Starting phenix.real_space_refine on Sun Mar 17 04:29:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/03_2024/8iyk_35824_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/03_2024/8iyk_35824.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.95 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/03_2024/8iyk_35824.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/03_2024/8iyk_35824.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/03_2024/8iyk_35824_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyk_35824/03_2024/8iyk_35824_updated.pdb" } resolution = 2.95 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= -0.001 sd= 0.090 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: 5 Type Number sf(0) Gaussians Fe 12 7.16 5 S 276 5.16 5 C 48441 2.51 5 N 13224 2.21 5 O 15417 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "V GLU 53": "OE1" <-> "OE2" Residue "V GLU 63": "OE1" <-> "OE2" Residue "V ASP 66": "OD1" <-> "OD2" Residue "M ASP 13": "OD1" <-> "OD2" Residue "M GLU 53": "OE1" <-> "OE2" Residue "M PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 134": "OE1" <-> "OE2" Residue "J ASP 314": "OD1" <-> "OD2" Residue "J GLU 534": "OE1" <-> "OE2" Residue "J ASP 540": "OD1" <-> "OD2" Residue "J ASP 581": "OD1" <-> "OD2" Residue "J PHE 818": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 840": "OD1" <-> "OD2" Residue "v ASP 44": "OD1" <-> "OD2" Residue "v GLU 63": "OE1" <-> "OE2" Residue "v GLU 135": "OE1" <-> "OE2" Residue "m PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 53": "OE1" <-> "OE2" Residue "m GLU 59": "OE1" <-> "OE2" Residue "m GLU 105": "OE1" <-> "OE2" Residue "L GLU 34": "OE1" <-> "OE2" Residue "L ASP 180": "OD1" <-> "OD2" Residue "L TYR 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 844": "OD1" <-> "OD2" Residue "I GLU 206": "OE1" <-> "OE2" Residue "B TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 35": "OD1" <-> "OD2" Residue "B GLU 63": "OE1" <-> "OE2" Residue "B ASP 64": "OD1" <-> "OD2" Residue "B GLU 90": "OE1" <-> "OE2" Residue "B PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 49": "OE1" <-> "OE2" Residue "b GLU 102": "OE1" <-> "OE2" Residue "b GLU 135": "OE1" <-> "OE2" Residue "A TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 61": "OD1" <-> "OD2" Residue "A ASP 64": "OD1" <-> "OD2" Residue "A ASP 118": "OD1" <-> "OD2" Residue "a GLU 63": "OE1" <-> "OE2" Residue "a ASP 64": "OD1" <-> "OD2" Residue "C ASP 62": "OD1" <-> "OD2" Residue "C ASP 64": "OD1" <-> "OD2" Residue "C PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 135": "OE1" <-> "OE2" Residue "c GLU 49": "OE1" <-> "OE2" Residue "c GLU 90": "OE1" <-> "OE2" Residue "c GLU 102": "OE1" <-> "OE2" Residue "c GLU 135": "OE1" <-> "OE2" Residue "D GLU 53": "OE1" <-> "OE2" Residue "E GLU 53": "OE1" <-> "OE2" Residue "F GLU 87": "OE1" <-> "OE2" Residue "F ASP 129": "OD1" <-> "OD2" Residue "F PHE 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 191": "OD1" <-> "OD2" Residue "F GLU 204": "OE1" <-> "OE2" Residue "F ASP 540": "OD1" <-> "OD2" Residue "F ASP 551": "OD1" <-> "OD2" Residue "F GLU 555": "OE1" <-> "OE2" Residue "F ASP 581": "OD1" <-> "OD2" Residue "F PHE 818": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 44": "OD1" <-> "OD2" Residue "G GLU 63": "OE1" <-> "OE2" Residue "G GLU 102": "OE1" <-> "OE2" Residue "G PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 59": "OE1" <-> "OE2" Residue "K GLU 64": "OE1" <-> "OE2" Residue "K GLU 99": "OE1" <-> "OE2" Residue "K GLU 105": "OE1" <-> "OE2" Residue "N GLU 34": "OE1" <-> "OE2" Residue "N TYR 193": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 828": "OD1" <-> "OD2" Residue "O ASP 844": "OD1" <-> "OD2" Residue "P ASP 211": "OD1" <-> "OD2" Residue "P GLU 212": "OE1" <-> "OE2" Residue "Q ASP 64": "OD1" <-> "OD2" Residue "Q GLU 90": "OE1" <-> "OE2" Residue "Q GLU 135": "OE1" <-> "OE2" Residue "R GLU 49": "OE1" <-> "OE2" Residue "R GLU 53": "OE1" <-> "OE2" Residue "R GLU 63": "OE1" <-> "OE2" Residue "R GLU 102": "OE1" <-> "OE2" Residue "S ASP 57": "OD1" <-> "OD2" Residue "S GLU 102": "OE1" <-> "OE2" Residue "S ASP 118": "OD1" <-> "OD2" Residue "T GLU 63": "OE1" <-> "OE2" Residue "U TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 44": "OD1" <-> "OD2" Residue "U GLU 49": "OE1" <-> "OE2" Residue "U TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 62": "OD1" <-> "OD2" Residue "U GLU 63": "OE1" <-> "OE2" Residue "U ASP 64": "OD1" <-> "OD2" Residue "U PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 135": "OE1" <-> "OE2" Residue "W GLU 49": "OE1" <-> "OE2" Residue "W TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 90": "OE1" <-> "OE2" Residue "W GLU 102": "OE1" <-> "OE2" Residue "W GLU 135": "OE1" <-> "OE2" Residue "X GLU 63": "OE1" <-> "OE2" Residue "X GLU 102": "OE1" <-> "OE2" Residue "Y GLU 59": "OE1" <-> "OE2" Residue "Y GLU 78": "OE1" <-> "OE2" Residue "Z ASP 40": "OD1" <-> "OD2" Residue "Z ASP 54": "OD1" <-> "OD2" Residue "Z TYR 426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 675": "OE1" <-> "OE2" Residue "Z TYR 688": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 748": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 788": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 840": "OD1" <-> "OD2" Residue "d ASP 44": "OD1" <-> "OD2" Residue "d PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 13": "OD1" <-> "OD2" Residue "e TYR 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 59": "OE1" <-> "OE2" Residue "e PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 103": "OE1" <-> "OE2" Residue "f GLU 34": "OE1" <-> "OE2" Residue "f TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 844": "OD1" <-> "OD2" Residue "h GLU 206": "OE1" <-> "OE2" Residue "h GLU 212": "OE1" <-> "OE2" Residue "i ASP 64": "OD1" <-> "OD2" Residue "i PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 90": "OE1" <-> "OE2" Residue "j ASP 57": "OD1" <-> "OD2" Residue "j GLU 63": "OE1" <-> "OE2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j ASP 118": "OD1" <-> "OD2" Residue "j GLU 135": "OE1" <-> "OE2" Residue "k ASP 64": "OD1" <-> "OD2" Residue "l GLU 63": "OE1" <-> "OE2" Residue "l ASP 64": "OD1" <-> "OD2" Residue "l ASP 118": "OD1" <-> "OD2" Residue "l GLU 135": "OE1" <-> "OE2" Residue "l PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 63": "OE1" <-> "OE2" Residue "o GLU 49": "OE1" <-> "OE2" Residue "o GLU 53": "OE1" <-> "OE2" Residue "o GLU 63": "OE1" <-> "OE2" Residue "o GLU 135": "OE1" <-> "OE2" Residue "o GLU 234": "OE1" <-> "OE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 77370 Number of models: 1 Model: "" Number of chains: 45 Chain: "V" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "M" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "J" Number of atoms: 6720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 861, 6720 Classifications: {'peptide': 861} Link IDs: {'PTRANS': 40, 'TRANS': 820} Chain: "v" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "m" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "L" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1801 Classifications: {'peptide': 232} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 222} Chain: "H" Number of atoms: 250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 250 Classifications: {'peptide': 33} Link IDs: {'PTRANS': 1, 'TRANS': 31} Chain: "I" Number of atoms: 865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 865 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 3, 'TRANS': 118} Chain: "B" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "b" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "A" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "a" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "C" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "c" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "D" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "E" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "F" Number of atoms: 6720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 861, 6720 Classifications: {'peptide': 861} Link IDs: {'PTRANS': 40, 'TRANS': 820} Chain: "G" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "K" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "N" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1801 Classifications: {'peptide': 232} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 222} Chain: "O" Number of atoms: 250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 250 Classifications: {'peptide': 33} Link IDs: {'PTRANS': 1, 'TRANS': 31} Chain: "P" Number of atoms: 865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 865 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 3, 'TRANS': 118} Chain: "Q" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "R" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "S" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "T" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "U" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "W" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "X" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "Y" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "Z" Number of atoms: 6720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 861, 6720 Classifications: {'peptide': 861} Link IDs: {'PTRANS': 40, 'TRANS': 820} Chain: "d" Number of atoms: 1792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1792 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 11, 'TRANS': 231} Chain: "e" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "f" Number of atoms: 1801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1801 Classifications: {'peptide': 232} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 222} Chain: "g" Number of atoms: 250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 33, 250 Classifications: {'peptide': 33} Link IDs: {'PTRANS': 1, 'TRANS': 31} Chain: "h" Number of atoms: 865 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 865 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 3, 'TRANS': 118} Chain: "i" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "j" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "k" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "l" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "n" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "o" Number of atoms: 1799 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1799 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 12, 'TRANS': 231} Chain: "L" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 13499 SG CYS L 182 50.423 77.450 171.327 1.00 54.94 S ATOM 13670 SG CYS L 205 53.716 71.605 170.736 1.00 52.50 S ATOM 13421 SG CYS L 173 56.598 77.346 169.878 1.00 50.61 S ATOM 13715 SG CYS L 212 53.109 74.755 165.761 1.00 63.98 S ATOM 39281 SG CYS N 182 116.982 62.326 171.307 1.00 52.74 S ATOM 39452 SG CYS N 205 120.326 68.261 170.667 1.00 53.74 S ATOM 39203 SG CYS N 173 114.054 67.793 169.888 1.00 53.60 S ATOM 39497 SG CYS N 212 118.065 66.066 165.793 1.00 62.06 S ATOM 65063 SG CYS f 182 96.793 127.635 171.249 1.00 53.57 S ATOM 65234 SG CYS f 205 90.052 127.650 170.723 1.00 55.15 S ATOM 64985 SG CYS f 173 93.588 122.314 169.902 1.00 55.37 S ATOM 65279 SG CYS f 212 93.132 126.651 165.738 1.00 65.76 S Time building chain proxies: 29.88, per 1000 atoms: 0.39 Number of scatterers: 77370 At special positions: 0 Unit cell: (166.501, 180.466, 450.09, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Fe 12 26.01 S 276 16.00 O 15417 8.00 N 13224 7.00 C 48441 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 21.51 Conformation dependent library (CDL) restraints added in 11.1 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" SF4 L 301 " pdb="FE2 SF4 L 301 " - pdb=" SG CYS L 205 " pdb="FE4 SF4 L 301 " - pdb=" SG CYS L 212 " pdb="FE1 SF4 L 301 " - pdb=" SG CYS L 182 " pdb="FE3 SF4 L 301 " - pdb=" SG CYS L 173 " pdb=" SF4 N 301 " pdb="FE2 SF4 N 301 " - pdb=" SG CYS N 205 " pdb="FE4 SF4 N 301 " - pdb=" SG CYS N 212 " pdb="FE1 SF4 N 301 " - pdb=" SG CYS N 182 " pdb="FE3 SF4 N 301 " - pdb=" SG CYS N 173 " pdb=" SF4 f 301 " pdb="FE2 SF4 f 301 " - pdb=" SG CYS f 205 " pdb="FE4 SF4 f 301 " - pdb=" SG CYS f 212 " pdb="FE1 SF4 f 301 " - pdb=" SG CYS f 182 " pdb="FE3 SF4 f 301 " - pdb=" SG CYS f 173 " Number of angles added : 36 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18648 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 107 helices and 177 sheets defined 8.7% alpha, 28.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.48 Creating SS restraints... Processing helix chain 'V' and resid 93 through 102 Processing helix chain 'M' and resid 54 through 65 removed outlier: 3.809A pdb=" N HIS M 65 " --> pdb=" O PHE M 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 42 through 44 No H-bonds generated for 'chain 'J' and resid 42 through 44' Processing helix chain 'J' and resid 272 through 281 Processing helix chain 'J' and resid 298 through 308 Processing helix chain 'J' and resid 335 through 345 Processing helix chain 'J' and resid 420 through 424 removed outlier: 3.532A pdb=" N ALA J 424 " --> pdb=" O THR J 420 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 420 through 424' Processing helix chain 'J' and resid 441 through 457 Processing helix chain 'J' and resid 468 through 472 removed outlier: 3.776A pdb=" N LEU J 471 " --> pdb=" O ALA J 468 " (cutoff:3.500A) Processing helix chain 'J' and resid 593 through 599 removed outlier: 3.996A pdb=" N GLU J 596 " --> pdb=" O PRO J 593 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA J 597 " --> pdb=" O GLU J 594 " (cutoff:3.500A) Processing helix chain 'J' and resid 756 through 762 removed outlier: 3.966A pdb=" N VAL J 759 " --> pdb=" O ILE J 756 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N GLU J 760 " --> pdb=" O ARG J 757 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER J 762 " --> pdb=" O VAL J 759 " (cutoff:3.500A) Processing helix chain 'J' and resid 811 through 818 removed outlier: 4.086A pdb=" N PHE J 817 " --> pdb=" O GLY J 813 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE J 818 " --> pdb=" O TYR J 814 " (cutoff:3.500A) Processing helix chain 'J' and resid 829 through 860 removed outlier: 3.651A pdb=" N LEU J 837 " --> pdb=" O GLU J 833 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N THR J 838 " --> pdb=" O LYS J 834 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N GLU J 839 " --> pdb=" O VAL J 835 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASP J 840 " --> pdb=" O GLU J 836 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LYS J 850 " --> pdb=" O GLU J 846 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU J 851 " --> pdb=" O GLU J 847 " (cutoff:3.500A) Processing helix chain 'v' and resid 93 through 102 Processing helix chain 'v' and resid 152 through 155 Processing helix chain 'm' and resid 52 through 65 removed outlier: 4.398A pdb=" N THR m 56 " --> pdb=" O ARG m 52 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N VAL m 57 " --> pdb=" O GLU m 53 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N HIS m 65 " --> pdb=" O PHE m 61 " (cutoff:3.500A) Processing helix chain 'L' and resid 6 through 12 Processing helix chain 'L' and resid 29 through 31 No H-bonds generated for 'chain 'L' and resid 29 through 31' Processing helix chain 'L' and resid 84 through 92 removed outlier: 4.056A pdb=" N MET L 87 " --> pdb=" O LEU L 84 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N VAL L 88 " --> pdb=" O TYR L 85 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N THR L 89 " --> pdb=" O GLY L 86 " (cutoff:3.500A) Processing helix chain 'L' and resid 110 through 112 No H-bonds generated for 'chain 'L' and resid 110 through 112' Processing helix chain 'L' and resid 115 through 117 No H-bonds generated for 'chain 'L' and resid 115 through 117' Processing helix chain 'L' and resid 200 through 202 No H-bonds generated for 'chain 'L' and resid 200 through 202' Processing helix chain 'L' and resid 209 through 215 removed outlier: 3.598A pdb=" N ARG L 215 " --> pdb=" O GLY L 211 " (cutoff:3.500A) Processing helix chain 'L' and resid 218 through 220 No H-bonds generated for 'chain 'L' and resid 218 through 220' Processing helix chain 'L' and resid 227 through 230 No H-bonds generated for 'chain 'L' and resid 227 through 230' Processing helix chain 'H' and resid 819 through 841 removed outlier: 3.958A pdb=" N LYS H 824 " --> pdb=" O PRO H 820 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA H 825 " --> pdb=" O ALA H 821 " (cutoff:3.500A) Processing helix chain 'I' and resid 124 through 129 Processing helix chain 'I' and resid 151 through 153 No H-bonds generated for 'chain 'I' and resid 151 through 153' Processing helix chain 'B' and resid 93 through 101 Processing helix chain 'B' and resid 152 through 154 No H-bonds generated for 'chain 'B' and resid 152 through 154' Processing helix chain 'b' and resid 93 through 102 Processing helix chain 'A' and resid 94 through 101 Processing helix chain 'a' and resid 93 through 102 Processing helix chain 'C' and resid 95 through 101 Processing helix chain 'C' and resid 152 through 154 No H-bonds generated for 'chain 'C' and resid 152 through 154' Processing helix chain 'c' and resid 93 through 102 Processing helix chain 'D' and resid 93 through 102 Processing helix chain 'E' and resid 55 through 65 removed outlier: 3.822A pdb=" N HIS E 65 " --> pdb=" O PHE E 61 " (cutoff:3.500A) Processing helix chain 'F' and resid 42 through 44 No H-bonds generated for 'chain 'F' and resid 42 through 44' Processing helix chain 'F' and resid 272 through 280 Processing helix chain 'F' and resid 298 through 308 Processing helix chain 'F' and resid 335 through 345 Processing helix chain 'F' and resid 420 through 423 No H-bonds generated for 'chain 'F' and resid 420 through 423' Processing helix chain 'F' and resid 441 through 457 Processing helix chain 'F' and resid 468 through 472 removed outlier: 3.794A pdb=" N LEU F 471 " --> pdb=" O ALA F 468 " (cutoff:3.500A) Processing helix chain 'F' and resid 593 through 599 removed outlier: 3.954A pdb=" N GLU F 596 " --> pdb=" O PRO F 593 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA F 597 " --> pdb=" O GLU F 594 " (cutoff:3.500A) Processing helix chain 'F' and resid 756 through 762 removed outlier: 3.915A pdb=" N VAL F 759 " --> pdb=" O ILE F 756 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N GLU F 760 " --> pdb=" O ARG F 757 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N SER F 762 " --> pdb=" O VAL F 759 " (cutoff:3.500A) Processing helix chain 'F' and resid 811 through 817 removed outlier: 3.759A pdb=" N PHE F 817 " --> pdb=" O GLY F 813 " (cutoff:3.500A) Processing helix chain 'F' and resid 829 through 859 removed outlier: 3.508A pdb=" N THR F 838 " --> pdb=" O LYS F 834 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLU F 839 " --> pdb=" O VAL F 835 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP F 840 " --> pdb=" O GLU F 836 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS F 850 " --> pdb=" O GLU F 846 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLU F 851 " --> pdb=" O GLU F 847 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 102 Processing helix chain 'G' and resid 152 through 155 Processing helix chain 'K' and resid 52 through 65 removed outlier: 4.344A pdb=" N THR K 56 " --> pdb=" O ARG K 52 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N VAL K 57 " --> pdb=" O GLU K 53 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N HIS K 65 " --> pdb=" O PHE K 61 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 12 Processing helix chain 'N' and resid 29 through 31 No H-bonds generated for 'chain 'N' and resid 29 through 31' Processing helix chain 'N' and resid 84 through 92 removed outlier: 4.055A pdb=" N MET N 87 " --> pdb=" O LEU N 84 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N VAL N 88 " --> pdb=" O TYR N 85 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N THR N 89 " --> pdb=" O GLY N 86 " (cutoff:3.500A) Processing helix chain 'N' and resid 110 through 112 No H-bonds generated for 'chain 'N' and resid 110 through 112' Processing helix chain 'N' and resid 115 through 117 No H-bonds generated for 'chain 'N' and resid 115 through 117' Processing helix chain 'N' and resid 200 through 202 No H-bonds generated for 'chain 'N' and resid 200 through 202' Processing helix chain 'N' and resid 209 through 215 removed outlier: 3.649A pdb=" N ARG N 215 " --> pdb=" O GLY N 211 " (cutoff:3.500A) Processing helix chain 'N' and resid 218 through 220 No H-bonds generated for 'chain 'N' and resid 218 through 220' Processing helix chain 'N' and resid 227 through 230 No H-bonds generated for 'chain 'N' and resid 227 through 230' Processing helix chain 'O' and resid 819 through 841 Processing helix chain 'P' and resid 124 through 129 Processing helix chain 'P' and resid 151 through 153 No H-bonds generated for 'chain 'P' and resid 151 through 153' Processing helix chain 'Q' and resid 93 through 101 Processing helix chain 'Q' and resid 152 through 154 No H-bonds generated for 'chain 'Q' and resid 152 through 154' Processing helix chain 'R' and resid 93 through 102 Processing helix chain 'S' and resid 94 through 101 Processing helix chain 'T' and resid 93 through 102 Processing helix chain 'U' and resid 95 through 101 Processing helix chain 'U' and resid 152 through 154 No H-bonds generated for 'chain 'U' and resid 152 through 154' Processing helix chain 'W' and resid 93 through 102 Processing helix chain 'X' and resid 93 through 102 Processing helix chain 'Y' and resid 55 through 65 removed outlier: 3.799A pdb=" N HIS Y 65 " --> pdb=" O PHE Y 61 " (cutoff:3.500A) Processing helix chain 'Z' and resid 42 through 44 No H-bonds generated for 'chain 'Z' and resid 42 through 44' Processing helix chain 'Z' and resid 272 through 280 Processing helix chain 'Z' and resid 298 through 308 Processing helix chain 'Z' and resid 335 through 345 Processing helix chain 'Z' and resid 420 through 424 Processing helix chain 'Z' and resid 441 through 457 Processing helix chain 'Z' and resid 468 through 472 removed outlier: 3.786A pdb=" N LEU Z 471 " --> pdb=" O ALA Z 468 " (cutoff:3.500A) Processing helix chain 'Z' and resid 593 through 599 removed outlier: 3.990A pdb=" N GLU Z 596 " --> pdb=" O PRO Z 593 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ALA Z 597 " --> pdb=" O GLU Z 594 " (cutoff:3.500A) Processing helix chain 'Z' and resid 756 through 762 removed outlier: 3.920A pdb=" N VAL Z 759 " --> pdb=" O ILE Z 756 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N GLU Z 760 " --> pdb=" O ARG Z 757 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N SER Z 762 " --> pdb=" O VAL Z 759 " (cutoff:3.500A) Processing helix chain 'Z' and resid 811 through 818 removed outlier: 4.085A pdb=" N PHE Z 817 " --> pdb=" O GLY Z 813 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE Z 818 " --> pdb=" O TYR Z 814 " (cutoff:3.500A) Processing helix chain 'Z' and resid 829 through 860 removed outlier: 3.592A pdb=" N LEU Z 837 " --> pdb=" O GLU Z 833 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N THR Z 838 " --> pdb=" O LYS Z 834 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N GLU Z 839 " --> pdb=" O VAL Z 835 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ASP Z 840 " --> pdb=" O GLU Z 836 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LYS Z 850 " --> pdb=" O GLU Z 846 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU Z 851 " --> pdb=" O GLU Z 847 " (cutoff:3.500A) Processing helix chain 'd' and resid 93 through 102 Processing helix chain 'd' and resid 152 through 155 Processing helix chain 'e' and resid 52 through 65 removed outlier: 4.373A pdb=" N THR e 56 " --> pdb=" O ARG e 52 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N VAL e 57 " --> pdb=" O GLU e 53 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N HIS e 65 " --> pdb=" O PHE e 61 " (cutoff:3.500A) Processing helix chain 'f' and resid 6 through 12 Processing helix chain 'f' and resid 29 through 31 No H-bonds generated for 'chain 'f' and resid 29 through 31' Processing helix chain 'f' and resid 84 through 92 removed outlier: 3.971A pdb=" N MET f 87 " --> pdb=" O LEU f 84 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N VAL f 88 " --> pdb=" O TYR f 85 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N THR f 89 " --> pdb=" O GLY f 86 " (cutoff:3.500A) Processing helix chain 'f' and resid 110 through 112 No H-bonds generated for 'chain 'f' and resid 110 through 112' Processing helix chain 'f' and resid 115 through 117 No H-bonds generated for 'chain 'f' and resid 115 through 117' Processing helix chain 'f' and resid 200 through 202 No H-bonds generated for 'chain 'f' and resid 200 through 202' Processing helix chain 'f' and resid 209 through 215 removed outlier: 3.644A pdb=" N ARG f 215 " --> pdb=" O GLY f 211 " (cutoff:3.500A) Processing helix chain 'f' and resid 218 through 220 No H-bonds generated for 'chain 'f' and resid 218 through 220' Processing helix chain 'f' and resid 227 through 230 No H-bonds generated for 'chain 'f' and resid 227 through 230' Processing helix chain 'g' and resid 819 through 841 removed outlier: 3.977A pdb=" N LYS g 824 " --> pdb=" O PRO g 820 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA g 825 " --> pdb=" O ALA g 821 " (cutoff:3.500A) Processing helix chain 'h' and resid 124 through 128 Processing helix chain 'h' and resid 151 through 153 No H-bonds generated for 'chain 'h' and resid 151 through 153' Processing helix chain 'i' and resid 93 through 101 Processing helix chain 'i' and resid 152 through 154 No H-bonds generated for 'chain 'i' and resid 152 through 154' Processing helix chain 'j' and resid 93 through 102 Processing helix chain 'k' and resid 94 through 101 Processing helix chain 'l' and resid 93 through 102 Processing helix chain 'n' and resid 94 through 101 Processing helix chain 'o' and resid 93 through 102 Processing sheet with id= A, first strand: chain 'V' and resid 36 through 38 removed outlier: 5.623A pdb=" N ALA V 107 " --> pdb=" O TYR V 20 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N LYS V 142 " --> pdb=" O SER V 125 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ILE V 127 " --> pdb=" O THR V 140 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N THR V 140 " --> pdb=" O ILE V 127 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LYS V 129 " --> pdb=" O THR V 138 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR V 138 " --> pdb=" O LYS V 129 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N ALA V 85 " --> pdb=" O VAL V 42 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N VAL V 42 " --> pdb=" O ALA V 85 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'V' and resid 54 through 56 Processing sheet with id= C, first strand: chain 'V' and resid 165 through 167 Processing sheet with id= D, first strand: chain 'V' and resid 178 through 181 removed outlier: 4.151A pdb=" N ILE V 214 " --> pdb=" O LEU V 181 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'V' and resid 222 through 230 removed outlier: 4.246A pdb=" N PHE V 235 " --> pdb=" O SER V 230 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'M' and resid 13 through 15 removed outlier: 3.653A pdb=" N ASP M 13 " --> pdb=" O SER M 45 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'M' and resid 21 through 24 Processing sheet with id= H, first strand: chain 'M' and resid 90 through 93 Processing sheet with id= I, first strand: chain 'J' and resid 85 through 89 removed outlier: 7.161A pdb=" N THR J 115 " --> pdb=" O SER J 200 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N TYR J 202 " --> pdb=" O ARG J 113 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ARG J 113 " --> pdb=" O TYR J 202 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N GLU J 204 " --> pdb=" O ARG J 111 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ARG J 111 " --> pdb=" O GLU J 204 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'J' and resid 179 through 183 removed outlier: 6.220A pdb=" N ILE J 141 " --> pdb=" O THR J 149 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N THR J 149 " --> pdb=" O ILE J 141 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'J' and resid 244 through 246 Processing sheet with id= L, first strand: chain 'J' and resid 311 through 313 Processing sheet with id= M, first strand: chain 'J' and resid 348 through 352 Processing sheet with id= N, first strand: chain 'J' and resid 369 through 372 removed outlier: 4.070A pdb=" N TRP J 369 " --> pdb=" O VAL J 478 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N THR J 587 " --> pdb=" O VAL J 574 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILE J 576 " --> pdb=" O ALA J 585 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ALA J 585 " --> pdb=" O ILE J 576 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N GLN J 460 " --> pdb=" O GLN J 590 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'J' and resid 411 through 418 removed outlier: 3.669A pdb=" N GLU J 411 " --> pdb=" O ASP J 405 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'J' and resid 532 through 534 removed outlier: 3.815A pdb=" N SER J 557 " --> pdb=" O VAL J 495 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N THR J 506 " --> pdb=" O LEU J 496 " (cutoff:3.500A) removed outlier: 5.127A pdb=" N VAL J 498 " --> pdb=" O THR J 504 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N THR J 504 " --> pdb=" O VAL J 498 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'J' and resid 625 through 629 Processing sheet with id= R, first strand: chain 'J' and resid 705 through 711 removed outlier: 5.104A pdb=" N ASN J 687 " --> pdb=" O THR J 659 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N VAL J 658 " --> pdb=" O LEU J 667 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N LEU J 667 " --> pdb=" O VAL J 658 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'J' and resid 719 through 724 Processing sheet with id= T, first strand: chain 'J' and resid 801 through 805 removed outlier: 6.060A pdb=" N PHE J 748 " --> pdb=" O TYR J 765 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N TYR J 765 " --> pdb=" O PHE J 748 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'J' and resid 29 through 32 Processing sheet with id= V, first strand: chain 'J' and resid 535 through 539 removed outlier: 7.154A pdb=" N LYS J 545 " --> pdb=" O GLN J 536 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N VAL J 538 " --> pdb=" O LYS J 543 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N LYS J 543 " --> pdb=" O VAL J 538 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'v' and resid 36 through 38 removed outlier: 5.244A pdb=" N ALA v 107 " --> pdb=" O TYR v 20 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LYS v 142 " --> pdb=" O SER v 125 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ILE v 127 " --> pdb=" O THR v 140 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N THR v 140 " --> pdb=" O ILE v 127 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N LYS v 129 " --> pdb=" O THR v 138 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N THR v 138 " --> pdb=" O LYS v 129 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N ALA v 85 " --> pdb=" O VAL v 42 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N VAL v 42 " --> pdb=" O ALA v 85 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'v' and resid 54 through 56 Processing sheet with id= Y, first strand: chain 'v' and resid 164 through 167 removed outlier: 3.906A pdb=" N THR v 165 " --> pdb=" O ALA v 184 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'v' and resid 178 through 180 Processing sheet with id= AA, first strand: chain 'v' and resid 195 through 199 removed outlier: 3.880A pdb=" N PHE v 235 " --> pdb=" O SER v 230 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'm' and resid 13 through 15 removed outlier: 3.887A pdb=" N ASP m 13 " --> pdb=" O SER m 45 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'm' and resid 21 through 24 Processing sheet with id= AD, first strand: chain 'm' and resid 90 through 93 Processing sheet with id= AE, first strand: chain 'L' and resid 35 through 39 removed outlier: 6.679A pdb=" N VAL L 151 " --> pdb=" O GLU L 138 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N CYS L 140 " --> pdb=" O SER L 149 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N SER L 149 " --> pdb=" O CYS L 140 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'L' and resid 49 through 51 Processing sheet with id= AG, first strand: chain 'B' and resid 36 through 38 removed outlier: 4.748A pdb=" N ALA B 107 " --> pdb=" O TYR B 20 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N LYS B 142 " --> pdb=" O SER B 125 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ILE B 127 " --> pdb=" O THR B 140 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N THR B 140 " --> pdb=" O ILE B 127 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N LYS B 129 " --> pdb=" O THR B 138 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N THR B 138 " --> pdb=" O LYS B 129 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N ALA B 85 " --> pdb=" O VAL B 42 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N VAL B 42 " --> pdb=" O ALA B 85 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'B' and resid 54 through 56 Processing sheet with id= AI, first strand: chain 'B' and resid 165 through 167 Processing sheet with id= AJ, first strand: chain 'B' and resid 178 through 181 removed outlier: 3.866A pdb=" N ILE B 214 " --> pdb=" O LEU B 181 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'B' and resid 222 through 230 removed outlier: 4.227A pdb=" N PHE B 235 " --> pdb=" O SER B 230 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'b' and resid 36 through 38 removed outlier: 5.401A pdb=" N ALA b 107 " --> pdb=" O TYR b 20 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N LYS b 142 " --> pdb=" O SER b 125 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N ILE b 127 " --> pdb=" O THR b 140 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N THR b 140 " --> pdb=" O ILE b 127 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N LYS b 129 " --> pdb=" O THR b 138 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N THR b 138 " --> pdb=" O LYS b 129 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N ALA b 85 " --> pdb=" O VAL b 42 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N VAL b 42 " --> pdb=" O ALA b 85 " (cutoff:3.500A) Processing sheet with id= AM, first strand: chain 'b' and resid 54 through 56 Processing sheet with id= AN, first strand: chain 'b' and resid 164 through 167 Processing sheet with id= AO, first strand: chain 'b' and resid 195 through 199 removed outlier: 3.937A pdb=" N PHE b 235 " --> pdb=" O SER b 230 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'A' and resid 36 through 39 removed outlier: 4.560A pdb=" N LEU A 17 " --> pdb=" O LEU A 39 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N ALA A 107 " --> pdb=" O TYR A 20 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LYS A 142 " --> pdb=" O SER A 125 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE A 127 " --> pdb=" O THR A 140 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N THR A 140 " --> pdb=" O ILE A 127 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N LYS A 129 " --> pdb=" O THR A 138 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N THR A 138 " --> pdb=" O LYS A 129 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N ALA A 85 " --> pdb=" O VAL A 42 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N VAL A 42 " --> pdb=" O ALA A 85 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'A' and resid 54 through 56 Processing sheet with id= AR, first strand: chain 'A' and resid 165 through 167 Processing sheet with id= AS, first strand: chain 'A' and resid 178 through 181 removed outlier: 4.089A pdb=" N ILE A 214 " --> pdb=" O LEU A 181 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'A' and resid 195 through 199 removed outlier: 4.386A pdb=" N PHE A 235 " --> pdb=" O SER A 230 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'a' and resid 36 through 38 removed outlier: 5.219A pdb=" N ALA a 107 " --> pdb=" O TYR a 20 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N LYS a 142 " --> pdb=" O SER a 125 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N ILE a 127 " --> pdb=" O THR a 140 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N THR a 140 " --> pdb=" O ILE a 127 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N LYS a 129 " --> pdb=" O THR a 138 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N THR a 138 " --> pdb=" O LYS a 129 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N ALA a 85 " --> pdb=" O VAL a 42 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N VAL a 42 " --> pdb=" O ALA a 85 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'a' and resid 54 through 56 Processing sheet with id= AW, first strand: chain 'a' and resid 164 through 167 Processing sheet with id= AX, first strand: chain 'a' and resid 195 through 199 removed outlier: 4.068A pdb=" N PHE a 235 " --> pdb=" O SER a 230 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'C' and resid 36 through 39 removed outlier: 3.530A pdb=" N LEU C 39 " --> pdb=" O LEU C 17 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N LEU C 17 " --> pdb=" O LEU C 39 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N ALA C 107 " --> pdb=" O TYR C 20 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N LYS C 142 " --> pdb=" O SER C 125 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ILE C 127 " --> pdb=" O THR C 140 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N THR C 140 " --> pdb=" O ILE C 127 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LYS C 129 " --> pdb=" O THR C 138 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N THR C 138 " --> pdb=" O LYS C 129 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N ALA C 85 " --> pdb=" O VAL C 42 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N VAL C 42 " --> pdb=" O ALA C 85 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'C' and resid 54 through 56 Processing sheet with id= BA, first strand: chain 'C' and resid 165 through 167 Processing sheet with id= BB, first strand: chain 'C' and resid 206 through 210 Processing sheet with id= BC, first strand: chain 'C' and resid 222 through 230 removed outlier: 4.225A pdb=" N PHE C 235 " --> pdb=" O SER C 230 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'c' and resid 36 through 38 removed outlier: 5.272A pdb=" N ALA c 107 " --> pdb=" O TYR c 20 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N LYS c 142 " --> pdb=" O SER c 125 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ILE c 127 " --> pdb=" O THR c 140 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N THR c 140 " --> pdb=" O ILE c 127 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N LYS c 129 " --> pdb=" O THR c 138 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N THR c 138 " --> pdb=" O LYS c 129 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N ALA c 85 " --> pdb=" O VAL c 42 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N VAL c 42 " --> pdb=" O ALA c 85 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain 'c' and resid 54 through 56 Processing sheet with id= BF, first strand: chain 'c' and resid 165 through 167 Processing sheet with id= BG, first strand: chain 'c' and resid 195 through 199 removed outlier: 4.025A pdb=" N PHE c 235 " --> pdb=" O SER c 230 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'D' and resid 36 through 38 removed outlier: 5.658A pdb=" N ALA D 107 " --> pdb=" O TYR D 20 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N LYS D 142 " --> pdb=" O SER D 125 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE D 127 " --> pdb=" O THR D 140 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N THR D 140 " --> pdb=" O ILE D 127 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LYS D 129 " --> pdb=" O THR D 138 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N THR D 138 " --> pdb=" O LYS D 129 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ALA D 85 " --> pdb=" O VAL D 42 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N VAL D 42 " --> pdb=" O ALA D 85 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'D' and resid 54 through 56 Processing sheet with id= BJ, first strand: chain 'D' and resid 165 through 167 Processing sheet with id= BK, first strand: chain 'D' and resid 178 through 181 removed outlier: 4.095A pdb=" N ILE D 214 " --> pdb=" O LEU D 181 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'D' and resid 222 through 230 removed outlier: 4.254A pdb=" N PHE D 235 " --> pdb=" O SER D 230 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'E' and resid 13 through 15 removed outlier: 3.643A pdb=" N ASP E 13 " --> pdb=" O SER E 45 " (cutoff:3.500A) Processing sheet with id= BN, first strand: chain 'E' and resid 21 through 24 Processing sheet with id= BO, first strand: chain 'E' and resid 90 through 93 Processing sheet with id= BP, first strand: chain 'F' and resid 85 through 89 removed outlier: 7.131A pdb=" N THR F 115 " --> pdb=" O SER F 200 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N TYR F 202 " --> pdb=" O ARG F 113 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ARG F 113 " --> pdb=" O TYR F 202 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N GLU F 204 " --> pdb=" O ARG F 111 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ARG F 111 " --> pdb=" O GLU F 204 " (cutoff:3.500A) Processing sheet with id= BQ, first strand: chain 'F' and resid 179 through 183 removed outlier: 6.444A pdb=" N ILE F 141 " --> pdb=" O THR F 149 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N THR F 149 " --> pdb=" O ILE F 141 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'F' and resid 311 through 313 Processing sheet with id= BS, first strand: chain 'F' and resid 348 through 352 Processing sheet with id= BT, first strand: chain 'F' and resid 369 through 372 removed outlier: 4.022A pdb=" N TRP F 369 " --> pdb=" O VAL F 478 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N THR F 587 " --> pdb=" O VAL F 574 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ILE F 576 " --> pdb=" O ALA F 585 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N ALA F 585 " --> pdb=" O ILE F 576 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N GLN F 460 " --> pdb=" O GLN F 590 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'F' and resid 430 through 434 removed outlier: 6.657A pdb=" N ALA F 398 " --> pdb=" O THR F 431 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N MET F 433 " --> pdb=" O ALA F 398 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N GLU F 400 " --> pdb=" O MET F 433 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU F 411 " --> pdb=" O ASP F 405 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'F' and resid 530 through 534 removed outlier: 4.243A pdb=" N VAL F 524 " --> pdb=" O VAL F 558 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N VAL F 558 " --> pdb=" O VAL F 524 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N SER F 557 " --> pdb=" O VAL F 495 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N THR F 506 " --> pdb=" O LEU F 496 " (cutoff:3.500A) removed outlier: 5.026A pdb=" N VAL F 498 " --> pdb=" O THR F 504 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N THR F 504 " --> pdb=" O VAL F 498 " (cutoff:3.500A) Processing sheet with id= BW, first strand: chain 'F' and resid 625 through 629 Processing sheet with id= BX, first strand: chain 'F' and resid 705 through 711 removed outlier: 5.053A pdb=" N ASN F 687 " --> pdb=" O THR F 659 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N VAL F 658 " --> pdb=" O LEU F 667 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N LEU F 667 " --> pdb=" O VAL F 658 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'F' and resid 719 through 724 Processing sheet with id= BZ, first strand: chain 'F' and resid 801 through 805 removed outlier: 6.087A pdb=" N PHE F 748 " --> pdb=" O TYR F 765 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N TYR F 765 " --> pdb=" O PHE F 748 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'F' and resid 29 through 32 removed outlier: 3.750A pdb=" N ALA F 216 " --> pdb=" O ILE F 30 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'F' and resid 535 through 539 removed outlier: 6.846A pdb=" N LYS F 545 " --> pdb=" O GLN F 536 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N VAL F 538 " --> pdb=" O LYS F 543 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N LYS F 543 " --> pdb=" O VAL F 538 " (cutoff:3.500A) Processing sheet with id= CC, first strand: chain 'G' and resid 36 through 38 removed outlier: 5.188A pdb=" N ALA G 107 " --> pdb=" O TYR G 20 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LYS G 142 " --> pdb=" O SER G 125 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ILE G 127 " --> pdb=" O THR G 140 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N THR G 140 " --> pdb=" O ILE G 127 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N LYS G 129 " --> pdb=" O THR G 138 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N THR G 138 " --> pdb=" O LYS G 129 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N ALA G 85 " --> pdb=" O VAL G 42 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N VAL G 42 " --> pdb=" O ALA G 85 " (cutoff:3.500A) Processing sheet with id= CD, first strand: chain 'G' and resid 54 through 56 Processing sheet with id= CE, first strand: chain 'G' and resid 164 through 167 removed outlier: 3.918A pdb=" N THR G 165 " --> pdb=" O ALA G 184 " (cutoff:3.500A) Processing sheet with id= CF, first strand: chain 'G' and resid 178 through 180 Processing sheet with id= CG, first strand: chain 'G' and resid 195 through 199 removed outlier: 3.881A pdb=" N PHE G 235 " --> pdb=" O SER G 230 " (cutoff:3.500A) Processing sheet with id= CH, first strand: chain 'K' and resid 13 through 15 removed outlier: 3.769A pdb=" N ASP K 13 " --> pdb=" O SER K 45 " (cutoff:3.500A) Processing sheet with id= CI, first strand: chain 'K' and resid 21 through 24 Processing sheet with id= CJ, first strand: chain 'K' and resid 90 through 93 Processing sheet with id= CK, first strand: chain 'N' and resid 35 through 39 removed outlier: 6.704A pdb=" N VAL N 151 " --> pdb=" O GLU N 138 " (cutoff:3.500A) removed outlier: 4.715A pdb=" N CYS N 140 " --> pdb=" O SER N 149 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N SER N 149 " --> pdb=" O CYS N 140 " (cutoff:3.500A) Processing sheet with id= CL, first strand: chain 'N' and resid 49 through 51 Processing sheet with id= CM, first strand: chain 'Q' and resid 36 through 38 removed outlier: 4.786A pdb=" N ALA Q 107 " --> pdb=" O TYR Q 20 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N LYS Q 142 " --> pdb=" O SER Q 125 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ILE Q 127 " --> pdb=" O THR Q 140 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N THR Q 140 " --> pdb=" O ILE Q 127 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LYS Q 129 " --> pdb=" O THR Q 138 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N THR Q 138 " --> pdb=" O LYS Q 129 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N ALA Q 85 " --> pdb=" O VAL Q 42 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N VAL Q 42 " --> pdb=" O ALA Q 85 " (cutoff:3.500A) Processing sheet with id= CN, first strand: chain 'Q' and resid 54 through 56 Processing sheet with id= CO, first strand: chain 'Q' and resid 165 through 167 Processing sheet with id= CP, first strand: chain 'Q' and resid 178 through 181 removed outlier: 4.126A pdb=" N ILE Q 214 " --> pdb=" O LEU Q 181 " (cutoff:3.500A) Processing sheet with id= CQ, first strand: chain 'Q' and resid 222 through 230 removed outlier: 4.301A pdb=" N PHE Q 235 " --> pdb=" O SER Q 230 " (cutoff:3.500A) Processing sheet with id= CR, first strand: chain 'R' and resid 36 through 38 removed outlier: 5.518A pdb=" N ALA R 107 " --> pdb=" O TYR R 20 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N LYS R 142 " --> pdb=" O SER R 125 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ILE R 127 " --> pdb=" O THR R 140 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N THR R 140 " --> pdb=" O ILE R 127 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LYS R 129 " --> pdb=" O THR R 138 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N THR R 138 " --> pdb=" O LYS R 129 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N ALA R 85 " --> pdb=" O VAL R 42 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N VAL R 42 " --> pdb=" O ALA R 85 " (cutoff:3.500A) Processing sheet with id= CS, first strand: chain 'R' and resid 54 through 56 Processing sheet with id= CT, first strand: chain 'R' and resid 164 through 167 Processing sheet with id= CU, first strand: chain 'R' and resid 195 through 199 removed outlier: 3.978A pdb=" N PHE R 235 " --> pdb=" O SER R 230 " (cutoff:3.500A) Processing sheet with id= CV, first strand: chain 'S' and resid 36 through 38 removed outlier: 5.139A pdb=" N ALA S 107 " --> pdb=" O TYR S 20 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N LYS S 142 " --> pdb=" O SER S 125 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ILE S 127 " --> pdb=" O THR S 140 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR S 140 " --> pdb=" O ILE S 127 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N LYS S 129 " --> pdb=" O THR S 138 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N THR S 138 " --> pdb=" O LYS S 129 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N ALA S 85 " --> pdb=" O VAL S 42 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N VAL S 42 " --> pdb=" O ALA S 85 " (cutoff:3.500A) Processing sheet with id= CW, first strand: chain 'S' and resid 54 through 56 Processing sheet with id= CX, first strand: chain 'S' and resid 165 through 167 Processing sheet with id= CY, first strand: chain 'S' and resid 178 through 181 removed outlier: 4.167A pdb=" N ILE S 214 " --> pdb=" O LEU S 181 " (cutoff:3.500A) Processing sheet with id= CZ, first strand: chain 'S' and resid 195 through 199 removed outlier: 4.384A pdb=" N PHE S 235 " --> pdb=" O SER S 230 " (cutoff:3.500A) Processing sheet with id= DA, first strand: chain 'T' and resid 36 through 38 removed outlier: 5.220A pdb=" N ALA T 107 " --> pdb=" O TYR T 20 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N LYS T 142 " --> pdb=" O SER T 125 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N ILE T 127 " --> pdb=" O THR T 140 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N THR T 140 " --> pdb=" O ILE T 127 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N LYS T 129 " --> pdb=" O THR T 138 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N THR T 138 " --> pdb=" O LYS T 129 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N ALA T 85 " --> pdb=" O VAL T 42 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VAL T 42 " --> pdb=" O ALA T 85 " (cutoff:3.500A) Processing sheet with id= DB, first strand: chain 'T' and resid 54 through 56 Processing sheet with id= DC, first strand: chain 'T' and resid 164 through 168 Processing sheet with id= DD, first strand: chain 'T' and resid 195 through 199 removed outlier: 3.881A pdb=" N PHE T 235 " --> pdb=" O SER T 230 " (cutoff:3.500A) Processing sheet with id= DE, first strand: chain 'U' and resid 36 through 39 removed outlier: 4.444A pdb=" N LEU U 17 " --> pdb=" O LEU U 39 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N ALA U 107 " --> pdb=" O TYR U 20 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LYS U 142 " --> pdb=" O SER U 125 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ILE U 127 " --> pdb=" O THR U 140 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N THR U 140 " --> pdb=" O ILE U 127 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LYS U 129 " --> pdb=" O THR U 138 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N THR U 138 " --> pdb=" O LYS U 129 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N ALA U 85 " --> pdb=" O VAL U 42 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N VAL U 42 " --> pdb=" O ALA U 85 " (cutoff:3.500A) Processing sheet with id= DF, first strand: chain 'U' and resid 54 through 56 Processing sheet with id= DG, first strand: chain 'U' and resid 165 through 167 Processing sheet with id= DH, first strand: chain 'U' and resid 179 through 181 removed outlier: 4.033A pdb=" N ILE U 214 " --> pdb=" O LEU U 181 " (cutoff:3.500A) Processing sheet with id= DI, first strand: chain 'U' and resid 196 through 199 removed outlier: 4.258A pdb=" N PHE U 235 " --> pdb=" O SER U 230 " (cutoff:3.500A) Processing sheet with id= DJ, first strand: chain 'W' and resid 36 through 38 removed outlier: 5.291A pdb=" N ALA W 107 " --> pdb=" O TYR W 20 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N LYS W 142 " --> pdb=" O SER W 125 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ILE W 127 " --> pdb=" O THR W 140 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N THR W 140 " --> pdb=" O ILE W 127 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N LYS W 129 " --> pdb=" O THR W 138 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N THR W 138 " --> pdb=" O LYS W 129 " (cutoff:3.500A) removed outlier: 6.392A pdb=" N ALA W 85 " --> pdb=" O VAL W 42 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N VAL W 42 " --> pdb=" O ALA W 85 " (cutoff:3.500A) Processing sheet with id= DK, first strand: chain 'W' and resid 54 through 56 Processing sheet with id= DL, first strand: chain 'W' and resid 165 through 167 Processing sheet with id= DM, first strand: chain 'W' and resid 178 through 181 Processing sheet with id= DN, first strand: chain 'W' and resid 195 through 199 removed outlier: 3.992A pdb=" N PHE W 235 " --> pdb=" O SER W 230 " (cutoff:3.500A) Processing sheet with id= DO, first strand: chain 'X' and resid 36 through 38 removed outlier: 5.618A pdb=" N ALA X 107 " --> pdb=" O TYR X 20 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N LYS X 142 " --> pdb=" O SER X 125 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ILE X 127 " --> pdb=" O THR X 140 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N THR X 140 " --> pdb=" O ILE X 127 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N LYS X 129 " --> pdb=" O THR X 138 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N THR X 138 " --> pdb=" O LYS X 129 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N ALA X 85 " --> pdb=" O VAL X 42 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N VAL X 42 " --> pdb=" O ALA X 85 " (cutoff:3.500A) Processing sheet with id= DP, first strand: chain 'X' and resid 54 through 56 Processing sheet with id= DQ, first strand: chain 'X' and resid 165 through 167 Processing sheet with id= DR, first strand: chain 'X' and resid 178 through 181 removed outlier: 4.059A pdb=" N ILE X 214 " --> pdb=" O LEU X 181 " (cutoff:3.500A) Processing sheet with id= DS, first strand: chain 'X' and resid 222 through 230 removed outlier: 4.243A pdb=" N PHE X 235 " --> pdb=" O SER X 230 " (cutoff:3.500A) Processing sheet with id= DT, first strand: chain 'Y' and resid 13 through 15 removed outlier: 3.764A pdb=" N ASP Y 13 " --> pdb=" O SER Y 45 " (cutoff:3.500A) Processing sheet with id= DU, first strand: chain 'Y' and resid 21 through 24 Processing sheet with id= DV, first strand: chain 'Y' and resid 90 through 93 Processing sheet with id= DW, first strand: chain 'Z' and resid 85 through 89 removed outlier: 7.151A pdb=" N THR Z 115 " --> pdb=" O SER Z 200 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N TYR Z 202 " --> pdb=" O ARG Z 113 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N ARG Z 113 " --> pdb=" O TYR Z 202 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N GLU Z 204 " --> pdb=" O ARG Z 111 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG Z 111 " --> pdb=" O GLU Z 204 " (cutoff:3.500A) Processing sheet with id= DX, first strand: chain 'Z' and resid 179 through 183 removed outlier: 6.130A pdb=" N ILE Z 141 " --> pdb=" O THR Z 149 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N THR Z 149 " --> pdb=" O ILE Z 141 " (cutoff:3.500A) Processing sheet with id= DY, first strand: chain 'Z' and resid 311 through 313 Processing sheet with id= DZ, first strand: chain 'Z' and resid 348 through 352 Processing sheet with id= EA, first strand: chain 'Z' and resid 369 through 372 removed outlier: 4.050A pdb=" N TRP Z 369 " --> pdb=" O VAL Z 478 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N THR Z 587 " --> pdb=" O VAL Z 574 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N ILE Z 576 " --> pdb=" O ALA Z 585 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N ALA Z 585 " --> pdb=" O ILE Z 576 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLN Z 460 " --> pdb=" O GLN Z 590 " (cutoff:3.500A) Processing sheet with id= EB, first strand: chain 'Z' and resid 411 through 418 removed outlier: 3.673A pdb=" N GLU Z 411 " --> pdb=" O ASP Z 405 " (cutoff:3.500A) Processing sheet with id= EC, first strand: chain 'Z' and resid 532 through 534 removed outlier: 3.838A pdb=" N SER Z 557 " --> pdb=" O VAL Z 495 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N THR Z 506 " --> pdb=" O LEU Z 496 " (cutoff:3.500A) removed outlier: 5.130A pdb=" N VAL Z 498 " --> pdb=" O THR Z 504 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N THR Z 504 " --> pdb=" O VAL Z 498 " (cutoff:3.500A) Processing sheet with id= ED, first strand: chain 'Z' and resid 625 through 629 Processing sheet with id= EE, first strand: chain 'Z' and resid 705 through 711 removed outlier: 5.099A pdb=" N ASN Z 687 " --> pdb=" O THR Z 659 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N VAL Z 658 " --> pdb=" O LEU Z 667 " (cutoff:3.500A) removed outlier: 5.497A pdb=" N LEU Z 667 " --> pdb=" O VAL Z 658 " (cutoff:3.500A) Processing sheet with id= EF, first strand: chain 'Z' and resid 720 through 725 removed outlier: 3.572A pdb=" N GLN Z 728 " --> pdb=" O GLY Z 725 " (cutoff:3.500A) Processing sheet with id= EG, first strand: chain 'Z' and resid 801 through 805 removed outlier: 6.180A pdb=" N PHE Z 748 " --> pdb=" O TYR Z 765 " (cutoff:3.500A) removed outlier: 5.429A pdb=" N TYR Z 765 " --> pdb=" O PHE Z 748 " (cutoff:3.500A) Processing sheet with id= EH, first strand: chain 'Z' and resid 29 through 32 Processing sheet with id= EI, first strand: chain 'Z' and resid 535 through 539 removed outlier: 7.183A pdb=" N LYS Z 545 " --> pdb=" O GLN Z 536 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N VAL Z 538 " --> pdb=" O LYS Z 543 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LYS Z 543 " --> pdb=" O VAL Z 538 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'd' and resid 36 through 38 removed outlier: 5.174A pdb=" N ALA d 107 " --> pdb=" O TYR d 20 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N LYS d 142 " --> pdb=" O SER d 125 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ILE d 127 " --> pdb=" O THR d 140 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N THR d 140 " --> pdb=" O ILE d 127 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N LYS d 129 " --> pdb=" O THR d 138 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N THR d 138 " --> pdb=" O LYS d 129 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N ALA d 85 " --> pdb=" O VAL d 42 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N VAL d 42 " --> pdb=" O ALA d 85 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'd' and resid 54 through 56 Processing sheet with id= 6, first strand: chain 'd' and resid 164 through 167 removed outlier: 3.889A pdb=" N THR d 165 " --> pdb=" O ALA d 184 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'd' and resid 178 through 180 Processing sheet with id= 8, first strand: chain 'd' and resid 195 through 199 removed outlier: 3.892A pdb=" N PHE d 235 " --> pdb=" O SER d 230 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'e' and resid 13 through 15 removed outlier: 3.857A pdb=" N ASP e 13 " --> pdb=" O SER e 45 " (cutoff:3.500A) Processing sheet with id= :, first strand: chain 'e' and resid 21 through 24 Processing sheet with id= ;, first strand: chain 'e' and resid 90 through 93 Processing sheet with id= <, first strand: chain 'f' and resid 35 through 39 removed outlier: 6.712A pdb=" N VAL f 151 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N CYS f 140 " --> pdb=" O SER f 149 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N SER f 149 " --> pdb=" O CYS f 140 " (cutoff:3.500A) Processing sheet with id= =, first strand: chain 'f' and resid 49 through 51 removed outlier: 3.558A pdb=" N VAL f 49 " --> pdb=" O TYR f 56 " (cutoff:3.500A) Processing sheet with id= >, first strand: chain 'i' and resid 36 through 38 removed outlier: 4.753A pdb=" N ALA i 107 " --> pdb=" O TYR i 20 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N LYS i 142 " --> pdb=" O SER i 125 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ILE i 127 " --> pdb=" O THR i 140 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N THR i 140 " --> pdb=" O ILE i 127 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N LYS i 129 " --> pdb=" O THR i 138 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N THR i 138 " --> pdb=" O LYS i 129 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ALA i 85 " --> pdb=" O VAL i 42 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N VAL i 42 " --> pdb=" O ALA i 85 " (cutoff:3.500A) Processing sheet with id= ?, first strand: chain 'i' and resid 54 through 56 Processing sheet with id= @, first strand: chain 'i' and resid 165 through 167 Processing sheet with id= A, first strand: chain 'i' and resid 178 through 181 removed outlier: 3.731A pdb=" N ILE i 214 " --> pdb=" O LEU i 181 " (cutoff:3.500A) Processing sheet with id= (, first strand: chain 'i' and resid 222 through 230 removed outlier: 4.246A pdb=" N PHE i 235 " --> pdb=" O SER i 230 " (cutoff:3.500A) Processing sheet with id= ), first strand: chain 'j' and resid 36 through 38 removed outlier: 5.401A pdb=" N ALA j 107 " --> pdb=" O TYR j 20 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N LYS j 142 " --> pdb=" O SER j 125 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N ILE j 127 " --> pdb=" O THR j 140 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N THR j 140 " --> pdb=" O ILE j 127 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N LYS j 129 " --> pdb=" O THR j 138 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N THR j 138 " --> pdb=" O LYS j 129 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N ALA j 85 " --> pdb=" O VAL j 42 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N VAL j 42 " --> pdb=" O ALA j 85 " (cutoff:3.500A) Processing sheet with id= *, first strand: chain 'j' and resid 54 through 56 Processing sheet with id= +, first strand: chain 'j' and resid 164 through 167 Processing sheet with id= ,, first strand: chain 'j' and resid 195 through 199 removed outlier: 3.977A pdb=" N PHE j 235 " --> pdb=" O SER j 230 " (cutoff:3.500A) Processing sheet with id= -, first strand: chain 'k' and resid 36 through 39 removed outlier: 4.541A pdb=" N LEU k 17 " --> pdb=" O LEU k 39 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N ALA k 107 " --> pdb=" O TYR k 20 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N LYS k 142 " --> pdb=" O SER k 125 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N ILE k 127 " --> pdb=" O THR k 140 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N THR k 140 " --> pdb=" O ILE k 127 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N LYS k 129 " --> pdb=" O THR k 138 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N THR k 138 " --> pdb=" O LYS k 129 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ALA k 85 " --> pdb=" O VAL k 42 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N VAL k 42 " --> pdb=" O ALA k 85 " (cutoff:3.500A) Processing sheet with id= ., first strand: chain 'k' and resid 54 through 56 Processing sheet with id= /, first strand: chain 'k' and resid 165 through 167 Processing sheet with id= 0, first strand: chain 'k' and resid 178 through 181 removed outlier: 4.083A pdb=" N ILE k 214 " --> pdb=" O LEU k 181 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'k' and resid 195 through 199 removed outlier: 4.438A pdb=" N PHE k 235 " --> pdb=" O SER k 230 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'l' and resid 36 through 38 removed outlier: 5.174A pdb=" N ALA l 107 " --> pdb=" O TYR l 20 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N LYS l 142 " --> pdb=" O SER l 125 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N ILE l 127 " --> pdb=" O THR l 140 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N THR l 140 " --> pdb=" O ILE l 127 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N LYS l 129 " --> pdb=" O THR l 138 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N THR l 138 " --> pdb=" O LYS l 129 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N ALA l 85 " --> pdb=" O VAL l 42 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N VAL l 42 " --> pdb=" O ALA l 85 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'l' and resid 54 through 56 Processing sheet with id= 4, first strand: chain 'l' and resid 164 through 167 Processing sheet with id= 5, first strand: chain 'l' and resid 195 through 199 removed outlier: 3.910A pdb=" N PHE l 235 " --> pdb=" O SER l 230 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'n' and resid 36 through 39 removed outlier: 4.807A pdb=" N LEU n 17 " --> pdb=" O LEU n 39 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ALA n 107 " --> pdb=" O TYR n 20 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LYS n 142 " --> pdb=" O SER n 125 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ILE n 127 " --> pdb=" O THR n 140 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N THR n 140 " --> pdb=" O ILE n 127 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LYS n 129 " --> pdb=" O THR n 138 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N THR n 138 " --> pdb=" O LYS n 129 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N ALA n 85 " --> pdb=" O VAL n 42 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N VAL n 42 " --> pdb=" O ALA n 85 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'n' and resid 54 through 56 Processing sheet with id= 8, first strand: chain 'n' and resid 165 through 167 Processing sheet with id= 9, first strand: chain 'n' and resid 179 through 181 removed outlier: 4.025A pdb=" N ILE n 214 " --> pdb=" O LEU n 181 " (cutoff:3.500A) Processing sheet with id= :, first strand: chain 'n' and resid 222 through 230 removed outlier: 4.207A pdb=" N PHE n 235 " --> pdb=" O SER n 230 " (cutoff:3.500A) Processing sheet with id= ;, first strand: chain 'o' and resid 36 through 38 removed outlier: 5.245A pdb=" N ALA o 107 " --> pdb=" O TYR o 20 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N LYS o 142 " --> pdb=" O SER o 125 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ILE o 127 " --> pdb=" O THR o 140 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N THR o 140 " --> pdb=" O ILE o 127 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N LYS o 129 " --> pdb=" O THR o 138 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N THR o 138 " --> pdb=" O LYS o 129 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N ALA o 85 " --> pdb=" O VAL o 42 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N VAL o 42 " --> pdb=" O ALA o 85 " (cutoff:3.500A) Processing sheet with id= <, first strand: chain 'o' and resid 54 through 56 Processing sheet with id= =, first strand: chain 'o' and resid 165 through 167 Processing sheet with id= >, first strand: chain 'o' and resid 178 through 181 Processing sheet with id= ?, first strand: chain 'o' and resid 195 through 199 removed outlier: 4.054A pdb=" N PHE o 235 " --> pdb=" O SER o 230 " (cutoff:3.500A) 2305 hydrogen bonds defined for protein. 6138 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: 34.42 Time building geometry restraints manager: 23.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.38: 29894 1.38 - 1.61: 48553 1.61 - 1.83: 471 1.83 - 2.06: 0 2.06 - 2.28: 36 Bond restraints: 78954 Sorted by residual: bond pdb=" C PRO I 190 " pdb=" O PRO I 190 " ideal model delta sigma weight residual 1.233 1.158 0.075 1.19e-02 7.06e+03 3.94e+01 bond pdb=" C PRO P 190 " pdb=" O PRO P 190 " ideal model delta sigma weight residual 1.233 1.167 0.066 1.21e-02 6.83e+03 2.96e+01 bond pdb=" CA SER J 527 " pdb=" CB SER J 527 " ideal model delta sigma weight residual 1.529 1.483 0.046 1.02e-02 9.61e+03 2.02e+01 bond pdb=" N PRO I 190 " pdb=" CA PRO I 190 " ideal model delta sigma weight residual 1.466 1.421 0.045 1.24e-02 6.50e+03 1.31e+01 bond pdb=" N PRO F 530 " pdb=" CA PRO F 530 " ideal model delta sigma weight residual 1.472 1.429 0.042 1.17e-02 7.31e+03 1.29e+01 ... (remaining 78949 not shown) Histogram of bond angle deviations from ideal: 73.62 - 85.73: 36 85.73 - 97.85: 1 97.85 - 109.97: 13146 109.97 - 122.09: 75970 122.09 - 134.21: 18427 Bond angle restraints: 107580 Sorted by residual: angle pdb=" N PRO I 190 " pdb=" CA PRO I 190 " pdb=" CB PRO I 190 " ideal model delta sigma weight residual 103.35 97.75 5.60 8.70e-01 1.32e+00 4.14e+01 angle pdb=" N PRO X 187 " pdb=" CA PRO X 187 " pdb=" C PRO X 187 " ideal model delta sigma weight residual 112.47 99.67 12.80 2.06e+00 2.36e-01 3.86e+01 angle pdb=" C PRO Z 740 " pdb=" CA PRO Z 740 " pdb=" CB PRO Z 740 " ideal model delta sigma weight residual 111.56 101.83 9.73 1.65e+00 3.67e-01 3.48e+01 angle pdb=" CB GLU Z 134 " pdb=" CG GLU Z 134 " pdb=" CD GLU Z 134 " ideal model delta sigma weight residual 112.60 121.76 -9.16 1.70e+00 3.46e-01 2.90e+01 angle pdb=" CB GLU J 134 " pdb=" CG GLU J 134 " pdb=" CD GLU J 134 " ideal model delta sigma weight residual 112.60 121.72 -9.12 1.70e+00 3.46e-01 2.88e+01 ... (remaining 107575 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 39818 17.97 - 35.95: 4910 35.95 - 53.92: 1592 53.92 - 71.89: 346 71.89 - 89.86: 92 Dihedral angle restraints: 46758 sinusoidal: 17643 harmonic: 29115 Sorted by residual: dihedral pdb=" CA ARG Z 175 " pdb=" C ARG Z 175 " pdb=" N PRO Z 176 " pdb=" CA PRO Z 176 " ideal model delta harmonic sigma weight residual 180.00 145.67 34.33 0 5.00e+00 4.00e-02 4.71e+01 dihedral pdb=" CA ARG F 175 " pdb=" C ARG F 175 " pdb=" N PRO F 176 " pdb=" CA PRO F 176 " ideal model delta harmonic sigma weight residual 180.00 146.46 33.54 0 5.00e+00 4.00e-02 4.50e+01 dihedral pdb=" CA ARG J 175 " pdb=" C ARG J 175 " pdb=" N PRO J 176 " pdb=" CA PRO J 176 " ideal model delta harmonic sigma weight residual 180.00 146.76 33.24 0 5.00e+00 4.00e-02 4.42e+01 ... (remaining 46755 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.121: 12228 0.121 - 0.241: 153 0.241 - 0.362: 2 0.362 - 0.482: 0 0.482 - 0.603: 1 Chirality restraints: 12384 Sorted by residual: chirality pdb=" CB VAL P 188 " pdb=" CA VAL P 188 " pdb=" CG1 VAL P 188 " pdb=" CG2 VAL P 188 " both_signs ideal model delta sigma weight residual False -2.63 -2.03 -0.60 2.00e-01 2.50e+01 9.08e+00 chirality pdb=" CB VAL I 188 " pdb=" CA VAL I 188 " pdb=" CG1 VAL I 188 " pdb=" CG2 VAL I 188 " both_signs ideal model delta sigma weight residual False -2.63 -2.31 -0.32 2.00e-01 2.50e+01 2.50e+00 chirality pdb=" CA ASP U 64 " pdb=" N ASP U 64 " pdb=" C ASP U 64 " pdb=" CB ASP U 64 " both_signs ideal model delta sigma weight residual False 2.51 2.76 -0.25 2.00e-01 2.50e+01 1.59e+00 ... (remaining 12381 not shown) Planarity restraints: 13893 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL C 209 " -0.018 2.00e-02 2.50e+03 3.69e-02 1.36e+01 pdb=" C VAL C 209 " 0.064 2.00e-02 2.50e+03 pdb=" O VAL C 209 " -0.024 2.00e-02 2.50e+03 pdb=" N SER C 210 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN P 187 " -0.018 2.00e-02 2.50e+03 3.66e-02 1.34e+01 pdb=" C ASN P 187 " 0.063 2.00e-02 2.50e+03 pdb=" O ASN P 187 " -0.024 2.00e-02 2.50e+03 pdb=" N VAL P 188 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU J 134 " 0.017 2.00e-02 2.50e+03 3.35e-02 1.12e+01 pdb=" C GLU J 134 " -0.058 2.00e-02 2.50e+03 pdb=" O GLU J 134 " 0.022 2.00e-02 2.50e+03 pdb=" N VAL J 135 " 0.019 2.00e-02 2.50e+03 ... (remaining 13890 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.63: 1618 2.63 - 3.20: 67405 3.20 - 3.77: 119318 3.77 - 4.33: 168159 4.33 - 4.90: 281969 Nonbonded interactions: 638469 Sorted by model distance: nonbonded pdb=" O SER B 210 " pdb=" OG1 THR B 213 " model vdw 2.066 2.440 nonbonded pdb=" O PHE l 185 " pdb=" OG1 THR l 191 " model vdw 2.076 2.440 nonbonded pdb=" O SER i 210 " pdb=" OG1 THR i 213 " model vdw 2.082 2.440 nonbonded pdb=" O SER Q 210 " pdb=" OG1 THR Q 213 " model vdw 2.083 2.440 nonbonded pdb=" OD1 ASP W 44 " pdb=" OG1 THR W 83 " model vdw 2.152 2.440 ... (remaining 638464 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 4 through 246) selection = (chain 'B' and resid 4 through 246) selection = (chain 'C' and resid 4 through 246) selection = chain 'D' selection = chain 'G' selection = (chain 'Q' and resid 4 through 246) selection = (chain 'R' and resid 4 through 246) selection = (chain 'S' and resid 4 through 246) selection = (chain 'T' and resid 4 through 246) selection = (chain 'U' and resid 4 through 246) selection = chain 'V' selection = (chain 'W' and resid 4 through 246) selection = chain 'X' selection = (chain 'a' and resid 4 through 246) selection = (chain 'b' and resid 4 through 246) selection = (chain 'c' and resid 4 through 246) selection = chain 'd' selection = (chain 'i' and resid 4 through 246) selection = (chain 'j' and resid 4 through 246) selection = (chain 'k' and resid 4 through 246) selection = (chain 'l' and resid 4 through 246) selection = (chain 'n' and resid 4 through 246) selection = (chain 'o' and resid 4 through 246) selection = chain 'v' } ncs_group { reference = chain 'E' selection = chain 'K' selection = chain 'M' selection = chain 'Y' selection = chain 'e' selection = chain 'm' } ncs_group { reference = chain 'F' selection = chain 'J' selection = chain 'Z' } ncs_group { reference = chain 'H' selection = chain 'O' selection = chain 'g' } ncs_group { reference = chain 'I' selection = chain 'P' selection = chain 'h' } ncs_group { reference = chain 'L' selection = chain 'N' selection = chain 'f' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.020 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: 0.100 Extract box with map and model: 24.100 Check model and map are aligned: 0.850 Set scattering table: 0.530 Process input model: 173.930 Find NCS groups from input model: 4.350 Set up NCS constraints: 0.500 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 221.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8474 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 : 0.003 0.075 78954 Z= 0.209 Angle : 0.642 12.987 107580 Z= 0.342 Chirality : 0.046 0.603 12384 Planarity : 0.005 0.077 13893 Dihedral : 18.221 89.863 28110 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 11.71 Ramachandran Plot: Outliers : 0.57 % Allowed : 7.12 % Favored : 92.31 % Rotamer: Outliers : 7.67 % Allowed : 29.80 % Favored : 62.52 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.67 (0.08), residues: 10164 helix: -0.12 (0.17), residues: 957 sheet: -0.45 (0.08), residues: 4008 loop : -1.86 (0.08), residues: 5199 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP Y 89 HIS 0.003 0.001 HIS J 9 PHE 0.021 0.001 PHE I 117 TYR 0.019 0.001 TYR Z 726 ARG 0.017 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1356 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 641 poor density : 715 time to evaluate : 6.659 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: J 531 VAL cc_start: 0.8099 (m) cc_final: 0.7819 (p) REVERT: H 844 ASP cc_start: 0.8340 (m-30) cc_final: 0.8059 (m-30) REVERT: B 148 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7918 (ttt90) REVERT: O 844 ASP cc_start: 0.8170 (m-30) cc_final: 0.7920 (m-30) REVERT: Z 740 PRO cc_start: 0.8907 (OUTLIER) cc_final: 0.8672 (Cg_endo) REVERT: e 95 MET cc_start: 0.9173 (mmm) cc_final: 0.8942 (mmt) REVERT: g 844 ASP cc_start: 0.8537 (m-30) cc_final: 0.8263 (m-30) REVERT: l 53 GLU cc_start: 0.8643 (pt0) cc_final: 0.8405 (pt0) REVERT: l 57 ASP cc_start: 0.8401 (t0) cc_final: 0.7909 (t0) outliers start: 641 outliers final: 578 residues processed: 1320 average time/residue: 1.2780 time to fit residues: 2359.3138 Evaluate side-chains 1273 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 580 poor density : 693 time to evaluate : 6.274 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 37 SER Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 150 SER Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain V residue 232 ASN Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 90 SER Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 30 ILE Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 59 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 138 LEU Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 197 THR Chi-restraints excluded: chain J residue 206 ILE Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 330 THR Chi-restraints excluded: chain J residue 367 LYS Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 404 ILE Chi-restraints excluded: chain J residue 456 LEU Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 469 GLU Chi-restraints excluded: chain J residue 502 THR Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 529 ASN Chi-restraints excluded: chain J residue 535 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 555 GLU Chi-restraints excluded: chain J residue 565 THR Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 651 SER Chi-restraints excluded: chain J residue 676 THR Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain J residue 778 ASN Chi-restraints excluded: chain J residue 801 VAL Chi-restraints excluded: chain v residue 31 LEU Chi-restraints excluded: chain v residue 68 THR Chi-restraints excluded: chain v residue 81 SER Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 136 VAL Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain v residue 196 ARG Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain m residue 16 SER Chi-restraints excluded: chain m residue 20 VAL Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 49 SER Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain m residue 101 SER Chi-restraints excluded: chain m residue 106 GLN Chi-restraints excluded: chain L residue 80 THR Chi-restraints excluded: chain L residue 97 SER Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 141 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 185 SER Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 212 CYS Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 200 SER Chi-restraints excluded: chain I residue 203 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 208 SER Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 148 ARG Chi-restraints excluded: chain B residue 180 THR Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain b residue 51 THR Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 126 SER Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 171 THR Chi-restraints excluded: chain A residue 180 THR Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 45 LEU Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 54 SER Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 150 SER Chi-restraints excluded: chain a residue 180 THR Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 23 SER Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 46 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain c residue 37 SER Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 37 SER Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 10 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 49 SER Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 241 ARG Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 257 SER Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 281 THR Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 373 ARG Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 381 ASP Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 461 THR Chi-restraints excluded: chain F residue 465 SER Chi-restraints excluded: chain F residue 502 THR Chi-restraints excluded: chain F residue 511 ILE Chi-restraints excluded: chain F residue 518 THR Chi-restraints excluded: chain F residue 527 SER Chi-restraints excluded: chain F residue 529 ASN Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 640 ARG Chi-restraints excluded: chain F residue 651 SER Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 676 THR Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 801 VAL Chi-restraints excluded: chain G residue 54 SER Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain G residue 219 VAL Chi-restraints excluded: chain K residue 16 SER Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 30 SER Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 74 THR Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain K residue 101 SER Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 167 ILE Chi-restraints excluded: chain N residue 185 SER Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain N residue 212 CYS Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 207 ILE Chi-restraints excluded: chain P residue 208 SER Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 46 THR Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 116 THR Chi-restraints excluded: chain Q residue 127 ILE Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 230 SER Chi-restraints excluded: chain Q residue 232 ASN Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 150 SER Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 217 ASN Chi-restraints excluded: chain R residue 230 SER Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 80 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 126 SER Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 174 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 15 THR Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 207 VAL Chi-restraints excluded: chain T residue 215 THR Chi-restraints excluded: chain U residue 23 SER Chi-restraints excluded: chain U residue 35 ASP Chi-restraints excluded: chain U residue 41 LYS Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 37 SER Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 165 THR Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 37 SER Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 66 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 127 ILE Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 208 SER Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 43 THR Chi-restraints excluded: chain Y residue 46 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 15 LYS Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 59 THR Chi-restraints excluded: chain Z residue 115 THR Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 138 LEU Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 197 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 257 SER Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 469 GLU Chi-restraints excluded: chain Z residue 502 THR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 529 ASN Chi-restraints excluded: chain Z residue 535 VAL Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 596 GLU Chi-restraints excluded: chain Z residue 617 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 631 ASP Chi-restraints excluded: chain Z residue 646 VAL Chi-restraints excluded: chain Z residue 651 SER Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 740 PRO Chi-restraints excluded: chain Z residue 756 ILE Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain Z residue 794 THR Chi-restraints excluded: chain Z residue 801 VAL Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 68 THR Chi-restraints excluded: chain d residue 70 THR Chi-restraints excluded: chain d residue 81 SER Chi-restraints excluded: chain d residue 83 THR Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain d residue 219 VAL Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 22 LYS Chi-restraints excluded: chain e residue 30 SER Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 74 THR Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 80 THR Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 141 SER Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 154 THR Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 185 SER Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain f residue 212 CYS Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 145 SER Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain h residue 207 ILE Chi-restraints excluded: chain h residue 208 SER Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 76 SER Chi-restraints excluded: chain i residue 79 ASP Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 110 ILE Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 180 THR Chi-restraints excluded: chain i residue 191 THR Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 217 ASN Chi-restraints excluded: chain i residue 230 SER Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain i residue 243 VAL Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 21 LYS Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 165 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain j residue 213 THR Chi-restraints excluded: chain j residue 217 ASN Chi-restraints excluded: chain j residue 230 SER Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 136 VAL Chi-restraints excluded: chain k residue 141 VAL Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 54 SER Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 150 SER Chi-restraints excluded: chain l residue 186 GLN Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 23 SER Chi-restraints excluded: chain n residue 35 ASP Chi-restraints excluded: chain n residue 41 LYS Chi-restraints excluded: chain n residue 45 LEU Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 117 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 33 ASP Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 213 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 851 optimal weight: 0.0970 chunk 764 optimal weight: 0.7980 chunk 423 optimal weight: 0.8980 chunk 260 optimal weight: 8.9990 chunk 515 optimal weight: 6.9990 chunk 408 optimal weight: 3.9990 chunk 790 optimal weight: 9.9990 chunk 305 optimal weight: 4.9990 chunk 480 optimal weight: 0.9980 chunk 588 optimal weight: 6.9990 chunk 915 optimal weight: 2.9990 overall best weight: 1.1580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 235 ASN J 372 ASN ** J 407 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 29 ASN b 101 ASN ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 237 HIS ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 839 GLN ** P 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 217 GLN i 29 ASN ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 29 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** l 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8478 moved from start: 0.0319 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 78954 Z= 0.196 Angle : 0.558 10.438 107580 Z= 0.290 Chirality : 0.045 0.374 12384 Planarity : 0.004 0.072 13893 Dihedral : 9.049 74.928 11714 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 10.93 Ramachandran Plot: Outliers : 0.48 % Allowed : 7.43 % Favored : 92.09 % Rotamer: Outliers : 7.77 % Allowed : 28.57 % Favored : 63.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.60 (0.08), residues: 10164 helix: 0.07 (0.18), residues: 936 sheet: -0.45 (0.08), residues: 4122 loop : -1.81 (0.08), residues: 5106 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP K 89 HIS 0.004 0.001 HIS J 9 PHE 0.018 0.001 PHE I 117 TYR 0.015 0.001 TYR Z 426 ARG 0.010 0.000 ARG E 24 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1383 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 649 poor density : 734 time to evaluate : 6.578 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: J 329 LEU cc_start: 0.9331 (OUTLIER) cc_final: 0.9083 (mt) REVERT: J 675 GLU cc_start: 0.8585 (OUTLIER) cc_final: 0.7853 (mm-30) REVERT: J 726 TYR cc_start: 0.7833 (t80) cc_final: 0.7549 (t80) REVERT: m 106 GLN cc_start: 0.8601 (OUTLIER) cc_final: 0.8103 (tt0) REVERT: L 124 TYR cc_start: 0.8672 (OUTLIER) cc_final: 0.8090 (m-80) REVERT: H 844 ASP cc_start: 0.8290 (m-30) cc_final: 0.7947 (m-30) REVERT: B 202 LYS cc_start: 0.6407 (OUTLIER) cc_final: 0.5712 (tptt) REVERT: b 96 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.9002 (tp) REVERT: a 185 PHE cc_start: 0.3863 (OUTLIER) cc_final: 0.3456 (t80) REVERT: c 35 ASP cc_start: 0.8009 (OUTLIER) cc_final: 0.7725 (t0) REVERT: c 84 LEU cc_start: 0.8156 (OUTLIER) cc_final: 0.7908 (pt) REVERT: c 212 MET cc_start: 0.1864 (OUTLIER) cc_final: 0.1384 (tpt) REVERT: E 78 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.8328 (mm-30) REVERT: F 134 GLU cc_start: 0.7137 (tm-30) cc_final: 0.6691 (tm-30) REVERT: F 507 LEU cc_start: 0.7866 (OUTLIER) cc_final: 0.7341 (mt) REVERT: N 95 MET cc_start: 0.8897 (OUTLIER) cc_final: 0.8384 (mmp) REVERT: O 844 ASP cc_start: 0.8189 (m-30) cc_final: 0.7895 (m-30) REVERT: Q 31 LEU cc_start: 0.8554 (OUTLIER) cc_final: 0.8223 (mm) REVERT: Q 64 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7710 (p0) REVERT: T 90 GLU cc_start: 0.8465 (OUTLIER) cc_final: 0.8094 (pt0) REVERT: W 43 LYS cc_start: 0.8059 (OUTLIER) cc_final: 0.7719 (mmpt) REVERT: Y 88 LYS cc_start: 0.8830 (OUTLIER) cc_final: 0.8296 (mmmm) REVERT: Z 187 ASP cc_start: 0.8765 (OUTLIER) cc_final: 0.8393 (m-30) REVERT: Z 675 GLU cc_start: 0.8563 (OUTLIER) cc_final: 0.7607 (mm-30) REVERT: d 96 LEU cc_start: 0.9307 (OUTLIER) cc_final: 0.8918 (tp) REVERT: d 212 MET cc_start: 0.2227 (tmt) cc_final: 0.1954 (tmm) REVERT: e 1 MET cc_start: 0.5669 (OUTLIER) cc_final: 0.5297 (tmm) REVERT: e 2 LYS cc_start: 0.7578 (OUTLIER) cc_final: 0.7285 (tttm) REVERT: e 78 GLU cc_start: 0.8819 (OUTLIER) cc_final: 0.8440 (mt-10) REVERT: f 95 MET cc_start: 0.8949 (OUTLIER) cc_final: 0.8500 (mmp) REVERT: g 844 ASP cc_start: 0.8554 (m-30) cc_final: 0.8278 (m-30) REVERT: i 64 ASP cc_start: 0.7772 (OUTLIER) cc_final: 0.7249 (p0) REVERT: i 151 MET cc_start: 0.8988 (OUTLIER) cc_final: 0.8717 (mmm) REVERT: i 202 LYS cc_start: 0.5195 (OUTLIER) cc_final: 0.4082 (ptpp) REVERT: l 53 GLU cc_start: 0.8644 (pt0) cc_final: 0.8408 (pt0) REVERT: l 57 ASP cc_start: 0.8436 (t0) cc_final: 0.7919 (t0) REVERT: n 97 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8971 (mm) REVERT: o 164 MET cc_start: 0.0830 (mmm) cc_final: 0.0559 (mmm) REVERT: o 225 ASN cc_start: 0.1587 (OUTLIER) cc_final: 0.1348 (t0) outliers start: 649 outliers final: 391 residues processed: 1273 average time/residue: 1.3775 time to fit residues: 2419.1681 Evaluate side-chains 1124 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 703 time to evaluate : 6.256 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 465 SER Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 91 GLN Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 13 ASP Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 88 LYS Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain m residue 106 GLN Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 202 LYS Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain b residue 51 THR Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 96 LEU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain c residue 35 ASP Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 91 SER Chi-restraints excluded: chain E residue 103 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain F residue 10 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 529 ASN Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 676 THR Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 175 TYR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 17 LEU Chi-restraints excluded: chain Q residue 31 LEU Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 116 THR Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 232 ASN Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 93 GLN Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 165 THR Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 66 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 150 SER Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 197 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 631 ASP Chi-restraints excluded: chain Z residue 646 VAL Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain Z residue 778 ASN Chi-restraints excluded: chain d residue 70 THR Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 96 LEU Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 151 MET Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 104 ASP Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 141 VAL Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 225 ASN Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 508 optimal weight: 4.9990 chunk 284 optimal weight: 40.0000 chunk 761 optimal weight: 5.9990 chunk 623 optimal weight: 9.9990 chunk 252 optimal weight: 5.9990 chunk 917 optimal weight: 4.9990 chunk 990 optimal weight: 9.9990 chunk 816 optimal weight: 4.9990 chunk 909 optimal weight: 30.0000 chunk 312 optimal weight: 7.9990 chunk 735 optimal weight: 6.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 235 ASN J 332 GLN J 372 ASN J 407 ASN v 217 ASN ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 GLN b 29 ASN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN c 74 GLN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 372 ASN F 397 ASN ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 217 ASN ** P 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 101 ASN W 94 GLN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 372 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 38 ASN ** h 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 29 ASN ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 29 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 217 ASN ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** l 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 225 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8575 moved from start: 0.1063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.110 78954 Z= 0.660 Angle : 0.764 12.492 107580 Z= 0.401 Chirality : 0.053 0.400 12384 Planarity : 0.006 0.088 13893 Dihedral : 8.856 68.246 11341 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 13.42 Ramachandran Plot: Outliers : 0.60 % Allowed : 8.61 % Favored : 90.79 % Rotamer: Outliers : 10.75 % Allowed : 26.19 % Favored : 63.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: -2.07 (0.08), residues: 10164 helix: -0.53 (0.16), residues: 951 sheet: -0.71 (0.08), residues: 4032 loop : -2.12 (0.08), residues: 5181 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP m 89 HIS 0.009 0.002 HIS J 604 PHE 0.025 0.003 PHE v 120 TYR 0.024 0.002 TYR F 426 ARG 0.009 0.001 ARG n 121 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1599 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 898 poor density : 701 time to evaluate : 6.559 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: M 78 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.8153 (mm-30) REVERT: M 88 LYS cc_start: 0.9019 (OUTLIER) cc_final: 0.8539 (mmmm) REVERT: M 92 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.8208 (ttp-170) REVERT: J 329 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.8949 (mt) REVERT: J 543 LYS cc_start: 0.9030 (OUTLIER) cc_final: 0.8709 (mppt) REVERT: J 648 LYS cc_start: 0.9217 (OUTLIER) cc_final: 0.8971 (ttpp) REVERT: J 665 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7839 (mm-30) REVERT: J 675 GLU cc_start: 0.8736 (OUTLIER) cc_final: 0.7977 (mm-30) REVERT: J 726 TYR cc_start: 0.7931 (t80) cc_final: 0.7693 (t80) REVERT: v 96 LEU cc_start: 0.9469 (OUTLIER) cc_final: 0.9226 (tp) REVERT: m 106 GLN cc_start: 0.8817 (OUTLIER) cc_final: 0.8294 (tt0) REVERT: L 124 TYR cc_start: 0.8844 (OUTLIER) cc_final: 0.8175 (m-80) REVERT: L 143 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8760 (tp) REVERT: L 213 LYS cc_start: 0.9153 (OUTLIER) cc_final: 0.8792 (mttp) REVERT: H 844 ASP cc_start: 0.8730 (m-30) cc_final: 0.8439 (m-30) REVERT: B 90 GLU cc_start: 0.8060 (tm-30) cc_final: 0.7856 (tm-30) REVERT: B 139 ARG cc_start: 0.9098 (OUTLIER) cc_final: 0.8158 (ttm-80) REVERT: B 202 LYS cc_start: 0.6202 (OUTLIER) cc_final: 0.5476 (tptt) REVERT: b 21 LYS cc_start: 0.8967 (OUTLIER) cc_final: 0.8738 (ptmm) REVERT: a 101 ASN cc_start: 0.8771 (OUTLIER) cc_final: 0.8404 (t0) REVERT: a 185 PHE cc_start: 0.4091 (OUTLIER) cc_final: 0.3595 (t80) REVERT: C 126 SER cc_start: 0.9315 (OUTLIER) cc_final: 0.9012 (p) REVERT: C 148 ARG cc_start: 0.8450 (OUTLIER) cc_final: 0.7959 (tpt90) REVERT: c 35 ASP cc_start: 0.8124 (OUTLIER) cc_final: 0.7798 (t0) REVERT: c 84 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.7945 (pt) REVERT: c 90 GLU cc_start: 0.8631 (OUTLIER) cc_final: 0.8296 (pp20) REVERT: c 91 GLN cc_start: 0.8804 (OUTLIER) cc_final: 0.8262 (pm20) REVERT: c 212 MET cc_start: 0.2131 (OUTLIER) cc_final: 0.1701 (tpt) REVERT: D 38 ARG cc_start: 0.9238 (OUTLIER) cc_final: 0.8725 (ttt90) REVERT: D 66 ASP cc_start: 0.8971 (OUTLIER) cc_final: 0.8713 (m-30) REVERT: E 24 ARG cc_start: 0.8739 (ttm-80) cc_final: 0.8429 (ttm110) REVERT: E 78 GLU cc_start: 0.8839 (OUTLIER) cc_final: 0.8361 (mm-30) REVERT: F 134 GLU cc_start: 0.7424 (tm-30) cc_final: 0.6959 (tm-30) REVERT: F 329 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.9077 (mt) REVERT: F 456 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8542 (tp) REVERT: F 458 GLU cc_start: 0.8896 (OUTLIER) cc_final: 0.7411 (mp0) REVERT: F 507 LEU cc_start: 0.8005 (OUTLIER) cc_final: 0.7292 (mt) REVERT: F 513 LEU cc_start: 0.8496 (mt) cc_final: 0.8277 (mt) REVERT: F 719 ARG cc_start: 0.7518 (OUTLIER) cc_final: 0.6176 (ptp-170) REVERT: K 1 MET cc_start: 0.6154 (OUTLIER) cc_final: 0.5749 (tmm) REVERT: K 58 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.9002 (tp) REVERT: N 95 MET cc_start: 0.8982 (OUTLIER) cc_final: 0.8557 (mmp) REVERT: O 844 ASP cc_start: 0.8539 (m-30) cc_final: 0.8254 (m-30) REVERT: P 139 LEU cc_start: 0.7746 (OUTLIER) cc_final: 0.7528 (mm) REVERT: S 116 THR cc_start: 0.9169 (OUTLIER) cc_final: 0.8880 (p) REVERT: S 148 ARG cc_start: 0.8832 (ttt-90) cc_final: 0.8529 (ttt90) REVERT: S 229 VAL cc_start: 0.7812 (t) cc_final: 0.7604 (p) REVERT: T 240 GLU cc_start: 0.1190 (OUTLIER) cc_final: 0.0662 (mm-30) REVERT: W 43 LYS cc_start: 0.8097 (OUTLIER) cc_final: 0.7893 (mmpt) REVERT: Y 48 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8874 (mm) REVERT: Y 78 GLU cc_start: 0.8825 (OUTLIER) cc_final: 0.7989 (mm-30) REVERT: Z 138 LEU cc_start: 0.8195 (OUTLIER) cc_final: 0.7923 (mp) REVERT: Z 184 MET cc_start: 0.8067 (mmp) cc_final: 0.7746 (mmp) REVERT: Z 187 ASP cc_start: 0.9055 (OUTLIER) cc_final: 0.8738 (m-30) REVERT: Z 378 MET cc_start: 0.9459 (OUTLIER) cc_final: 0.9192 (tpt) REVERT: Z 675 GLU cc_start: 0.8739 (OUTLIER) cc_final: 0.7711 (mm-30) REVERT: e 1 MET cc_start: 0.5895 (OUTLIER) cc_final: 0.5428 (tmm) REVERT: e 59 GLU cc_start: 0.8723 (tp30) cc_final: 0.8502 (tp30) REVERT: e 78 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.8425 (mt-10) REVERT: e 92 ARG cc_start: 0.8583 (OUTLIER) cc_final: 0.8141 (ttp-170) REVERT: g 844 ASP cc_start: 0.8743 (m-30) cc_final: 0.8346 (m-30) REVERT: i 151 MET cc_start: 0.8983 (OUTLIER) cc_final: 0.8702 (mmm) REVERT: i 202 LYS cc_start: 0.5244 (OUTLIER) cc_final: 0.4243 (pttt) REVERT: k 229 VAL cc_start: 0.8059 (t) cc_final: 0.7766 (p) REVERT: n 97 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9060 (mm) REVERT: n 148 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.7908 (tpt90) REVERT: o 43 LYS cc_start: 0.7933 (OUTLIER) cc_final: 0.7462 (mmpt) REVERT: o 84 LEU cc_start: 0.8151 (OUTLIER) cc_final: 0.7892 (pp) REVERT: o 139 ARG cc_start: 0.8629 (OUTLIER) cc_final: 0.7247 (ttm-80) outliers start: 898 outliers final: 544 residues processed: 1463 average time/residue: 1.3435 time to fit residues: 2716.5435 Evaluate side-chains 1274 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 600 poor density : 674 time to evaluate : 6.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 47 THR Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 78 GLU Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 92 ARG Chi-restraints excluded: chain M residue 103 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 40 ASP Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 102 ARG Chi-restraints excluded: chain J residue 115 THR Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 155 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 233 SER Chi-restraints excluded: chain J residue 241 ARG Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 330 THR Chi-restraints excluded: chain J residue 340 SER Chi-restraints excluded: chain J residue 346 MET Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 426 TYR Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 502 THR Chi-restraints excluded: chain J residue 504 THR Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 535 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 543 LYS Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 648 LYS Chi-restraints excluded: chain J residue 665 GLU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 737 VAL Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 83 THR Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain v residue 196 ARG Chi-restraints excluded: chain m residue 13 ASP Chi-restraints excluded: chain m residue 20 VAL Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 69 LYS Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain m residue 106 GLN Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 143 LEU Chi-restraints excluded: chain L residue 147 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 213 LYS Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 15 THR Chi-restraints excluded: chain B residue 70 THR Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 139 ARG Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 217 ASN Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain b residue 21 LYS Chi-restraints excluded: chain b residue 51 THR Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 165 THR Chi-restraints excluded: chain b residue 177 GLN Chi-restraints excluded: chain b residue 191 THR Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 90 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 101 ASN Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 213 THR Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain c residue 35 ASP Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 90 GLU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 116 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 38 ARG Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 132 THR Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 95 MET Chi-restraints excluded: chain E residue 103 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 10 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 30 ILE Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 127 LYS Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 138 LEU Chi-restraints excluded: chain F residue 148 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 233 SER Chi-restraints excluded: chain F residue 241 ARG Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 340 SER Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 426 TYR Chi-restraints excluded: chain F residue 431 THR Chi-restraints excluded: chain F residue 456 LEU Chi-restraints excluded: chain F residue 458 GLU Chi-restraints excluded: chain F residue 461 THR Chi-restraints excluded: chain F residue 504 THR Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 516 SER Chi-restraints excluded: chain F residue 518 THR Chi-restraints excluded: chain F residue 529 ASN Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 542 VAL Chi-restraints excluded: chain F residue 555 GLU Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 654 LEU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 68 THR Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 22 LYS Chi-restraints excluded: chain K residue 30 SER Chi-restraints excluded: chain K residue 54 GLU Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 99 VAL Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain N residue 212 CYS Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 135 MET Chi-restraints excluded: chain P residue 139 LEU Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 19 VAL Chi-restraints excluded: chain Q residue 76 SER Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 116 THR Chi-restraints excluded: chain Q residue 127 ILE Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 210 SER Chi-restraints excluded: chain Q residue 232 ASN Chi-restraints excluded: chain Q residue 243 VAL Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 116 THR Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 165 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 191 THR Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 213 THR Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 90 GLU Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 164 MET Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 75 LYS Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 90 GLU Chi-restraints excluded: chain W residue 97 LEU Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 10 VAL Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 104 ASP Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 46 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 48 LEU Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 103 GLU Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 42 LEU Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 126 SER Chi-restraints excluded: chain Z residue 138 LEU Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 197 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 224 SER Chi-restraints excluded: chain Z residue 233 SER Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 346 MET Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 378 MET Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 404 ILE Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 461 THR Chi-restraints excluded: chain Z residue 502 THR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 529 ASN Chi-restraints excluded: chain Z residue 535 VAL Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 542 VAL Chi-restraints excluded: chain Z residue 555 GLU Chi-restraints excluded: chain Z residue 596 GLU Chi-restraints excluded: chain Z residue 617 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 622 GLN Chi-restraints excluded: chain Z residue 628 VAL Chi-restraints excluded: chain Z residue 646 VAL Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 741 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain Z residue 778 ASN Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 16 THR Chi-restraints excluded: chain d residue 70 THR Chi-restraints excluded: chain d residue 84 LEU Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 20 VAL Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 74 THR Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 92 ARG Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain f residue 73 THR Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 154 THR Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 167 ILE Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 135 MET Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 151 MET Chi-restraints excluded: chain i residue 191 THR Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 159 THR Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 191 THR Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain j residue 217 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 53 GLU Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 127 ILE Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 171 THR Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 186 GLN Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 213 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 49 GLU Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 43 LYS Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 139 ARG Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 906 optimal weight: 3.9990 chunk 689 optimal weight: 20.0000 chunk 475 optimal weight: 8.9990 chunk 101 optimal weight: 6.9990 chunk 437 optimal weight: 0.9990 chunk 615 optimal weight: 0.8980 chunk 920 optimal weight: 0.8980 chunk 974 optimal weight: 4.9990 chunk 480 optimal weight: 3.9990 chunk 872 optimal weight: 0.7980 chunk 262 optimal weight: 6.9990 overall best weight: 1.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 235 ASN J 372 ASN ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 187 ASN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN c 74 GLN c 225 ASN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 372 ASN ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 839 GLN ** P 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 29 ASN Q 225 ASN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 372 ASN Z 687 ASN ** h 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 29 ASN ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 29 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 217 ASN ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** l 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8517 moved from start: 0.0778 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 78954 Z= 0.242 Angle : 0.602 9.643 107580 Z= 0.315 Chirality : 0.046 0.303 12384 Planarity : 0.005 0.073 13893 Dihedral : 8.144 70.409 11311 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 11.97 Ramachandran Plot: Outliers : 0.53 % Allowed : 7.21 % Favored : 92.26 % Rotamer: Outliers : 8.11 % Allowed : 29.29 % Favored : 62.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.05 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.90 (0.08), residues: 10164 helix: -0.20 (0.17), residues: 948 sheet: -0.58 (0.08), residues: 3936 loop : -2.03 (0.08), residues: 5280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP m 89 HIS 0.005 0.001 HIS J 9 PHE 0.018 0.001 PHE k 120 TYR 0.018 0.001 TYR F 426 ARG 0.009 0.000 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1401 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 677 poor density : 724 time to evaluate : 6.503 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: M 88 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8392 (mmmm) REVERT: J 187 ASP cc_start: 0.8894 (OUTLIER) cc_final: 0.8690 (m-30) REVERT: J 329 LEU cc_start: 0.9374 (OUTLIER) cc_final: 0.9004 (mt) REVERT: J 543 LYS cc_start: 0.9065 (OUTLIER) cc_final: 0.8672 (mppt) REVERT: J 675 GLU cc_start: 0.8753 (OUTLIER) cc_final: 0.7958 (mm-30) REVERT: J 726 TYR cc_start: 0.7924 (t80) cc_final: 0.7661 (t80) REVERT: v 84 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.9005 (pp) REVERT: m 106 GLN cc_start: 0.8717 (OUTLIER) cc_final: 0.8153 (tt0) REVERT: L 124 TYR cc_start: 0.8758 (OUTLIER) cc_final: 0.8172 (m-80) REVERT: L 213 LYS cc_start: 0.9120 (OUTLIER) cc_final: 0.8788 (mttp) REVERT: H 844 ASP cc_start: 0.8557 (m-30) cc_final: 0.8263 (m-30) REVERT: B 38 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.7097 (tpt90) REVERT: B 90 GLU cc_start: 0.8073 (tm-30) cc_final: 0.7827 (tm-30) REVERT: B 202 LYS cc_start: 0.6138 (OUTLIER) cc_final: 0.5406 (tptt) REVERT: a 57 ASP cc_start: 0.8504 (t0) cc_final: 0.8176 (t0) REVERT: a 185 PHE cc_start: 0.4085 (OUTLIER) cc_final: 0.3408 (t80) REVERT: a 212 MET cc_start: 0.2568 (OUTLIER) cc_final: 0.2345 (mmm) REVERT: C 148 ARG cc_start: 0.8413 (OUTLIER) cc_final: 0.7670 (tpp80) REVERT: c 84 LEU cc_start: 0.8165 (OUTLIER) cc_final: 0.7851 (pt) REVERT: c 91 GLN cc_start: 0.8738 (OUTLIER) cc_final: 0.8300 (pm20) REVERT: c 212 MET cc_start: 0.2356 (OUTLIER) cc_final: 0.1923 (tpt) REVERT: D 38 ARG cc_start: 0.9196 (OUTLIER) cc_final: 0.8744 (ttt90) REVERT: D 66 ASP cc_start: 0.8920 (OUTLIER) cc_final: 0.8686 (m-30) REVERT: E 78 GLU cc_start: 0.8787 (OUTLIER) cc_final: 0.8289 (mm-30) REVERT: F 92 THR cc_start: 0.7862 (p) cc_final: 0.7592 (p) REVERT: F 134 GLU cc_start: 0.7284 (tm-30) cc_final: 0.6834 (tm-30) REVERT: F 329 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.9040 (mt) REVERT: F 507 LEU cc_start: 0.8016 (OUTLIER) cc_final: 0.7363 (mt) REVERT: F 513 LEU cc_start: 0.8481 (mt) cc_final: 0.8273 (mt) REVERT: F 719 ARG cc_start: 0.7542 (OUTLIER) cc_final: 0.6163 (ptp-170) REVERT: O 848 PHE cc_start: 0.8646 (m-80) cc_final: 0.8362 (m-10) REVERT: Q 45 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8905 (tp) REVERT: Q 64 ASP cc_start: 0.7922 (OUTLIER) cc_final: 0.7556 (p0) REVERT: T 90 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.8080 (pt0) REVERT: T 240 GLU cc_start: 0.1033 (OUTLIER) cc_final: 0.0564 (mm-30) REVERT: U 17 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8905 (tp) REVERT: W 43 LYS cc_start: 0.7968 (OUTLIER) cc_final: 0.7573 (mmpt) REVERT: W 84 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.8055 (pp) REVERT: W 102 GLU cc_start: 0.8458 (pp20) cc_final: 0.8120 (pp20) REVERT: Y 88 LYS cc_start: 0.8849 (OUTLIER) cc_final: 0.8465 (mmmm) REVERT: Z 187 ASP cc_start: 0.8978 (OUTLIER) cc_final: 0.8541 (m-30) REVERT: Z 675 GLU cc_start: 0.8686 (OUTLIER) cc_final: 0.7672 (mm-30) REVERT: d 63 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7353 (pm20) REVERT: e 1 MET cc_start: 0.5699 (OUTLIER) cc_final: 0.5270 (tmm) REVERT: e 78 GLU cc_start: 0.8804 (OUTLIER) cc_final: 0.8446 (mt-10) REVERT: e 95 MET cc_start: 0.9196 (mmm) cc_final: 0.8908 (mmp) REVERT: f 95 MET cc_start: 0.9005 (OUTLIER) cc_final: 0.8447 (mmp) REVERT: g 844 ASP cc_start: 0.8616 (m-30) cc_final: 0.8273 (m-30) REVERT: i 151 MET cc_start: 0.8954 (OUTLIER) cc_final: 0.8678 (mmm) REVERT: i 202 LYS cc_start: 0.5088 (OUTLIER) cc_final: 0.4104 (pttt) REVERT: k 38 ARG cc_start: 0.9254 (OUTLIER) cc_final: 0.9050 (ttt-90) REVERT: k 229 VAL cc_start: 0.7997 (t) cc_final: 0.7791 (p) REVERT: n 148 ARG cc_start: 0.8459 (OUTLIER) cc_final: 0.7582 (tpp80) REVERT: o 31 LEU cc_start: 0.8888 (OUTLIER) cc_final: 0.8684 (mm) REVERT: o 84 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7825 (pp) outliers start: 677 outliers final: 424 residues processed: 1292 average time/residue: 1.3947 time to fit residues: 2480.3395 Evaluate side-chains 1158 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 467 poor density : 691 time to evaluate : 6.350 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 97 LEU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 49 SER Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 187 ASP Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 197 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 233 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 543 LYS Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 732 THR Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 737 VAL Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 156 SER Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 13 ASP Chi-restraints excluded: chain m residue 19 SER Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain m residue 106 GLN Chi-restraints excluded: chain L residue 18 SER Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 147 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 213 LYS Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 38 ARG Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 164 MET Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 217 ASN Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 97 LEU Chi-restraints excluded: chain b residue 117 VAL Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 159 THR Chi-restraints excluded: chain b residue 177 GLN Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 35 ASP Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 117 VAL Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 38 ARG Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 531 VAL Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 695 VAL Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain K residue 19 SER Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 139 LEU Chi-restraints excluded: chain P residue 148 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 207 ILE Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 19 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 116 THR Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 15 THR Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 150 SER Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 46 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 197 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 233 SER Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 63 GLU Chi-restraints excluded: chain d residue 70 THR Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 79 ASP Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 151 MET Chi-restraints excluded: chain i residue 178 SER Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain j residue 217 ASN Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 38 ARG Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 207 VAL Chi-restraints excluded: chain l residue 215 THR Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 156 SER Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 811 optimal weight: 0.6980 chunk 553 optimal weight: 1.9990 chunk 14 optimal weight: 3.9990 chunk 725 optimal weight: 10.0000 chunk 402 optimal weight: 3.9990 chunk 831 optimal weight: 0.5980 chunk 673 optimal weight: 4.9990 chunk 1 optimal weight: 4.9990 chunk 497 optimal weight: 0.0060 chunk 874 optimal weight: 6.9990 chunk 245 optimal weight: 2.9990 overall best weight: 1.2600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 235 ASN J 372 ASN ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 74 GLN ** c 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 372 ASN F 397 ASN ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 687 ASN ** N 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 29 ASN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 29 ASN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 372 ASN Z 687 ASN f 228 ASN ** h 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 29 ASN ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** l 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8498 moved from start: 0.0682 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 78954 Z= 0.214 Angle : 0.583 10.041 107580 Z= 0.303 Chirality : 0.045 0.286 12384 Planarity : 0.005 0.074 13893 Dihedral : 7.607 66.926 11275 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 11.41 Ramachandran Plot: Outliers : 0.50 % Allowed : 7.24 % Favored : 92.26 % Rotamer: Outliers : 7.56 % Allowed : 30.05 % Favored : 62.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.84 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.08), residues: 10164 helix: -0.06 (0.17), residues: 951 sheet: -0.57 (0.08), residues: 4059 loop : -1.96 (0.08), residues: 5154 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP m 89 HIS 0.004 0.001 HIS J 9 PHE 0.015 0.001 PHE I 117 TYR 0.014 0.001 TYR Z 426 ARG 0.013 0.000 ARG B 121 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1357 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 631 poor density : 726 time to evaluate : 6.596 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: M 78 GLU cc_start: 0.8703 (OUTLIER) cc_final: 0.8118 (mm-30) REVERT: M 88 LYS cc_start: 0.8917 (OUTLIER) cc_final: 0.8369 (mmmm) REVERT: J 329 LEU cc_start: 0.9374 (OUTLIER) cc_final: 0.9101 (mt) REVERT: J 543 LYS cc_start: 0.9084 (OUTLIER) cc_final: 0.8684 (mppt) REVERT: J 675 GLU cc_start: 0.8708 (OUTLIER) cc_final: 0.7944 (mm-30) REVERT: J 726 TYR cc_start: 0.7904 (t80) cc_final: 0.7648 (t80) REVERT: v 84 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8948 (pp) REVERT: v 96 LEU cc_start: 0.9374 (OUTLIER) cc_final: 0.9142 (tp) REVERT: m 59 GLU cc_start: 0.8654 (OUTLIER) cc_final: 0.8215 (mt-10) REVERT: L 124 TYR cc_start: 0.8740 (OUTLIER) cc_final: 0.8154 (m-80) REVERT: H 844 ASP cc_start: 0.8527 (m-30) cc_final: 0.8199 (m-30) REVERT: B 90 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7834 (tm-30) REVERT: B 202 LYS cc_start: 0.6209 (OUTLIER) cc_final: 0.5516 (tptt) REVERT: b 57 ASP cc_start: 0.8397 (t70) cc_final: 0.8131 (t70) REVERT: b 96 LEU cc_start: 0.9362 (OUTLIER) cc_final: 0.9030 (tp) REVERT: b 230 SER cc_start: 0.5398 (OUTLIER) cc_final: 0.5086 (m) REVERT: a 57 ASP cc_start: 0.8517 (t0) cc_final: 0.8171 (t0) REVERT: a 185 PHE cc_start: 0.3929 (OUTLIER) cc_final: 0.3288 (t80) REVERT: a 212 MET cc_start: 0.2381 (OUTLIER) cc_final: 0.2084 (mmm) REVERT: C 148 ARG cc_start: 0.8400 (OUTLIER) cc_final: 0.7654 (tpp80) REVERT: c 84 LEU cc_start: 0.8145 (OUTLIER) cc_final: 0.7886 (pt) REVERT: c 91 GLN cc_start: 0.8713 (tt0) cc_final: 0.8187 (pm20) REVERT: c 212 MET cc_start: 0.2406 (OUTLIER) cc_final: 0.1953 (tpt) REVERT: D 38 ARG cc_start: 0.9193 (OUTLIER) cc_final: 0.8817 (ttt90) REVERT: D 66 ASP cc_start: 0.8934 (OUTLIER) cc_final: 0.8706 (m-30) REVERT: E 24 ARG cc_start: 0.8617 (ttm-80) cc_final: 0.8326 (ttm110) REVERT: E 78 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.8329 (mm-30) REVERT: F 92 THR cc_start: 0.7904 (p) cc_final: 0.7636 (p) REVERT: F 134 GLU cc_start: 0.7266 (tm-30) cc_final: 0.6804 (tm-30) REVERT: F 329 LEU cc_start: 0.9318 (OUTLIER) cc_final: 0.8979 (mt) REVERT: F 456 LEU cc_start: 0.8739 (OUTLIER) cc_final: 0.8498 (tp) REVERT: F 507 LEU cc_start: 0.7910 (OUTLIER) cc_final: 0.7328 (mt) REVERT: F 513 LEU cc_start: 0.8471 (mt) cc_final: 0.8252 (mt) REVERT: F 719 ARG cc_start: 0.7570 (OUTLIER) cc_final: 0.6170 (ptp-170) REVERT: O 844 ASP cc_start: 0.8233 (m-30) cc_final: 0.7892 (m-30) REVERT: O 848 PHE cc_start: 0.8544 (m-80) cc_final: 0.8268 (m-10) REVERT: P 139 LEU cc_start: 0.7695 (OUTLIER) cc_final: 0.7461 (mm) REVERT: Q 64 ASP cc_start: 0.7852 (OUTLIER) cc_final: 0.7508 (p0) REVERT: Q 90 GLU cc_start: 0.8218 (tm-30) cc_final: 0.7939 (tm-30) REVERT: T 90 GLU cc_start: 0.8448 (OUTLIER) cc_final: 0.8066 (pt0) REVERT: T 240 GLU cc_start: 0.1017 (OUTLIER) cc_final: 0.0555 (mm-30) REVERT: W 43 LYS cc_start: 0.8014 (OUTLIER) cc_final: 0.7668 (mmpt) REVERT: W 84 LEU cc_start: 0.8303 (OUTLIER) cc_final: 0.8077 (pp) REVERT: W 102 GLU cc_start: 0.8542 (pp20) cc_final: 0.8323 (pp20) REVERT: Y 7 LYS cc_start: 0.9145 (OUTLIER) cc_final: 0.8843 (mtmm) REVERT: Y 24 ARG cc_start: 0.8651 (ttm-80) cc_final: 0.8365 (ttm110) REVERT: Y 78 GLU cc_start: 0.8758 (OUTLIER) cc_final: 0.8092 (mm-30) REVERT: Y 88 LYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8381 (mmmm) REVERT: Z 675 GLU cc_start: 0.8648 (OUTLIER) cc_final: 0.7753 (mm-30) REVERT: d 63 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7330 (pm20) REVERT: e 1 MET cc_start: 0.5708 (OUTLIER) cc_final: 0.5290 (tmm) REVERT: e 2 LYS cc_start: 0.7551 (OUTLIER) cc_final: 0.7239 (tttm) REVERT: e 78 GLU cc_start: 0.8817 (OUTLIER) cc_final: 0.8407 (mt-10) REVERT: e 88 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7768 (mtpt) REVERT: e 95 MET cc_start: 0.9186 (mmm) cc_final: 0.8886 (mmp) REVERT: f 95 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8465 (mmp) REVERT: g 844 ASP cc_start: 0.8575 (m-30) cc_final: 0.8239 (m-30) REVERT: h 185 GLN cc_start: 0.8606 (OUTLIER) cc_final: 0.7998 (tt0) REVERT: i 57 ASP cc_start: 0.8271 (t70) cc_final: 0.7683 (t0) REVERT: i 151 MET cc_start: 0.8965 (OUTLIER) cc_final: 0.8709 (mmm) REVERT: i 202 LYS cc_start: 0.5132 (OUTLIER) cc_final: 0.4146 (pttt) REVERT: k 229 VAL cc_start: 0.7998 (t) cc_final: 0.7796 (p) REVERT: l 53 GLU cc_start: 0.8634 (OUTLIER) cc_final: 0.8381 (pt0) REVERT: n 148 ARG cc_start: 0.8477 (OUTLIER) cc_final: 0.7559 (tpp80) REVERT: o 31 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8694 (mm) REVERT: o 43 LYS cc_start: 0.7988 (OUTLIER) cc_final: 0.7589 (mmpt) REVERT: o 84 LEU cc_start: 0.8099 (OUTLIER) cc_final: 0.7806 (pp) outliers start: 631 outliers final: 403 residues processed: 1243 average time/residue: 1.3820 time to fit residues: 2351.5277 Evaluate side-chains 1148 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 451 poor density : 697 time to evaluate : 6.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 78 GLU Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 155 ILE Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 190 THR Chi-restraints excluded: chain J residue 197 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 543 LYS Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 737 VAL Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 125 SER Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 19 SER Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 59 GLU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 147 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain I residue 209 THR Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 90 GLU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 101 ASN Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 35 ASP Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 38 ARG Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 80 ARG Chi-restraints excluded: chain E residue 103 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 137 LEU Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 281 THR Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 340 SER Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 456 LEU Chi-restraints excluded: chain F residue 461 THR Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 125 SER Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain K residue 49 SER Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 139 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 175 TYR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 204 SER Chi-restraints excluded: chain P residue 207 ILE Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 17 LEU Chi-restraints excluded: chain Q residue 19 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 116 THR Chi-restraints excluded: chain Q residue 127 ILE Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 232 ASN Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 164 MET Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain W residue 240 GLU Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 9 LYS Chi-restraints excluded: chain Y residue 12 MET Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 46 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 63 GLU Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 47 THR Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 88 LYS Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 185 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 151 MET Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 53 GLU Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 186 GLN Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 215 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 43 LYS Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 327 optimal weight: 2.9990 chunk 877 optimal weight: 2.9990 chunk 192 optimal weight: 7.9990 chunk 572 optimal weight: 3.9990 chunk 240 optimal weight: 0.0470 chunk 975 optimal weight: 0.0030 chunk 809 optimal weight: 5.9990 chunk 451 optimal weight: 10.0000 chunk 81 optimal weight: 3.9990 chunk 322 optimal weight: 7.9990 chunk 512 optimal weight: 0.9990 overall best weight: 1.4094 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 235 ASN J 372 ASN J 734 HIS ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 GLN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 217 ASN ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN c 74 GLN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 372 ASN ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 529 ASN f 232 GLN h 217 GLN i 29 ASN ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** l 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8496 moved from start: 0.0697 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 78954 Z= 0.225 Angle : 0.587 12.053 107580 Z= 0.303 Chirality : 0.045 0.277 12384 Planarity : 0.005 0.072 13893 Dihedral : 7.220 64.637 11224 Min Nonbonded Distance : 2.022 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.51 % Allowed : 7.16 % Favored : 92.33 % Rotamer: Outliers : 7.47 % Allowed : 30.12 % Favored : 62.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.08), residues: 10164 helix: 0.06 (0.18), residues: 933 sheet: -0.53 (0.08), residues: 4047 loop : -1.92 (0.08), residues: 5184 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP m 89 HIS 0.004 0.001 HIS J 9 PHE 0.014 0.001 PHE I 117 TYR 0.015 0.001 TYR Z 426 ARG 0.011 0.000 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1356 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 624 poor density : 732 time to evaluate : 6.392 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: M 78 GLU cc_start: 0.8710 (OUTLIER) cc_final: 0.8120 (mm-30) REVERT: M 88 LYS cc_start: 0.8917 (OUTLIER) cc_final: 0.8357 (mmmm) REVERT: J 329 LEU cc_start: 0.9379 (OUTLIER) cc_final: 0.9110 (mt) REVERT: J 543 LYS cc_start: 0.9093 (OUTLIER) cc_final: 0.8716 (mppt) REVERT: J 675 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.7905 (mm-30) REVERT: v 84 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8964 (pp) REVERT: v 185 PHE cc_start: 0.3884 (OUTLIER) cc_final: 0.3649 (m-10) REVERT: m 59 GLU cc_start: 0.8677 (OUTLIER) cc_final: 0.8228 (mt-10) REVERT: L 124 TYR cc_start: 0.8734 (OUTLIER) cc_final: 0.8145 (m-80) REVERT: L 213 LYS cc_start: 0.9123 (OUTLIER) cc_final: 0.8815 (mttp) REVERT: H 844 ASP cc_start: 0.8471 (m-30) cc_final: 0.8095 (m-30) REVERT: I 148 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8612 (mp) REVERT: B 202 LYS cc_start: 0.5988 (OUTLIER) cc_final: 0.5466 (tptt) REVERT: b 57 ASP cc_start: 0.8393 (t70) cc_final: 0.7965 (t0) REVERT: b 96 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.9014 (tp) REVERT: b 217 ASN cc_start: 0.4115 (OUTLIER) cc_final: 0.3870 (m-40) REVERT: b 230 SER cc_start: 0.5461 (OUTLIER) cc_final: 0.5003 (m) REVERT: a 57 ASP cc_start: 0.8508 (t0) cc_final: 0.8141 (t0) REVERT: a 185 PHE cc_start: 0.3959 (OUTLIER) cc_final: 0.3376 (t80) REVERT: a 212 MET cc_start: 0.2292 (OUTLIER) cc_final: 0.1986 (mmm) REVERT: C 111 ARG cc_start: 0.8279 (ttt90) cc_final: 0.7799 (mtt90) REVERT: C 148 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.7620 (tpp80) REVERT: C 156 SER cc_start: 0.3847 (OUTLIER) cc_final: 0.3184 (t) REVERT: c 84 LEU cc_start: 0.8080 (OUTLIER) cc_final: 0.7820 (pt) REVERT: c 91 GLN cc_start: 0.8627 (tt0) cc_final: 0.8196 (pm20) REVERT: c 212 MET cc_start: 0.2298 (OUTLIER) cc_final: 0.1860 (tpt) REVERT: D 38 ARG cc_start: 0.9205 (OUTLIER) cc_final: 0.8841 (ttt90) REVERT: D 66 ASP cc_start: 0.8929 (OUTLIER) cc_final: 0.8712 (m-30) REVERT: E 24 ARG cc_start: 0.8599 (ttm-80) cc_final: 0.8308 (ttm110) REVERT: E 78 GLU cc_start: 0.8780 (OUTLIER) cc_final: 0.8329 (mm-30) REVERT: F 92 THR cc_start: 0.7972 (p) cc_final: 0.7708 (p) REVERT: F 134 GLU cc_start: 0.7311 (tm-30) cc_final: 0.6859 (tm-30) REVERT: F 329 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.8969 (mt) REVERT: F 456 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8499 (tp) REVERT: F 507 LEU cc_start: 0.7858 (OUTLIER) cc_final: 0.7308 (mt) REVERT: F 513 LEU cc_start: 0.8431 (mt) cc_final: 0.8189 (mt) REVERT: F 719 ARG cc_start: 0.7565 (OUTLIER) cc_final: 0.6149 (ptp-170) REVERT: N 95 MET cc_start: 0.8919 (OUTLIER) cc_final: 0.8400 (mmp) REVERT: O 844 ASP cc_start: 0.8197 (m-30) cc_final: 0.7848 (m-30) REVERT: O 848 PHE cc_start: 0.8383 (m-80) cc_final: 0.8131 (m-10) REVERT: P 139 LEU cc_start: 0.7621 (OUTLIER) cc_final: 0.7377 (mm) REVERT: Q 64 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7469 (p0) REVERT: Q 90 GLU cc_start: 0.8236 (tm-30) cc_final: 0.7899 (tm-30) REVERT: S 91 GLN cc_start: 0.7887 (mp10) cc_final: 0.7637 (mp10) REVERT: T 90 GLU cc_start: 0.8506 (OUTLIER) cc_final: 0.8121 (pt0) REVERT: T 240 GLU cc_start: 0.1014 (OUTLIER) cc_final: 0.0552 (mm-30) REVERT: U 63 GLU cc_start: 0.8011 (pm20) cc_final: 0.7756 (pm20) REVERT: W 43 LYS cc_start: 0.7980 (OUTLIER) cc_final: 0.7628 (mmpt) REVERT: W 84 LEU cc_start: 0.8306 (OUTLIER) cc_final: 0.8079 (pp) REVERT: W 102 GLU cc_start: 0.8543 (pp20) cc_final: 0.8307 (pp20) REVERT: Y 7 LYS cc_start: 0.9146 (OUTLIER) cc_final: 0.8851 (mtmm) REVERT: Y 78 GLU cc_start: 0.8763 (OUTLIER) cc_final: 0.8090 (mm-30) REVERT: Y 88 LYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8390 (mmmm) REVERT: Z 675 GLU cc_start: 0.8669 (OUTLIER) cc_final: 0.7770 (mm-30) REVERT: d 63 GLU cc_start: 0.7653 (OUTLIER) cc_final: 0.7315 (pm20) REVERT: e 1 MET cc_start: 0.5717 (OUTLIER) cc_final: 0.5273 (tmm) REVERT: e 2 LYS cc_start: 0.7541 (OUTLIER) cc_final: 0.7219 (tttm) REVERT: e 78 GLU cc_start: 0.8820 (OUTLIER) cc_final: 0.8429 (mt-10) REVERT: e 88 LYS cc_start: 0.8074 (OUTLIER) cc_final: 0.7762 (mtpt) REVERT: e 95 MET cc_start: 0.9183 (mmm) cc_final: 0.8884 (mmp) REVERT: f 95 MET cc_start: 0.8982 (OUTLIER) cc_final: 0.8486 (mmp) REVERT: g 844 ASP cc_start: 0.8560 (m-30) cc_final: 0.8183 (m-30) REVERT: h 185 GLN cc_start: 0.8602 (OUTLIER) cc_final: 0.7983 (tt0) REVERT: i 57 ASP cc_start: 0.8272 (t70) cc_final: 0.7683 (t0) REVERT: i 64 ASP cc_start: 0.7756 (OUTLIER) cc_final: 0.7351 (p0) REVERT: i 151 MET cc_start: 0.8974 (OUTLIER) cc_final: 0.8716 (mmm) REVERT: i 202 LYS cc_start: 0.5067 (OUTLIER) cc_final: 0.4070 (pttt) REVERT: n 148 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7558 (tpp80) REVERT: o 31 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8679 (mm) REVERT: o 84 LEU cc_start: 0.8112 (OUTLIER) cc_final: 0.7821 (pp) outliers start: 624 outliers final: 444 residues processed: 1245 average time/residue: 1.3853 time to fit residues: 2362.7233 Evaluate side-chains 1195 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 496 poor density : 699 time to evaluate : 6.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 12 MET Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 78 GLU Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 49 SER Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 155 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 197 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 330 THR Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 404 ILE Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 543 LYS Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 737 VAL Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 185 PHE Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain v residue 196 ARG Chi-restraints excluded: chain m residue 13 ASP Chi-restraints excluded: chain m residue 19 SER Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 59 GLU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 18 SER Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 147 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LYS Chi-restraints excluded: chain L residue 213 LYS Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain b residue 64 ASP Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 97 LEU Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 37 SER Chi-restraints excluded: chain A residue 57 ASP Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 96 LEU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 192 ASP Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 35 ASP Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 132 THR Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 164 MET Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 38 ARG Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 80 ARG Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 91 SER Chi-restraints excluded: chain E residue 103 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 233 SER Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 281 THR Chi-restraints excluded: chain F residue 324 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 340 SER Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 456 LEU Chi-restraints excluded: chain F residue 461 THR Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 675 GLU Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain K residue 49 SER Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 139 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 175 TYR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 207 ILE Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 19 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 127 ILE Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 210 SER Chi-restraints excluded: chain Q residue 232 ASN Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 164 MET Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 15 THR Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 93 GLN Chi-restraints excluded: chain U residue 97 LEU Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 84 LEU Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 9 LYS Chi-restraints excluded: chain Y residue 12 MET Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 46 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 105 GLU Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 190 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 233 SER Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 516 SER Chi-restraints excluded: chain Z residue 535 VAL Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 63 GLU Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 54 GLU Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 88 LYS Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 154 THR Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 185 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain h residue 207 ILE Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 64 ASP Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 151 MET Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 186 GLN Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 215 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 117 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 156 SER Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain n residue 219 VAL Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 39 LEU Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 940 optimal weight: 1.9990 chunk 109 optimal weight: 10.0000 chunk 555 optimal weight: 6.9990 chunk 712 optimal weight: 4.9990 chunk 551 optimal weight: 30.0000 chunk 820 optimal weight: 6.9990 chunk 544 optimal weight: 4.9990 chunk 971 optimal weight: 2.9990 chunk 608 optimal weight: 0.0570 chunk 592 optimal weight: 9.9990 chunk 448 optimal weight: 4.9990 overall best weight: 3.0106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 235 ASN J 372 ASN ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 GLN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN c 74 GLN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 29 ASN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 101 ASN ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 372 ASN h 217 GLN i 29 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN ** l 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8533 moved from start: 0.0922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.086 78954 Z= 0.392 Angle : 0.653 11.669 107580 Z= 0.338 Chirality : 0.048 0.301 12384 Planarity : 0.005 0.075 13893 Dihedral : 7.382 65.953 11198 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 12.19 Ramachandran Plot: Outliers : 0.49 % Allowed : 7.95 % Favored : 91.56 % Rotamer: Outliers : 8.42 % Allowed : 29.35 % Favored : 62.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.84 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.92 (0.08), residues: 10164 helix: -0.14 (0.17), residues: 948 sheet: -0.68 (0.08), residues: 4068 loop : -2.00 (0.08), residues: 5148 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP m 89 HIS 0.006 0.001 HIS Z 396 PHE 0.018 0.002 PHE v 120 TYR 0.018 0.002 TYR F 426 ARG 0.012 0.000 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1408 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 703 poor density : 705 time to evaluate : 6.637 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: V 38 ARG cc_start: 0.9460 (OUTLIER) cc_final: 0.8877 (ttt-90) REVERT: M 78 GLU cc_start: 0.8740 (OUTLIER) cc_final: 0.8136 (mm-30) REVERT: M 88 LYS cc_start: 0.8975 (OUTLIER) cc_final: 0.8439 (mmmm) REVERT: J 329 LEU cc_start: 0.9334 (OUTLIER) cc_final: 0.8932 (mt) REVERT: J 543 LYS cc_start: 0.9080 (OUTLIER) cc_final: 0.8700 (mppt) REVERT: J 648 LYS cc_start: 0.9207 (OUTLIER) cc_final: 0.8869 (ttpp) REVERT: J 675 GLU cc_start: 0.8744 (OUTLIER) cc_final: 0.7947 (mm-30) REVERT: v 84 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.9009 (pp) REVERT: v 96 LEU cc_start: 0.9420 (OUTLIER) cc_final: 0.9195 (tp) REVERT: v 185 PHE cc_start: 0.3986 (OUTLIER) cc_final: 0.3769 (m-10) REVERT: L 124 TYR cc_start: 0.8776 (OUTLIER) cc_final: 0.8167 (m-80) REVERT: L 213 LYS cc_start: 0.9119 (OUTLIER) cc_final: 0.8779 (mttp) REVERT: H 844 ASP cc_start: 0.8625 (m-30) cc_final: 0.8317 (m-30) REVERT: B 38 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.7092 (tpt90) REVERT: B 202 LYS cc_start: 0.5790 (OUTLIER) cc_final: 0.5277 (tptt) REVERT: b 57 ASP cc_start: 0.8437 (t70) cc_final: 0.8018 (t0) REVERT: b 96 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.9047 (tp) REVERT: b 230 SER cc_start: 0.5419 (OUTLIER) cc_final: 0.5042 (m) REVERT: A 229 VAL cc_start: 0.7886 (t) cc_final: 0.7669 (p) REVERT: a 57 ASP cc_start: 0.8552 (t0) cc_final: 0.8214 (t0) REVERT: a 185 PHE cc_start: 0.4019 (OUTLIER) cc_final: 0.3496 (t80) REVERT: C 111 ARG cc_start: 0.8299 (ttt90) cc_final: 0.8043 (mtt90) REVERT: C 126 SER cc_start: 0.9282 (OUTLIER) cc_final: 0.8973 (p) REVERT: C 148 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.7655 (tpp80) REVERT: C 156 SER cc_start: 0.3943 (OUTLIER) cc_final: 0.3290 (t) REVERT: c 84 LEU cc_start: 0.8032 (OUTLIER) cc_final: 0.7766 (pt) REVERT: c 91 GLN cc_start: 0.8689 (OUTLIER) cc_final: 0.8218 (pm20) REVERT: c 212 MET cc_start: 0.2333 (OUTLIER) cc_final: 0.1893 (tpt) REVERT: D 38 ARG cc_start: 0.9208 (OUTLIER) cc_final: 0.8714 (ttt90) REVERT: D 66 ASP cc_start: 0.8968 (OUTLIER) cc_final: 0.8735 (m-30) REVERT: E 24 ARG cc_start: 0.8672 (ttm-80) cc_final: 0.8316 (ttm110) REVERT: E 78 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.8350 (mm-30) REVERT: F 92 THR cc_start: 0.8148 (p) cc_final: 0.7943 (p) REVERT: F 134 GLU cc_start: 0.7376 (tm-30) cc_final: 0.6896 (tm-30) REVERT: F 329 LEU cc_start: 0.9348 (OUTLIER) cc_final: 0.9044 (mt) REVERT: F 456 LEU cc_start: 0.8777 (OUTLIER) cc_final: 0.8540 (tp) REVERT: F 507 LEU cc_start: 0.7968 (OUTLIER) cc_final: 0.7387 (mt) REVERT: F 513 LEU cc_start: 0.8455 (mt) cc_final: 0.8216 (mt) REVERT: F 719 ARG cc_start: 0.7526 (OUTLIER) cc_final: 0.6115 (ptp-170) REVERT: K 58 LEU cc_start: 0.9264 (OUTLIER) cc_final: 0.9016 (tp) REVERT: N 95 MET cc_start: 0.8952 (OUTLIER) cc_final: 0.8391 (mmp) REVERT: O 848 PHE cc_start: 0.8553 (m-80) cc_final: 0.8263 (m-10) REVERT: P 139 LEU cc_start: 0.7756 (OUTLIER) cc_final: 0.7525 (mm) REVERT: Q 64 ASP cc_start: 0.7950 (OUTLIER) cc_final: 0.7595 (p0) REVERT: T 90 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.8027 (pt0) REVERT: T 240 GLU cc_start: 0.1108 (OUTLIER) cc_final: 0.0632 (mm-30) REVERT: W 43 LYS cc_start: 0.8044 (OUTLIER) cc_final: 0.7742 (mmpt) REVERT: W 212 MET cc_start: 0.2172 (tpp) cc_final: 0.1856 (tpt) REVERT: Y 7 LYS cc_start: 0.9174 (OUTLIER) cc_final: 0.8657 (mtmm) REVERT: Y 48 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8785 (mm) REVERT: Y 78 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.8107 (mm-30) REVERT: Y 88 LYS cc_start: 0.8896 (OUTLIER) cc_final: 0.8640 (mmmm) REVERT: Z 507 LEU cc_start: 0.8283 (OUTLIER) cc_final: 0.8051 (mt) REVERT: Z 675 GLU cc_start: 0.8669 (OUTLIER) cc_final: 0.7675 (mm-30) REVERT: d 63 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7404 (pm20) REVERT: e 1 MET cc_start: 0.5809 (OUTLIER) cc_final: 0.5346 (tmm) REVERT: e 2 LYS cc_start: 0.7591 (OUTLIER) cc_final: 0.7224 (tttm) REVERT: e 78 GLU cc_start: 0.8815 (OUTLIER) cc_final: 0.8439 (mt-10) REVERT: f 95 MET cc_start: 0.9016 (OUTLIER) cc_final: 0.8560 (mmp) REVERT: g 844 ASP cc_start: 0.8634 (m-30) cc_final: 0.8275 (m-30) REVERT: h 185 GLN cc_start: 0.8704 (OUTLIER) cc_final: 0.8268 (tt0) REVERT: i 57 ASP cc_start: 0.8331 (t70) cc_final: 0.7745 (t0) REVERT: i 151 MET cc_start: 0.8966 (OUTLIER) cc_final: 0.8687 (mmm) REVERT: i 202 LYS cc_start: 0.5058 (OUTLIER) cc_final: 0.4049 (pttt) REVERT: n 126 SER cc_start: 0.9351 (OUTLIER) cc_final: 0.9014 (p) REVERT: n 148 ARG cc_start: 0.8482 (OUTLIER) cc_final: 0.7617 (tpp80) REVERT: n 156 SER cc_start: 0.3090 (OUTLIER) cc_final: 0.2505 (t) REVERT: o 31 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8695 (mm) REVERT: o 84 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.7885 (pp) outliers start: 703 outliers final: 478 residues processed: 1300 average time/residue: 1.3572 time to fit residues: 2429.9526 Evaluate side-chains 1225 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 691 time to evaluate : 6.295 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain V residue 232 ASN Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 78 GLU Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 155 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 197 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 233 SER Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 330 THR Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 404 ILE Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 543 LYS Chi-restraints excluded: chain J residue 565 THR Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 648 LYS Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 737 VAL Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 8 MET Chi-restraints excluded: chain v residue 68 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 156 SER Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 185 PHE Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain v residue 196 ARG Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain m residue 13 ASP Chi-restraints excluded: chain m residue 19 SER Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 18 SER Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 147 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 202 LYS Chi-restraints excluded: chain L residue 213 LYS Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 148 LEU Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 38 ARG Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 217 ASN Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain b residue 64 ASP Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 177 GLN Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 192 ASP Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 35 ASP Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 191 THR Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 164 MET Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 38 ARG Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 159 THR Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 47 THR Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 80 ARG Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 103 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 40 ASP Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 233 SER Chi-restraints excluded: chain F residue 241 ARG Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 281 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 340 SER Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 456 LEU Chi-restraints excluded: chain F residue 461 THR Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 518 THR Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 792 VAL Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 83 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain K residue 19 SER Chi-restraints excluded: chain K residue 49 SER Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 95 MET Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 139 LEU Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 207 ILE Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 19 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 210 SER Chi-restraints excluded: chain Q residue 232 ASN Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 35 ASP Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 164 MET Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 15 THR Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 191 THR Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 93 GLN Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 146 VAL Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 9 LYS Chi-restraints excluded: chain Y residue 12 MET Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 43 THR Chi-restraints excluded: chain Y residue 46 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 48 LEU Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 84 VAL Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 105 GLU Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 10 THR Chi-restraints excluded: chain Z residue 15 LYS Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 233 SER Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 281 THR Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 426 TYR Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 511 ILE Chi-restraints excluded: chain Z residue 516 SER Chi-restraints excluded: chain Z residue 535 VAL Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 617 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 622 GLN Chi-restraints excluded: chain Z residue 631 ASP Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain Z residue 822 ILE Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 63 GLU Chi-restraints excluded: chain d residue 68 THR Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 125 SER Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 73 THR Chi-restraints excluded: chain f residue 78 THR Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 154 THR Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 185 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain h residue 207 ILE Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 151 MET Chi-restraints excluded: chain i residue 178 SER Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 51 THR Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 101 ASN Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 179 THR Chi-restraints excluded: chain l residue 186 GLN Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 215 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 117 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 126 SER Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 156 SER Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 191 THR Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 601 optimal weight: 3.9990 chunk 387 optimal weight: 1.9990 chunk 580 optimal weight: 0.9980 chunk 292 optimal weight: 7.9990 chunk 190 optimal weight: 2.9990 chunk 188 optimal weight: 1.9990 chunk 617 optimal weight: 1.9990 chunk 661 optimal weight: 8.9990 chunk 480 optimal weight: 3.9990 chunk 90 optimal weight: 0.9980 chunk 763 optimal weight: 3.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 235 ASN J 372 ASN J 826 HIS ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 GLN b 101 ASN ** b 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN c 74 GLN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 372 ASN ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 171 ASN ** P 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 29 ASN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 217 GLN i 29 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 217 ASN ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN l 177 GLN ** l 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8503 moved from start: 0.0821 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 78954 Z= 0.242 Angle : 0.610 11.685 107580 Z= 0.314 Chirality : 0.046 0.261 12384 Planarity : 0.005 0.072 13893 Dihedral : 7.104 66.583 11193 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 11.71 Ramachandran Plot: Outliers : 0.50 % Allowed : 7.27 % Favored : 92.23 % Rotamer: Outliers : 7.11 % Allowed : 30.72 % Favored : 62.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.84 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.81 (0.08), residues: 10164 helix: -0.02 (0.17), residues: 948 sheet: -0.58 (0.08), residues: 3993 loop : -1.95 (0.08), residues: 5223 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP K 89 HIS 0.008 0.001 HIS J 826 PHE 0.015 0.001 PHE k 120 TYR 0.016 0.001 TYR F 426 ARG 0.013 0.000 ARG B 121 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1305 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 594 poor density : 711 time to evaluate : 6.402 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: V 38 ARG cc_start: 0.9447 (OUTLIER) cc_final: 0.8822 (ttt-90) REVERT: M 78 GLU cc_start: 0.8721 (OUTLIER) cc_final: 0.8119 (mm-30) REVERT: M 88 LYS cc_start: 0.8916 (OUTLIER) cc_final: 0.8357 (mmmm) REVERT: J 329 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9115 (mt) REVERT: J 543 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8718 (mppt) REVERT: J 675 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.7934 (mm-30) REVERT: v 84 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8933 (pp) REVERT: v 96 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.9148 (tp) REVERT: v 185 PHE cc_start: 0.3953 (OUTLIER) cc_final: 0.3738 (m-10) REVERT: L 124 TYR cc_start: 0.8748 (OUTLIER) cc_final: 0.8151 (m-80) REVERT: L 213 LYS cc_start: 0.9122 (OUTLIER) cc_final: 0.8810 (mttp) REVERT: H 844 ASP cc_start: 0.8466 (m-30) cc_final: 0.8126 (m-30) REVERT: B 202 LYS cc_start: 0.5791 (OUTLIER) cc_final: 0.5275 (tptt) REVERT: b 57 ASP cc_start: 0.8450 (t70) cc_final: 0.8048 (t0) REVERT: b 96 LEU cc_start: 0.9373 (OUTLIER) cc_final: 0.9038 (tp) REVERT: b 230 SER cc_start: 0.5406 (OUTLIER) cc_final: 0.4981 (m) REVERT: A 90 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.7908 (pp20) REVERT: a 57 ASP cc_start: 0.8557 (t0) cc_final: 0.8188 (t0) REVERT: a 185 PHE cc_start: 0.4004 (OUTLIER) cc_final: 0.3463 (t80) REVERT: C 111 ARG cc_start: 0.8273 (ttt90) cc_final: 0.7809 (mtt90) REVERT: C 148 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7631 (tpp80) REVERT: C 156 SER cc_start: 0.3955 (OUTLIER) cc_final: 0.3307 (t) REVERT: c 84 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7741 (pt) REVERT: c 91 GLN cc_start: 0.8623 (OUTLIER) cc_final: 0.8204 (pm20) REVERT: c 212 MET cc_start: 0.2475 (OUTLIER) cc_final: 0.2058 (tpt) REVERT: D 38 ARG cc_start: 0.9201 (OUTLIER) cc_final: 0.8825 (ttt90) REVERT: D 66 ASP cc_start: 0.8919 (OUTLIER) cc_final: 0.8683 (m-30) REVERT: E 24 ARG cc_start: 0.8611 (ttm-80) cc_final: 0.8340 (ttm110) REVERT: E 78 GLU cc_start: 0.8788 (OUTLIER) cc_final: 0.8295 (mm-30) REVERT: F 92 THR cc_start: 0.8138 (p) cc_final: 0.7930 (p) REVERT: F 134 GLU cc_start: 0.7345 (tm-30) cc_final: 0.6944 (tm-30) REVERT: F 181 MET cc_start: 0.7649 (ttm) cc_final: 0.7415 (ttm) REVERT: F 329 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.8965 (mt) REVERT: F 456 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8516 (tp) REVERT: F 507 LEU cc_start: 0.7878 (OUTLIER) cc_final: 0.7319 (mt) REVERT: F 513 LEU cc_start: 0.8462 (mt) cc_final: 0.8137 (mt) REVERT: F 719 ARG cc_start: 0.7506 (OUTLIER) cc_final: 0.6087 (ptp-170) REVERT: K 92 ARG cc_start: 0.8280 (ttt90) cc_final: 0.7793 (ttt90) REVERT: O 844 ASP cc_start: 0.8290 (m-30) cc_final: 0.8011 (m-30) REVERT: O 848 PHE cc_start: 0.8394 (m-80) cc_final: 0.8170 (m-10) REVERT: Q 64 ASP cc_start: 0.7861 (OUTLIER) cc_final: 0.7472 (p0) REVERT: T 90 GLU cc_start: 0.8528 (OUTLIER) cc_final: 0.8110 (pt0) REVERT: T 240 GLU cc_start: 0.1137 (OUTLIER) cc_final: 0.0647 (mm-30) REVERT: U 63 GLU cc_start: 0.8225 (pm20) cc_final: 0.7997 (pm20) REVERT: W 43 LYS cc_start: 0.7988 (OUTLIER) cc_final: 0.7625 (mmpt) REVERT: W 102 GLU cc_start: 0.8525 (pp20) cc_final: 0.8157 (pp20) REVERT: W 212 MET cc_start: 0.2246 (tpp) cc_final: 0.1965 (tpt) REVERT: Y 7 LYS cc_start: 0.9163 (OUTLIER) cc_final: 0.8819 (mtmm) REVERT: Y 78 GLU cc_start: 0.8755 (OUTLIER) cc_final: 0.8088 (mm-30) REVERT: Y 88 LYS cc_start: 0.8845 (OUTLIER) cc_final: 0.8427 (mmmm) REVERT: Z 536 GLN cc_start: 0.8898 (OUTLIER) cc_final: 0.8688 (mp10) REVERT: Z 675 GLU cc_start: 0.8667 (OUTLIER) cc_final: 0.7722 (mm-30) REVERT: d 63 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7336 (pm20) REVERT: e 1 MET cc_start: 0.5739 (OUTLIER) cc_final: 0.5308 (tmm) REVERT: e 2 LYS cc_start: 0.7568 (OUTLIER) cc_final: 0.7239 (tttm) REVERT: e 78 GLU cc_start: 0.8805 (OUTLIER) cc_final: 0.8429 (mt-10) REVERT: e 95 MET cc_start: 0.9177 (mmm) cc_final: 0.8921 (mmp) REVERT: f 95 MET cc_start: 0.8996 (OUTLIER) cc_final: 0.8458 (mmp) REVERT: g 844 ASP cc_start: 0.8589 (m-30) cc_final: 0.8237 (m-30) REVERT: h 185 GLN cc_start: 0.8631 (OUTLIER) cc_final: 0.8070 (tt0) REVERT: i 57 ASP cc_start: 0.8279 (t70) cc_final: 0.7693 (t0) REVERT: i 151 MET cc_start: 0.8960 (OUTLIER) cc_final: 0.8676 (mmm) REVERT: i 202 LYS cc_start: 0.5020 (OUTLIER) cc_final: 0.4036 (pttt) REVERT: n 148 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.7564 (tpp80) REVERT: n 156 SER cc_start: 0.3058 (OUTLIER) cc_final: 0.2473 (t) REVERT: o 31 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8662 (mm) REVERT: o 84 LEU cc_start: 0.8110 (OUTLIER) cc_final: 0.7820 (pp) outliers start: 594 outliers final: 451 residues processed: 1214 average time/residue: 1.4092 time to fit residues: 2338.7074 Evaluate side-chains 1193 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 693 time to evaluate : 6.684 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 31 LEU Chi-restraints excluded: chain V residue 38 ARG Chi-restraints excluded: chain V residue 61 ASP Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 132 THR Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain V residue 208 SER Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 50 VAL Chi-restraints excluded: chain M residue 78 GLU Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 88 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 155 ILE Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 179 ILE Chi-restraints excluded: chain J residue 197 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 233 SER Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 521 ILE Chi-restraints excluded: chain J residue 531 VAL Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 540 ASP Chi-restraints excluded: chain J residue 543 LYS Chi-restraints excluded: chain J residue 565 THR Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 617 THR Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 650 VAL Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 737 VAL Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 68 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 156 SER Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 185 PHE Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain v residue 196 ARG Chi-restraints excluded: chain m residue 13 ASP Chi-restraints excluded: chain m residue 19 SER Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 18 SER Chi-restraints excluded: chain L residue 124 TYR Chi-restraints excluded: chain L residue 147 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 201 THR Chi-restraints excluded: chain L residue 213 LYS Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain I residue 102 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 204 SER Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 191 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain B residue 217 ASN Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 132 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 192 ASP Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 90 GLU Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 146 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 192 ASP Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 35 ASP Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 148 ARG Chi-restraints excluded: chain C residue 156 SER Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 198 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 91 GLN Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 164 MET Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 209 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 23 SER Chi-restraints excluded: chain D residue 38 ARG Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 61 ASP Chi-restraints excluded: chain D residue 66 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 97 LEU Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain D residue 132 THR Chi-restraints excluded: chain D residue 174 VAL Chi-restraints excluded: chain D residue 191 THR Chi-restraints excluded: chain D residue 229 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 63 GLU Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 80 ARG Chi-restraints excluded: chain E residue 84 VAL Chi-restraints excluded: chain E residue 91 SER Chi-restraints excluded: chain E residue 103 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 50 THR Chi-restraints excluded: chain F residue 76 THR Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 197 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 233 SER Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 259 ILE Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 281 THR Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 329 LEU Chi-restraints excluded: chain F residue 330 THR Chi-restraints excluded: chain F residue 340 SER Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 412 THR Chi-restraints excluded: chain F residue 456 LEU Chi-restraints excluded: chain F residue 461 THR Chi-restraints excluded: chain F residue 507 LEU Chi-restraints excluded: chain F residue 535 VAL Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 565 THR Chi-restraints excluded: chain F residue 596 GLU Chi-restraints excluded: chain F residue 617 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 735 LEU Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 97 LEU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 183 VAL Chi-restraints excluded: chain G residue 190 VAL Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain K residue 19 SER Chi-restraints excluded: chain K residue 30 SER Chi-restraints excluded: chain K residue 49 SER Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 111 ARG Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain P residue 207 ILE Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 19 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 81 SER Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 210 SER Chi-restraints excluded: chain Q residue 232 ASN Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 183 VAL Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain R residue 217 ASN Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 70 THR Chi-restraints excluded: chain S residue 84 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 212 MET Chi-restraints excluded: chain S residue 242 THR Chi-restraints excluded: chain T residue 15 THR Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 90 GLU Chi-restraints excluded: chain T residue 132 THR Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 146 VAL Chi-restraints excluded: chain T residue 179 THR Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 70 THR Chi-restraints excluded: chain U residue 93 GLN Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 148 ARG Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 43 LYS Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 76 SER Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 167 THR Chi-restraints excluded: chain W residue 209 VAL Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 61 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 97 LEU Chi-restraints excluded: chain X residue 117 VAL Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 132 THR Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain X residue 229 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 9 LYS Chi-restraints excluded: chain Y residue 12 MET Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 46 VAL Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 105 GLU Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 15 LYS Chi-restraints excluded: chain Z residue 26 VAL Chi-restraints excluded: chain Z residue 39 VAL Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 197 THR Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 233 SER Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 281 THR Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 516 SER Chi-restraints excluded: chain Z residue 536 GLN Chi-restraints excluded: chain Z residue 539 THR Chi-restraints excluded: chain Z residue 617 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 654 LEU Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain Z residue 822 ILE Chi-restraints excluded: chain d residue 51 THR Chi-restraints excluded: chain d residue 63 GLU Chi-restraints excluded: chain d residue 90 GLU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 183 VAL Chi-restraints excluded: chain d residue 190 VAL Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 78 GLU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 95 MET Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 154 THR Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain f residue 201 THR Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 SER Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 185 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain h residue 207 ILE Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 87 MET Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 151 MET Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 17 LEU Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 THR Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 242 THR Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 146 VAL Chi-restraints excluded: chain l residue 179 THR Chi-restraints excluded: chain l residue 186 GLN Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 215 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 117 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 148 ARG Chi-restraints excluded: chain n residue 156 SER Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 31 LEU Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 883 optimal weight: 6.9990 chunk 930 optimal weight: 0.0570 chunk 849 optimal weight: 0.9980 chunk 905 optimal weight: 5.9990 chunk 544 optimal weight: 0.0170 chunk 394 optimal weight: 0.9990 chunk 710 optimal weight: 0.0570 chunk 277 optimal weight: 6.9990 chunk 818 optimal weight: 1.9990 chunk 856 optimal weight: 8.9990 chunk 902 optimal weight: 4.9990 overall best weight: 0.4256 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 235 ASN J 372 ASN ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 GLN B 29 ASN b 101 ASN b 217 ASN ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN c 74 GLN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 171 ASN N 228 ASN P 172 GLN R 29 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 217 GLN i 29 ASN j 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 217 ASN ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 101 ASN l 225 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8447 moved from start: 0.0867 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.067 78954 Z= 0.160 Angle : 0.589 13.689 107580 Z= 0.300 Chirality : 0.044 0.221 12384 Planarity : 0.005 0.071 13893 Dihedral : 6.475 61.177 11180 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 11.11 Ramachandran Plot: Outliers : 0.45 % Allowed : 6.97 % Favored : 92.58 % Rotamer: Outliers : 4.85 % Allowed : 33.08 % Favored : 62.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.60 (0.08), residues: 10164 helix: 0.19 (0.18), residues: 933 sheet: -0.48 (0.08), residues: 4122 loop : -1.81 (0.08), residues: 5109 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP m 89 HIS 0.002 0.001 HIS J 9 PHE 0.016 0.001 PHE J 818 TYR 0.013 0.001 TYR m 77 ARG 0.013 0.000 ARG C 121 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1153 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 748 time to evaluate : 6.317 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: M 88 LYS cc_start: 0.8830 (OUTLIER) cc_final: 0.8200 (mmmm) REVERT: J 187 ASP cc_start: 0.8577 (OUTLIER) cc_final: 0.8327 (m-30) REVERT: J 287 MET cc_start: 0.8696 (mtp) cc_final: 0.8420 (mtm) REVERT: J 329 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9050 (mt) REVERT: J 536 GLN cc_start: 0.8948 (OUTLIER) cc_final: 0.8708 (mp10) REVERT: J 543 LYS cc_start: 0.9117 (OUTLIER) cc_final: 0.8797 (mppt) REVERT: J 675 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.7856 (mm-30) REVERT: J 826 HIS cc_start: 0.7858 (m90) cc_final: 0.7648 (m170) REVERT: v 84 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8803 (pp) REVERT: v 96 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.8984 (tt) REVERT: v 185 PHE cc_start: 0.4211 (OUTLIER) cc_final: 0.3909 (m-10) REVERT: m 59 GLU cc_start: 0.8590 (OUTLIER) cc_final: 0.8271 (mt-10) REVERT: H 844 ASP cc_start: 0.8225 (m-30) cc_final: 0.7814 (m-30) REVERT: B 202 LYS cc_start: 0.5956 (OUTLIER) cc_final: 0.5428 (tptt) REVERT: b 57 ASP cc_start: 0.8420 (t70) cc_final: 0.8041 (t0) REVERT: b 230 SER cc_start: 0.5303 (OUTLIER) cc_final: 0.4950 (m) REVERT: a 57 ASP cc_start: 0.8392 (t0) cc_final: 0.7994 (t0) REVERT: a 185 PHE cc_start: 0.4009 (OUTLIER) cc_final: 0.3509 (t80) REVERT: a 212 MET cc_start: 0.2312 (OUTLIER) cc_final: 0.2028 (mmm) REVERT: C 111 ARG cc_start: 0.8319 (ttt90) cc_final: 0.8088 (mtt90) REVERT: c 84 LEU cc_start: 0.7900 (OUTLIER) cc_final: 0.7629 (pt) REVERT: c 212 MET cc_start: 0.2439 (OUTLIER) cc_final: 0.1935 (tpt) REVERT: E 24 ARG cc_start: 0.8470 (ttm-80) cc_final: 0.8178 (ttm110) REVERT: E 78 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.8315 (mm-30) REVERT: F 92 THR cc_start: 0.8005 (p) cc_final: 0.7763 (p) REVERT: F 134 GLU cc_start: 0.7273 (tm-30) cc_final: 0.6858 (tm-30) REVERT: F 181 MET cc_start: 0.7545 (ttm) cc_final: 0.7322 (ttm) REVERT: F 513 LEU cc_start: 0.8423 (mt) cc_final: 0.8146 (mt) REVERT: F 719 ARG cc_start: 0.7552 (OUTLIER) cc_final: 0.6188 (ptp-170) REVERT: G 102 GLU cc_start: 0.8623 (OUTLIER) cc_final: 0.8384 (pp20) REVERT: O 848 PHE cc_start: 0.8244 (m-80) cc_final: 0.7954 (m-10) REVERT: P 135 MET cc_start: 0.6991 (pp-130) cc_final: 0.6709 (pp-130) REVERT: Q 64 ASP cc_start: 0.7781 (OUTLIER) cc_final: 0.7538 (p0) REVERT: Q 90 GLU cc_start: 0.8423 (tm-30) cc_final: 0.8190 (tm-30) REVERT: Q 202 LYS cc_start: 0.5192 (OUTLIER) cc_final: 0.4163 (pttt) REVERT: S 91 GLN cc_start: 0.7781 (mp10) cc_final: 0.7471 (mp10) REVERT: T 240 GLU cc_start: 0.1148 (OUTLIER) cc_final: 0.0664 (mm-30) REVERT: W 102 GLU cc_start: 0.8567 (pp20) cc_final: 0.8302 (pp20) REVERT: W 212 MET cc_start: 0.2344 (tpp) cc_final: 0.2108 (tpt) REVERT: Y 7 LYS cc_start: 0.9080 (OUTLIER) cc_final: 0.8795 (mtmm) REVERT: Y 9 LYS cc_start: 0.6429 (OUTLIER) cc_final: 0.6229 (ptpp) REVERT: Y 24 ARG cc_start: 0.8630 (ttm-80) cc_final: 0.8299 (ttm110) REVERT: Y 78 GLU cc_start: 0.8730 (OUTLIER) cc_final: 0.8057 (mm-30) REVERT: Y 88 LYS cc_start: 0.8773 (OUTLIER) cc_final: 0.8159 (mmmm) REVERT: Z 187 ASP cc_start: 0.8690 (OUTLIER) cc_final: 0.8395 (m-30) REVERT: Z 675 GLU cc_start: 0.8616 (OUTLIER) cc_final: 0.7750 (mm-30) REVERT: e 1 MET cc_start: 0.5633 (OUTLIER) cc_final: 0.5199 (tmm) REVERT: e 2 LYS cc_start: 0.7506 (OUTLIER) cc_final: 0.7102 (tttm) REVERT: e 95 MET cc_start: 0.9154 (mmm) cc_final: 0.8937 (mmp) REVERT: g 844 ASP cc_start: 0.8304 (m-30) cc_final: 0.7981 (m-30) REVERT: h 185 GLN cc_start: 0.8436 (OUTLIER) cc_final: 0.7772 (tt0) REVERT: i 57 ASP cc_start: 0.8182 (t70) cc_final: 0.7666 (t0) REVERT: i 202 LYS cc_start: 0.4985 (OUTLIER) cc_final: 0.4059 (pttt) REVERT: l 53 GLU cc_start: 0.8583 (pt0) cc_final: 0.8374 (pt0) REVERT: l 57 ASP cc_start: 0.8310 (t0) cc_final: 0.7855 (t0) REVERT: n 156 SER cc_start: 0.2927 (OUTLIER) cc_final: 0.2360 (t) REVERT: o 84 LEU cc_start: 0.8071 (OUTLIER) cc_final: 0.7768 (pp) outliers start: 405 outliers final: 273 residues processed: 1083 average time/residue: 1.4731 time to fit residues: 2152.3304 Evaluate side-chains 1019 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 712 time to evaluate : 6.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 10 THR Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 179 ILE Chi-restraints excluded: chain J residue 187 ASP Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 543 LYS Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 156 SER Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 185 PHE Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 13 ASP Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 59 GLU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 18 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 217 ASN Chi-restraints excluded: chain b residue 230 SER Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 56 ASP Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 97 ASP Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 245 VAL Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain F residue 794 THR Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 102 GLU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain K residue 19 SER Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 228 ASN Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 202 LYS Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 135 GLU Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 164 MET Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 93 GLN Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain Y residue 7 LYS Chi-restraints excluded: chain Y residue 9 LYS Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Y residue 109 ASN Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 245 VAL Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 281 THR Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 507 LEU Chi-restraints excluded: chain Z residue 617 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 135 GLU Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 185 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain h residue 204 SER Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 135 GLU Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 96 LEU Chi-restraints excluded: chain l residue 101 ASN Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 215 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain l residue 243 VAL Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 117 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 156 SER Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 594 optimal weight: 0.1980 chunk 957 optimal weight: 6.9990 chunk 584 optimal weight: 4.9990 chunk 454 optimal weight: 9.9990 chunk 665 optimal weight: 50.0000 chunk 1004 optimal weight: 40.0000 chunk 924 optimal weight: 0.9980 chunk 799 optimal weight: 6.9990 chunk 83 optimal weight: 10.0000 chunk 617 optimal weight: 0.9980 chunk 490 optimal weight: 0.8980 overall best weight: 1.6182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 75 GLN J 235 ASN J 372 ASN ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 29 ASN b 29 ASN b 101 ASN b 217 ASN ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN c 74 GLN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 687 ASN h 217 GLN i 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 217 ASN ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 177 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8485 moved from start: 0.0877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 78954 Z= 0.248 Angle : 0.617 14.469 107580 Z= 0.313 Chirality : 0.045 0.251 12384 Planarity : 0.005 0.072 13893 Dihedral : 6.234 59.809 11105 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 11.48 Ramachandran Plot: Outliers : 0.46 % Allowed : 7.11 % Favored : 92.42 % Rotamer: Outliers : 4.43 % Allowed : 33.54 % Favored : 62.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.60 (0.08), residues: 10164 helix: 0.21 (0.18), residues: 933 sheet: -0.50 (0.08), residues: 4176 loop : -1.80 (0.08), residues: 5055 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP M 89 HIS 0.003 0.001 HIS F 604 PHE 0.023 0.001 PHE l 100 TYR 0.017 0.001 TYR J 726 ARG 0.014 0.000 ARG C 121 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20328 Ramachandran restraints generated. 10164 Oldfield, 0 Emsley, 10164 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1085 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 715 time to evaluate : 6.538 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: M 88 LYS cc_start: 0.8911 (OUTLIER) cc_final: 0.8299 (mmmm) REVERT: J 287 MET cc_start: 0.8821 (mtp) cc_final: 0.8556 (mtm) REVERT: J 329 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.9082 (mt) REVERT: J 536 GLN cc_start: 0.8973 (OUTLIER) cc_final: 0.8752 (mp10) REVERT: J 543 LYS cc_start: 0.9110 (OUTLIER) cc_final: 0.8785 (mppt) REVERT: J 675 GLU cc_start: 0.8647 (OUTLIER) cc_final: 0.7894 (mm-30) REVERT: J 818 PHE cc_start: 0.8109 (m-10) cc_final: 0.7856 (m-10) REVERT: v 84 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8949 (pp) REVERT: v 96 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.9139 (tp) REVERT: v 185 PHE cc_start: 0.4184 (OUTLIER) cc_final: 0.3743 (m-10) REVERT: m 59 GLU cc_start: 0.8676 (OUTLIER) cc_final: 0.8289 (mt-10) REVERT: H 844 ASP cc_start: 0.8355 (m-30) cc_final: 0.7952 (m-30) REVERT: B 202 LYS cc_start: 0.5955 (OUTLIER) cc_final: 0.5426 (tptt) REVERT: b 57 ASP cc_start: 0.8450 (t70) cc_final: 0.8078 (t0) REVERT: b 96 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.9109 (tp) REVERT: a 57 ASP cc_start: 0.8499 (t0) cc_final: 0.8121 (t0) REVERT: a 185 PHE cc_start: 0.4028 (OUTLIER) cc_final: 0.3506 (t80) REVERT: a 212 MET cc_start: 0.2402 (OUTLIER) cc_final: 0.2112 (mmm) REVERT: C 111 ARG cc_start: 0.8330 (ttt90) cc_final: 0.8069 (mtt90) REVERT: C 126 SER cc_start: 0.9225 (OUTLIER) cc_final: 0.8912 (p) REVERT: c 84 LEU cc_start: 0.7935 (OUTLIER) cc_final: 0.7507 (pt) REVERT: c 110 ILE cc_start: 0.9451 (mt) cc_final: 0.9156 (pp) REVERT: c 212 MET cc_start: 0.2404 (OUTLIER) cc_final: 0.1906 (tpt) REVERT: E 24 ARG cc_start: 0.8531 (ttm-80) cc_final: 0.8235 (ttm110) REVERT: E 78 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.8336 (mm-30) REVERT: F 92 THR cc_start: 0.8076 (p) cc_final: 0.7851 (p) REVERT: F 134 GLU cc_start: 0.7346 (tm-30) cc_final: 0.6931 (tm-30) REVERT: F 181 MET cc_start: 0.7555 (ttm) cc_final: 0.7335 (ttm) REVERT: F 513 LEU cc_start: 0.8470 (mt) cc_final: 0.8194 (mt) REVERT: F 719 ARG cc_start: 0.7551 (OUTLIER) cc_final: 0.6142 (ptp-170) REVERT: K 1 MET cc_start: 0.6214 (mmm) cc_final: 0.5848 (tmm) REVERT: O 848 PHE cc_start: 0.8407 (m-80) cc_final: 0.8177 (m-10) REVERT: Q 64 ASP cc_start: 0.7847 (OUTLIER) cc_final: 0.7628 (p0) REVERT: Q 90 GLU cc_start: 0.8401 (tm-30) cc_final: 0.8144 (tm-30) REVERT: Q 202 LYS cc_start: 0.5195 (OUTLIER) cc_final: 0.4211 (pttt) REVERT: S 91 GLN cc_start: 0.7862 (mp10) cc_final: 0.7423 (mp10) REVERT: S 148 ARG cc_start: 0.8814 (ttt-90) cc_final: 0.8533 (ttt90) REVERT: T 240 GLU cc_start: 0.1063 (OUTLIER) cc_final: 0.0602 (mm-30) REVERT: W 102 GLU cc_start: 0.8503 (pp20) cc_final: 0.8109 (pp20) REVERT: Y 9 LYS cc_start: 0.6734 (OUTLIER) cc_final: 0.6515 (ptpp) REVERT: Y 24 ARG cc_start: 0.8662 (ttm-80) cc_final: 0.8286 (ttm110) REVERT: Y 78 GLU cc_start: 0.8779 (OUTLIER) cc_final: 0.8102 (mm-30) REVERT: Y 88 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8346 (mmmm) REVERT: Z 187 ASP cc_start: 0.8696 (OUTLIER) cc_final: 0.8336 (m-30) REVERT: Z 675 GLU cc_start: 0.8655 (OUTLIER) cc_final: 0.7743 (mm-30) REVERT: e 1 MET cc_start: 0.5710 (OUTLIER) cc_final: 0.5242 (tmm) REVERT: e 2 LYS cc_start: 0.7591 (OUTLIER) cc_final: 0.7282 (tttm) REVERT: e 95 MET cc_start: 0.9172 (mmm) cc_final: 0.8911 (mmp) REVERT: g 844 ASP cc_start: 0.8395 (m-30) cc_final: 0.8045 (m-30) REVERT: h 185 GLN cc_start: 0.8573 (OUTLIER) cc_final: 0.7933 (tt0) REVERT: i 57 ASP cc_start: 0.8237 (t70) cc_final: 0.7754 (t0) REVERT: i 202 LYS cc_start: 0.4987 (OUTLIER) cc_final: 0.4060 (pttt) REVERT: l 57 ASP cc_start: 0.8352 (t0) cc_final: 0.7904 (t0) REVERT: n 126 SER cc_start: 0.9341 (OUTLIER) cc_final: 0.9003 (p) REVERT: n 156 SER cc_start: 0.3112 (OUTLIER) cc_final: 0.2537 (t) REVERT: o 84 LEU cc_start: 0.8164 (OUTLIER) cc_final: 0.7863 (pp) REVERT: o 164 MET cc_start: 0.0768 (mmm) cc_final: 0.0415 (mmm) outliers start: 370 outliers final: 289 residues processed: 1030 average time/residue: 1.5492 time to fit residues: 2174.0899 Evaluate side-chains 1032 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 322 poor density : 710 time to evaluate : 6.406 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 119 VAL Chi-restraints excluded: chain V residue 229 VAL Chi-restraints excluded: chain M residue 38 ASN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 88 LYS Chi-restraints excluded: chain M residue 95 MET Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 50 THR Chi-restraints excluded: chain J residue 97 ASP Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 167 VAL Chi-restraints excluded: chain J residue 179 ILE Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 261 ASP Chi-restraints excluded: chain J residue 329 LEU Chi-restraints excluded: chain J residue 330 THR Chi-restraints excluded: chain J residue 397 ASN Chi-restraints excluded: chain J residue 507 LEU Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 543 LYS Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 735 LEU Chi-restraints excluded: chain J residue 794 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 90 GLU Chi-restraints excluded: chain v residue 96 LEU Chi-restraints excluded: chain v residue 156 SER Chi-restraints excluded: chain v residue 157 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 185 PHE Chi-restraints excluded: chain v residue 190 VAL Chi-restraints excluded: chain m residue 13 ASP Chi-restraints excluded: chain m residue 19 SER Chi-restraints excluded: chain m residue 22 LYS Chi-restraints excluded: chain m residue 58 LEU Chi-restraints excluded: chain m residue 59 GLU Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 18 SER Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 175 TYR Chi-restraints excluded: chain I residue 177 SER Chi-restraints excluded: chain I residue 180 ASP Chi-restraints excluded: chain I residue 188 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain B residue 10 VAL Chi-restraints excluded: chain B residue 80 THR Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain B residue 141 VAL Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 202 LYS Chi-restraints excluded: chain b residue 66 ASP Chi-restraints excluded: chain b residue 83 THR Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 97 LEU Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain A residue 10 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 70 THR Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 242 THR Chi-restraints excluded: chain a residue 51 THR Chi-restraints excluded: chain a residue 79 ASP Chi-restraints excluded: chain a residue 83 THR Chi-restraints excluded: chain a residue 136 VAL Chi-restraints excluded: chain a residue 182 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 186 GLN Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 191 THR Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 219 VAL Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 39 LEU Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 49 GLU Chi-restraints excluded: chain C residue 54 SER Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 110 ILE Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 174 VAL Chi-restraints excluded: chain C residue 207 VAL Chi-restraints excluded: chain C residue 213 THR Chi-restraints excluded: chain C residue 219 VAL Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 84 LEU Chi-restraints excluded: chain c residue 101 ASN Chi-restraints excluded: chain c residue 127 ILE Chi-restraints excluded: chain c residue 165 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 117 VAL Chi-restraints excluded: chain D residue 119 VAL Chi-restraints excluded: chain E residue 38 ASN Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 48 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain E residue 78 GLU Chi-restraints excluded: chain E residue 105 GLU Chi-restraints excluded: chain E residue 109 ASN Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 88 THR Chi-restraints excluded: chain F residue 122 VAL Chi-restraints excluded: chain F residue 153 ILE Chi-restraints excluded: chain F residue 168 VAL Chi-restraints excluded: chain F residue 190 THR Chi-restraints excluded: chain F residue 217 LEU Chi-restraints excluded: chain F residue 261 ASP Chi-restraints excluded: chain F residue 325 CYS Chi-restraints excluded: chain F residue 340 SER Chi-restraints excluded: chain F residue 380 ASP Chi-restraints excluded: chain F residue 539 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 653 LEU Chi-restraints excluded: chain F residue 719 ARG Chi-restraints excluded: chain F residue 732 THR Chi-restraints excluded: chain F residue 770 LEU Chi-restraints excluded: chain G residue 90 GLU Chi-restraints excluded: chain G residue 132 THR Chi-restraints excluded: chain G residue 157 THR Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 213 THR Chi-restraints excluded: chain K residue 19 SER Chi-restraints excluded: chain K residue 85 THR Chi-restraints excluded: chain K residue 98 VAL Chi-restraints excluded: chain N residue 73 THR Chi-restraints excluded: chain N residue 124 TYR Chi-restraints excluded: chain N residue 159 ASP Chi-restraints excluded: chain N residue 201 THR Chi-restraints excluded: chain P residue 102 VAL Chi-restraints excluded: chain P residue 105 ILE Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 167 THR Chi-restraints excluded: chain P residue 180 ASP Chi-restraints excluded: chain P residue 188 VAL Chi-restraints excluded: chain Q residue 10 VAL Chi-restraints excluded: chain Q residue 17 LEU Chi-restraints excluded: chain Q residue 32 SER Chi-restraints excluded: chain Q residue 64 ASP Chi-restraints excluded: chain Q residue 80 THR Chi-restraints excluded: chain Q residue 84 LEU Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 202 LYS Chi-restraints excluded: chain R residue 66 ASP Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 117 VAL Chi-restraints excluded: chain R residue 159 THR Chi-restraints excluded: chain R residue 192 ASP Chi-restraints excluded: chain S residue 10 VAL Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 141 VAL Chi-restraints excluded: chain S residue 164 MET Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain T residue 53 GLU Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 79 ASP Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 190 VAL Chi-restraints excluded: chain T residue 192 ASP Chi-restraints excluded: chain T residue 240 GLU Chi-restraints excluded: chain U residue 93 GLN Chi-restraints excluded: chain U residue 110 ILE Chi-restraints excluded: chain U residue 119 VAL Chi-restraints excluded: chain U residue 131 VAL Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 174 VAL Chi-restraints excluded: chain U residue 191 THR Chi-restraints excluded: chain U residue 213 THR Chi-restraints excluded: chain W residue 33 ASP Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 101 ASN Chi-restraints excluded: chain W residue 238 VAL Chi-restraints excluded: chain X residue 51 THR Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 119 VAL Chi-restraints excluded: chain X residue 174 VAL Chi-restraints excluded: chain Y residue 9 LYS Chi-restraints excluded: chain Y residue 38 ASN Chi-restraints excluded: chain Y residue 47 THR Chi-restraints excluded: chain Y residue 50 VAL Chi-restraints excluded: chain Y residue 63 GLU Chi-restraints excluded: chain Y residue 78 GLU Chi-restraints excluded: chain Y residue 88 LYS Chi-restraints excluded: chain Z residue 40 ASP Chi-restraints excluded: chain Z residue 50 THR Chi-restraints excluded: chain Z residue 88 THR Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 153 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 168 VAL Chi-restraints excluded: chain Z residue 187 ASP Chi-restraints excluded: chain Z residue 215 THR Chi-restraints excluded: chain Z residue 261 ASP Chi-restraints excluded: chain Z residue 325 CYS Chi-restraints excluded: chain Z residue 357 LEU Chi-restraints excluded: chain Z residue 397 ASN Chi-restraints excluded: chain Z residue 617 THR Chi-restraints excluded: chain Z residue 621 VAL Chi-restraints excluded: chain Z residue 675 GLU Chi-restraints excluded: chain Z residue 685 LEU Chi-restraints excluded: chain Z residue 695 VAL Chi-restraints excluded: chain Z residue 732 THR Chi-restraints excluded: chain Z residue 770 LEU Chi-restraints excluded: chain d residue 132 THR Chi-restraints excluded: chain d residue 157 THR Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 1 MET Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 58 LEU Chi-restraints excluded: chain e residue 85 THR Chi-restraints excluded: chain e residue 98 VAL Chi-restraints excluded: chain e residue 101 SER Chi-restraints excluded: chain f residue 99 VAL Chi-restraints excluded: chain f residue 142 GLU Chi-restraints excluded: chain f residue 159 ASP Chi-restraints excluded: chain h residue 102 VAL Chi-restraints excluded: chain h residue 105 ILE Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 161 THR Chi-restraints excluded: chain h residue 180 ASP Chi-restraints excluded: chain h residue 185 GLN Chi-restraints excluded: chain h residue 188 VAL Chi-restraints excluded: chain i residue 10 VAL Chi-restraints excluded: chain i residue 15 THR Chi-restraints excluded: chain i residue 70 THR Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 127 ILE Chi-restraints excluded: chain i residue 136 VAL Chi-restraints excluded: chain i residue 146 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 202 LYS Chi-restraints excluded: chain j residue 3 VAL Chi-restraints excluded: chain j residue 83 THR Chi-restraints excluded: chain j residue 117 VAL Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 183 VAL Chi-restraints excluded: chain j residue 192 ASP Chi-restraints excluded: chain k residue 10 VAL Chi-restraints excluded: chain k residue 37 SER Chi-restraints excluded: chain k residue 51 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 191 THR Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain l residue 79 ASP Chi-restraints excluded: chain l residue 83 THR Chi-restraints excluded: chain l residue 90 GLU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 132 THR Chi-restraints excluded: chain l residue 136 VAL Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 215 THR Chi-restraints excluded: chain l residue 219 VAL Chi-restraints excluded: chain n residue 46 THR Chi-restraints excluded: chain n residue 54 SER Chi-restraints excluded: chain n residue 64 ASP Chi-restraints excluded: chain n residue 70 THR Chi-restraints excluded: chain n residue 96 LEU Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 117 VAL Chi-restraints excluded: chain n residue 119 VAL Chi-restraints excluded: chain n residue 126 SER Chi-restraints excluded: chain n residue 131 VAL Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 156 SER Chi-restraints excluded: chain n residue 165 THR Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain n residue 198 VAL Chi-restraints excluded: chain n residue 213 THR Chi-restraints excluded: chain o residue 66 ASP Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 84 LEU Chi-restraints excluded: chain o residue 97 LEU Chi-restraints excluded: chain o residue 101 ASN Chi-restraints excluded: chain o residue 146 VAL Chi-restraints excluded: chain o residue 165 THR Chi-restraints excluded: chain o residue 209 VAL Chi-restraints excluded: chain o residue 235 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 635 optimal weight: 5.9990 chunk 851 optimal weight: 2.9990 chunk 244 optimal weight: 2.9990 chunk 737 optimal weight: 2.9990 chunk 118 optimal weight: 8.9990 chunk 222 optimal weight: 5.9990 chunk 800 optimal weight: 3.9990 chunk 335 optimal weight: 30.0000 chunk 822 optimal weight: 0.8980 chunk 101 optimal weight: 0.9980 chunk 147 optimal weight: 0.8980 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 235 ASN J 372 ASN J 826 HIS ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 29 ASN b 101 ASN ** a 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 101 ASN c 74 GLN ** F 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 687 ASN N 171 ASN R 101 ASN ** R 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 101 ASN ** W 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 217 GLN i 29 ASN j 101 ASN ** j 186 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 217 ASN ** l 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3958 r_free = 0.3958 target = 0.139604 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3177 r_free = 0.3177 target = 0.084531 restraints weight = 132298.635| |-----------------------------------------------------------------------------| r_work (start): 0.3113 rms_B_bonded: 2.82 r_work: 0.2998 rms_B_bonded: 2.97 restraints_weight: 0.5000 r_work: 0.2876 rms_B_bonded: 4.55 restraints_weight: 0.2500 r_work (final): 0.2876 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8529 moved from start: 0.0897 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 78954 Z= 0.261 Angle : 0.626 14.262 107580 Z= 0.318 Chirality : 0.046 0.248 12384 Planarity : 0.005 0.072 13893 Dihedral : 6.293 59.862 11101 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 11.69 Ramachandran Plot: Outliers : 0.48 % Allowed : 7.31 % Favored : 92.21 % Rotamer: Outliers : 4.65 % Allowed : 33.33 % Favored : 62.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 0.63 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.63 (0.08), residues: 10164 helix: 0.21 (0.18), residues: 915 sheet: -0.45 (0.08), residues: 3993 loop : -1.86 (0.08), residues: 5256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP K 89 HIS 0.005 0.001 HIS J 826 PHE 0.014 0.001 PHE F 385 TYR 0.019 0.001 TYR K 77 ARG 0.014 0.000 ARG C 121 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34245.45 seconds wall clock time: 593 minutes 48.86 seconds (35628.86 seconds total)