8214 (m) REVERT: H 1351 LYS cc_start: 0.6714 (mttm) cc_final: 0.6447 (mttm) REVERT: H 1717 ARG cc_start: 0.7253 (ptp90) cc_final: 0.6909 (tmm-80) REVERT: H 1917 MET cc_start: 0.7805 (OUTLIER) cc_final: 0.7529 (pmm) REVERT: H 1938 MET cc_start: 0.6974 (tpt) cc_final: 0.6760 (mmm) REVERT: H 1957 ILE cc_start: 0.7776 (OUTLIER) cc_final: 0.7504 (mp) REVERT: H 1958 ARG cc_start: 0.7952 (mmt-90) cc_final: 0.7727 (mmp80) REVERT: H 1959 MET cc_start: 0.5560 (tmm) cc_final: 0.4846 (tmm) REVERT: H 1978 PHE cc_start: 0.8158 (t80) cc_final: 0.7852 (t80) REVERT: H 1997 MET cc_start: 0.3777 (pmm) cc_final: 0.2481 (ppp) REVERT: H 2023 GLU cc_start: 0.7137 (pp20) cc_final: 0.6925 (pp20) REVERT: H 2032 LYS cc_start: 0.8710 (tppt) cc_final: 0.8069 (mmtm) REVERT: H 2107 LYS cc_start: 0.8285 (tmmt) cc_final: 0.7714 (tmmt) REVERT: H 2183 ASN cc_start: 0.7218 (t0) cc_final: 0.6738 (t0) REVERT: H 2224 LYS cc_start: 0.7977 (mtmt) cc_final: 0.7511 (mtmt) REVERT: H 2228 PHE cc_start: 0.8369 (t80) cc_final: 0.7946 (t80) REVERT: H 2254 TRP cc_start: 0.7866 (t60) cc_final: 0.7646 (t60) REVERT: H 2261 TYR cc_start: 0.7767 (t80) cc_final: 0.7356 (t80) REVERT: H 2268 MET cc_start: 0.7604 (tpt) cc_final: 0.6159 (tpt) REVERT: H 2289 ARG cc_start: 0.7694 (ttm110) cc_final: 0.7335 (ttm110) REVERT: H 2296 HIS cc_start: 0.7463 (m90) cc_final: 0.6853 (m-70) REVERT: H 2311 LYS cc_start: 0.8054 (ptpt) cc_final: 0.7382 (ptpt) REVERT: H 2312 PHE cc_start: 0.6616 (m-80) cc_final: 0.6018 (m-80) REVERT: H 2345 MET cc_start: 0.8278 (mmp) cc_final: 0.8077 (mmp) REVERT: H 2423 MET cc_start: 0.7243 (tmm) cc_final: 0.6725 (tmm) REVERT: H 2424 LEU cc_start: 0.7858 (OUTLIER) cc_final: 0.7415 (pp) REVERT: H 2472 PRO cc_start: 0.7565 (Cg_endo) cc_final: 0.7279 (Cg_exo) REVERT: I 90 MET cc_start: 0.7764 (mmp) cc_final: 0.7340 (mmp) REVERT: J 45 LYS cc_start: 0.8464 (tmtt) cc_final: 0.8020 (tppt) REVERT: J 57 GLU cc_start: 0.7910 (mt-10) cc_final: 0.7654 (mt-10) REVERT: J 154 GLU cc_start: 0.7234 (tp30) cc_final: 0.7028 (tp30) REVERT: J 181 VAL cc_start: 0.8479 (OUTLIER) cc_final: 0.8264 (p) REVERT: J 312 LYS cc_start: 0.8111 (tptt) cc_final: 0.7474 (tptt) REVERT: J 421 MET cc_start: 0.7548 (tpp) cc_final: 0.7216 (tpp) REVERT: J 533 ASN cc_start: 0.7681 (m-40) cc_final: 0.7037 (m-40) REVERT: J 561 LEU cc_start: 0.7563 (tp) cc_final: 0.7151 (tp) REVERT: J 580 LEU cc_start: 0.8453 (mp) cc_final: 0.8145 (mm) REVERT: J 599 LYS cc_start: 0.8004 (ttpp) cc_final: 0.7775 (ttmm) REVERT: J 638 MET cc_start: 0.6613 (mmp) cc_final: 0.5816 (mmp) REVERT: J 792 ASP cc_start: 0.6056 (p0) cc_final: 0.5775 (p0) REVERT: J 816 GLU cc_start: 0.7177 (mm-30) cc_final: 0.6643 (mm-30) REVERT: J 826 GLU cc_start: 0.8014 (tp30) cc_final: 0.7027 (tp30) REVERT: J 827 GLU cc_start: 0.6838 (mt-10) cc_final: 0.6554 (mt-10) REVERT: J 829 TYR cc_start: 0.7728 (t80) cc_final: 0.7195 (t80) REVERT: J 937 GLU cc_start: 0.6898 (mt-10) cc_final: 0.6636 (mt-10) REVERT: J 1006 PRO cc_start: 0.7725 (Cg_exo) cc_final: 0.7321 (Cg_endo) REVERT: J 1105 LYS cc_start: 0.8274 (OUTLIER) cc_final: 0.7463 (ptpp) REVERT: J 1106 LYS cc_start: 0.5869 (OUTLIER) cc_final: 0.5564 (mmpt) REVERT: J 1186 GLU cc_start: 0.7443 (OUTLIER) cc_final: 0.7088 (pm20) REVERT: J 1219 GLN cc_start: 0.7798 (pp30) cc_final: 0.7574 (pp30) REVERT: J 1268 SER cc_start: 0.8243 (t) cc_final: 0.7957 (m) REVERT: J 1321 ARG cc_start: 0.7781 (ptm-80) cc_final: 0.6939 (ttt-90) REVERT: J 1380 TYR cc_start: 0.6887 (m-80) cc_final: 0.6312 (m-80) REVERT: J 1525 MET cc_start: 0.4859 (ppp) cc_final: 0.4213 (ppp) REVERT: K 914 ASN cc_start: 0.8199 (p0) cc_final: 0.7835 (t0) REVERT: K 930 LEU cc_start: 0.7554 (OUTLIER) cc_final: 0.7182 (pp) REVERT: K 952 ASN cc_start: 0.8465 (m-40) cc_final: 0.8073 (m-40) REVERT: K 960 PHE cc_start: 0.7460 (m-80) cc_final: 0.7035 (m-80) REVERT: K 964 ILE cc_start: 0.8116 (pt) cc_final: 0.7221 (mt) REVERT: K 990 LEU cc_start: 0.7621 (tt) cc_final: 0.7241 (pp) REVERT: K 991 ILE cc_start: 0.7980 (mt) cc_final: 0.7344 (mt) REVERT: K 1038 LYS cc_start: 0.8013 (tptt) cc_final: 0.7645 (tptm) REVERT: K 1043 GLU cc_start: 0.7819 (mp0) cc_final: 0.7219 (mp0) REVERT: K 1085 MET cc_start: 0.7872 (mmp) cc_final: 0.7511 (mmp) REVERT: K 1091 MET cc_start: 0.8260 (ptt) cc_final: 0.7761 (ptt) REVERT: K 1099 LEU cc_start: 0.9024 (pp) cc_final: 0.8787 (tt) REVERT: K 1125 GLN cc_start: 0.7226 (pp30) cc_final: 0.6947 (pp30) REVERT: K 1127 LEU cc_start: 0.8458 (mt) cc_final: 0.7951 (pp) REVERT: K 1143 MET cc_start: 0.7461 (ptp) cc_final: 0.7180 (ptp) REVERT: K 1183 ASN cc_start: 0.8308 (t0) cc_final: 0.7813 (m-40) REVERT: K 1245 ARG cc_start: 0.7793 (OUTLIER) cc_final: 0.7278 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8057 (mtp85) cc_final: 0.7040 (ttp-110) REVERT: K 1325 MET cc_start: 0.7526 (ppp) cc_final: 0.7250 (ppp) REVERT: K 1842 ASP cc_start: 0.8274 (m-30) cc_final: 0.8052 (m-30) REVERT: K 1867 PHE cc_start: 0.7276 (m-10) cc_final: 0.7059 (m-10) REVERT: K 1967 TRP cc_start: 0.6923 (m-90) cc_final: 0.6337 (m-90) REVERT: K 2043 ILE cc_start: 0.6654 (OUTLIER) cc_final: 0.6234 (mp) REVERT: K 2050 LYS cc_start: 0.8248 (pttp) cc_final: 0.7277 (ptpp) REVERT: K 2141 GLN cc_start: 0.7752 (pm20) cc_final: 0.7424 (mp10) REVERT: K 2192 ARG cc_start: 0.7705 (tpm170) cc_final: 0.7178 (tpm170) REVERT: K 2209 MET cc_start: 0.7891 (tmm) cc_final: 0.7181 (tmm) REVERT: K 2210 LEU cc_start: 0.7967 (pp) cc_final: 0.7275 (pp) REVERT: K 2216 TYR cc_start: 0.6820 (t80) cc_final: 0.6483 (t80) REVERT: K 2246 LEU cc_start: 0.7753 (mt) cc_final: 0.7441 (pp) REVERT: K 2258 ARG cc_start: 0.7899 (ppt170) cc_final: 0.7667 (ppt170) REVERT: K 2261 TYR cc_start: 0.7440 (t80) cc_final: 0.7169 (t80) REVERT: K 2268 MET cc_start: 0.8141 (tpt) cc_final: 0.7929 (tpt) REVERT: K 2323 MET cc_start: 0.7395 (tpt) cc_final: 0.6873 (tpt) REVERT: K 2426 LEU cc_start: 0.9081 (mt) cc_final: 0.8818 (mt) REVERT: K 2452 LYS cc_start: 0.8435 (tttt) cc_final: 0.7870 (pttt) REVERT: L 12 HIS cc_start: 0.7316 (t70) cc_final: 0.6320 (t-90) REVERT: L 88 ARG cc_start: 0.6978 (mmm160) cc_final: 0.6153 (mmp80) REVERT: L 135 ASP cc_start: 0.4204 (t0) cc_final: 0.3288 (t70) REVERT: L 215 LEU cc_start: 0.7735 (tp) cc_final: 0.7253 (pt) outliers start: 270 outliers final: 192 residues processed: 2435 average time/residue: 0.9781 time to fit residues: 4085.6306 Evaluate side-chains 2501 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 233 poor density : 2268 time to evaluate : 9.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 ARG Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 203 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 302 MET Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 862 MET Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 880 VAL Chi-restraints excluded: chain A residue 885 LYS Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1143 SER Chi-restraints excluded: chain A residue 1157 MET Chi-restraints excluded: chain A residue 1159 LYS Chi-restraints excluded: chain A residue 1174 LEU Chi-restraints excluded: chain A residue 1299 ARG Chi-restraints excluded: chain A residue 1345 VAL Chi-restraints excluded: chain A residue 1391 ILE Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 136 TYR Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 209 GLN Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 296 SER Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 531 GLU Chi-restraints excluded: chain B residue 539 LEU Chi-restraints excluded: chain B residue 546 ASN Chi-restraints excluded: chain B residue 552 GLU Chi-restraints excluded: chain B residue 612 LEU Chi-restraints excluded: chain B residue 641 VAL Chi-restraints excluded: chain B residue 715 MET Chi-restraints excluded: chain B residue 724 VAL Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 757 GLN Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 837 GLN Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 872 GLN Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 882 ASP Chi-restraints excluded: chain B residue 974 LEU Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1174 LEU Chi-restraints excluded: chain B residue 1213 LYS Chi-restraints excluded: chain B residue 1481 TRP Chi-restraints excluded: chain B residue 1533 MET Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 173 MET Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 284 ILE Chi-restraints excluded: chain E residue 87 ASN Chi-restraints excluded: chain E residue 414 LYS Chi-restraints excluded: chain E residue 619 ASP Chi-restraints excluded: chain E residue 622 ILE Chi-restraints excluded: chain E residue 656 GLU Chi-restraints excluded: chain E residue 659 LEU Chi-restraints excluded: chain E residue 700 ILE Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain E residue 836 VAL Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 955 LEU Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1026 ILE Chi-restraints excluded: chain E residue 1041 VAL Chi-restraints excluded: chain E residue 1133 ASN Chi-restraints excluded: chain E residue 1151 LEU Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1306 SER Chi-restraints excluded: chain E residue 1317 MET Chi-restraints excluded: chain E residue 1378 GLN Chi-restraints excluded: chain E residue 1420 GLU Chi-restraints excluded: chain E residue 1432 MET Chi-restraints excluded: chain E residue 1439 LEU Chi-restraints excluded: chain E residue 1448 LEU Chi-restraints excluded: chain E residue 1573 MET Chi-restraints excluded: chain E residue 1601 VAL Chi-restraints excluded: chain E residue 1623 ARG Chi-restraints excluded: chain E residue 1724 GLU Chi-restraints excluded: chain E residue 1832 ILE Chi-restraints excluded: chain E residue 1913 VAL Chi-restraints excluded: chain E residue 2011 GLN Chi-restraints excluded: chain E residue 2113 PHE Chi-restraints excluded: chain E residue 2126 VAL Chi-restraints excluded: chain E residue 2450 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 215 GLU Chi-restraints excluded: chain F residue 480 LEU Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 683 PHE Chi-restraints excluded: chain F residue 811 GLN Chi-restraints excluded: chain F residue 847 LEU Chi-restraints excluded: chain F residue 927 MET Chi-restraints excluded: chain F residue 932 ASP Chi-restraints excluded: chain F residue 940 THR Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 1011 GLU Chi-restraints excluded: chain F residue 1118 GLU Chi-restraints excluded: chain F residue 1150 LEU Chi-restraints excluded: chain F residue 1151 LEU Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1223 ASN Chi-restraints excluded: chain F residue 1319 LEU Chi-restraints excluded: chain F residue 1339 LEU Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1376 ASN Chi-restraints excluded: chain F residue 1439 LEU Chi-restraints excluded: chain F residue 1467 MET Chi-restraints excluded: chain F residue 1482 ASP Chi-restraints excluded: chain F residue 1499 GLU Chi-restraints excluded: chain F residue 1546 VAL Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1623 ARG Chi-restraints excluded: chain F residue 1657 GLN Chi-restraints excluded: chain F residue 1832 ILE Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 1935 ILE Chi-restraints excluded: chain F residue 1959 MET Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2011 GLN Chi-restraints excluded: chain F residue 2028 TYR Chi-restraints excluded: chain F residue 2033 ASP Chi-restraints excluded: chain F residue 2065 HIS Chi-restraints excluded: chain F residue 2127 LEU Chi-restraints excluded: chain F residue 2140 MET Chi-restraints excluded: chain F residue 2249 ARG Chi-restraints excluded: chain F residue 2342 GLU Chi-restraints excluded: chain F residue 2360 GLU Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain G residue 229 LEU Chi-restraints excluded: chain G residue 280 LEU Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 591 ILE Chi-restraints excluded: chain G residue 611 ILE Chi-restraints excluded: chain G residue 918 HIS Chi-restraints excluded: chain G residue 925 ASN Chi-restraints excluded: chain G residue 986 SER Chi-restraints excluded: chain G residue 1106 LYS Chi-restraints excluded: chain G residue 1146 ASP Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1215 MET Chi-restraints excluded: chain G residue 1220 PHE Chi-restraints excluded: chain G residue 1238 TRP Chi-restraints excluded: chain G residue 1240 LYS Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain G residue 1341 GLU Chi-restraints excluded: chain H residue 906 LEU Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 998 ILE Chi-restraints excluded: chain H residue 1040 PHE Chi-restraints excluded: chain H residue 1070 LEU Chi-restraints excluded: chain H residue 1094 TYR Chi-restraints excluded: chain H residue 1118 GLU Chi-restraints excluded: chain H residue 1245 ARG Chi-restraints excluded: chain H residue 1273 LEU Chi-restraints excluded: chain H residue 1757 LYS Chi-restraints excluded: chain H residue 1917 MET Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 1976 ARG Chi-restraints excluded: chain H residue 2024 TRP Chi-restraints excluded: chain H residue 2263 ARG Chi-restraints excluded: chain H residue 2286 MET Chi-restraints excluded: chain H residue 2424 LEU Chi-restraints excluded: chain J residue 155 ASP Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 166 THR Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 388 LEU Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 611 ILE Chi-restraints excluded: chain J residue 785 ILE Chi-restraints excluded: chain J residue 865 GLU Chi-restraints excluded: chain J residue 880 VAL Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 918 HIS Chi-restraints excluded: chain J residue 938 GLU Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 986 SER Chi-restraints excluded: chain J residue 1073 SER Chi-restraints excluded: chain J residue 1105 LYS Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1186 GLU Chi-restraints excluded: chain J residue 1220 PHE Chi-restraints excluded: chain J residue 1222 ASP Chi-restraints excluded: chain J residue 1267 ASP Chi-restraints excluded: chain J residue 1290 ASP Chi-restraints excluded: chain J residue 1389 SER Chi-restraints excluded: chain J residue 1461 CYS Chi-restraints excluded: chain K residue 930 LEU Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 961 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1118 GLU Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1245 ARG Chi-restraints excluded: chain K residue 1768 GLU Chi-restraints excluded: chain K residue 1851 PHE Chi-restraints excluded: chain K residue 1987 MET Chi-restraints excluded: chain K residue 2043 ILE Chi-restraints excluded: chain K residue 2150 LEU Chi-restraints excluded: chain K residue 2311 LYS Chi-restraints excluded: chain L residue 266 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 1120 optimal weight: 5.9990 chunk 1180 optimal weight: 20.0000 chunk 1076 optimal weight: 0.0060 chunk 1147 optimal weight: 0.9990 chunk 1179 optimal weight: 20.0000 chunk 690 optimal weight: 9.9990 chunk 500 optimal weight: 0.0060 chunk 901 optimal weight: 10.0000 chunk 352 optimal weight: 0.7980 chunk 1037 optimal weight: 0.7980 chunk 1085 optimal weight: 1.9990 overall best weight: 0.5214 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 209 GLN ** A 237 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 749 ASN A 822 GLN ** A 823 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1000 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1406 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 209 GLN B 813 GLN ** B1530 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 125 GLN ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2011 GLN ** E2064 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2188 HIS F 811 GLN ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1294 GLN F1766 ASN ** F1861 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1888 GLN ** F1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2462 ASN G 405 HIS G 419 HIS ** G 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 209 GLN ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1156 GLN ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1977 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2147 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6745 moved from start: 0.2121 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 104909 Z= 0.176 Angle : 0.687 15.008 142269 Z= 0.333 Chirality : 0.043 0.254 16203 Planarity : 0.004 0.062 18059 Dihedral : 4.635 58.975 13752 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 13.88 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.99 % Favored : 93.99 % Rotamer: Outliers : 2.28 % Allowed : 20.71 % Favored : 77.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.40 (0.08), residues: 12688 helix: 0.86 (0.07), residues: 6681 sheet: -0.48 (0.15), residues: 1241 loop : -1.83 (0.09), residues: 4766 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.001 TRP F1662 HIS 0.012 0.001 HIS J1465 PHE 0.044 0.001 PHE H2143 TYR 0.037 0.001 TYR E1487 ARG 0.010 0.000 ARG E1885 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2562 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 2302 time to evaluate : 8.759 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 43 ASP cc_start: 0.7175 (t0) cc_final: 0.6909 (t0) REVERT: A 59 LYS cc_start: 0.8178 (tppt) cc_final: 0.7972 (tppt) REVERT: A 93 LEU cc_start: 0.8332 (mp) cc_final: 0.8063 (mm) REVERT: A 112 TRP cc_start: 0.8277 (m100) cc_final: 0.7732 (m100) REVERT: A 146 LYS cc_start: 0.8123 (pttt) cc_final: 0.7587 (pptt) REVERT: A 241 LYS cc_start: 0.8561 (tppt) cc_final: 0.8164 (tppt) REVERT: A 261 ASP cc_start: 0.7027 (t70) cc_final: 0.6202 (t0) REVERT: A 272 GLU cc_start: 0.7412 (pp20) cc_final: 0.7074 (pp20) REVERT: A 283 ASP cc_start: 0.7433 (p0) cc_final: 0.6468 (p0) REVERT: A 414 ASP cc_start: 0.7581 (t0) cc_final: 0.7224 (t0) REVERT: A 552 GLU cc_start: 0.6818 (tm-30) cc_final: 0.6221 (tm-30) REVERT: A 567 ARG cc_start: 0.7925 (mtp-110) cc_final: 0.7233 (mtp-110) REVERT: A 796 GLU cc_start: 0.7248 (tt0) cc_final: 0.6832 (tt0) REVERT: A 825 PHE cc_start: 0.8595 (OUTLIER) cc_final: 0.7571 (t80) REVERT: A 862 MET cc_start: 0.7451 (OUTLIER) cc_final: 0.6895 (pmm) REVERT: A 865 GLU cc_start: 0.8452 (mt-10) cc_final: 0.8066 (mt-10) REVERT: A 882 ASP cc_start: 0.7074 (t0) cc_final: 0.6736 (t70) REVERT: A 902 ASN cc_start: 0.6896 (m-40) cc_final: 0.6650 (m-40) REVERT: A 996 GLU cc_start: 0.8064 (tm-30) cc_final: 0.7636 (tm-30) REVERT: A 1156 GLN cc_start: 0.7538 (mt0) cc_final: 0.7252 (mt0) REVERT: A 1221 GLU cc_start: 0.7300 (tm-30) cc_final: 0.6591 (tm-30) REVERT: A 1299 ARG cc_start: 0.5699 (OUTLIER) cc_final: 0.5391 (tpt90) REVERT: A 1378 ARG cc_start: 0.5627 (mtm180) cc_final: 0.5048 (mtm180) REVERT: A 1481 TRP cc_start: 0.5186 (m100) cc_final: 0.3125 (m100) REVERT: B 48 LYS cc_start: 0.7770 (ptpt) cc_final: 0.7291 (ptpt) REVERT: B 52 ASN cc_start: 0.8324 (m110) cc_final: 0.8097 (m-40) REVERT: B 110 GLU cc_start: 0.7322 (tp30) cc_final: 0.7066 (tp30) REVERT: B 226 GLU cc_start: 0.7138 (tp30) cc_final: 0.6678 (tp30) REVERT: B 234 LYS cc_start: 0.7443 (pttm) cc_final: 0.7201 (pttm) REVERT: B 261 ASP cc_start: 0.7513 (t70) cc_final: 0.6897 (t0) REVERT: B 279 GLU cc_start: 0.7762 (mp0) cc_final: 0.7490 (mp0) REVERT: B 414 ASP cc_start: 0.7729 (t0) cc_final: 0.7377 (t0) REVERT: B 436 ILE cc_start: 0.8215 (mm) cc_final: 0.7717 (tt) REVERT: B 552 GLU cc_start: 0.6400 (OUTLIER) cc_final: 0.5991 (tm-30) REVERT: B 567 ARG cc_start: 0.7955 (ttm110) cc_final: 0.7219 (ttm110) REVERT: B 623 ASP cc_start: 0.7226 (t70) cc_final: 0.6723 (p0) REVERT: B 638 MET cc_start: 0.6736 (mmm) cc_final: 0.6319 (tpp) REVERT: B 715 MET cc_start: 0.8064 (OUTLIER) cc_final: 0.7704 (mmt) REVERT: B 729 LEU cc_start: 0.7571 (tp) cc_final: 0.7248 (tp) REVERT: B 757 GLN cc_start: 0.6829 (OUTLIER) cc_final: 0.6569 (tt0) REVERT: B 820 ARG cc_start: 0.7963 (tmt-80) cc_final: 0.7651 (tpt170) REVERT: B 825 PHE cc_start: 0.8317 (OUTLIER) cc_final: 0.7231 (t80) REVERT: B 826 GLU cc_start: 0.7101 (tp30) cc_final: 0.6563 (tp30) REVERT: B 833 HIS cc_start: 0.8633 (t-170) cc_final: 0.8365 (t-170) REVERT: B 862 MET cc_start: 0.7826 (ptp) cc_final: 0.7414 (ptp) REVERT: B 882 ASP cc_start: 0.6856 (OUTLIER) cc_final: 0.6241 (t0) REVERT: B 963 ILE cc_start: 0.8315 (tp) cc_final: 0.8105 (tp) REVERT: B 1010 MET cc_start: 0.6911 (tpt) cc_final: 0.6674 (tpt) REVERT: B 1081 LEU cc_start: 0.8484 (mp) cc_final: 0.8213 (mp) REVERT: B 1099 MET cc_start: 0.8482 (tmm) cc_final: 0.8241 (tmm) REVERT: B 1186 GLU cc_start: 0.7202 (tp30) cc_final: 0.6255 (tm-30) REVERT: B 1221 GLU cc_start: 0.7667 (tm-30) cc_final: 0.6798 (tm-30) REVERT: B 1316 GLU cc_start: 0.5852 (pp20) cc_final: 0.5552 (pp20) REVERT: B 1361 ASP cc_start: 0.7578 (t0) cc_final: 0.6897 (p0) REVERT: B 1385 ASP cc_start: 0.7647 (p0) cc_final: 0.7398 (p0) REVERT: B 1459 MET cc_start: 0.6626 (tmm) cc_final: 0.6388 (ppp) REVERT: B 1489 ASN cc_start: 0.6891 (t0) cc_final: 0.6465 (t0) REVERT: B 1525 MET cc_start: 0.6335 (mmp) cc_final: 0.5641 (mmt) REVERT: B 1533 MET cc_start: 0.5183 (OUTLIER) cc_final: 0.4562 (tpt) REVERT: C 15 ARG cc_start: 0.5912 (mtm-85) cc_final: 0.5142 (mtm-85) REVERT: C 90 MET cc_start: 0.5397 (mmp) cc_final: 0.5006 (mmp) REVERT: C 120 ASN cc_start: 0.6622 (t0) cc_final: 0.6235 (t0) REVERT: C 203 PHE cc_start: 0.6217 (m-80) cc_final: 0.5811 (m-80) REVERT: C 251 ARG cc_start: 0.8200 (mmm160) cc_final: 0.7878 (mmm-85) REVERT: D 43 ASP cc_start: 0.7945 (p0) cc_final: 0.7675 (p0) REVERT: D 53 GLN cc_start: 0.7498 (pp30) cc_final: 0.6836 (pp30) REVERT: D 85 GLN cc_start: 0.7652 (pm20) cc_final: 0.7442 (pm20) REVERT: D 90 MET cc_start: 0.5370 (mmp) cc_final: 0.5047 (mmp) REVERT: D 120 ASN cc_start: 0.6940 (t0) cc_final: 0.6460 (t0) REVERT: D 178 ASN cc_start: 0.7012 (t0) cc_final: 0.6477 (t0) REVERT: D 239 ASP cc_start: 0.8179 (m-30) cc_final: 0.7916 (m-30) REVERT: D 254 TRP cc_start: 0.7308 (m100) cc_final: 0.6768 (m100) REVERT: E 161 TYR cc_start: 0.6292 (t80) cc_final: 0.5772 (t80) REVERT: E 347 LYS cc_start: 0.8633 (mmpt) cc_final: 0.7894 (mmmt) REVERT: E 397 TYR cc_start: 0.5622 (m-80) cc_final: 0.5249 (m-80) REVERT: E 489 LEU cc_start: 0.7360 (mm) cc_final: 0.7111 (mm) REVERT: E 580 MET cc_start: 0.7084 (ppp) cc_final: 0.6784 (ppp) REVERT: E 628 LYS cc_start: 0.7448 (ptpt) cc_final: 0.7243 (ptpt) REVERT: E 644 LYS cc_start: 0.8143 (tppp) cc_final: 0.7684 (mmmt) REVERT: E 648 ILE cc_start: 0.7820 (tp) cc_final: 0.7551 (tp) REVERT: E 732 MET cc_start: 0.7818 (tmm) cc_final: 0.7029 (tmm) REVERT: E 786 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7471 (mm-30) REVERT: E 828 GLN cc_start: 0.7508 (mp-120) cc_final: 0.7117 (mm-40) REVERT: E 944 GLN cc_start: 0.7217 (tp40) cc_final: 0.6730 (tp40) REVERT: E 959 SER cc_start: 0.8893 (p) cc_final: 0.8578 (p) REVERT: E 972 MET cc_start: 0.7710 (mmt) cc_final: 0.7405 (mmt) REVERT: E 1013 PHE cc_start: 0.6555 (t80) cc_final: 0.6209 (t80) REVERT: E 1036 GLU cc_start: 0.5587 (OUTLIER) cc_final: 0.5168 (tm-30) REVERT: E 1043 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7216 (tt0) REVERT: E 1056 GLN cc_start: 0.7185 (pp30) cc_final: 0.6767 (pp30) REVERT: E 1081 SER cc_start: 0.8298 (t) cc_final: 0.8029 (m) REVERT: E 1156 ASP cc_start: 0.7407 (t0) cc_final: 0.7118 (t0) REVERT: E 1183 ASN cc_start: 0.7993 (p0) cc_final: 0.7727 (p0) REVERT: E 1253 LYS cc_start: 0.8637 (mppt) cc_final: 0.8178 (mmtp) REVERT: E 1276 GLU cc_start: 0.7813 (mp0) cc_final: 0.7379 (tp30) REVERT: E 1294 GLN cc_start: 0.8201 (pt0) cc_final: 0.7931 (pt0) REVERT: E 1316 GLN cc_start: 0.7766 (tp-100) cc_final: 0.6917 (tp-100) REVERT: E 1376 ASN cc_start: 0.7489 (t0) cc_final: 0.7137 (t0) REVERT: E 1390 LYS cc_start: 0.8532 (mmmm) cc_final: 0.7969 (tppp) REVERT: E 1405 TYR cc_start: 0.7164 (t80) cc_final: 0.6954 (t80) REVERT: E 1412 GLU cc_start: 0.7520 (pm20) cc_final: 0.7316 (pm20) REVERT: E 1429 VAL cc_start: 0.8814 (m) cc_final: 0.8252 (m) REVERT: E 1433 MET cc_start: 0.7675 (ptp) cc_final: 0.7353 (ptp) REVERT: E 1446 GLU cc_start: 0.8322 (mm-30) cc_final: 0.7810 (mm-30) REVERT: E 1448 LEU cc_start: 0.8302 (OUTLIER) cc_final: 0.8017 (mt) REVERT: E 1462 GLU cc_start: 0.8306 (pm20) cc_final: 0.7951 (mp0) REVERT: E 1467 MET cc_start: 0.8443 (ptp) cc_final: 0.7831 (ptp) REVERT: E 1498 LYS cc_start: 0.8225 (ttpt) cc_final: 0.7835 (ttpp) REVERT: E 1500 PHE cc_start: 0.8088 (t80) cc_final: 0.7365 (t80) REVERT: E 1514 LYS cc_start: 0.7633 (pptt) cc_final: 0.7398 (pptt) REVERT: E 1540 ARG cc_start: 0.8266 (mtt-85) cc_final: 0.7838 (mtt-85) REVERT: E 1555 GLU cc_start: 0.8311 (tm-30) cc_final: 0.7969 (tp30) REVERT: E 1556 GLU cc_start: 0.7879 (pp20) cc_final: 0.7657 (pp20) REVERT: E 1573 MET cc_start: 0.7308 (OUTLIER) cc_final: 0.6818 (tmm) REVERT: E 1620 LYS cc_start: 0.8957 (mmmm) cc_final: 0.8701 (mmmt) REVERT: E 1628 LYS cc_start: 0.8779 (mmmt) cc_final: 0.8447 (mmtm) REVERT: E 1655 TYR cc_start: 0.7777 (t80) cc_final: 0.7529 (t80) REVERT: E 1711 TYR cc_start: 0.8125 (m-80) cc_final: 0.7582 (m-80) REVERT: E 1759 TRP cc_start: 0.7453 (m100) cc_final: 0.6227 (m100) REVERT: E 1830 HIS cc_start: 0.7455 (t-90) cc_final: 0.6120 (t-90) REVERT: E 1832 ILE cc_start: 0.8468 (OUTLIER) cc_final: 0.8191 (mp) REVERT: E 1834 LEU cc_start: 0.8223 (mt) cc_final: 0.7804 (mt) REVERT: E 1850 TRP cc_start: 0.7270 (t-100) cc_final: 0.6955 (t-100) REVERT: E 1863 MET cc_start: 0.7782 (ppp) cc_final: 0.7486 (ppp) REVERT: E 1916 LEU cc_start: 0.8339 (mt) cc_final: 0.8092 (mt) REVERT: E 1936 GLU cc_start: 0.7435 (tm-30) cc_final: 0.6838 (tm-30) REVERT: E 1937 LYS cc_start: 0.8228 (pttp) cc_final: 0.7654 (pttm) REVERT: E 1959 MET cc_start: 0.7379 (tpp) cc_final: 0.7140 (tpp) REVERT: E 1967 TRP cc_start: 0.6787 (m-90) cc_final: 0.6188 (m-90) REVERT: E 1987 MET cc_start: 0.7470 (mmm) cc_final: 0.6864 (mmm) REVERT: E 2109 ARG cc_start: 0.7789 (ttm110) cc_final: 0.7492 (ttm110) REVERT: E 2112 LYS cc_start: 0.8401 (tttt) cc_final: 0.8059 (tttp) REVERT: E 2128 LYS cc_start: 0.8146 (mtmm) cc_final: 0.7659 (mttp) REVERT: E 2141 GLN cc_start: 0.7983 (pp30) cc_final: 0.7538 (pp30) REVERT: E 2178 LEU cc_start: 0.7968 (mm) cc_final: 0.7469 (mm) REVERT: E 2212 MET cc_start: 0.8266 (mtp) cc_final: 0.7933 (mtm) REVERT: E 2289 ARG cc_start: 0.7611 (mpp80) cc_final: 0.7306 (mpp80) REVERT: E 2323 MET cc_start: 0.7032 (pmm) cc_final: 0.5857 (pmm) REVERT: E 2328 MET cc_start: 0.7314 (ptp) cc_final: 0.7027 (ptp) REVERT: E 2344 VAL cc_start: 0.8481 (p) cc_final: 0.8187 (m) REVERT: E 2345 MET cc_start: 0.8594 (tpt) cc_final: 0.8246 (tpt) REVERT: E 2350 ASP cc_start: 0.7360 (m-30) cc_final: 0.6942 (m-30) REVERT: E 2356 MET cc_start: 0.7579 (tmm) cc_final: 0.7271 (tmm) REVERT: E 2427 LYS cc_start: 0.8754 (pttm) cc_final: 0.8330 (ptmm) REVERT: F 347 LYS cc_start: 0.8772 (mmpt) cc_final: 0.7849 (mmmt) REVERT: F 444 ARG cc_start: 0.6938 (tmt-80) cc_final: 0.6504 (tmt-80) REVERT: F 454 ARG cc_start: 0.8260 (tpp-160) cc_final: 0.7830 (tpp-160) REVERT: F 460 ASP cc_start: 0.8230 (t0) cc_final: 0.7796 (t0) REVERT: F 499 GLU cc_start: 0.8037 (tm-30) cc_final: 0.7682 (pt0) REVERT: F 580 MET cc_start: 0.6504 (ppp) cc_final: 0.6083 (ppp) REVERT: F 596 LEU cc_start: 0.7436 (mt) cc_final: 0.7074 (mt) REVERT: F 628 LYS cc_start: 0.7409 (ptpp) cc_final: 0.7143 (ptpp) REVERT: F 656 GLU cc_start: 0.7241 (pm20) cc_final: 0.6770 (pm20) REVERT: F 732 MET cc_start: 0.6788 (tmm) cc_final: 0.6404 (tmm) REVERT: F 737 GLU cc_start: 0.6602 (mm-30) cc_final: 0.6236 (mm-30) REVERT: F 803 MET cc_start: 0.6992 (tpt) cc_final: 0.6268 (tpp) REVERT: F 864 ARG cc_start: 0.8036 (mtm-85) cc_final: 0.7261 (mtm-85) REVERT: F 868 ARG cc_start: 0.7536 (mpt180) cc_final: 0.7084 (mmt90) REVERT: F 879 TYR cc_start: 0.6489 (t80) cc_final: 0.6198 (t80) REVERT: F 972 MET cc_start: 0.8146 (mmt) cc_final: 0.7919 (mmt) REVERT: F 1006 TYR cc_start: 0.7153 (OUTLIER) cc_final: 0.6916 (m-10) REVERT: F 1011 GLU cc_start: 0.6406 (OUTLIER) cc_final: 0.6136 (mp0) REVERT: F 1013 PHE cc_start: 0.6625 (t80) cc_final: 0.6322 (t80) REVERT: F 1026 ILE cc_start: 0.7390 (mm) cc_final: 0.7136 (tp) REVERT: F 1056 GLN cc_start: 0.6951 (pp30) cc_final: 0.6514 (pp30) REVERT: F 1113 ASN cc_start: 0.8211 (t0) cc_final: 0.7901 (t0) REVERT: F 1118 GLU cc_start: 0.6089 (OUTLIER) cc_final: 0.5639 (tp30) REVERT: F 1120 SER cc_start: 0.7984 (m) cc_final: 0.7610 (t) REVERT: F 1137 GLU cc_start: 0.7680 (tp30) cc_final: 0.7448 (tp30) REVERT: F 1152 GLN cc_start: 0.7844 (tp40) cc_final: 0.7259 (tm-30) REVERT: F 1187 ASN cc_start: 0.8206 (p0) cc_final: 0.7953 (p0) REVERT: F 1253 LYS cc_start: 0.8569 (mppt) cc_final: 0.8009 (mmtp) REVERT: F 1259 CYS cc_start: 0.7926 (m) cc_final: 0.7693 (m) REVERT: F 1321 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.7971 (tp) REVERT: F 1326 GLU cc_start: 0.7423 (tm-30) cc_final: 0.7068 (tm-30) REVERT: F 1355 TYR cc_start: 0.7417 (m-80) cc_final: 0.7093 (m-80) REVERT: F 1376 ASN cc_start: 0.7511 (t0) cc_final: 0.7115 (t0) REVERT: F 1380 HIS cc_start: 0.7682 (m-70) cc_final: 0.7476 (m-70) REVERT: F 1430 GLU cc_start: 0.8659 (mp0) cc_final: 0.8353 (mp0) REVERT: F 1432 MET cc_start: 0.7930 (mpp) cc_final: 0.7360 (mpp) REVERT: F 1462 GLU cc_start: 0.8370 (pm20) cc_final: 0.7967 (pm20) REVERT: F 1487 TYR cc_start: 0.8071 (m-80) cc_final: 0.7483 (m-80) REVERT: F 1500 PHE cc_start: 0.8183 (t80) cc_final: 0.7292 (t80) REVERT: F 1523 ARG cc_start: 0.7750 (mmt-90) cc_final: 0.7422 (mmt180) REVERT: F 1542 TYR cc_start: 0.7949 (t80) cc_final: 0.7354 (t80) REVERT: F 1574 ARG cc_start: 0.7795 (mpp-170) cc_final: 0.7411 (mpp-170) REVERT: F 1578 ASN cc_start: 0.7870 (m-40) cc_final: 0.7527 (m-40) REVERT: F 1584 CYS cc_start: 0.7833 (m) cc_final: 0.7512 (t) REVERT: F 1592 GLN cc_start: 0.8011 (pp30) cc_final: 0.7494 (pp30) REVERT: F 1660 TYR cc_start: 0.7776 (t80) cc_final: 0.7360 (t80) REVERT: F 1711 TYR cc_start: 0.8202 (m-80) cc_final: 0.7739 (m-80) REVERT: F 1722 GLN cc_start: 0.8259 (mp10) cc_final: 0.7922 (pm20) REVERT: F 1739 ASP cc_start: 0.7926 (m-30) cc_final: 0.7660 (m-30) REVERT: F 1766 ASN cc_start: 0.8006 (m110) cc_final: 0.7645 (m110) REVERT: F 1832 ILE cc_start: 0.8351 (OUTLIER) cc_final: 0.8124 (mp) REVERT: F 1850 TRP cc_start: 0.7176 (t-100) cc_final: 0.6960 (t-100) REVERT: F 1863 MET cc_start: 0.7714 (ppp) cc_final: 0.7217 (ppp) REVERT: F 1877 GLU cc_start: 0.7621 (mp0) cc_final: 0.7333 (mp0) REVERT: F 1885 ARG cc_start: 0.5781 (ptp90) cc_final: 0.5414 (ptm-80) REVERT: F 1954 HIS cc_start: 0.8379 (t70) cc_final: 0.8039 (t70) REVERT: F 1955 GLU cc_start: 0.7241 (tp30) cc_final: 0.6902 (tp30) REVERT: F 1959 MET cc_start: 0.7389 (OUTLIER) cc_final: 0.7105 (mpp) REVERT: F 1963 TRP cc_start: 0.6872 (m100) cc_final: 0.6519 (m100) REVERT: F 1966 GLN cc_start: 0.7684 (pp30) cc_final: 0.7308 (pp30) REVERT: F 2024 TRP cc_start: 0.6720 (m-90) cc_final: 0.6364 (m-90) REVERT: F 2112 LYS cc_start: 0.8103 (tttm) cc_final: 0.7732 (tttp) REVERT: F 2151 GLN cc_start: 0.8195 (pp30) cc_final: 0.7750 (pp30) REVERT: F 2156 CYS cc_start: 0.6831 (m) cc_final: 0.6605 (m) REVERT: F 2178 LEU cc_start: 0.7315 (mm) cc_final: 0.7009 (mm) REVERT: F 2185 ASP cc_start: 0.7170 (p0) cc_final: 0.6820 (p0) REVERT: F 2217 ASP cc_start: 0.7865 (p0) cc_final: 0.7526 (p0) REVERT: F 2249 ARG cc_start: 0.7358 (OUTLIER) cc_final: 0.7123 (ptt90) REVERT: F 2263 ARG cc_start: 0.7293 (mtt180) cc_final: 0.6963 (mtm180) REVERT: F 2268 MET cc_start: 0.7855 (tpp) cc_final: 0.7578 (tpp) REVERT: F 2303 PHE cc_start: 0.7315 (m-80) cc_final: 0.7076 (m-80) REVERT: F 2304 GLU cc_start: 0.7832 (OUTLIER) cc_final: 0.7436 (tm-30) REVERT: F 2342 GLU cc_start: 0.7054 (OUTLIER) cc_final: 0.6821 (pm20) REVERT: F 2351 ASN cc_start: 0.7378 (t160) cc_final: 0.6918 (t0) REVERT: F 2364 PHE cc_start: 0.6708 (m-80) cc_final: 0.6351 (m-80) REVERT: F 2461 GLU cc_start: 0.7605 (tp30) cc_final: 0.7208 (tp30) REVERT: G 57 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7663 (mt-10) REVERT: G 80 GLN cc_start: 0.6336 (mp10) cc_final: 0.6060 (mm-40) REVERT: G 135 GLN cc_start: 0.6252 (mm-40) cc_final: 0.6021 (mm-40) REVERT: G 154 GLU cc_start: 0.7526 (tp30) cc_final: 0.7271 (tp30) REVERT: G 276 MET cc_start: 0.7169 (ppp) cc_final: 0.6617 (ppp) REVERT: G 291 CYS cc_start: 0.8313 (m) cc_final: 0.7928 (m) REVERT: G 344 LEU cc_start: 0.7391 (mt) cc_final: 0.6850 (mt) REVERT: G 372 ARG cc_start: 0.7257 (ttm-80) cc_final: 0.6759 (tpp-160) REVERT: G 638 MET cc_start: 0.6752 (mmp) cc_final: 0.5901 (mmp) REVERT: G 747 ILE cc_start: 0.7937 (tp) cc_final: 0.7653 (tp) REVERT: G 788 LYS cc_start: 0.8190 (tmtt) cc_final: 0.7898 (tptp) REVERT: G 816 GLU cc_start: 0.7150 (tp30) cc_final: 0.6687 (tp30) REVERT: G 827 GLU cc_start: 0.7040 (mt-10) cc_final: 0.6740 (mt-10) REVERT: G 835 GLN cc_start: 0.7539 (tm-30) cc_final: 0.7223 (tm-30) REVERT: G 865 GLU cc_start: 0.6406 (pm20) cc_final: 0.6168 (pm20) REVERT: G 869 ARG cc_start: 0.7734 (mtm110) cc_final: 0.7237 (mtm110) REVERT: G 918 HIS cc_start: 0.6527 (OUTLIER) cc_final: 0.6209 (t70) REVERT: G 1146 ASP cc_start: 0.7114 (OUTLIER) cc_final: 0.5728 (m-30) REVERT: G 1150 GLU cc_start: 0.6024 (OUTLIER) cc_final: 0.5427 (pm20) REVERT: G 1215 MET cc_start: 0.6681 (OUTLIER) cc_final: 0.6410 (ttm) REVERT: G 1220 PHE cc_start: 0.7949 (OUTLIER) cc_final: 0.7195 (t80) REVERT: G 1221 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7458 (mm-30) REVERT: G 1343 VAL cc_start: 0.7941 (t) cc_final: 0.7695 (p) REVERT: G 1426 VAL cc_start: 0.7939 (m) cc_final: 0.7713 (p) REVERT: H 927 MET cc_start: 0.7373 (ptp) cc_final: 0.6952 (ptp) REVERT: H 931 ASN cc_start: 0.7793 (p0) cc_final: 0.7183 (p0) REVERT: H 932 ASP cc_start: 0.8212 (OUTLIER) cc_final: 0.7811 (p0) REVERT: H 935 LEU cc_start: 0.5294 (mt) cc_final: 0.5001 (mt) REVERT: H 947 MET cc_start: 0.8085 (mpp) cc_final: 0.7740 (mpp) REVERT: H 982 PHE cc_start: 0.7257 (t80) cc_final: 0.7002 (t80) REVERT: H 991 ILE cc_start: 0.7907 (mt) cc_final: 0.7656 (mt) REVERT: H 998 ILE cc_start: 0.8419 (OUTLIER) cc_final: 0.7461 (tt) REVERT: H 1005 ILE cc_start: 0.7700 (mt) cc_final: 0.7469 (mt) REVERT: H 1013 PHE cc_start: 0.6678 (m-80) cc_final: 0.6212 (m-80) REVERT: H 1048 PHE cc_start: 0.6891 (m-10) cc_final: 0.6015 (m-10) REVERT: H 1091 MET cc_start: 0.8113 (ptm) cc_final: 0.7769 (ptm) REVERT: H 1114 ILE cc_start: 0.7859 (pt) cc_final: 0.7617 (mm) REVERT: H 1131 LEU cc_start: 0.8008 (mm) cc_final: 0.7711 (mm) REVERT: H 1143 MET cc_start: 0.7918 (ptt) cc_final: 0.7281 (ptp) REVERT: H 1245 ARG cc_start: 0.7345 (OUTLIER) cc_final: 0.6814 (pmt-80) REVERT: H 1270 TYR cc_start: 0.7622 (t80) cc_final: 0.7247 (t80) REVERT: H 1302 CYS cc_start: 0.8493 (m) cc_final: 0.8244 (m) REVERT: H 1351 LYS cc_start: 0.6728 (mttm) cc_final: 0.6480 (mttt) REVERT: H 1917 MET cc_start: 0.7828 (OUTLIER) cc_final: 0.7547 (pmm) REVERT: H 1938 MET cc_start: 0.6920 (tpt) cc_final: 0.6690 (mmm) REVERT: H 1957 ILE cc_start: 0.7679 (OUTLIER) cc_final: 0.7422 (mp) REVERT: H 1958 ARG cc_start: 0.7945 (mmt-90) cc_final: 0.7720 (mmp80) REVERT: H 1959 MET cc_start: 0.5552 (tmm) cc_final: 0.4825 (tmm) REVERT: H 1978 PHE cc_start: 0.8152 (t80) cc_final: 0.7837 (t80) REVERT: H 1997 MET cc_start: 0.3775 (pmm) cc_final: 0.2471 (ppp) REVERT: H 2023 GLU cc_start: 0.7143 (pp20) cc_final: 0.6931 (pp20) REVERT: H 2032 LYS cc_start: 0.8595 (tppt) cc_final: 0.7956 (mmtm) REVERT: H 2107 LYS cc_start: 0.8278 (tmmt) cc_final: 0.7705 (tmmt) REVERT: H 2183 ASN cc_start: 0.7224 (t0) cc_final: 0.6738 (t0) REVERT: H 2222 LEU cc_start: 0.8556 (pt) cc_final: 0.8298 (tt) REVERT: H 2224 LYS cc_start: 0.7972 (mtmt) cc_final: 0.7513 (mtmt) REVERT: H 2228 PHE cc_start: 0.8356 (t80) cc_final: 0.7932 (t80) REVERT: H 2254 TRP cc_start: 0.7847 (t60) cc_final: 0.7628 (t60) REVERT: H 2261 TYR cc_start: 0.7778 (t80) cc_final: 0.7348 (t80) REVERT: H 2268 MET cc_start: 0.7610 (tpt) cc_final: 0.6162 (tpt) REVERT: H 2289 ARG cc_start: 0.7691 (ttm110) cc_final: 0.7348 (ttm110) REVERT: H 2296 HIS cc_start: 0.7451 (m90) cc_final: 0.6843 (m-70) REVERT: H 2311 LYS cc_start: 0.8067 (ptpt) cc_final: 0.7384 (ptpt) REVERT: H 2312 PHE cc_start: 0.6608 (m-80) cc_final: 0.6013 (m-80) REVERT: H 2423 MET cc_start: 0.7238 (tmm) cc_final: 0.6720 (tmm) REVERT: H 2424 LEU cc_start: 0.7854 (OUTLIER) cc_final: 0.7404 (pp) REVERT: H 2472 PRO cc_start: 0.7538 (Cg_endo) cc_final: 0.7243 (Cg_exo) REVERT: I 90 MET cc_start: 0.7762 (mmp) cc_final: 0.7322 (mmp) REVERT: I 251 ARG cc_start: 0.5790 (mmt90) cc_final: 0.5585 (mmt90) REVERT: J 45 LYS cc_start: 0.8464 (tmtt) cc_final: 0.8014 (tppt) REVERT: J 57 GLU cc_start: 0.7907 (mt-10) cc_final: 0.7656 (mt-10) REVERT: J 181 VAL cc_start: 0.8483 (OUTLIER) cc_final: 0.8246 (p) REVERT: J 209 GLN cc_start: 0.7164 (OUTLIER) cc_final: 0.6912 (tm-30) REVERT: J 312 LYS cc_start: 0.8097 (tptt) cc_final: 0.7479 (tptt) REVERT: J 421 MET cc_start: 0.7505 (tpp) cc_final: 0.7160 (tpp) REVERT: J 533 ASN cc_start: 0.7648 (m-40) cc_final: 0.7008 (m-40) REVERT: J 561 LEU cc_start: 0.7541 (tp) cc_final: 0.7160 (tp) REVERT: J 580 LEU cc_start: 0.8431 (mp) cc_final: 0.8116 (mm) REVERT: J 638 MET cc_start: 0.6567 (mmp) cc_final: 0.5740 (mmp) REVERT: J 792 ASP cc_start: 0.6027 (p0) cc_final: 0.5803 (p0) REVERT: J 816 GLU cc_start: 0.7198 (mm-30) cc_final: 0.6628 (mm-30) REVERT: J 826 GLU cc_start: 0.8007 (tp30) cc_final: 0.7281 (tp30) REVERT: J 827 GLU cc_start: 0.6831 (mt-10) cc_final: 0.6537 (mt-10) REVERT: J 829 TYR cc_start: 0.7720 (t80) cc_final: 0.7298 (t80) REVERT: J 862 MET cc_start: 0.7178 (mpp) cc_final: 0.6922 (mpp) REVERT: J 937 GLU cc_start: 0.6866 (mt-10) cc_final: 0.6592 (mt-10) REVERT: J 1006 PRO cc_start: 0.7736 (Cg_exo) cc_final: 0.7359 (Cg_endo) REVERT: J 1106 LYS cc_start: 0.5785 (OUTLIER) cc_final: 0.4404 (mmpt) REVERT: J 1186 GLU cc_start: 0.7454 (OUTLIER) cc_final: 0.7068 (pm20) REVERT: J 1219 GLN cc_start: 0.7860 (pp30) cc_final: 0.7629 (pp30) REVERT: J 1268 SER cc_start: 0.8237 (t) cc_final: 0.7935 (m) REVERT: J 1321 ARG cc_start: 0.7747 (ptm-80) cc_final: 0.6901 (ttt-90) REVERT: J 1380 TYR cc_start: 0.6860 (m-80) cc_final: 0.6401 (m-80) REVERT: J 1525 MET cc_start: 0.4713 (ppp) cc_final: 0.4056 (ppp) REVERT: K 914 ASN cc_start: 0.8193 (p0) cc_final: 0.7841 (t0) REVERT: K 952 ASN cc_start: 0.8443 (m-40) cc_final: 0.8094 (m-40) REVERT: K 960 PHE cc_start: 0.7449 (m-80) cc_final: 0.6993 (m-80) REVERT: K 964 ILE cc_start: 0.8116 (pt) cc_final: 0.7126 (mt) REVERT: K 983 TYR cc_start: 0.6396 (m-10) cc_final: 0.6091 (m-10) REVERT: K 990 LEU cc_start: 0.7621 (tt) cc_final: 0.7225 (pp) REVERT: K 991 ILE cc_start: 0.7973 (mt) cc_final: 0.7347 (mt) REVERT: K 1038 LYS cc_start: 0.8022 (tptt) cc_final: 0.7646 (tptm) REVERT: K 1043 GLU cc_start: 0.7727 (mp0) cc_final: 0.7132 (mp0) REVERT: K 1085 MET cc_start: 0.7881 (mmp) cc_final: 0.7521 (mmp) REVERT: K 1091 MET cc_start: 0.8250 (ptt) cc_final: 0.7749 (ptt) REVERT: K 1125 GLN cc_start: 0.7263 (pp30) cc_final: 0.6998 (pp30) REVERT: K 1127 LEU cc_start: 0.8449 (mt) cc_final: 0.8017 (pp) REVERT: K 1143 MET cc_start: 0.7491 (ptp) cc_final: 0.7200 (ptp) REVERT: K 1183 ASN cc_start: 0.8281 (t0) cc_final: 0.7800 (m-40) REVERT: K 1245 ARG cc_start: 0.7803 (OUTLIER) cc_final: 0.7286 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8055 (mtp85) cc_final: 0.7048 (ttp-110) REVERT: K 1325 MET cc_start: 0.7709 (ppp) cc_final: 0.7480 (ppp) REVERT: K 1842 ASP cc_start: 0.8269 (m-30) cc_final: 0.8052 (m-30) REVERT: K 1867 PHE cc_start: 0.7192 (m-10) cc_final: 0.6950 (m-10) REVERT: K 1917 MET cc_start: 0.7807 (pmm) cc_final: 0.7531 (pmm) REVERT: K 1967 TRP cc_start: 0.6930 (m-90) cc_final: 0.6494 (m-90) REVERT: K 2043 ILE cc_start: 0.6644 (OUTLIER) cc_final: 0.6239 (mp) REVERT: K 2050 LYS cc_start: 0.8199 (pttp) cc_final: 0.7603 (ptpp) REVERT: K 2141 GLN cc_start: 0.7658 (pm20) cc_final: 0.7411 (mp10) REVERT: K 2192 ARG cc_start: 0.7709 (tpm170) cc_final: 0.7194 (tpm170) REVERT: K 2209 MET cc_start: 0.7892 (tmm) cc_final: 0.7167 (tmm) REVERT: K 2210 LEU cc_start: 0.7971 (pp) cc_final: 0.7209 (pp) REVERT: K 2216 TYR cc_start: 0.6819 (t80) cc_final: 0.6451 (t80) REVERT: K 2246 LEU cc_start: 0.7756 (mt) cc_final: 0.7442 (pp) REVERT: K 2261 TYR cc_start: 0.7408 (t80) cc_final: 0.7121 (t80) REVERT: K 2268 MET cc_start: 0.8136 (tpt) cc_final: 0.7915 (tpt) REVERT: K 2452 LYS cc_start: 0.8443 (tttt) cc_final: 0.7879 (pttt) REVERT: L 12 HIS cc_start: 0.7293 (t70) cc_final: 0.6303 (t-90) REVERT: L 135 ASP cc_start: 0.4149 (t0) cc_final: 0.3249 (t70) REVERT: L 215 LEU cc_start: 0.7719 (tp) cc_final: 0.7239 (pt) REVERT: L 228 ASP cc_start: 0.7608 (m-30) cc_final: 0.7272 (m-30) outliers start: 260 outliers final: 180 residues processed: 2416 average time/residue: 0.9802 time to fit residues: 4073.8137 Evaluate side-chains 2498 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 2279 time to evaluate : 8.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 ARG Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 203 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 296 SER Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 749 ASN Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 862 MET Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 880 VAL Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1157 MET Chi-restraints excluded: chain A residue 1159 LYS Chi-restraints excluded: chain A residue 1174 LEU Chi-restraints excluded: chain A residue 1299 ARG Chi-restraints excluded: chain A residue 1345 VAL Chi-restraints excluded: chain A residue 1391 ILE Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 60 GLN Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 209 GLN Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 296 SER Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 531 GLU Chi-restraints excluded: chain B residue 539 LEU Chi-restraints excluded: chain B residue 546 ASN Chi-restraints excluded: chain B residue 552 GLU Chi-restraints excluded: chain B residue 612 LEU Chi-restraints excluded: chain B residue 715 MET Chi-restraints excluded: chain B residue 724 VAL Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 757 GLN Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 837 GLN Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 872 GLN Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 882 ASP Chi-restraints excluded: chain B residue 974 LEU Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1174 LEU Chi-restraints excluded: chain B residue 1213 LYS Chi-restraints excluded: chain B residue 1304 MET Chi-restraints excluded: chain B residue 1481 TRP Chi-restraints excluded: chain B residue 1533 MET Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 122 VAL Chi-restraints excluded: chain C residue 173 MET Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 284 ILE Chi-restraints excluded: chain E residue 87 ASN Chi-restraints excluded: chain E residue 189 VAL Chi-restraints excluded: chain E residue 414 LYS Chi-restraints excluded: chain E residue 656 GLU Chi-restraints excluded: chain E residue 659 LEU Chi-restraints excluded: chain E residue 700 ILE Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain E residue 836 VAL Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1026 ILE Chi-restraints excluded: chain E residue 1030 SER Chi-restraints excluded: chain E residue 1036 GLU Chi-restraints excluded: chain E residue 1041 VAL Chi-restraints excluded: chain E residue 1151 LEU Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1317 MET Chi-restraints excluded: chain E residue 1361 LEU Chi-restraints excluded: chain E residue 1404 TRP Chi-restraints excluded: chain E residue 1420 GLU Chi-restraints excluded: chain E residue 1432 MET Chi-restraints excluded: chain E residue 1448 LEU Chi-restraints excluded: chain E residue 1573 MET Chi-restraints excluded: chain E residue 1601 VAL Chi-restraints excluded: chain E residue 1623 ARG Chi-restraints excluded: chain E residue 1724 GLU Chi-restraints excluded: chain E residue 1832 ILE Chi-restraints excluded: chain E residue 1913 VAL Chi-restraints excluded: chain E residue 1917 MET Chi-restraints excluded: chain E residue 2011 GLN Chi-restraints excluded: chain E residue 2113 PHE Chi-restraints excluded: chain E residue 2126 VAL Chi-restraints excluded: chain E residue 2140 MET Chi-restraints excluded: chain E residue 2450 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 190 MET Chi-restraints excluded: chain F residue 215 GLU Chi-restraints excluded: chain F residue 480 LEU Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 683 PHE Chi-restraints excluded: chain F residue 847 LEU Chi-restraints excluded: chain F residue 932 ASP Chi-restraints excluded: chain F residue 940 THR Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 1006 TYR Chi-restraints excluded: chain F residue 1011 GLU Chi-restraints excluded: chain F residue 1118 GLU Chi-restraints excluded: chain F residue 1150 LEU Chi-restraints excluded: chain F residue 1151 LEU Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1223 ASN Chi-restraints excluded: chain F residue 1321 LEU Chi-restraints excluded: chain F residue 1339 LEU Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1377 ASN Chi-restraints excluded: chain F residue 1448 LEU Chi-restraints excluded: chain F residue 1467 MET Chi-restraints excluded: chain F residue 1482 ASP Chi-restraints excluded: chain F residue 1499 GLU Chi-restraints excluded: chain F residue 1546 VAL Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1832 ILE Chi-restraints excluded: chain F residue 1883 ILE Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 1959 MET Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2011 GLN Chi-restraints excluded: chain F residue 2028 TYR Chi-restraints excluded: chain F residue 2033 ASP Chi-restraints excluded: chain F residue 2065 HIS Chi-restraints excluded: chain F residue 2127 LEU Chi-restraints excluded: chain F residue 2138 LEU Chi-restraints excluded: chain F residue 2140 MET Chi-restraints excluded: chain F residue 2249 ARG Chi-restraints excluded: chain F residue 2304 GLU Chi-restraints excluded: chain F residue 2342 GLU Chi-restraints excluded: chain F residue 2360 GLU Chi-restraints excluded: chain F residue 2372 PHE Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain F residue 2462 ASN Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain G residue 229 LEU Chi-restraints excluded: chain G residue 280 LEU Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 918 HIS Chi-restraints excluded: chain G residue 925 ASN Chi-restraints excluded: chain G residue 1146 ASP Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1215 MET Chi-restraints excluded: chain G residue 1220 PHE Chi-restraints excluded: chain G residue 1238 TRP Chi-restraints excluded: chain G residue 1240 LYS Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain G residue 1341 GLU Chi-restraints excluded: chain H residue 906 LEU Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 998 ILE Chi-restraints excluded: chain H residue 1071 VAL Chi-restraints excluded: chain H residue 1094 TYR Chi-restraints excluded: chain H residue 1118 GLU Chi-restraints excluded: chain H residue 1245 ARG Chi-restraints excluded: chain H residue 1757 LYS Chi-restraints excluded: chain H residue 1917 MET Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 2024 TRP Chi-restraints excluded: chain H residue 2263 ARG Chi-restraints excluded: chain H residue 2342 GLU Chi-restraints excluded: chain H residue 2424 LEU Chi-restraints excluded: chain J residue 155 ASP Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 209 GLN Chi-restraints excluded: chain J residue 388 LEU Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 785 ILE Chi-restraints excluded: chain J residue 865 GLU Chi-restraints excluded: chain J residue 880 VAL Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 918 HIS Chi-restraints excluded: chain J residue 938 GLU Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 986 SER Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1186 GLU Chi-restraints excluded: chain J residue 1220 PHE Chi-restraints excluded: chain J residue 1222 ASP Chi-restraints excluded: chain J residue 1267 ASP Chi-restraints excluded: chain J residue 1290 ASP Chi-restraints excluded: chain J residue 1389 SER Chi-restraints excluded: chain J residue 1461 CYS Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 961 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1118 GLU Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1245 ARG Chi-restraints excluded: chain K residue 1987 MET Chi-restraints excluded: chain K residue 2043 ILE Chi-restraints excluded: chain K residue 2150 LEU Chi-restraints excluded: chain L residue 266 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 1143 optimal weight: 0.1980 chunk 753 optimal weight: 0.7980 chunk 1213 optimal weight: 7.9990 chunk 740 optimal weight: 0.0010 chunk 575 optimal weight: 2.9990 chunk 843 optimal weight: 3.9990 chunk 1273 optimal weight: 9.9990 chunk 1171 optimal weight: 10.0000 chunk 1013 optimal weight: 0.0050 chunk 105 optimal weight: 20.0000 chunk 783 optimal weight: 6.9990 overall best weight: 0.8002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 749 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN ** A 823 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1000 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 64 ASN B 209 GLN B 813 GLN ** B1530 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1376 ASN E1378 GLN ** E1722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2011 GLN ** E2064 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 811 GLN ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1766 ASN ** F1861 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2019 ASN ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 405 HIS G 419 HIS ** G 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1156 GLN ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6752 moved from start: 0.2194 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 104909 Z= 0.187 Angle : 0.707 15.293 142269 Z= 0.343 Chirality : 0.043 0.247 16203 Planarity : 0.004 0.099 18059 Dihedral : 4.611 60.003 13744 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 14.34 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.16 % Favored : 93.82 % Rotamer: Outliers : 2.12 % Allowed : 21.09 % Favored : 76.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.38 (0.08), residues: 12688 helix: 0.86 (0.07), residues: 6668 sheet: -0.42 (0.15), residues: 1263 loop : -1.82 (0.09), residues: 4757 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.001 TRP F1662 HIS 0.011 0.001 HIS J1465 PHE 0.049 0.001 PHE H2143 TYR 0.037 0.001 TYR E1487 ARG 0.013 0.000 ARG K2258 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25376 Ramachandran restraints generated. 12688 Oldfield, 0 Emsley, 12688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2545 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 2303 time to evaluate : 8.501 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: A 43 ASP cc_start: 0.7183 (t0) cc_final: 0.6910 (t0) REVERT: A 93 LEU cc_start: 0.8342 (mp) cc_final: 0.8097 (mm) REVERT: A 137 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7647 (mm-30) REVERT: A 146 LYS cc_start: 0.8129 (pttt) cc_final: 0.7601 (pptt) REVERT: A 241 LYS cc_start: 0.8567 (tppt) cc_final: 0.8076 (tppt) REVERT: A 261 ASP cc_start: 0.7065 (t70) cc_final: 0.6229 (t0) REVERT: A 272 GLU cc_start: 0.7538 (pp20) cc_final: 0.7134 (pp20) REVERT: A 283 ASP cc_start: 0.7393 (p0) cc_final: 0.6715 (p0) REVERT: A 414 ASP cc_start: 0.7589 (t0) cc_final: 0.7225 (t0) REVERT: A 552 GLU cc_start: 0.6824 (tm-30) cc_final: 0.6229 (tm-30) REVERT: A 567 ARG cc_start: 0.7918 (mtp-110) cc_final: 0.7253 (mtp-110) REVERT: A 750 SER cc_start: 0.6965 (m) cc_final: 0.6626 (m) REVERT: A 796 GLU cc_start: 0.7160 (tt0) cc_final: 0.6733 (tt0) REVERT: A 825 PHE cc_start: 0.8594 (OUTLIER) cc_final: 0.7600 (t80) REVERT: A 862 MET cc_start: 0.7442 (OUTLIER) cc_final: 0.6899 (pmm) REVERT: A 865 GLU cc_start: 0.8451 (mt-10) cc_final: 0.8074 (mt-10) REVERT: A 882 ASP cc_start: 0.7078 (t0) cc_final: 0.6756 (t70) REVERT: A 902 ASN cc_start: 0.6890 (m-40) cc_final: 0.6663 (m-40) REVERT: A 996 GLU cc_start: 0.8068 (tm-30) cc_final: 0.7640 (tm-30) REVERT: A 1156 GLN cc_start: 0.7540 (mt0) cc_final: 0.7268 (mt0) REVERT: A 1221 GLU cc_start: 0.7333 (tm-30) cc_final: 0.6610 (tm-30) REVERT: A 1299 ARG cc_start: 0.5704 (OUTLIER) cc_final: 0.5401 (tpt90) REVERT: A 1378 ARG cc_start: 0.5620 (mtm180) cc_final: 0.5032 (mtm180) REVERT: A 1479 LYS cc_start: 0.7090 (tppt) cc_final: 0.6511 (tppt) REVERT: A 1481 TRP cc_start: 0.4574 (m100) cc_final: 0.2353 (m100) REVERT: B 48 LYS cc_start: 0.7775 (ptpt) cc_final: 0.7296 (ptpt) REVERT: B 52 ASN cc_start: 0.8324 (m110) cc_final: 0.8078 (m-40) REVERT: B 137 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7632 (mm-30) REVERT: B 165 ARG cc_start: 0.7886 (ptp-110) cc_final: 0.7619 (ptm-80) REVERT: B 183 LYS cc_start: 0.8344 (mtmm) cc_final: 0.8086 (mtpt) REVERT: B 226 GLU cc_start: 0.7156 (tp30) cc_final: 0.6709 (tp30) REVERT: B 234 LYS cc_start: 0.7440 (pttm) cc_final: 0.7203 (pttm) REVERT: B 261 ASP cc_start: 0.7532 (t70) cc_final: 0.6941 (t0) REVERT: B 279 GLU cc_start: 0.7769 (mp0) cc_final: 0.7496 (mp0) REVERT: B 414 ASP cc_start: 0.7734 (t0) cc_final: 0.7383 (t0) REVERT: B 436 ILE cc_start: 0.8219 (mm) cc_final: 0.7730 (tt) REVERT: B 552 GLU cc_start: 0.6419 (OUTLIER) cc_final: 0.6008 (tm-30) REVERT: B 567 ARG cc_start: 0.7967 (ttm110) cc_final: 0.7212 (ttm110) REVERT: B 623 ASP cc_start: 0.7240 (t70) cc_final: 0.6724 (p0) REVERT: B 638 MET cc_start: 0.6740 (mmm) cc_final: 0.6342 (tpp) REVERT: B 715 MET cc_start: 0.8077 (OUTLIER) cc_final: 0.7715 (mmt) REVERT: B 729 LEU cc_start: 0.7569 (tp) cc_final: 0.7243 (tp) REVERT: B 820 ARG cc_start: 0.7992 (tmt-80) cc_final: 0.7644 (tpt170) REVERT: B 825 PHE cc_start: 0.8318 (OUTLIER) cc_final: 0.7203 (t80) REVERT: B 826 GLU cc_start: 0.7101 (tp30) cc_final: 0.6572 (tp30) REVERT: B 833 HIS cc_start: 0.8621 (t-170) cc_final: 0.8341 (t-170) REVERT: B 862 MET cc_start: 0.7787 (ptp) cc_final: 0.7444 (ptp) REVERT: B 882 ASP cc_start: 0.6876 (OUTLIER) cc_final: 0.6259 (t0) REVERT: B 963 ILE cc_start: 0.8323 (tp) cc_final: 0.8098 (tp) REVERT: B 972 LEU cc_start: 0.7949 (mm) cc_final: 0.7495 (mt) REVERT: B 1010 MET cc_start: 0.6915 (tpt) cc_final: 0.6685 (tpt) REVERT: B 1081 LEU cc_start: 0.8488 (mp) cc_final: 0.8212 (mp) REVERT: B 1099 MET cc_start: 0.8485 (tmm) cc_final: 0.8244 (tmm) REVERT: B 1186 GLU cc_start: 0.7216 (tp30) cc_final: 0.6251 (tm-30) REVERT: B 1221 GLU cc_start: 0.7687 (tm-30) cc_final: 0.6929 (tm-30) REVERT: B 1334 ARG cc_start: 0.6665 (mtm-85) cc_final: 0.6465 (mtm180) REVERT: B 1361 ASP cc_start: 0.7593 (t0) cc_final: 0.6903 (p0) REVERT: B 1385 ASP cc_start: 0.7660 (p0) cc_final: 0.7413 (p0) REVERT: B 1390 MET cc_start: 0.2642 (tpt) cc_final: 0.2300 (tpt) REVERT: B 1489 ASN cc_start: 0.6950 (t0) cc_final: 0.6513 (t0) REVERT: B 1525 MET cc_start: 0.6330 (mmp) cc_final: 0.5575 (mmt) REVERT: B 1533 MET cc_start: 0.5160 (OUTLIER) cc_final: 0.4547 (tpt) REVERT: C 15 ARG cc_start: 0.5912 (mtm-85) cc_final: 0.5162 (mtm-85) REVERT: C 90 MET cc_start: 0.5406 (mmp) cc_final: 0.5005 (mmp) REVERT: C 120 ASN cc_start: 0.6631 (t0) cc_final: 0.6238 (t0) REVERT: C 203 PHE cc_start: 0.6185 (m-80) cc_final: 0.5785 (m-80) REVERT: C 251 ARG cc_start: 0.8187 (mmm160) cc_final: 0.7880 (mmm-85) REVERT: D 43 ASP cc_start: 0.7951 (p0) cc_final: 0.7674 (p0) REVERT: D 53 GLN cc_start: 0.7504 (pp30) cc_final: 0.6850 (pp30) REVERT: D 85 GLN cc_start: 0.7647 (pm20) cc_final: 0.7438 (pm20) REVERT: D 90 MET cc_start: 0.5375 (mmp) cc_final: 0.5048 (mmp) REVERT: D 120 ASN cc_start: 0.6939 (t0) cc_final: 0.6470 (t0) REVERT: D 178 ASN cc_start: 0.7026 (t0) cc_final: 0.6506 (t0) REVERT: D 254 TRP cc_start: 0.7310 (m100) cc_final: 0.6770 (m100) REVERT: D 275 ARG cc_start: 0.7058 (mtt180) cc_final: 0.6497 (mmt180) REVERT: E 161 TYR cc_start: 0.6305 (t80) cc_final: 0.5769 (t80) REVERT: E 347 LYS cc_start: 0.8651 (mmpt) cc_final: 0.7929 (mmmt) REVERT: E 397 TYR cc_start: 0.5648 (m-80) cc_final: 0.5270 (m-80) REVERT: E 489 LEU cc_start: 0.7353 (mm) cc_final: 0.7107 (mm) REVERT: E 580 MET cc_start: 0.7090 (ppp) cc_final: 0.6787 (ppp) REVERT: E 644 LYS cc_start: 0.8059 (tppp) cc_final: 0.7754 (mmmt) REVERT: E 648 ILE cc_start: 0.7813 (tp) cc_final: 0.7506 (tp) REVERT: E 732 MET cc_start: 0.7791 (tmm) cc_final: 0.7018 (tmm) REVERT: E 770 GLN cc_start: 0.6830 (pm20) cc_final: 0.6592 (pm20) REVERT: E 786 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7474 (mm-30) REVERT: E 828 GLN cc_start: 0.7501 (mp-120) cc_final: 0.7065 (mm-40) REVERT: E 944 GLN cc_start: 0.7207 (tp40) cc_final: 0.6728 (tp40) REVERT: E 959 SER cc_start: 0.8899 (p) cc_final: 0.8571 (p) REVERT: E 972 MET cc_start: 0.7716 (mmt) cc_final: 0.7409 (mmt) REVERT: E 1013 PHE cc_start: 0.6566 (t80) cc_final: 0.6222 (t80) REVERT: E 1043 GLU cc_start: 0.7865 (mm-30) cc_final: 0.7258 (tt0) REVERT: E 1056 GLN cc_start: 0.7179 (pp30) cc_final: 0.6765 (pp30) REVERT: E 1081 SER cc_start: 0.8288 (t) cc_final: 0.8027 (m) REVERT: E 1156 ASP cc_start: 0.7393 (t0) cc_final: 0.7113 (t0) REVERT: E 1183 ASN cc_start: 0.7989 (p0) cc_final: 0.7724 (p0) REVERT: E 1253 LYS cc_start: 0.8684 (mppt) cc_final: 0.8211 (mmtp) REVERT: E 1276 GLU cc_start: 0.7843 (mp0) cc_final: 0.7382 (tp30) REVERT: E 1294 GLN cc_start: 0.8344 (pt0) cc_final: 0.8087 (pt0) REVERT: E 1316 GLN cc_start: 0.7773 (tp-100) cc_final: 0.6937 (tp-100) REVERT: E 1376 ASN cc_start: 0.7556 (OUTLIER) cc_final: 0.7079 (t0) REVERT: E 1378 GLN cc_start: 0.8552 (OUTLIER) cc_final: 0.7783 (pt0) REVERT: E 1390 LYS cc_start: 0.8529 (mmmm) cc_final: 0.7940 (tppp) REVERT: E 1405 TYR cc_start: 0.7132 (t80) cc_final: 0.6907 (t80) REVERT: E 1429 VAL cc_start: 0.8807 (m) cc_final: 0.8364 (m) REVERT: E 1433 MET cc_start: 0.7692 (ptp) cc_final: 0.7379 (ptp) REVERT: E 1446 GLU cc_start: 0.8332 (mm-30) cc_final: 0.7805 (mm-30) REVERT: E 1448 LEU cc_start: 0.8309 (OUTLIER) cc_final: 0.8018 (mt) REVERT: E 1462 GLU cc_start: 0.8311 (pm20) cc_final: 0.7973 (mp0) REVERT: E 1467 MET cc_start: 0.8467 (ptp) cc_final: 0.7902 (ptp) REVERT: E 1498 LYS cc_start: 0.8247 (ttpt) cc_final: 0.7856 (ttpp) REVERT: E 1500 PHE cc_start: 0.8089 (t80) cc_final: 0.7365 (t80) REVERT: E 1540 ARG cc_start: 0.8273 (mtt-85) cc_final: 0.7823 (mtt-85) REVERT: E 1555 GLU cc_start: 0.8315 (tm-30) cc_final: 0.7979 (tp30) REVERT: E 1556 GLU cc_start: 0.7884 (pp20) cc_final: 0.7656 (pp20) REVERT: E 1573 MET cc_start: 0.7222 (OUTLIER) cc_final: 0.6972 (tmm) REVERT: E 1620 LYS cc_start: 0.8958 (mmmm) cc_final: 0.8697 (mmmt) REVERT: E 1628 LYS cc_start: 0.8795 (mmmt) cc_final: 0.8550 (mmmt) REVERT: E 1660 TYR cc_start: 0.7784 (t80) cc_final: 0.6798 (t80) REVERT: E 1711 TYR cc_start: 0.8148 (m-80) cc_final: 0.7589 (m-80) REVERT: E 1759 TRP cc_start: 0.7468 (m100) cc_final: 0.6208 (m100) REVERT: E 1830 HIS cc_start: 0.7454 (t-90) cc_final: 0.6187 (t-90) REVERT: E 1832 ILE cc_start: 0.8477 (OUTLIER) cc_final: 0.8197 (mp) REVERT: E 1834 LEU cc_start: 0.8225 (mt) cc_final: 0.7806 (mt) REVERT: E 1850 TRP cc_start: 0.7283 (t-100) cc_final: 0.6970 (t-100) REVERT: E 1861 GLN cc_start: 0.8975 (mp10) cc_final: 0.8471 (mm-40) REVERT: E 1863 MET cc_start: 0.7785 (ppp) cc_final: 0.7491 (ppp) REVERT: E 1916 LEU cc_start: 0.8339 (mt) cc_final: 0.8104 (mt) REVERT: E 1936 GLU cc_start: 0.7444 (tm-30) cc_final: 0.6832 (tm-30) REVERT: E 1937 LYS cc_start: 0.8221 (pttp) cc_final: 0.7702 (pttm) REVERT: E 1959 MET cc_start: 0.7397 (tpp) cc_final: 0.7154 (tpp) REVERT: E 1966 GLN cc_start: 0.7793 (mp10) cc_final: 0.7263 (mp10) REVERT: E 1987 MET cc_start: 0.7479 (mmm) cc_final: 0.7040 (mmm) REVERT: E 2109 ARG cc_start: 0.7832 (ttm110) cc_final: 0.7545 (ttm110) REVERT: E 2128 LYS cc_start: 0.8119 (mtmm) cc_final: 0.7661 (mttp) REVERT: E 2141 GLN cc_start: 0.8004 (pp30) cc_final: 0.7584 (pp30) REVERT: E 2178 LEU cc_start: 0.7963 (mm) cc_final: 0.7451 (mm) REVERT: E 2289 ARG cc_start: 0.7613 (mpp80) cc_final: 0.7332 (mpp80) REVERT: E 2323 MET cc_start: 0.7057 (pmm) cc_final: 0.5854 (pmm) REVERT: E 2328 MET cc_start: 0.7288 (ptp) cc_final: 0.7002 (ptp) REVERT: E 2344 VAL cc_start: 0.8491 (p) cc_final: 0.8173 (m) REVERT: E 2345 MET cc_start: 0.8603 (tpt) cc_final: 0.8228 (tpt) REVERT: E 2350 ASP cc_start: 0.7417 (m-30) cc_final: 0.7036 (m-30) REVERT: E 2356 MET cc_start: 0.7587 (tmm) cc_final: 0.7269 (tmm) REVERT: E 2427 LYS cc_start: 0.8763 (pttm) cc_final: 0.8339 (ptmm) REVERT: F 347 LYS cc_start: 0.8771 (mmpt) cc_final: 0.7846 (mmmt) REVERT: F 444 ARG cc_start: 0.6938 (tmt-80) cc_final: 0.6508 (tmt-80) REVERT: F 454 ARG cc_start: 0.8273 (tpp-160) cc_final: 0.7925 (tpp-160) REVERT: F 460 ASP cc_start: 0.8241 (t0) cc_final: 0.7804 (t0) REVERT: F 499 GLU cc_start: 0.8062 (tm-30) cc_final: 0.7682 (pt0) REVERT: F 580 MET cc_start: 0.6518 (ppp) cc_final: 0.6108 (ppp) REVERT: F 596 LEU cc_start: 0.7441 (mt) cc_final: 0.7084 (mt) REVERT: F 628 LYS cc_start: 0.7400 (ptpp) cc_final: 0.7138 (ptpp) REVERT: F 656 GLU cc_start: 0.7168 (pm20) cc_final: 0.6759 (pm20) REVERT: F 732 MET cc_start: 0.6805 (tmm) cc_final: 0.6438 (tmm) REVERT: F 803 MET cc_start: 0.6998 (tpt) cc_final: 0.6256 (tpp) REVERT: F 864 ARG cc_start: 0.8037 (mtm-85) cc_final: 0.7270 (mtm-85) REVERT: F 868 ARG cc_start: 0.7540 (mpt180) cc_final: 0.7072 (mmt90) REVERT: F 879 TYR cc_start: 0.6467 (t80) cc_final: 0.6149 (t80) REVERT: F 972 MET cc_start: 0.8144 (mmt) cc_final: 0.7918 (mmt) REVERT: F 1006 TYR cc_start: 0.7149 (OUTLIER) cc_final: 0.6640 (m-10) REVERT: F 1011 GLU cc_start: 0.6427 (OUTLIER) cc_final: 0.6156 (mp0) REVERT: F 1013 PHE cc_start: 0.6654 (t80) cc_final: 0.6320 (t80) REVERT: F 1026 ILE cc_start: 0.7384 (mm) cc_final: 0.7139 (tp) REVERT: F 1056 GLN cc_start: 0.6948 (pp30) cc_final: 0.6491 (pp30) REVERT: F 1113 ASN cc_start: 0.8192 (t0) cc_final: 0.7871 (t0) REVERT: F 1118 GLU cc_start: 0.6129 (OUTLIER) cc_final: 0.5701 (tp30) REVERT: F 1120 SER cc_start: 0.8011 (m) cc_final: 0.7606 (t) REVERT: F 1137 GLU cc_start: 0.7697 (tp30) cc_final: 0.7483 (tp30) REVERT: F 1152 GLN cc_start: 0.7840 (tp40) cc_final: 0.7255 (tm-30) REVERT: F 1187 ASN cc_start: 0.8212 (p0) cc_final: 0.7966 (p0) REVERT: F 1253 LYS cc_start: 0.8658 (mppt) cc_final: 0.8062 (mmtp) REVERT: F 1259 CYS cc_start: 0.7944 (m) cc_final: 0.7692 (m) REVERT: F 1321 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.7984 (tp) REVERT: F 1326 GLU cc_start: 0.7430 (tm-30) cc_final: 0.7074 (tm-30) REVERT: F 1355 TYR cc_start: 0.7414 (m-80) cc_final: 0.7066 (m-80) REVERT: F 1380 HIS cc_start: 0.7717 (m-70) cc_final: 0.7455 (m-70) REVERT: F 1430 GLU cc_start: 0.8671 (mp0) cc_final: 0.8364 (mp0) REVERT: F 1432 MET cc_start: 0.7995 (mpp) cc_final: 0.7384 (mpp) REVERT: F 1462 GLU cc_start: 0.8374 (pm20) cc_final: 0.7955 (pm20) REVERT: F 1487 TYR cc_start: 0.8082 (m-80) cc_final: 0.7613 (m-80) REVERT: F 1500 PHE cc_start: 0.8183 (t80) cc_final: 0.7297 (t80) REVERT: F 1523 ARG cc_start: 0.7775 (mmt-90) cc_final: 0.7441 (mmt180) REVERT: F 1542 TYR cc_start: 0.7941 (t80) cc_final: 0.7296 (t80) REVERT: F 1574 ARG cc_start: 0.7810 (mpp-170) cc_final: 0.7413 (mpp-170) REVERT: F 1578 ASN cc_start: 0.7889 (m-40) cc_final: 0.7538 (m-40) REVERT: F 1584 CYS cc_start: 0.7852 (m) cc_final: 0.7508 (t) REVERT: F 1589 ASP cc_start: 0.8179 (p0) cc_final: 0.7449 (p0) REVERT: F 1592 GLN cc_start: 0.8023 (pp30) cc_final: 0.7487 (pp30) REVERT: F 1620 LYS cc_start: 0.9163 (mmmt) cc_final: 0.8962 (mmmm) REVERT: F 1711 TYR cc_start: 0.8208 (m-80) cc_final: 0.7747 (m-80) REVERT: F 1722 GLN cc_start: 0.8270 (mp10) cc_final: 0.7935 (pm20) REVERT: F 1739 ASP cc_start: 0.7937 (m-30) cc_final: 0.7685 (m-30) REVERT: F 1766 ASN cc_start: 0.8135 (m-40) cc_final: 0.7697 (m110) REVERT: F 1832 ILE cc_start: 0.8350 (OUTLIER) cc_final: 0.8129 (mp) REVERT: F 1850 TRP cc_start: 0.7196 (t-100) cc_final: 0.6965 (t-100) REVERT: F 1863 MET cc_start: 0.7723 (ppp) cc_final: 0.7235 (ppp) REVERT: F 1877 GLU cc_start: 0.7631 (mp0) cc_final: 0.7337 (mp0) REVERT: F 1935 ILE cc_start: 0.8579 (OUTLIER) cc_final: 0.8378 (mp) REVERT: F 1937 LYS cc_start: 0.8446 (mtmt) cc_final: 0.8067 (tmmt) REVERT: F 1954 HIS cc_start: 0.8409 (t70) cc_final: 0.8088 (t70) REVERT: F 1955 GLU cc_start: 0.7348 (tp30) cc_final: 0.6965 (tp30) REVERT: F 1959 MET cc_start: 0.7406 (OUTLIER) cc_final: 0.7121 (mpp) REVERT: F 1963 TRP cc_start: 0.6874 (m100) cc_final: 0.6494 (m100) REVERT: F 1966 GLN cc_start: 0.7680 (pp30) cc_final: 0.7291 (pp30) REVERT: F 1997 MET cc_start: 0.7867 (mmm) cc_final: 0.7538 (mmm) REVERT: F 2024 TRP cc_start: 0.6702 (m-90) cc_final: 0.6344 (m-90) REVERT: F 2112 LYS cc_start: 0.8113 (tttm) cc_final: 0.7740 (tttp) REVERT: F 2151 GLN cc_start: 0.8201 (pp30) cc_final: 0.7761 (pp30) REVERT: F 2156 CYS cc_start: 0.6737 (m) cc_final: 0.6462 (m) REVERT: F 2178 LEU cc_start: 0.7313 (mm) cc_final: 0.7008 (mm) REVERT: F 2185 ASP cc_start: 0.7133 (p0) cc_final: 0.6788 (p0) REVERT: F 2217 ASP cc_start: 0.7882 (p0) cc_final: 0.7534 (p0) REVERT: F 2249 ARG cc_start: 0.7365 (OUTLIER) cc_final: 0.7128 (ptt90) REVERT: F 2263 ARG cc_start: 0.7359 (mtt180) cc_final: 0.7019 (mtm180) REVERT: F 2303 PHE cc_start: 0.7230 (m-80) cc_final: 0.6989 (m-80) REVERT: F 2304 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7596 (tp30) REVERT: F 2342 GLU cc_start: 0.7071 (OUTLIER) cc_final: 0.6831 (pm20) REVERT: F 2351 ASN cc_start: 0.7336 (t160) cc_final: 0.6955 (t0) REVERT: F 2364 PHE cc_start: 0.6763 (m-80) cc_final: 0.6371 (m-80) REVERT: F 2461 GLU cc_start: 0.7494 (tp30) cc_final: 0.7142 (tp30) REVERT: F 2462 ASN cc_start: 0.7031 (m-40) cc_final: 0.6637 (t0) REVERT: G 57 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7665 (mt-10) REVERT: G 80 GLN cc_start: 0.6336 (mp10) cc_final: 0.6085 (mm-40) REVERT: G 135 GLN cc_start: 0.6251 (mm-40) cc_final: 0.6013 (mm-40) REVERT: G 154 GLU cc_start: 0.7483 (tp30) cc_final: 0.7248 (tp30) REVERT: G 171 ARG cc_start: 0.5722 (ttm-80) cc_final: 0.5510 (ttt-90) REVERT: G 206 TYR cc_start: 0.7355 (m-80) cc_final: 0.7071 (m-80) REVERT: G 291 CYS cc_start: 0.8322 (m) cc_final: 0.7932 (m) REVERT: G 344 LEU cc_start: 0.7418 (mt) cc_final: 0.6889 (mt) REVERT: G 638 MET cc_start: 0.6757 (mmp) cc_final: 0.5880 (mmp) REVERT: G 747 ILE cc_start: 0.7939 (tp) cc_final: 0.7655 (tp) REVERT: G 788 LYS cc_start: 0.8268 (tmtt) cc_final: 0.7950 (tptp) REVERT: G 816 GLU cc_start: 0.7155 (tp30) cc_final: 0.6695 (tp30) REVERT: G 827 GLU cc_start: 0.7047 (mt-10) cc_final: 0.6744 (mt-10) REVERT: G 835 GLN cc_start: 0.7552 (tm-30) cc_final: 0.7233 (tm-30) REVERT: G 865 GLU cc_start: 0.6386 (pm20) cc_final: 0.6145 (pm20) REVERT: G 869 ARG cc_start: 0.7736 (mtm110) cc_final: 0.7236 (mtm110) REVERT: G 918 HIS cc_start: 0.6537 (OUTLIER) cc_final: 0.6205 (t70) REVERT: G 991 ASP cc_start: 0.6953 (t0) cc_final: 0.6719 (t70) REVERT: G 1146 ASP cc_start: 0.7110 (OUTLIER) cc_final: 0.5733 (m-30) REVERT: G 1150 GLU cc_start: 0.6077 (OUTLIER) cc_final: 0.5440 (pm20) REVERT: G 1215 MET cc_start: 0.6677 (OUTLIER) cc_final: 0.6405 (ttm) REVERT: G 1220 PHE cc_start: 0.7994 (OUTLIER) cc_final: 0.7274 (t80) REVERT: G 1221 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7483 (mm-30) REVERT: G 1343 VAL cc_start: 0.7954 (t) cc_final: 0.7702 (p) REVERT: G 1426 VAL cc_start: 0.7988 (m) cc_final: 0.7784 (p) REVERT: H 927 MET cc_start: 0.7378 (ptp) cc_final: 0.6966 (ptp) REVERT: H 931 ASN cc_start: 0.7806 (p0) cc_final: 0.7187 (p0) REVERT: H 932 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7816 (p0) REVERT: H 935 LEU cc_start: 0.5426 (mt) cc_final: 0.5114 (mt) REVERT: H 947 MET cc_start: 0.8066 (mpp) cc_final: 0.7723 (mpp) REVERT: H 982 PHE cc_start: 0.7264 (t80) cc_final: 0.7001 (t80) REVERT: H 991 ILE cc_start: 0.7925 (mt) cc_final: 0.7668 (mt) REVERT: H 998 ILE cc_start: 0.8439 (OUTLIER) cc_final: 0.7473 (tt) REVERT: H 1005 ILE cc_start: 0.7706 (mt) cc_final: 0.7475 (mt) REVERT: H 1013 PHE cc_start: 0.6688 (m-80) cc_final: 0.6223 (m-80) REVERT: H 1038 LYS cc_start: 0.7993 (tptt) cc_final: 0.7761 (tptm) REVERT: H 1048 PHE cc_start: 0.6844 (m-10) cc_final: 0.5975 (m-10) REVERT: H 1091 MET cc_start: 0.8125 (ptm) cc_final: 0.7787 (ptm) REVERT: H 1114 ILE cc_start: 0.7891 (pt) cc_final: 0.7636 (mm) REVERT: H 1131 LEU cc_start: 0.8013 (mm) cc_final: 0.7718 (mm) REVERT: H 1143 MET cc_start: 0.7884 (ptt) cc_final: 0.7108 (ptp) REVERT: H 1245 ARG cc_start: 0.7353 (OUTLIER) cc_final: 0.6814 (pmt-80) REVERT: H 1261 ARG cc_start: 0.8565 (ptp-110) cc_final: 0.7989 (ptp90) REVERT: H 1270 TYR cc_start: 0.7628 (t80) cc_final: 0.7255 (t80) REVERT: H 1351 LYS cc_start: 0.6791 (mttm) cc_final: 0.6462 (mtpt) REVERT: H 1717 ARG cc_start: 0.7242 (ptp90) cc_final: 0.6857 (tmm-80) REVERT: H 1917 MET cc_start: 0.7818 (OUTLIER) cc_final: 0.7518 (pmm) REVERT: H 1938 MET cc_start: 0.6930 (tpt) cc_final: 0.6701 (mmm) REVERT: H 1957 ILE cc_start: 0.7724 (OUTLIER) cc_final: 0.7454 (mp) REVERT: H 1958 ARG cc_start: 0.7904 (mmt-90) cc_final: 0.7688 (mmp80) REVERT: H 1978 PHE cc_start: 0.8168 (t80) cc_final: 0.7861 (t80) REVERT: H 1997 MET cc_start: 0.3804 (pmm) cc_final: 0.2474 (ppp) REVERT: H 2023 GLU cc_start: 0.7146 (pp20) cc_final: 0.6934 (pp20) REVERT: H 2032 LYS cc_start: 0.8607 (tppt) cc_final: 0.7991 (mmtm) REVERT: H 2107 LYS cc_start: 0.8285 (tmmt) cc_final: 0.7706 (tmmt) REVERT: H 2183 ASN cc_start: 0.7216 (t0) cc_final: 0.6736 (t0) REVERT: H 2222 LEU cc_start: 0.8567 (pt) cc_final: 0.8312 (tt) REVERT: H 2224 LYS cc_start: 0.7990 (mtmt) cc_final: 0.7547 (mtmt) REVERT: H 2228 PHE cc_start: 0.8369 (t80) cc_final: 0.7962 (t80) REVERT: H 2254 TRP cc_start: 0.7847 (t60) cc_final: 0.7629 (t60) REVERT: H 2261 TYR cc_start: 0.7789 (t80) cc_final: 0.7348 (t80) REVERT: H 2268 MET cc_start: 0.7603 (tpt) cc_final: 0.6156 (tpt) REVERT: H 2289 ARG cc_start: 0.7698 (ttm110) cc_final: 0.7365 (ttm110) REVERT: H 2296 HIS cc_start: 0.7313 (m90) cc_final: 0.6809 (m-70) REVERT: H 2311 LYS cc_start: 0.8076 (ptpt) cc_final: 0.7397 (ptpt) REVERT: H 2312 PHE cc_start: 0.6618 (m-80) cc_final: 0.6026 (m-80) REVERT: H 2352 LYS cc_start: 0.5517 (mmmt) cc_final: 0.5098 (mmtt) REVERT: H 2423 MET cc_start: 0.7242 (tmm) cc_final: 0.6720 (tmm) REVERT: H 2424 LEU cc_start: 0.7883 (OUTLIER) cc_final: 0.7421 (pp) REVERT: I 90 MET cc_start: 0.7850 (mmp) cc_final: 0.7412 (mmp) REVERT: I 96 ASP cc_start: 0.7124 (p0) cc_final: 0.6919 (p0) REVERT: J 45 LYS cc_start: 0.8445 (tmtt) cc_final: 0.7994 (tppt) REVERT: J 57 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7660 (mt-10) REVERT: J 181 VAL cc_start: 0.8418 (OUTLIER) cc_final: 0.8215 (p) REVERT: J 312 LYS cc_start: 0.8117 (tptt) cc_final: 0.7469 (tptt) REVERT: J 421 MET cc_start: 0.7524 (tpp) cc_final: 0.7183 (tpp) REVERT: J 533 ASN cc_start: 0.7653 (m-40) cc_final: 0.7008 (m-40) REVERT: J 561 LEU cc_start: 0.7545 (tp) cc_final: 0.7185 (tp) REVERT: J 580 LEU cc_start: 0.8432 (mp) cc_final: 0.8116 (mm) REVERT: J 638 MET cc_start: 0.6571 (mmp) cc_final: 0.5762 (mmp) REVERT: J 792 ASP cc_start: 0.6067 (p0) cc_final: 0.5836 (p0) REVERT: J 816 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6642 (mm-30) REVERT: J 826 GLU cc_start: 0.7997 (tp30) cc_final: 0.7276 (tp30) REVERT: J 827 GLU cc_start: 0.6814 (mt-10) cc_final: 0.6541 (mt-10) REVERT: J 829 TYR cc_start: 0.7726 (t80) cc_final: 0.7307 (t80) REVERT: J 901 ILE cc_start: 0.8651 (mt) cc_final: 0.8367 (mm) REVERT: J 937 GLU cc_start: 0.6867 (mt-10) cc_final: 0.6591 (mt-10) REVERT: J 1106 LYS cc_start: 0.5779 (OUTLIER) cc_final: 0.4364 (mmpt) REVERT: J 1186 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.7065 (pm20) REVERT: J 1219 GLN cc_start: 0.7880 (pp30) cc_final: 0.7646 (pp30) REVERT: J 1268 SER cc_start: 0.8242 (t) cc_final: 0.7942 (m) REVERT: J 1321 ARG cc_start: 0.7748 (ptm-80) cc_final: 0.6909 (ttt-90) REVERT: J 1380 TYR cc_start: 0.6867 (m-80) cc_final: 0.6401 (m-80) REVERT: J 1525 MET cc_start: 0.4767 (ppp) cc_final: 0.4088 (ppp) REVERT: K 914 ASN cc_start: 0.8190 (p0) cc_final: 0.7845 (t0) REVERT: K 952 ASN cc_start: 0.8414 (m-40) cc_final: 0.8062 (m-40) REVERT: K 960 PHE cc_start: 0.7450 (m-80) cc_final: 0.7010 (m-80) REVERT: K 964 ILE cc_start: 0.8165 (pt) cc_final: 0.7289 (mt) REVERT: K 990 LEU cc_start: 0.7620 (tt) cc_final: 0.7238 (pp) REVERT: K 991 ILE cc_start: 0.7982 (mt) cc_final: 0.7344 (mt) REVERT: K 1038 LYS cc_start: 0.8022 (tptt) cc_final: 0.7653 (tptm) REVERT: K 1043 GLU cc_start: 0.7739 (mp0) cc_final: 0.7131 (mp0) REVERT: K 1048 PHE cc_start: 0.6548 (m-10) cc_final: 0.6030 (m-10) REVERT: K 1085 MET cc_start: 0.7901 (mmp) cc_final: 0.7574 (mmm) REVERT: K 1091 MET cc_start: 0.8255 (ptt) cc_final: 0.7746 (ptt) REVERT: K 1125 GLN cc_start: 0.7249 (pp30) cc_final: 0.6972 (pp30) REVERT: K 1127 LEU cc_start: 0.8455 (mt) cc_final: 0.8020 (pp) REVERT: K 1183 ASN cc_start: 0.8264 (t0) cc_final: 0.7797 (m-40) REVERT: K 1245 ARG cc_start: 0.7815 (OUTLIER) cc_final: 0.7164 (pmt-80) REVERT: K 1246 ARG cc_start: 0.8053 (mtp85) cc_final: 0.7189 (mtp-110) REVERT: K 1286 TRP cc_start: 0.8373 (t60) cc_final: 0.8143 (t60) REVERT: K 1325 MET cc_start: 0.7768 (ppp) cc_final: 0.7562 (ppp) REVERT: K 1842 ASP cc_start: 0.8262 (m-30) cc_final: 0.8055 (m-30) REVERT: K 1867 PHE cc_start: 0.7214 (m-10) cc_final: 0.6983 (m-10) REVERT: K 1917 MET cc_start: 0.7833 (pmm) cc_final: 0.7526 (pmm) REVERT: K 1967 TRP cc_start: 0.6811 (m-90) cc_final: 0.6387 (m-90) REVERT: K 2050 LYS cc_start: 0.8153 (pttp) cc_final: 0.7618 (ptpp) REVERT: K 2141 GLN cc_start: 0.7808 (pm20) cc_final: 0.7552 (mp10) REVERT: K 2192 ARG cc_start: 0.7713 (tpm170) cc_final: 0.7191 (tpm170) REVERT: K 2209 MET cc_start: 0.7899 (tmm) cc_final: 0.7171 (tmm) REVERT: K 2210 LEU cc_start: 0.7968 (pp) cc_final: 0.7202 (pp) REVERT: K 2216 TYR cc_start: 0.6849 (t80) cc_final: 0.6497 (t80) REVERT: K 2246 LEU cc_start: 0.7753 (mt) cc_final: 0.7432 (pp) REVERT: K 2261 TYR cc_start: 0.7407 (t80) cc_final: 0.6929 (t80) REVERT: K 2268 MET cc_start: 0.8192 (tpt) cc_final: 0.7976 (tpt) REVERT: K 2314 GLU cc_start: 0.6346 (pt0) cc_final: 0.5641 (pt0) REVERT: K 2452 LYS cc_start: 0.8465 (tttt) cc_final: 0.8242 (ttmt) REVERT: L 12 HIS cc_start: 0.7276 (t70) cc_final: 0.6282 (t-90) REVERT: L 88 ARG cc_start: 0.6820 (mmm160) cc_final: 0.6253 (mmp80) REVERT: L 135 ASP cc_start: 0.4343 (t0) cc_final: 0.3470 (t70) REVERT: L 215 LEU cc_start: 0.7724 (tp) cc_final: 0.7235 (pt) REVERT: L 228 ASP cc_start: 0.7585 (m-30) cc_final: 0.7240 (m-30) outliers start: 242 outliers final: 187 residues processed: 2407 average time/residue: 0.9419 time to fit residues: 3891.5575 Evaluate side-chains 2502 residues out of total 11570 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 2277 time to evaluate : 7.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 72 ASP Chi-restraints excluded: chain A residue 116 LEU Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 ARG Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 203 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 275 LEU Chi-restraints excluded: chain A residue 280 LEU Chi-restraints excluded: chain A residue 302 MET Chi-restraints excluded: chain A residue 306 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 558 LEU Chi-restraints excluded: chain A residue 575 SER Chi-restraints excluded: chain A residue 612 LEU Chi-restraints excluded: chain A residue 825 PHE Chi-restraints excluded: chain A residue 862 MET Chi-restraints excluded: chain A residue 872 GLN Chi-restraints excluded: chain A residue 880 VAL Chi-restraints excluded: chain A residue 997 LEU Chi-restraints excluded: chain A residue 1141 ASN Chi-restraints excluded: chain A residue 1159 LYS Chi-restraints excluded: chain A residue 1174 LEU Chi-restraints excluded: chain A residue 1299 ARG Chi-restraints excluded: chain A residue 1345 VAL Chi-restraints excluded: chain A residue 1391 ILE Chi-restraints excluded: chain B residue 44 ASP Chi-restraints excluded: chain B residue 60 GLN Chi-restraints excluded: chain B residue 72 ASP Chi-restraints excluded: chain B residue 84 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 203 VAL Chi-restraints excluded: chain B residue 209 GLN Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 280 LEU Chi-restraints excluded: chain B residue 302 MET Chi-restraints excluded: chain B residue 440 LEU Chi-restraints excluded: chain B residue 531 GLU Chi-restraints excluded: chain B residue 539 LEU Chi-restraints excluded: chain B residue 546 ASN Chi-restraints excluded: chain B residue 552 GLU Chi-restraints excluded: chain B residue 612 LEU Chi-restraints excluded: chain B residue 715 MET Chi-restraints excluded: chain B residue 724 VAL Chi-restraints excluded: chain B residue 744 CYS Chi-restraints excluded: chain B residue 825 PHE Chi-restraints excluded: chain B residue 837 GLN Chi-restraints excluded: chain B residue 865 GLU Chi-restraints excluded: chain B residue 872 GLN Chi-restraints excluded: chain B residue 880 VAL Chi-restraints excluded: chain B residue 882 ASP Chi-restraints excluded: chain B residue 974 LEU Chi-restraints excluded: chain B residue 1141 ASN Chi-restraints excluded: chain B residue 1143 SER Chi-restraints excluded: chain B residue 1174 LEU Chi-restraints excluded: chain B residue 1213 LYS Chi-restraints excluded: chain B residue 1481 TRP Chi-restraints excluded: chain B residue 1533 MET Chi-restraints excluded: chain C residue 82 SER Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 122 VAL Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 265 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 34 GLN Chi-restraints excluded: chain D residue 274 VAL Chi-restraints excluded: chain D residue 284 ILE Chi-restraints excluded: chain E residue 87 ASN Chi-restraints excluded: chain E residue 189 VAL Chi-restraints excluded: chain E residue 414 LYS Chi-restraints excluded: chain E residue 480 LEU Chi-restraints excluded: chain E residue 656 GLU Chi-restraints excluded: chain E residue 657 ILE Chi-restraints excluded: chain E residue 659 LEU Chi-restraints excluded: chain E residue 700 ILE Chi-restraints excluded: chain E residue 809 THR Chi-restraints excluded: chain E residue 836 VAL Chi-restraints excluded: chain E residue 940 THR Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1026 ILE Chi-restraints excluded: chain E residue 1030 SER Chi-restraints excluded: chain E residue 1041 VAL Chi-restraints excluded: chain E residue 1045 LEU Chi-restraints excluded: chain E residue 1151 LEU Chi-restraints excluded: chain E residue 1186 LEU Chi-restraints excluded: chain E residue 1306 SER Chi-restraints excluded: chain E residue 1317 MET Chi-restraints excluded: chain E residue 1361 LEU Chi-restraints excluded: chain E residue 1376 ASN Chi-restraints excluded: chain E residue 1378 GLN Chi-restraints excluded: chain E residue 1404 TRP Chi-restraints excluded: chain E residue 1420 GLU Chi-restraints excluded: chain E residue 1432 MET Chi-restraints excluded: chain E residue 1448 LEU Chi-restraints excluded: chain E residue 1573 MET Chi-restraints excluded: chain E residue 1588 ILE Chi-restraints excluded: chain E residue 1601 VAL Chi-restraints excluded: chain E residue 1623 ARG Chi-restraints excluded: chain E residue 1724 GLU Chi-restraints excluded: chain E residue 1832 ILE Chi-restraints excluded: chain E residue 1913 VAL Chi-restraints excluded: chain E residue 1917 MET Chi-restraints excluded: chain E residue 2113 PHE Chi-restraints excluded: chain E residue 2126 VAL Chi-restraints excluded: chain E residue 2140 MET Chi-restraints excluded: chain E residue 2209 MET Chi-restraints excluded: chain E residue 2360 GLU Chi-restraints excluded: chain E residue 2450 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain F residue 190 MET Chi-restraints excluded: chain F residue 215 GLU Chi-restraints excluded: chain F residue 480 LEU Chi-restraints excluded: chain F residue 547 GLU Chi-restraints excluded: chain F residue 622 ILE Chi-restraints excluded: chain F residue 659 LEU Chi-restraints excluded: chain F residue 683 PHE Chi-restraints excluded: chain F residue 811 GLN Chi-restraints excluded: chain F residue 847 LEU Chi-restraints excluded: chain F residue 932 ASP Chi-restraints excluded: chain F residue 940 THR Chi-restraints excluded: chain F residue 955 LEU Chi-restraints excluded: chain F residue 1006 TYR Chi-restraints excluded: chain F residue 1011 GLU Chi-restraints excluded: chain F residue 1118 GLU Chi-restraints excluded: chain F residue 1150 LEU Chi-restraints excluded: chain F residue 1151 LEU Chi-restraints excluded: chain F residue 1186 LEU Chi-restraints excluded: chain F residue 1223 ASN Chi-restraints excluded: chain F residue 1321 LEU Chi-restraints excluded: chain F residue 1339 LEU Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1439 LEU Chi-restraints excluded: chain F residue 1448 LEU Chi-restraints excluded: chain F residue 1467 MET Chi-restraints excluded: chain F residue 1482 ASP Chi-restraints excluded: chain F residue 1499 GLU Chi-restraints excluded: chain F residue 1546 VAL Chi-restraints excluded: chain F residue 1554 LEU Chi-restraints excluded: chain F residue 1832 ILE Chi-restraints excluded: chain F residue 1883 ILE Chi-restraints excluded: chain F residue 1892 ILE Chi-restraints excluded: chain F residue 1935 ILE Chi-restraints excluded: chain F residue 1959 MET Chi-restraints excluded: chain F residue 2005 LEU Chi-restraints excluded: chain F residue 2011 GLN Chi-restraints excluded: chain F residue 2028 TYR Chi-restraints excluded: chain F residue 2033 ASP Chi-restraints excluded: chain F residue 2065 HIS Chi-restraints excluded: chain F residue 2127 LEU Chi-restraints excluded: chain F residue 2140 MET Chi-restraints excluded: chain F residue 2249 ARG Chi-restraints excluded: chain F residue 2304 GLU Chi-restraints excluded: chain F residue 2333 ILE Chi-restraints excluded: chain F residue 2342 GLU Chi-restraints excluded: chain F residue 2360 GLU Chi-restraints excluded: chain F residue 2372 PHE Chi-restraints excluded: chain F residue 2450 VAL Chi-restraints excluded: chain G residue 76 MET Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain G residue 229 LEU Chi-restraints excluded: chain G residue 280 LEU Chi-restraints excluded: chain G residue 414 ASP Chi-restraints excluded: chain G residue 591 ILE Chi-restraints excluded: chain G residue 918 HIS Chi-restraints excluded: chain G residue 925 ASN Chi-restraints excluded: chain G residue 986 SER Chi-restraints excluded: chain G residue 1146 ASP Chi-restraints excluded: chain G residue 1150 GLU Chi-restraints excluded: chain G residue 1215 MET Chi-restraints excluded: chain G residue 1220 PHE Chi-restraints excluded: chain G residue 1238 TRP Chi-restraints excluded: chain G residue 1240 LYS Chi-restraints excluded: chain G residue 1267 ASP Chi-restraints excluded: chain G residue 1290 ASP Chi-restraints excluded: chain G residue 1341 GLU Chi-restraints excluded: chain H residue 906 LEU Chi-restraints excluded: chain H residue 932 ASP Chi-restraints excluded: chain H residue 998 ILE Chi-restraints excluded: chain H residue 1071 VAL Chi-restraints excluded: chain H residue 1094 TYR Chi-restraints excluded: chain H residue 1118 GLU Chi-restraints excluded: chain H residue 1149 LEU Chi-restraints excluded: chain H residue 1245 ARG Chi-restraints excluded: chain H residue 1757 LYS Chi-restraints excluded: chain H residue 1917 MET Chi-restraints excluded: chain H residue 1957 ILE Chi-restraints excluded: chain H residue 2024 TRP Chi-restraints excluded: chain H residue 2263 ARG Chi-restraints excluded: chain H residue 2342 GLU Chi-restraints excluded: chain H residue 2424 LEU Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 181 VAL Chi-restraints excluded: chain J residue 388 LEU Chi-restraints excluded: chain J residue 405 HIS Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 603 SER Chi-restraints excluded: chain J residue 611 ILE Chi-restraints excluded: chain J residue 785 ILE Chi-restraints excluded: chain J residue 865 GLU Chi-restraints excluded: chain J residue 880 VAL Chi-restraints excluded: chain J residue 905 SER Chi-restraints excluded: chain J residue 918 HIS Chi-restraints excluded: chain J residue 972 LEU Chi-restraints excluded: chain J residue 986 SER Chi-restraints excluded: chain J residue 1106 LYS Chi-restraints excluded: chain J residue 1186 GLU Chi-restraints excluded: chain J residue 1220 PHE Chi-restraints excluded: chain J residue 1222 ASP Chi-restraints excluded: chain J residue 1267 ASP Chi-restraints excluded: chain J residue 1290 ASP Chi-restraints excluded: chain J residue 1389 SER Chi-restraints excluded: chain J residue 1461 CYS Chi-restraints excluded: chain K residue 932 ASP Chi-restraints excluded: chain K residue 961 LEU Chi-restraints excluded: chain K residue 1087 ILE Chi-restraints excluded: chain K residue 1118 GLU Chi-restraints excluded: chain K residue 1131 LEU Chi-restraints excluded: chain K residue 1145 THR Chi-restraints excluded: chain K residue 1245 ARG Chi-restraints excluded: chain K residue 1768 GLU Chi-restraints excluded: chain K residue 1987 MET Chi-restraints excluded: chain K residue 2150 LEU Chi-restraints excluded: chain L residue 266 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1278 random chunks: chunk 621 optimal weight: 0.8980 chunk 805 optimal weight: 0.0060 chunk 1080 optimal weight: 3.9990 chunk 310 optimal weight: 20.0000 chunk 934 optimal weight: 9.9990 chunk 149 optimal weight: 0.7980 chunk 281 optimal weight: 8.9990 chunk 1015 optimal weight: 3.9990 chunk 424 optimal weight: 7.9990 chunk 1042 optimal weight: 2.9990 chunk 128 optimal weight: 2.9990 overall best weight: 1.5400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 209 GLN ** A 260 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 822 GLN ** A 823 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 889 GLN ** A1000 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 813 GLN ** B1530 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 828 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1294 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1722 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1761 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2064 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2238 GLN ** F1076 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1376 ASN F1766 ASN F1861 GLN ** F1928 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1948 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2054 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F2130 HIS ** F2165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F2296 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F2462 ASN G 405 HIS G 419 HIS ** G 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1319 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 951 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2147 ASN ** H2223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 731 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 773 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 823 GLN ** J1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1056 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1378 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 221 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4354 r_free = 0.4354 target = 0.182579 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.144062 restraints weight = 214991.821| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3883 r_free = 0.3883 target = 0.148379 restraints weight = 107845.778| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.151128 restraints weight = 65041.083| |-----------------------------------------------------------------------------| r_work (final): 0.3886 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6773 moved from start: 0.2270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 104909 Z= 0.226 Angle : 0.722 15.377 142269 Z= 0.353 Chirality : 0.044 0.250 16203 Planarity : 0.004 0.060 18059 Dihedral : 4.669 59.762 13744 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 15.28 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.68 % Favored : 93.29 % Rotamer: Outliers : 2.21 % Allowed : 21.14 % Favored : 76.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -0.42 (0.08), residues: 12688 helix: 0.82 (0.07), residues: 6694 sheet: -0.39 (0.15), residues: 1243 loop : -1.85 (0.09), residues: 4751 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP F1662 HIS 0.016 0.001 HIS G1465 PHE 0.053 0.001 PHE K1157 TYR 0.039 0.001 TYR E1655 ARG 0.009 0.000 ARG L 88 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 47715.11 seconds wall clock time: 826 minutes 44.99 seconds (49604.99 seconds total)