Starting phenix.real_space_refine on Sun Mar 17 04:31:15 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyl_35825/03_2024/8iyl_35825_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyl_35825/03_2024/8iyl_35825.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyl_35825/03_2024/8iyl_35825.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyl_35825/03_2024/8iyl_35825.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyl_35825/03_2024/8iyl_35825_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8iyl_35825/03_2024/8iyl_35825_updated.pdb" } resolution = 3.0 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= 0.082 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 "M GLU 64": "OE1" <-> "OE2" Residue "J ASP 110": "OD1" <-> "OD2" Residue "J PHE 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 675": "OE1" <-> "OE2" Residue "J PHE 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 788": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 818": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 13": "OD1" <-> "OD2" Residue "m GLU 64": "OE1" <-> "OE2" Residue "m GLU 103": "OE1" <-> "OE2" Residue "L TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 837": "OE1" <-> "OE2" Residue "I PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 212": "OE1" <-> "OE2" Residue "V ASP 44": "OD1" <-> "OD2" Residue "V GLU 63": "OE1" <-> "OE2" Residue "V PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 118": "OD1" <-> "OD2" Residue "B GLU 90": "OE1" <-> "OE2" Residue "B ASP 118": "OD1" <-> "OD2" Residue "b ASP 64": "OD1" <-> "OD2" Residue "b ASP 66": "OD1" <-> "OD2" Residue "b GLU 102": "OE1" <-> "OE2" Residue "b PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 53": "OE1" <-> "OE2" Residue "A ASP 57": "OD1" <-> "OD2" Residue "A GLU 63": "OE1" <-> "OE2" Residue "A GLU 90": "OE1" <-> "OE2" Residue "A GLU 102": "OE1" <-> "OE2" Residue "A PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 35": "OD1" <-> "OD2" Residue "a ASP 44": "OD1" <-> "OD2" Residue "a GLU 53": "OE1" <-> "OE2" Residue "a ASP 56": "OD1" <-> "OD2" Residue "a ASP 64": "OD1" <-> "OD2" Residue "a GLU 102": "OE1" <-> "OE2" Residue "a PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 49": "OE1" <-> "OE2" Residue "C GLU 63": "OE1" <-> "OE2" Residue "C ASP 64": "OD1" <-> "OD2" Residue "c GLU 63": "OE1" <-> "OE2" Residue "c GLU 90": "OE1" <-> "OE2" Residue "c GLU 102": "OE1" <-> "OE2" Residue "c ASP 192": "OD1" <-> "OD2" Residue "D ASP 13": "OD1" <-> "OD2" Residue "D GLU 99": "OE1" <-> "OE2" Residue "E ASP 40": "OD1" <-> "OD2" Residue "E PHE 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 314": "OD1" <-> "OD2" Residue "E GLU 534": "OE1" <-> "OE2" Residue "E ASP 581": "OD1" <-> "OD2" Residue "E PHE 709": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 787": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 53": "OE1" <-> "OE2" Residue "F GLU 59": "OE1" <-> "OE2" Residue "F GLU 63": "OE1" <-> "OE2" Residue "F GLU 64": "OE1" <-> "OE2" Residue "F GLU 103": "OE1" <-> "OE2" Residue "K GLU 837": "OE1" <-> "OE2" Residue "K ASP 844": "OD1" <-> "OD2" Residue "N PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 168": "OD1" <-> "OD2" Residue "O PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 90": "OE1" <-> "OE2" Residue "P GLU 49": "OE1" <-> "OE2" Residue "P GLU 102": "OE1" <-> "OE2" Residue "R GLU 49": "OE1" <-> "OE2" Residue "R ASP 64": "OD1" <-> "OD2" Residue "R ASP 66": "OD1" <-> "OD2" Residue "S ASP 44": "OD1" <-> "OD2" Residue "S ASP 61": "OD1" <-> "OD2" Residue "S GLU 90": "OE1" <-> "OE2" Residue "S ASP 118": "OD1" <-> "OD2" Residue "S GLU 135": "OE1" <-> "OE2" Residue "S PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 33": "OD1" <-> "OD2" Residue "T ASP 64": "OD1" <-> "OD2" Residue "U GLU 53": "OE1" <-> "OE2" Residue "U GLU 102": "OE1" <-> "OE2" Residue "W TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 64": "OD1" <-> "OD2" Residue "W PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 192": "OD1" <-> "OD2" Residue "X ASP 13": "OD1" <-> "OD2" Residue "X GLU 53": "OE1" <-> "OE2" Residue "X GLU 64": "OE1" <-> "OE2" Residue "Y PHE 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 380": "OD1" <-> "OD2" Residue "Y GLU 534": "OE1" <-> "OE2" Residue "Y ASP 581": "OD1" <-> "OD2" Residue "Y PHE 709": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 726": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 744": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 771": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 786": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 818": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 27": "OD1" <-> "OD2" Residue "Z TYR 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 53": "OE1" <-> "OE2" Residue "Z GLU 99": "OE1" <-> "OE2" Residue "Z GLU 103": "OE1" <-> "OE2" Residue "d GLU 128": "OE1" <-> "OE2" Residue "e GLU 837": "OE1" <-> "OE2" Residue "f ASP 168": "OD1" <-> "OD2" Residue "f ASP 180": "OD1" <-> "OD2" Residue "f GLU 206": "OE1" <-> "OE2" Residue "g ASP 44": "OD1" <-> "OD2" Residue "g GLU 90": "OE1" <-> "OE2" Residue "h GLU 63": "OE1" <-> "OE2" Residue "h GLU 135": "OE1" <-> "OE2" Residue "i GLU 63": "OE1" <-> "OE2" Residue "i ASP 118": "OD1" <-> "OD2" Residue "i GLU 135": "OE1" <-> "OE2" Residue "j GLU 49": "OE1" <-> "OE2" Residue "j ASP 62": "OD1" <-> "OD2" Residue "j ASP 64": "OD1" <-> "OD2" Residue "k GLU 53": "OE1" <-> "OE2" Residue "k ASP 57": "OD1" <-> "OD2" Residue "k GLU 63": "OE1" <-> "OE2" Residue "k ASP 64": "OD1" <-> "OD2" Residue "k GLU 90": "OE1" <-> "OE2" Residue "l ASP 64": "OD1" <-> "OD2" Residue "n GLU 53": "OE1" <-> "OE2" Residue "n TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 63": "OE1" <-> "OE2" Residue "n ASP 64": "OD1" <-> "OD2" Residue "n GLU 153": "OE1" <-> "OE2" Residue "o TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 53": "OE1" <-> "OE2" Residue "o TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 90": "OE1" <-> "OE2" Time to flip residues: 0.18s 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: "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: "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: "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: "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: "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: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "E" 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: "F" 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: "G" 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: "K" 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: "N" 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: "O" 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: "P" 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: "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: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 884 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 6, 'TRANS': 102} Chain: "Y" 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: "Z" 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: "d" 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: "e" 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: "f" 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: "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: "h" 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: "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: "G" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "d" 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 9915 SG CYS L 182 50.859 85.736 171.143 1.00 66.08 S ATOM 10086 SG CYS L 205 50.801 78.928 170.569 1.00 70.49 S ATOM 9837 SG CYS L 173 56.067 82.302 169.731 1.00 69.69 S ATOM 10131 SG CYS L 212 51.845 81.910 165.676 1.00 77.17 S ATOM 35697 SG CYS G 182 100.103 38.365 171.127 1.00 68.94 S ATOM 35868 SG CYS G 205 105.997 41.855 170.634 1.00 72.28 S ATOM 35619 SG CYS G 173 100.520 44.588 169.736 1.00 68.58 S ATOM 35913 SG CYS G 212 102.977 41.094 165.666 1.00 76.40 S ATOM 61479 SG CYS d 182 116.478 104.764 171.088 1.00 71.35 S ATOM 61650 SG CYS d 205 110.600 108.173 170.607 1.00 71.77 S ATOM 61401 SG CYS d 173 110.940 101.920 169.751 1.00 69.26 S ATOM 61695 SG CYS d 212 112.765 105.785 165.608 1.00 80.26 S Time building chain proxies: 30.60, per 1000 atoms: 0.40 Number of scatterers: 77370 At special positions: 0 Unit cell: (180.466, 166.501, 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: 24.12 Conformation dependent library (CDL) restraints added in 10.9 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" SF4 G 301 " pdb="FE2 SF4 G 301 " - pdb=" SG CYS G 205 " pdb="FE4 SF4 G 301 " - pdb=" SG CYS G 212 " pdb="FE1 SF4 G 301 " - pdb=" SG CYS G 182 " pdb="FE3 SF4 G 301 " - pdb=" SG CYS G 173 " 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 d 301 " pdb="FE2 SF4 d 301 " - pdb=" SG CYS d 205 " pdb="FE4 SF4 d 301 " - pdb=" SG CYS d 212 " pdb="FE1 SF4 d 301 " - pdb=" SG CYS d 182 " pdb="FE3 SF4 d 301 " - pdb=" SG CYS d 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: 111 helices and 179 sheets defined 8.6% alpha, 28.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 11.68 Creating SS restraints... Processing helix chain 'M' and resid 54 through 65 removed outlier: 3.753A 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 280 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 423 No H-bonds generated for 'chain 'J' and resid 420 through 423' Processing helix chain 'J' and resid 441 through 457 Processing helix chain 'J' and resid 468 through 472 removed outlier: 3.814A pdb=" N LEU J 471 " --> pdb=" O ALA J 468 " (cutoff:3.500A) Processing helix chain 'J' and resid 593 through 599 removed outlier: 3.912A pdb=" N ALA J 597 " --> pdb=" O GLU J 594 " (cutoff:3.500A) Processing helix chain 'J' and resid 759 through 762 No H-bonds generated for 'chain 'J' and resid 759 through 762' Processing helix chain 'J' and resid 812 through 814 No H-bonds generated for 'chain 'J' and resid 812 through 814' Processing helix chain 'J' and resid 816 through 818 No H-bonds generated for 'chain 'J' and resid 816 through 818' Processing helix chain 'J' and resid 829 through 835 Processing helix chain 'J' and resid 837 through 860 removed outlier: 3.583A pdb=" N LYS J 850 " --> pdb=" O GLU J 846 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU J 851 " --> pdb=" O GLU J 847 " (cutoff:3.500A) Processing helix chain 'm' and resid 54 through 65 Processing helix chain 'L' and resid 6 through 12 Processing helix chain 'L' and resid 84 through 94 removed outlier: 4.098A pdb=" N MET L 87 " --> pdb=" O LEU L 84 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N VAL L 88 " --> pdb=" O TYR L 85 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N THR L 89 " --> pdb=" O GLY L 86 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLU L 93 " --> pdb=" O GLY L 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 96 through 98 No H-bonds generated for 'chain 'L' and resid 96 through 98' 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: 3.754A 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: 3.672A pdb=" N LYS H 824 " --> pdb=" O PRO H 820 " (cutoff:3.500A) Processing helix chain 'I' and resid 124 through 129 Processing helix chain 'I' and resid 143 through 147 removed outlier: 3.706A pdb=" N VAL I 147 " --> pdb=" O GLY I 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 143 through 147' Processing helix chain 'I' and resid 151 through 153 No H-bonds generated for 'chain 'I' and resid 151 through 153' Processing helix chain 'V' and resid 94 through 102 Processing helix chain 'v' and resid 93 through 102 Processing helix chain 'B' and resid 93 through 101 Processing helix chain 'b' and resid 93 through 102 Processing helix chain 'b' and resid 152 through 155 No H-bonds generated for 'chain 'b' and resid 152 through 155' Processing helix chain 'A' and resid 94 through 101 Processing helix chain 'a' and resid 93 through 102 Processing helix chain 'C' and resid 93 through 100 Processing helix chain 'c' and resid 93 through 102 Processing helix chain 'c' and resid 152 through 154 No H-bonds generated for 'chain 'c' and resid 152 through 154' Processing helix chain 'D' and resid 54 through 65 removed outlier: 3.824A pdb=" N HIS D 65 " --> pdb=" O PHE D 61 " (cutoff:3.500A) Processing helix chain 'E' and resid 42 through 44 No H-bonds generated for 'chain 'E' and resid 42 through 44' Processing helix chain 'E' and resid 272 through 280 Processing helix chain 'E' and resid 298 through 308 Processing helix chain 'E' and resid 335 through 345 Processing helix chain 'E' and resid 420 through 423 No H-bonds generated for 'chain 'E' and resid 420 through 423' Processing helix chain 'E' and resid 441 through 457 Processing helix chain 'E' and resid 468 through 472 removed outlier: 3.820A pdb=" N LEU E 471 " --> pdb=" O ALA E 468 " (cutoff:3.500A) Processing helix chain 'E' and resid 593 through 599 removed outlier: 3.929A pdb=" N ALA E 597 " --> pdb=" O GLU E 594 " (cutoff:3.500A) Processing helix chain 'E' and resid 758 through 762 removed outlier: 3.922A pdb=" N SER E 762 " --> pdb=" O VAL E 759 " (cutoff:3.500A) Processing helix chain 'E' and resid 813 through 818 removed outlier: 3.918A pdb=" N PHE E 817 " --> pdb=" O GLY E 813 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N PHE E 818 " --> pdb=" O TYR E 814 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 813 through 818' Processing helix chain 'E' and resid 829 through 835 Processing helix chain 'E' and resid 837 through 860 removed outlier: 3.598A pdb=" N LYS E 850 " --> pdb=" O GLU E 846 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU E 851 " --> pdb=" O GLU E 847 " (cutoff:3.500A) Processing helix chain 'F' and resid 55 through 65 Processing helix chain 'G' and resid 6 through 13 Processing helix chain 'G' and resid 84 through 92 removed outlier: 4.046A pdb=" N MET G 87 " --> pdb=" O LEU G 84 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL G 88 " --> pdb=" O TYR G 85 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N THR G 89 " --> pdb=" O GLY G 86 " (cutoff:3.500A) Processing helix chain 'G' and resid 96 through 98 No H-bonds generated for 'chain 'G' and resid 96 through 98' Processing helix chain 'G' and resid 110 through 112 No H-bonds generated for 'chain 'G' and resid 110 through 112' Processing helix chain 'G' and resid 115 through 117 No H-bonds generated for 'chain 'G' and resid 115 through 117' Processing helix chain 'G' and resid 200 through 202 No H-bonds generated for 'chain 'G' and resid 200 through 202' Processing helix chain 'G' and resid 209 through 215 removed outlier: 3.657A pdb=" N ARG G 215 " --> pdb=" O GLY G 211 " (cutoff:3.500A) Processing helix chain 'G' and resid 218 through 220 No H-bonds generated for 'chain 'G' and resid 218 through 220' Processing helix chain 'G' and resid 227 through 230 No H-bonds generated for 'chain 'G' and resid 227 through 230' Processing helix chain 'K' and resid 819 through 841 removed outlier: 3.698A pdb=" N LYS K 824 " --> pdb=" O PRO K 820 " (cutoff:3.500A) Processing helix chain 'N' and resid 124 through 129 Processing helix chain 'N' and resid 143 through 147 removed outlier: 3.679A pdb=" N VAL N 147 " --> pdb=" O GLY N 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 143 through 147' Processing helix chain 'N' and resid 151 through 154 Processing helix chain 'O' and resid 94 through 102 Processing helix chain 'P' and resid 93 through 102 Processing helix chain 'Q' and resid 93 through 101 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 93 through 101 Processing helix chain 'W' and resid 93 through 102 Processing helix chain 'W' and resid 152 through 155 Processing helix chain 'X' and resid 54 through 65 removed outlier: 3.799A pdb=" N HIS X 65 " --> pdb=" O PHE X 61 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 44 No H-bonds generated for 'chain 'Y' and resid 42 through 44' Processing helix chain 'Y' and resid 272 through 280 Processing helix chain 'Y' and resid 298 through 308 Processing helix chain 'Y' and resid 335 through 345 Processing helix chain 'Y' and resid 420 through 423 No H-bonds generated for 'chain 'Y' and resid 420 through 423' Processing helix chain 'Y' and resid 441 through 457 Processing helix chain 'Y' and resid 468 through 472 removed outlier: 3.775A pdb=" N LEU Y 471 " --> pdb=" O ALA Y 468 " (cutoff:3.500A) Processing helix chain 'Y' and resid 593 through 599 removed outlier: 3.753A pdb=" N ALA Y 597 " --> pdb=" O GLU Y 594 " (cutoff:3.500A) Processing helix chain 'Y' and resid 758 through 762 removed outlier: 3.916A pdb=" N SER Y 762 " --> pdb=" O VAL Y 759 " (cutoff:3.500A) Processing helix chain 'Y' and resid 816 through 818 No H-bonds generated for 'chain 'Y' and resid 816 through 818' Processing helix chain 'Y' and resid 829 through 835 Processing helix chain 'Y' and resid 837 through 860 removed outlier: 3.563A pdb=" N LYS Y 850 " --> pdb=" O GLU Y 846 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU Y 851 " --> pdb=" O GLU Y 847 " (cutoff:3.500A) Processing helix chain 'Z' and resid 54 through 65 Processing helix chain 'd' and resid 6 through 13 removed outlier: 3.508A pdb=" N THR d 13 " --> pdb=" O LEU d 9 " (cutoff:3.500A) Processing helix chain 'd' and resid 84 through 94 removed outlier: 4.093A pdb=" N MET d 87 " --> pdb=" O LEU d 84 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N VAL d 88 " --> pdb=" O TYR d 85 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N THR d 89 " --> pdb=" O GLY d 86 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU d 93 " --> pdb=" O GLY d 90 " (cutoff:3.500A) Processing helix chain 'd' and resid 96 through 98 No H-bonds generated for 'chain 'd' and resid 96 through 98' Processing helix chain 'd' and resid 110 through 112 No H-bonds generated for 'chain 'd' and resid 110 through 112' Processing helix chain 'd' and resid 115 through 117 No H-bonds generated for 'chain 'd' and resid 115 through 117' Processing helix chain 'd' and resid 200 through 202 No H-bonds generated for 'chain 'd' and resid 200 through 202' Processing helix chain 'd' and resid 209 through 215 removed outlier: 3.682A pdb=" N ARG d 215 " --> pdb=" O GLY d 211 " (cutoff:3.500A) Processing helix chain 'd' and resid 218 through 220 No H-bonds generated for 'chain 'd' and resid 218 through 220' Processing helix chain 'd' and resid 227 through 230 No H-bonds generated for 'chain 'd' and resid 227 through 230' Processing helix chain 'e' and resid 819 through 841 removed outlier: 3.688A pdb=" N LYS e 824 " --> pdb=" O PRO e 820 " (cutoff:3.500A) Processing helix chain 'f' and resid 124 through 129 Processing helix chain 'f' and resid 143 through 147 removed outlier: 3.607A pdb=" N VAL f 147 " --> pdb=" O GLY f 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 143 through 147' Processing helix chain 'f' and resid 151 through 153 No H-bonds generated for 'chain 'f' and resid 151 through 153' Processing helix chain 'g' and resid 94 through 102 Processing helix chain 'h' and resid 93 through 102 Processing helix chain 'i' and resid 93 through 101 Processing helix chain 'j' and resid 93 through 102 Processing helix chain 'j' and resid 152 through 154 No H-bonds generated for 'chain 'j' and resid 152 through 154' Processing helix chain 'k' and resid 94 through 101 Processing helix chain 'l' and resid 93 through 102 Processing helix chain 'n' and resid 93 through 101 Processing helix chain 'o' and resid 93 through 102 Processing helix chain 'o' and resid 152 through 155 Processing sheet with id= A, first strand: chain 'M' and resid 13 through 15 Processing sheet with id= B, first strand: chain 'M' and resid 21 through 24 Processing sheet with id= C, first strand: chain 'M' and resid 90 through 93 Processing sheet with id= D, first strand: chain 'J' and resid 85 through 89 removed outlier: 7.083A pdb=" N THR J 115 " --> pdb=" O SER J 200 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N TYR J 202 " --> pdb=" O ARG J 113 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ARG J 113 " --> pdb=" O TYR J 202 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N GLU J 204 " --> pdb=" O ARG J 111 " (cutoff:3.500A) removed outlier: 6.786A pdb=" N ARG J 111 " --> pdb=" O GLU J 204 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'J' and resid 180 through 183 Processing sheet with id= F, first strand: chain 'J' and resid 243 through 246 Processing sheet with id= G, first strand: chain 'J' and resid 311 through 313 Processing sheet with id= H, first strand: chain 'J' and resid 350 through 352 Processing sheet with id= I, first strand: chain 'J' and resid 369 through 372 removed outlier: 4.012A pdb=" N TRP J 369 " --> pdb=" O VAL J 478 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR J 587 " --> pdb=" O VAL J 574 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE J 576 " --> pdb=" O ALA J 585 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ALA J 585 " --> pdb=" O ILE J 576 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N GLN J 460 " --> pdb=" O GLN J 590 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'J' and resid 411 through 418 removed outlier: 3.702A pdb=" N GLU J 411 " --> pdb=" O ASP J 405 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'J' and resid 492 through 494 Processing sheet with id= L, first strand: chain 'J' and resid 495 through 499 removed outlier: 6.713A pdb=" N THR J 506 " --> pdb=" O LEU J 496 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N VAL J 498 " --> pdb=" O THR J 504 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N THR J 504 " --> pdb=" O VAL J 498 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'J' and resid 625 through 629 Processing sheet with id= N, first strand: chain 'J' and resid 704 through 711 removed outlier: 4.870A pdb=" N ASN J 687 " --> pdb=" O THR J 659 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N VAL J 658 " --> pdb=" O LEU J 667 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N LEU J 667 " --> pdb=" O VAL J 658 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'J' and resid 719 through 724 Processing sheet with id= P, first strand: chain 'J' and resid 801 through 805 removed outlier: 3.757A pdb=" N GLY J 767 " --> pdb=" O PHE J 746 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N PHE J 748 " --> pdb=" O TYR J 765 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N TYR J 765 " --> pdb=" O PHE J 748 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'm' and resid 13 through 15 Processing sheet with id= R, first strand: chain 'm' and resid 21 through 24 Processing sheet with id= S, first strand: chain 'm' and resid 71 through 74 Processing sheet with id= T, first strand: chain 'L' and resid 35 through 39 removed outlier: 6.780A pdb=" N VAL L 151 " --> pdb=" O GLU L 138 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N CYS L 140 " --> pdb=" O SER L 149 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N SER L 149 " --> pdb=" O CYS L 140 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'L' and resid 49 through 51 Processing sheet with id= V, first strand: chain 'V' and resid 36 through 39 removed outlier: 4.588A pdb=" N LEU V 17 " --> pdb=" O LEU V 39 " (cutoff:3.500A) removed outlier: 5.187A pdb=" N ALA V 107 " --> pdb=" O TYR V 20 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N LYS V 142 " --> pdb=" O SER V 125 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ILE V 127 " --> pdb=" O THR V 140 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THR V 140 " --> pdb=" O ILE V 127 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LYS V 129 " --> pdb=" O THR V 138 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N THR V 138 " --> pdb=" O LYS V 129 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ALA V 85 " --> pdb=" O VAL V 42 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N VAL V 42 " --> pdb=" O ALA V 85 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'V' and resid 54 through 56 Processing sheet with id= X, first strand: chain 'V' and resid 165 through 167 Processing sheet with id= Y, first strand: chain 'V' and resid 178 through 181 removed outlier: 4.324A pdb=" N ILE V 214 " --> pdb=" O LEU V 181 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'V' and resid 196 through 199 removed outlier: 4.191A pdb=" N PHE V 235 " --> pdb=" O SER V 230 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'v' and resid 36 through 38 removed outlier: 5.579A pdb=" N ALA v 107 " --> pdb=" O TYR v 20 " (cutoff:3.500A) removed outlier: 6.351A pdb=" N LYS v 142 " --> pdb=" O SER v 125 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ILE v 127 " --> pdb=" O THR v 140 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N THR v 140 " --> pdb=" O ILE v 127 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N LYS v 129 " --> pdb=" O THR v 138 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N THR v 138 " --> pdb=" O LYS v 129 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ALA v 85 " --> pdb=" O VAL v 42 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N VAL v 42 " --> pdb=" O ALA v 85 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'v' and resid 54 through 56 Processing sheet with id= AC, first strand: chain 'v' and resid 164 through 167 removed outlier: 4.013A pdb=" N THR v 165 " --> pdb=" O ALA v 184 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'v' and resid 178 through 181 Processing sheet with id= AE, first strand: chain 'v' and resid 195 through 199 removed outlier: 4.063A pdb=" N PHE v 235 " --> pdb=" O SER v 230 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'B' and resid 36 through 39 removed outlier: 4.634A pdb=" N LEU B 17 " --> pdb=" O LEU B 39 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N ALA B 107 " --> pdb=" O TYR B 20 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N LYS B 142 " --> pdb=" O SER B 125 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ILE B 127 " --> pdb=" O THR B 140 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N THR B 140 " --> pdb=" O ILE B 127 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LYS B 129 " --> pdb=" O THR B 138 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N THR B 138 " --> pdb=" O LYS B 129 " (cutoff:3.500A) removed outlier: 6.304A 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= AG, first strand: chain 'B' and resid 165 through 167 Processing sheet with id= AH, first strand: chain 'B' and resid 178 through 181 removed outlier: 4.069A pdb=" N ILE B 214 " --> pdb=" O LEU B 181 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'B' and resid 195 through 199 removed outlier: 4.119A pdb=" N PHE B 235 " --> pdb=" O SER B 230 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'b' and resid 36 through 38 removed outlier: 5.345A pdb=" N ALA b 107 " --> pdb=" O TYR b 20 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ARG b 121 " --> pdb=" O VAL b 146 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N LYS b 142 " --> pdb=" O SER b 125 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE b 127 " --> pdb=" O THR b 140 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N THR b 140 " --> pdb=" O ILE b 127 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N LYS b 129 " --> pdb=" O THR b 138 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N THR b 138 " --> pdb=" O LYS b 129 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N ALA b 85 " --> pdb=" O VAL b 42 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N VAL b 42 " --> pdb=" O ALA b 85 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'b' and resid 54 through 56 Processing sheet with id= AL, first strand: chain 'b' and resid 164 through 167 Processing sheet with id= AM, first strand: chain 'b' and resid 178 through 181 Processing sheet with id= AN, first strand: chain 'b' and resid 195 through 197 removed outlier: 3.941A pdb=" N PHE b 235 " --> pdb=" O SER b 230 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'A' and resid 36 through 39 removed outlier: 4.469A pdb=" N LEU A 17 " --> pdb=" O LEU A 39 " (cutoff:3.500A) removed outlier: 5.204A pdb=" N ALA A 107 " --> pdb=" O TYR A 20 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N LYS A 142 " --> pdb=" O SER A 125 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N ILE A 127 " --> pdb=" O THR A 140 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N THR A 140 " --> pdb=" O ILE A 127 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N LYS A 129 " --> pdb=" O THR A 138 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N THR A 138 " --> pdb=" O LYS A 129 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N ALA A 85 " --> pdb=" O VAL A 42 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N VAL A 42 " --> pdb=" O ALA A 85 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'A' and resid 54 through 56 Processing sheet with id= AQ, first strand: chain 'A' and resid 165 through 167 Processing sheet with id= AR, first strand: chain 'A' and resid 178 through 181 removed outlier: 4.037A pdb=" N ILE A 214 " --> pdb=" O LEU A 181 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'A' and resid 196 through 199 removed outlier: 4.397A pdb=" N PHE A 235 " --> pdb=" O SER A 230 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'a' and resid 36 through 38 removed outlier: 5.136A pdb=" N ALA a 107 " --> pdb=" O TYR a 20 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N LYS a 142 " --> pdb=" O SER a 125 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ILE a 127 " --> pdb=" O THR a 140 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N THR a 140 " --> pdb=" O ILE a 127 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LYS a 129 " --> pdb=" O THR a 138 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N THR a 138 " --> pdb=" O LYS a 129 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N ALA a 85 " --> pdb=" O VAL a 42 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N VAL a 42 " --> pdb=" O ALA a 85 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'a' and resid 54 through 56 Processing sheet with id= AV, first strand: chain 'a' and resid 164 through 167 Processing sheet with id= AW, first strand: chain 'a' and resid 195 through 199 removed outlier: 3.898A pdb=" N PHE a 235 " --> pdb=" O SER a 230 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'C' and resid 36 through 38 removed outlier: 5.180A pdb=" N ALA C 107 " --> pdb=" O TYR C 20 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N LYS C 142 " --> pdb=" O SER C 125 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ILE C 127 " --> pdb=" O THR C 140 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N THR C 140 " --> pdb=" O ILE C 127 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N LYS C 129 " --> pdb=" O THR C 138 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N THR C 138 " --> pdb=" O LYS C 129 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N ALA C 85 " --> pdb=" O VAL C 42 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL C 42 " --> pdb=" O ALA C 85 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'C' and resid 54 through 56 Processing sheet with id= AZ, first strand: chain 'C' and resid 165 through 167 Processing sheet with id= BA, first strand: chain 'C' and resid 178 through 181 removed outlier: 3.939A pdb=" N ILE C 214 " --> pdb=" O LEU C 181 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'C' and resid 196 through 199 removed outlier: 4.342A pdb=" N PHE C 235 " --> pdb=" O SER C 230 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'c' and resid 36 through 38 removed outlier: 5.341A pdb=" N ALA c 107 " --> pdb=" O TYR c 20 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N LYS c 142 " --> pdb=" O SER c 125 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ILE c 127 " --> pdb=" O THR c 140 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N THR c 140 " --> pdb=" O ILE c 127 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N LYS c 129 " --> pdb=" O THR c 138 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N THR c 138 " --> pdb=" O LYS c 129 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N ALA c 85 " --> pdb=" O VAL c 42 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N VAL c 42 " --> pdb=" O ALA c 85 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'c' and resid 54 through 56 Processing sheet with id= BE, first strand: chain 'c' and resid 164 through 167 Processing sheet with id= BF, first strand: chain 'c' and resid 178 through 181 Processing sheet with id= BG, first strand: chain 'c' and resid 195 through 199 removed outlier: 3.842A pdb=" N PHE c 235 " --> pdb=" O SER c 230 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'D' and resid 13 through 15 Processing sheet with id= BI, first strand: chain 'D' and resid 21 through 24 Processing sheet with id= BJ, first strand: chain 'D' and resid 90 through 93 Processing sheet with id= BK, first strand: chain 'E' and resid 85 through 89 removed outlier: 7.158A pdb=" N THR E 115 " --> pdb=" O SER E 200 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N TYR E 202 " --> pdb=" O ARG E 113 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N ARG E 113 " --> pdb=" O TYR E 202 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N GLU E 204 " --> pdb=" O ARG E 111 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N ARG E 111 " --> pdb=" O GLU E 204 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'E' and resid 180 through 183 Processing sheet with id= BM, first strand: chain 'E' and resid 243 through 246 Processing sheet with id= BN, first strand: chain 'E' and resid 311 through 313 Processing sheet with id= BO, first strand: chain 'E' and resid 350 through 352 Processing sheet with id= BP, first strand: chain 'E' and resid 369 through 372 removed outlier: 3.938A pdb=" N TRP E 369 " --> pdb=" O VAL E 478 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N THR E 587 " --> pdb=" O VAL E 574 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ILE E 576 " --> pdb=" O ALA E 585 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N ALA E 585 " --> pdb=" O ILE E 576 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N GLN E 460 " --> pdb=" O GLN E 590 " (cutoff:3.500A) Processing sheet with id= BQ, first strand: chain 'E' and resid 411 through 418 removed outlier: 3.692A pdb=" N GLU E 411 " --> pdb=" O ASP E 405 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'E' and resid 492 through 494 removed outlier: 6.562A pdb=" N VAL E 558 " --> pdb=" O VAL E 524 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL E 524 " --> pdb=" O VAL E 558 " (cutoff:3.500A) Processing sheet with id= BS, first strand: chain 'E' and resid 495 through 499 removed outlier: 6.663A pdb=" N THR E 506 " --> pdb=" O LEU E 496 " (cutoff:3.500A) removed outlier: 4.987A pdb=" N VAL E 498 " --> pdb=" O THR E 504 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR E 504 " --> pdb=" O VAL E 498 " (cutoff:3.500A) Processing sheet with id= BT, first strand: chain 'E' and resid 625 through 629 Processing sheet with id= BU, first strand: chain 'E' and resid 705 through 711 removed outlier: 4.873A pdb=" N ASN E 687 " --> pdb=" O THR E 659 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N VAL E 658 " --> pdb=" O LEU E 667 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N LEU E 667 " --> pdb=" O VAL E 658 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'E' and resid 719 through 724 Processing sheet with id= BW, first strand: chain 'E' and resid 801 through 805 removed outlier: 3.804A pdb=" N GLY E 767 " --> pdb=" O PHE E 746 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N PHE E 748 " --> pdb=" O TYR E 765 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N TYR E 765 " --> pdb=" O PHE E 748 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'F' and resid 13 through 15 Processing sheet with id= BY, first strand: chain 'F' and resid 21 through 24 Processing sheet with id= BZ, first strand: chain 'F' and resid 71 through 74 Processing sheet with id= CA, first strand: chain 'G' and resid 35 through 39 removed outlier: 6.765A pdb=" N VAL G 151 " --> pdb=" O GLU G 138 " (cutoff:3.500A) removed outlier: 4.720A pdb=" N CYS G 140 " --> pdb=" O SER G 149 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N SER G 149 " --> pdb=" O CYS G 140 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'G' and resid 49 through 51 Processing sheet with id= CC, first strand: chain 'O' and resid 36 through 39 removed outlier: 4.678A pdb=" N LEU O 17 " --> pdb=" O LEU O 39 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N ALA O 107 " --> pdb=" O TYR O 20 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N LYS O 142 " --> pdb=" O SER O 125 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ILE O 127 " --> pdb=" O THR O 140 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N THR O 140 " --> pdb=" O ILE O 127 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LYS O 129 " --> pdb=" O THR O 138 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR O 138 " --> pdb=" O LYS O 129 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N ALA O 85 " --> pdb=" O VAL O 42 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N VAL O 42 " --> pdb=" O ALA O 85 " (cutoff:3.500A) Processing sheet with id= CD, first strand: chain 'O' and resid 54 through 56 Processing sheet with id= CE, first strand: chain 'O' and resid 165 through 167 Processing sheet with id= CF, first strand: chain 'O' and resid 178 through 181 removed outlier: 4.203A pdb=" N ILE O 214 " --> pdb=" O LEU O 181 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'O' and resid 195 through 199 removed outlier: 4.160A pdb=" N PHE O 235 " --> pdb=" O SER O 230 " (cutoff:3.500A) Processing sheet with id= CH, first strand: chain 'P' and resid 36 through 38 removed outlier: 5.548A pdb=" N ALA P 107 " --> pdb=" O TYR P 20 " (cutoff:3.500A) removed outlier: 6.307A pdb=" N LYS P 142 " --> pdb=" O SER P 125 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N ILE P 127 " --> pdb=" O THR P 140 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N THR P 140 " --> pdb=" O ILE P 127 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N LYS P 129 " --> pdb=" O THR P 138 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N THR P 138 " --> pdb=" O LYS P 129 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N ALA P 85 " --> pdb=" O VAL P 42 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N VAL P 42 " --> pdb=" O ALA P 85 " (cutoff:3.500A) Processing sheet with id= CI, first strand: chain 'P' and resid 54 through 56 Processing sheet with id= CJ, first strand: chain 'P' and resid 164 through 167 removed outlier: 3.871A pdb=" N THR P 165 " --> pdb=" O ALA P 184 " (cutoff:3.500A) Processing sheet with id= CK, first strand: chain 'P' and resid 178 through 181 Processing sheet with id= CL, first strand: chain 'P' and resid 195 through 199 removed outlier: 4.075A pdb=" N PHE P 235 " --> pdb=" O SER P 230 " (cutoff:3.500A) Processing sheet with id= CM, first strand: chain 'Q' and resid 36 through 39 removed outlier: 4.514A pdb=" N LEU Q 17 " --> pdb=" O LEU Q 39 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ALA Q 107 " --> pdb=" O TYR Q 20 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N LYS Q 142 " --> pdb=" O SER Q 125 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ILE Q 127 " --> pdb=" O THR Q 140 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N THR Q 140 " --> pdb=" O ILE Q 127 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N LYS Q 129 " --> pdb=" O THR Q 138 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N THR Q 138 " --> pdb=" O LYS Q 129 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N ALA Q 85 " --> pdb=" O VAL Q 42 " (cutoff:3.500A) removed outlier: 6.749A 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: 3.989A pdb=" N ILE Q 214 " --> pdb=" O LEU Q 181 " (cutoff:3.500A) Processing sheet with id= CQ, first strand: chain 'Q' and resid 195 through 199 removed outlier: 4.116A 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: 5.429A pdb=" N ALA R 107 " --> pdb=" O TYR R 20 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG R 121 " --> pdb=" O VAL R 146 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N LYS R 142 " --> pdb=" O SER R 125 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ILE R 127 " --> pdb=" O THR R 140 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N THR R 140 " --> pdb=" O ILE R 127 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LYS R 129 " --> pdb=" O THR R 138 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N THR R 138 " --> pdb=" O LYS R 129 " (cutoff:3.500A) removed outlier: 6.043A pdb=" N ALA R 85 " --> pdb=" O VAL R 42 " (cutoff:3.500A) removed outlier: 6.773A 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 178 through 181 Processing sheet with id= CV, first strand: chain 'R' and resid 195 through 197 removed outlier: 3.860A pdb=" N PHE R 235 " --> pdb=" O SER R 230 " (cutoff:3.500A) Processing sheet with id= CW, first strand: chain 'S' and resid 36 through 39 removed outlier: 4.474A pdb=" N LEU S 17 " --> pdb=" O LEU S 39 " (cutoff:3.500A) removed outlier: 5.113A pdb=" N ALA S 107 " --> pdb=" O TYR S 20 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N LYS S 142 " --> pdb=" O SER S 125 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N ILE S 127 " --> pdb=" O THR S 140 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N THR S 140 " --> pdb=" O ILE S 127 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N LYS S 129 " --> pdb=" O THR S 138 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N THR S 138 " --> pdb=" O LYS S 129 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N ALA S 85 " --> pdb=" O VAL S 42 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N VAL S 42 " --> pdb=" O ALA S 85 " (cutoff:3.500A) Processing sheet with id= CX, first strand: chain 'S' and resid 54 through 56 Processing sheet with id= CY, first strand: chain 'S' and resid 165 through 167 Processing sheet with id= CZ, first strand: chain 'S' and resid 178 through 181 removed outlier: 4.017A pdb=" N ILE S 214 " --> pdb=" O LEU S 181 " (cutoff:3.500A) Processing sheet with id= DA, first strand: chain 'S' and resid 196 through 199 removed outlier: 4.472A pdb=" N PHE S 235 " --> pdb=" O SER S 230 " (cutoff:3.500A) Processing sheet with id= DB, first strand: chain 'T' and resid 36 through 38 removed outlier: 5.169A pdb=" N ALA T 107 " --> pdb=" O TYR T 20 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N LYS T 142 " --> pdb=" O SER T 125 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ILE T 127 " --> pdb=" O THR T 140 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N THR T 140 " --> pdb=" O ILE T 127 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N LYS T 129 " --> pdb=" O THR T 138 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N THR T 138 " --> pdb=" O LYS T 129 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N ALA T 85 " --> pdb=" O VAL T 42 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N VAL T 42 " --> pdb=" O ALA T 85 " (cutoff:3.500A) Processing sheet with id= DC, first strand: chain 'T' and resid 54 through 56 Processing sheet with id= DD, first strand: chain 'T' and resid 164 through 167 Processing sheet with id= DE, first strand: chain 'T' and resid 195 through 199 removed outlier: 3.883A pdb=" N PHE T 235 " --> pdb=" O SER T 230 " (cutoff:3.500A) Processing sheet with id= DF, first strand: chain 'U' and resid 36 through 38 removed outlier: 5.215A pdb=" N ALA U 107 " --> pdb=" O TYR U 20 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N LYS U 142 " --> pdb=" O SER U 125 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ILE U 127 " --> pdb=" O THR U 140 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N THR U 140 " --> pdb=" O ILE U 127 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LYS U 129 " --> pdb=" O THR U 138 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N THR U 138 " --> pdb=" O LYS U 129 " (cutoff:3.500A) Processing sheet with id= DG, first strand: chain 'U' and resid 54 through 56 Processing sheet with id= DH, first strand: chain 'U' and resid 165 through 167 Processing sheet with id= DI, first strand: chain 'U' and resid 178 through 181 removed outlier: 4.014A pdb=" N ILE U 214 " --> pdb=" O LEU U 181 " (cutoff:3.500A) Processing sheet with id= DJ, first strand: chain 'U' and resid 196 through 199 removed outlier: 4.431A pdb=" N PHE U 235 " --> pdb=" O SER U 230 " (cutoff:3.500A) Processing sheet with id= DK, first strand: chain 'W' and resid 36 through 38 removed outlier: 5.280A pdb=" N ALA W 107 " --> pdb=" O TYR W 20 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N LYS W 142 " --> pdb=" O SER W 125 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N ILE W 127 " --> pdb=" O THR W 140 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N THR W 140 " --> pdb=" O ILE W 127 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N ALA W 85 " --> pdb=" O VAL W 42 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N VAL W 42 " --> pdb=" O ALA W 85 " (cutoff:3.500A) Processing sheet with id= DL, first strand: chain 'W' and resid 54 through 56 Processing sheet with id= DM, first strand: chain 'W' and resid 164 through 167 Processing sheet with id= DN, first strand: chain 'W' and resid 178 through 181 Processing sheet with id= DO, first strand: chain 'W' and resid 195 through 199 removed outlier: 3.847A pdb=" N PHE W 235 " --> pdb=" O SER W 230 " (cutoff:3.500A) Processing sheet with id= DP, first strand: chain 'X' and resid 13 through 15 Processing sheet with id= DQ, first strand: chain 'X' and resid 21 through 24 Processing sheet with id= DR, first strand: chain 'X' and resid 90 through 93 Processing sheet with id= DS, first strand: chain 'Y' and resid 85 through 89 removed outlier: 7.111A pdb=" N THR Y 115 " --> pdb=" O SER Y 200 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N TYR Y 202 " --> pdb=" O ARG Y 113 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N ARG Y 113 " --> pdb=" O TYR Y 202 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N GLU Y 204 " --> pdb=" O ARG Y 111 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N ARG Y 111 " --> pdb=" O GLU Y 204 " (cutoff:3.500A) Processing sheet with id= DT, first strand: chain 'Y' and resid 180 through 183 Processing sheet with id= DU, first strand: chain 'Y' and resid 243 through 246 Processing sheet with id= DV, first strand: chain 'Y' and resid 311 through 313 Processing sheet with id= DW, first strand: chain 'Y' and resid 350 through 352 Processing sheet with id= DX, first strand: chain 'Y' and resid 369 through 372 removed outlier: 3.987A pdb=" N TRP Y 369 " --> pdb=" O VAL Y 478 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N THR Y 587 " --> pdb=" O VAL Y 574 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE Y 576 " --> pdb=" O ALA Y 585 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N ALA Y 585 " --> pdb=" O ILE Y 576 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N GLN Y 460 " --> pdb=" O GLN Y 590 " (cutoff:3.500A) Processing sheet with id= DY, first strand: chain 'Y' and resid 411 through 418 removed outlier: 3.657A pdb=" N GLU Y 411 " --> pdb=" O ASP Y 405 " (cutoff:3.500A) Processing sheet with id= DZ, first strand: chain 'Y' and resid 492 through 494 removed outlier: 6.593A pdb=" N VAL Y 558 " --> pdb=" O VAL Y 524 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N VAL Y 524 " --> pdb=" O VAL Y 558 " (cutoff:3.500A) Processing sheet with id= EA, first strand: chain 'Y' and resid 495 through 499 removed outlier: 6.731A pdb=" N THR Y 506 " --> pdb=" O LEU Y 496 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N VAL Y 498 " --> pdb=" O THR Y 504 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N THR Y 504 " --> pdb=" O VAL Y 498 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N SER Y 537 " --> pdb=" O LYS Y 545 " (cutoff:3.500A) Processing sheet with id= EB, first strand: chain 'Y' and resid 625 through 629 Processing sheet with id= EC, first strand: chain 'Y' and resid 705 through 711 removed outlier: 4.868A pdb=" N ASN Y 687 " --> pdb=" O THR Y 659 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N VAL Y 658 " --> pdb=" O LEU Y 667 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N LEU Y 667 " --> pdb=" O VAL Y 658 " (cutoff:3.500A) Processing sheet with id= ED, first strand: chain 'Y' and resid 719 through 724 Processing sheet with id= EE, first strand: chain 'Y' and resid 801 through 805 removed outlier: 3.808A pdb=" N GLY Y 767 " --> pdb=" O PHE Y 746 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N PHE Y 748 " --> pdb=" O TYR Y 765 " (cutoff:3.500A) removed outlier: 6.300A pdb=" N TYR Y 765 " --> pdb=" O PHE Y 748 " (cutoff:3.500A) Processing sheet with id= 0, first strand: chain 'Z' and resid 13 through 15 Processing sheet with id= 1, first strand: chain 'Z' and resid 21 through 24 Processing sheet with id= 2, first strand: chain 'Z' and resid 71 through 74 Processing sheet with id= 3, first strand: chain 'd' and resid 35 through 39 removed outlier: 6.724A pdb=" N VAL d 151 " --> pdb=" O GLU d 138 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N CYS d 140 " --> pdb=" O SER d 149 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N SER d 149 " --> pdb=" O CYS d 140 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'd' and resid 49 through 51 Processing sheet with id= 5, first strand: chain 'g' and resid 36 through 39 removed outlier: 4.505A pdb=" N LEU g 17 " --> pdb=" O LEU g 39 " (cutoff:3.500A) removed outlier: 5.232A pdb=" N ALA g 107 " --> pdb=" O TYR g 20 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N LYS g 142 " --> pdb=" O SER g 125 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE g 127 " --> pdb=" O THR g 140 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N THR g 140 " --> pdb=" O ILE g 127 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N LYS g 129 " --> pdb=" O THR g 138 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N THR g 138 " --> pdb=" O LYS g 129 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N ALA g 85 " --> pdb=" O VAL g 42 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N VAL g 42 " --> pdb=" O ALA g 85 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'g' and resid 54 through 56 Processing sheet with id= 7, first strand: chain 'g' and resid 165 through 167 Processing sheet with id= 8, first strand: chain 'g' and resid 178 through 181 removed outlier: 4.247A pdb=" N ILE g 214 " --> pdb=" O LEU g 181 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'g' and resid 195 through 199 removed outlier: 4.200A pdb=" N PHE g 235 " --> pdb=" O SER g 230 " (cutoff:3.500A) Processing sheet with id= :, first strand: chain 'h' and resid 36 through 38 removed outlier: 5.552A pdb=" N ALA h 107 " --> pdb=" O TYR h 20 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N LYS h 142 " --> pdb=" O SER h 125 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ILE h 127 " --> pdb=" O THR h 140 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N THR h 140 " --> pdb=" O ILE h 127 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N LYS h 129 " --> pdb=" O THR h 138 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N THR h 138 " --> pdb=" O LYS h 129 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ALA h 85 " --> pdb=" O VAL h 42 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N VAL h 42 " --> pdb=" O ALA h 85 " (cutoff:3.500A) Processing sheet with id= ;, first strand: chain 'h' and resid 54 through 56 Processing sheet with id= <, first strand: chain 'h' and resid 164 through 167 removed outlier: 4.014A pdb=" N THR h 165 " --> pdb=" O ALA h 184 " (cutoff:3.500A) Processing sheet with id= =, first strand: chain 'h' and resid 179 through 181 Processing sheet with id= >, first strand: chain 'h' and resid 195 through 199 removed outlier: 4.073A pdb=" N PHE h 235 " --> pdb=" O SER h 230 " (cutoff:3.500A) Processing sheet with id= ?, first strand: chain 'i' and resid 36 through 39 removed outlier: 4.705A pdb=" N LEU i 17 " --> pdb=" O LEU i 39 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N ALA i 107 " --> pdb=" O TYR i 20 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N LYS i 142 " --> pdb=" O SER i 125 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ILE i 127 " --> pdb=" O THR i 140 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N THR i 140 " --> pdb=" O ILE i 127 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N LYS i 129 " --> pdb=" O THR i 138 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N THR i 138 " --> pdb=" O LYS i 129 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N ALA i 85 " --> pdb=" O VAL i 42 " (cutoff:3.500A) removed outlier: 6.770A 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= A, first strand: chain 'i' and resid 165 through 167 Processing sheet with id= (, first strand: chain 'i' and resid 178 through 181 removed outlier: 4.006A pdb=" N ILE i 214 " --> pdb=" O LEU i 181 " (cutoff:3.500A) Processing sheet with id= ), first strand: chain 'i' and resid 195 through 199 removed outlier: 4.127A 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: 5.355A pdb=" N ALA j 107 " --> pdb=" O TYR j 20 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N ARG j 121 " --> pdb=" O VAL j 146 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N LYS j 142 " --> pdb=" O SER j 125 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ILE j 127 " --> pdb=" O THR j 140 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N THR j 140 " --> pdb=" O ILE j 127 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N LYS j 129 " --> pdb=" O THR j 138 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N THR j 138 " --> pdb=" O LYS j 129 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N ALA j 85 " --> pdb=" O VAL j 42 " (cutoff:3.500A) removed outlier: 6.946A 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 178 through 181 Processing sheet with id= ., first strand: chain 'j' and resid 195 through 197 removed outlier: 3.891A 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: 4.488A pdb=" N LEU k 17 " --> pdb=" O LEU k 39 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N ALA k 107 " --> pdb=" O TYR k 20 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N LYS k 142 " --> pdb=" O SER k 125 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ILE k 127 " --> pdb=" O THR k 140 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N THR k 140 " --> pdb=" O ILE k 127 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N LYS k 129 " --> pdb=" O THR k 138 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N THR k 138 " --> pdb=" O LYS k 129 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N ALA k 85 " --> pdb=" O VAL k 42 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N VAL k 42 " --> pdb=" O ALA k 85 " (cutoff:3.500A) Processing sheet with id= 0, first strand: chain 'k' and resid 54 through 56 Processing sheet with id= 1, first strand: chain 'k' and resid 165 through 167 Processing sheet with id= 2, first strand: chain 'k' and resid 178 through 181 removed outlier: 4.003A pdb=" N ILE k 214 " --> pdb=" O LEU k 181 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'k' and resid 196 through 199 removed outlier: 4.476A pdb=" N PHE k 235 " --> pdb=" O SER k 230 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'l' and resid 36 through 38 removed outlier: 5.159A pdb=" N ALA l 107 " --> pdb=" O TYR l 20 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N LYS l 142 " --> pdb=" O SER l 125 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ILE l 127 " --> pdb=" O THR l 140 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THR l 140 " --> pdb=" O ILE l 127 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N ALA l 85 " --> pdb=" O VAL l 42 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL l 42 " --> pdb=" O ALA l 85 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'l' and resid 54 through 56 Processing sheet with id= 6, first strand: chain 'l' and resid 164 through 167 Processing sheet with id= 7, first strand: chain 'l' and resid 195 through 199 removed outlier: 3.868A pdb=" N PHE l 235 " --> pdb=" O SER l 230 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'n' and resid 36 through 38 removed outlier: 5.164A pdb=" N ALA n 107 " --> pdb=" O TYR n 20 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N LYS n 142 " --> pdb=" O SER n 125 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE n 127 " --> pdb=" O THR n 140 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N THR n 140 " --> pdb=" O ILE n 127 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N LYS n 129 " --> pdb=" O THR n 138 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N THR n 138 " --> pdb=" O LYS n 129 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'n' and resid 54 through 56 Processing sheet with id= :, first strand: chain 'n' and resid 165 through 167 Processing sheet with id= ;, first strand: chain 'n' and resid 178 through 181 removed outlier: 4.011A pdb=" N ILE n 214 " --> pdb=" O LEU n 181 " (cutoff:3.500A) Processing sheet with id= <, first strand: chain 'n' and resid 196 through 199 removed outlier: 4.387A 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: 5.340A pdb=" N ALA o 107 " --> pdb=" O TYR o 20 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N LYS o 142 " --> pdb=" O SER o 125 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N ILE o 127 " --> pdb=" O THR o 140 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N THR o 140 " --> pdb=" O ILE o 127 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N ALA o 85 " --> pdb=" O VAL o 42 " (cutoff:3.500A) removed outlier: 7.078A 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 164 through 167 Processing sheet with id= @, first strand: chain 'o' and resid 178 through 181 Processing sheet with id= A, first strand: chain 'o' and resid 195 through 199 removed outlier: 3.852A pdb=" N PHE o 235 " --> pdb=" O SER o 230 " (cutoff:3.500A) 2363 hydrogen bonds defined for protein. 6213 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: 39.02 Time building geometry restraints manager: 26.40 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.43: 33958 1.43 - 1.65: 44489 1.65 - 1.86: 471 1.86 - 2.07: 0 2.07 - 2.28: 36 Bond restraints: 78954 Sorted by residual: bond pdb=" C PRO Y 173 " pdb=" N PRO Y 174 " ideal model delta sigma weight residual 1.331 1.364 -0.033 1.21e-02 6.83e+03 7.47e+00 bond pdb=" CB GLU C 49 " pdb=" CG GLU C 49 " ideal model delta sigma weight residual 1.520 1.467 0.053 3.00e-02 1.11e+03 3.12e+00 bond pdb=" CB LYS N 158 " pdb=" CG LYS N 158 " ideal model delta sigma weight residual 1.520 1.562 -0.042 3.00e-02 1.11e+03 2.01e+00 bond pdb=" CB GLU e 837 " pdb=" CG GLU e 837 " ideal model delta sigma weight residual 1.520 1.478 0.042 3.00e-02 1.11e+03 1.95e+00 bond pdb=" CB ASP W 64 " pdb=" CG ASP W 64 " ideal model delta sigma weight residual 1.516 1.550 -0.034 2.50e-02 1.60e+03 1.85e+00 ... (remaining 78949 not shown) Histogram of bond angle deviations from ideal: 73.61 - 85.73: 36 85.73 - 97.85: 1 97.85 - 109.98: 13465 109.98 - 122.10: 75995 122.10 - 134.22: 18083 Bond angle restraints: 107580 Sorted by residual: angle pdb=" C GLU a 63 " pdb=" N ASP a 64 " pdb=" CA ASP a 64 " ideal model delta sigma weight residual 121.54 132.10 -10.56 1.91e+00 2.74e-01 3.06e+01 angle pdb=" CA MET j 212 " pdb=" CB MET j 212 " pdb=" CG MET j 212 " ideal model delta sigma weight residual 114.10 124.47 -10.37 2.00e+00 2.50e-01 2.69e+01 angle pdb=" C GLU U 63 " pdb=" N ASP U 64 " pdb=" CA ASP U 64 " ideal model delta sigma weight residual 121.54 131.40 -9.86 1.91e+00 2.74e-01 2.66e+01 angle pdb=" CA MET R 212 " pdb=" CB MET R 212 " pdb=" CG MET R 212 " ideal model delta sigma weight residual 114.10 124.15 -10.05 2.00e+00 2.50e-01 2.53e+01 angle pdb=" C GLU T 63 " pdb=" N ASP T 64 " pdb=" CA ASP T 64 " ideal model delta sigma weight residual 121.54 130.97 -9.43 1.91e+00 2.74e-01 2.44e+01 ... (remaining 107575 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 39782 17.97 - 35.94: 4979 35.94 - 53.91: 1594 53.91 - 71.88: 309 71.88 - 89.85: 94 Dihedral angle restraints: 46758 sinusoidal: 17643 harmonic: 29115 Sorted by residual: dihedral pdb=" CA LEU f 189 " pdb=" C LEU f 189 " pdb=" N PRO f 190 " pdb=" CA PRO f 190 " ideal model delta harmonic sigma weight residual 180.00 134.65 45.35 0 5.00e+00 4.00e-02 8.23e+01 dihedral pdb=" CA LEU I 189 " pdb=" C LEU I 189 " pdb=" N PRO I 190 " pdb=" CA PRO I 190 " ideal model delta harmonic sigma weight residual 180.00 135.05 44.95 0 5.00e+00 4.00e-02 8.08e+01 dihedral pdb=" CA LEU N 189 " pdb=" C LEU N 189 " pdb=" N PRO N 190 " pdb=" CA PRO N 190 " ideal model delta harmonic sigma weight residual 180.00 135.55 44.45 0 5.00e+00 4.00e-02 7.90e+01 ... (remaining 46755 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.071: 10743 0.071 - 0.141: 1591 0.141 - 0.212: 42 0.212 - 0.283: 7 0.283 - 0.353: 1 Chirality restraints: 12384 Sorted by residual: chirality pdb=" CG LEU e 847 " pdb=" CB LEU e 847 " pdb=" CD1 LEU e 847 " pdb=" CD2 LEU e 847 " both_signs ideal model delta sigma weight residual False -2.59 -2.24 -0.35 2.00e-01 2.50e+01 3.12e+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 -2.35 -0.28 2.00e-01 2.50e+01 1.90e+00 chirality pdb=" CG LEU N 189 " pdb=" CB LEU N 189 " pdb=" CD1 LEU N 189 " pdb=" CD2 LEU N 189 " both_signs ideal model delta sigma weight residual False -2.59 -2.32 -0.27 2.00e-01 2.50e+01 1.88e+00 ... (remaining 12381 not shown) Planarity restraints: 13893 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU f 189 " -0.117 5.00e-02 4.00e+02 1.77e-01 5.00e+01 pdb=" N PRO f 190 " 0.305 5.00e-02 4.00e+02 pdb=" CA PRO f 190 " -0.104 5.00e-02 4.00e+02 pdb=" CD PRO f 190 " -0.084 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU I 189 " 0.117 5.00e-02 4.00e+02 1.76e-01 4.97e+01 pdb=" N PRO I 190 " -0.304 5.00e-02 4.00e+02 pdb=" CA PRO I 190 " 0.106 5.00e-02 4.00e+02 pdb=" CD PRO I 190 " 0.082 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU N 189 " 0.115 5.00e-02 4.00e+02 1.74e-01 4.82e+01 pdb=" N PRO N 190 " -0.300 5.00e-02 4.00e+02 pdb=" CA PRO N 190 " 0.103 5.00e-02 4.00e+02 pdb=" CD PRO N 190 " 0.082 5.00e-02 4.00e+02 ... (remaining 13890 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 1355 2.61 - 3.18: 66292 3.18 - 3.76: 119020 3.76 - 4.33: 167972 4.33 - 4.90: 283621 Nonbonded interactions: 638260 Sorted by model distance: nonbonded pdb=" O SER i 210 " pdb=" OG1 THR i 213 " model vdw 2.040 2.440 nonbonded pdb=" O SER Q 210 " pdb=" OG1 THR Q 213 " model vdw 2.044 2.440 nonbonded pdb=" O SER B 210 " pdb=" OG1 THR B 213 " model vdw 2.047 2.440 nonbonded pdb=" OG SER j 199 " pdb=" OD1 ASP j 201 " model vdw 2.126 2.440 nonbonded pdb=" OE1 GLU D 59 " pdb=" OH TYR F 77 " model vdw 2.131 2.440 ... (remaining 638255 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 'O' selection = chain 'P' 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 'a' and resid 4 through 246) selection = (chain 'b' and resid 4 through 246) selection = (chain 'c' and resid 4 through 246) selection = chain 'g' selection = chain 'h' 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 'D' selection = chain 'F' selection = chain 'M' selection = chain 'X' selection = chain 'Z' selection = chain 'm' } ncs_group { reference = chain 'E' selection = chain 'J' selection = chain 'Y' } ncs_group { reference = chain 'G' selection = chain 'L' selection = chain 'd' } ncs_group { reference = chain 'H' selection = chain 'K' selection = chain 'e' } ncs_group { reference = chain 'I' 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: 4.720 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 24.670 Check model and map are aligned: 0.870 Set scattering table: 0.590 Process input model: 184.100 Find NCS groups from input model: 4.630 Set up NCS constraints: 0.520 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 231.460 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 78954 Z= 0.243 Angle : 0.663 18.222 107580 Z= 0.344 Chirality : 0.046 0.353 12384 Planarity : 0.005 0.177 13893 Dihedral : 18.103 89.847 28110 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 11.95 Ramachandran Plot: Outliers : 0.60 % Allowed : 7.13 % Favored : 92.27 % Rotamer: Outliers : 7.11 % Allowed : 30.28 % Favored : 62.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: -1.70 (0.08), residues: 10164 helix: 0.22 (0.17), residues: 912 sheet: -0.64 (0.08), residues: 4200 loop : -1.80 (0.08), residues: 5052 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP m 89 HIS 0.007 0.001 HIS E 826 PHE 0.027 0.001 PHE Y 818 TYR 0.023 0.001 TYR n 55 ARG 0.018 0.000 ARG n 121 *********************** 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 1311 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 594 poor density : 717 time to evaluate : 6.697 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: J 31 SER cc_start: 0.8470 (m) cc_final: 0.8209 (p) REVERT: m 103 GLU cc_start: 0.7842 (pp20) cc_final: 0.7415 (pp20) REVERT: I 158 LYS cc_start: 0.8468 (tppt) cc_final: 0.8071 (tptm) REVERT: B 57 ASP cc_start: 0.8794 (t0) cc_final: 0.8490 (t0) REVERT: P 8 MET cc_start: 0.8684 (mmp) cc_final: 0.8449 (mmm) REVERT: Y 31 SER cc_start: 0.8560 (m) cc_final: 0.8294 (p) REVERT: f 223 ARG cc_start: 0.5895 (ptm-80) cc_final: 0.5425 (ppt-90) REVERT: i 212 MET cc_start: 0.4000 (tpp) cc_final: 0.3521 (tpp) REVERT: n 91 GLN cc_start: 0.8060 (pp30) cc_final: 0.7845 (pm20) REVERT: o 212 MET cc_start: 0.3057 (tpp) cc_final: 0.2421 (tpt) outliers start: 594 outliers final: 560 residues processed: 1289 average time/residue: 1.2920 time to fit residues: 2325.4604 Evaluate side-chains 1263 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 560 poor density : 703 time to evaluate : 6.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 41 LEU 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 84 VAL Chi-restraints excluded: chain M residue 91 SER Chi-restraints excluded: chain M residue 99 GLU Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 49 SER Chi-restraints excluded: chain J residue 65 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 138 LEU Chi-restraints excluded: chain J residue 149 THR 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 177 PHE Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 233 SER Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 373 ARG Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 439 THR Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 465 SER Chi-restraints excluded: chain J residue 484 ASP Chi-restraints excluded: chain J residue 500 SER Chi-restraints excluded: chain J residue 504 THR Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 535 VAL 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 544 VAL Chi-restraints excluded: chain J residue 583 THR Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 600 ASP Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 629 THR Chi-restraints excluded: chain J residue 646 VAL Chi-restraints excluded: chain J residue 667 LEU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 770 LEU Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 827 LEU Chi-restraints excluded: chain J residue 831 LEU Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain L residue 31 VAL Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 141 SER Chi-restraints excluded: chain L residue 151 VAL Chi-restraints excluded: chain L residue 154 THR Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 167 ILE Chi-restraints excluded: chain L residue 171 ASN Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain I residue 105 ILE Chi-restraints excluded: chain I residue 107 LEU Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain V residue 32 SER Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 68 THR Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 125 SER Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 32 SER Chi-restraints excluded: chain v residue 33 ASP Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 80 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 127 ILE Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 158 VAL Chi-restraints excluded: chain v residue 171 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain v residue 191 THR Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 76 SER Chi-restraints excluded: chain B residue 116 THR Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 136 VAL Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 156 SER Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain B residue 213 THR Chi-restraints excluded: chain B residue 230 SER Chi-restraints excluded: chain B residue 232 ASN Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 16 THR Chi-restraints excluded: chain b residue 17 LEU Chi-restraints excluded: chain b residue 23 SER Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 51 THR Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 180 THR Chi-restraints excluded: chain b residue 182 THR Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain A residue 17 LEU Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 76 SER Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 125 SER Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 146 VAL 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 198 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 70 THR Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 126 SER Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 66 ASP Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 180 THR Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 126 SER Chi-restraints excluded: chain c residue 145 ASN Chi-restraints excluded: chain c residue 146 VAL Chi-restraints excluded: chain c residue 180 THR Chi-restraints excluded: chain c residue 240 GLU Chi-restraints excluded: chain D residue 13 ASP Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 90 SER Chi-restraints excluded: chain D residue 91 SER Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 10 THR Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 30 ILE Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 49 SER Chi-restraints excluded: chain E residue 64 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 124 THR Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 168 VAL Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 233 SER Chi-restraints excluded: chain E residue 241 ARG Chi-restraints excluded: chain E residue 257 SER Chi-restraints excluded: chain E residue 281 THR Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 397 ASN Chi-restraints excluded: chain E residue 412 THR Chi-restraints excluded: chain E residue 439 THR Chi-restraints excluded: chain E residue 465 SER Chi-restraints excluded: chain E residue 502 THR Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 566 LEU Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 648 LYS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 656 LEU Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 703 ASP Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain E residue 827 LEU Chi-restraints excluded: chain E residue 840 ASP Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 74 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 18 SER Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 111 ARG Chi-restraints excluded: chain G residue 151 VAL Chi-restraints excluded: chain G residue 154 THR Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 171 ASN Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain N residue 105 ILE Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 118 THR Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 203 VAL Chi-restraints excluded: chain N residue 204 SER Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 41 LYS Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 68 THR Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 117 VAL Chi-restraints excluded: chain O residue 125 SER Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 203 THR Chi-restraints excluded: chain O residue 217 ASN Chi-restraints excluded: chain O residue 232 ASN Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain P residue 32 SER Chi-restraints excluded: chain P residue 33 ASP Chi-restraints excluded: chain P residue 61 ASP Chi-restraints excluded: chain P residue 66 ASP Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 80 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 127 ILE Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 158 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain P residue 191 THR Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 76 SER Chi-restraints excluded: chain Q residue 116 THR Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 126 SER Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 136 VAL Chi-restraints excluded: chain Q residue 150 SER Chi-restraints excluded: chain Q residue 156 SER Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 166 VAL Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 199 SER Chi-restraints excluded: chain Q residue 230 SER Chi-restraints excluded: chain R residue 16 THR Chi-restraints excluded: chain R residue 17 LEU Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 70 THR Chi-restraints excluded: chain R residue 81 SER Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 180 THR Chi-restraints excluded: chain R residue 199 SER Chi-restraints excluded: chain R residue 213 THR Chi-restraints excluded: chain R residue 243 VAL Chi-restraints excluded: chain S residue 37 SER Chi-restraints excluded: chain S residue 76 SER Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 116 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 148 ARG Chi-restraints excluded: chain S residue 186 GLN 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 215 THR Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 33 ASP Chi-restraints excluded: chain T residue 35 ASP Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 46 THR Chi-restraints excluded: chain T residue 70 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 126 SER Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain T residue 180 THR Chi-restraints excluded: chain T residue 207 VAL Chi-restraints excluded: chain T residue 212 MET Chi-restraints excluded: chain T residue 215 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain U residue 61 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 116 THR Chi-restraints excluded: chain U residue 132 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 180 THR Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 51 THR Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 110 ILE Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 126 SER Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 145 ASN Chi-restraints excluded: chain W residue 180 THR Chi-restraints excluded: chain X residue 43 THR Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 91 SER Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 30 ILE Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 49 SER Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Y residue 115 THR Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 168 VAL Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 197 THR Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 233 SER Chi-restraints excluded: chain Y residue 241 ARG Chi-restraints excluded: chain Y residue 257 SER Chi-restraints excluded: chain Y residue 281 THR Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 330 THR Chi-restraints excluded: chain Y residue 374 SER Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 397 ASN Chi-restraints excluded: chain Y residue 412 THR Chi-restraints excluded: chain Y residue 439 THR Chi-restraints excluded: chain Y residue 461 THR Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 504 THR Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 521 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 535 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 565 THR Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 596 GLU Chi-restraints excluded: chain Y residue 600 ASP Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 667 LEU Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 838 THR Chi-restraints excluded: chain Y residue 840 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain Z residue 106 GLN Chi-restraints excluded: chain d residue 120 ASN Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 171 ASN Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 203 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 217 GLN Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 68 THR Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 117 VAL Chi-restraints excluded: chain g residue 125 SER Chi-restraints excluded: chain g residue 136 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 203 THR Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 45 LEU Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 80 THR Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 158 VAL Chi-restraints excluded: chain h residue 171 THR Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain h residue 182 THR Chi-restraints excluded: chain h residue 191 THR Chi-restraints excluded: chain i residue 17 LEU Chi-restraints excluded: chain i residue 54 SER Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 76 SER Chi-restraints excluded: chain i residue 116 THR Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 156 SER Chi-restraints excluded: chain i residue 181 LEU Chi-restraints excluded: chain i residue 182 THR Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 199 SER Chi-restraints excluded: chain i residue 230 SER Chi-restraints excluded: chain i residue 232 ASN Chi-restraints excluded: chain j residue 23 SER Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 81 SER Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 116 THR 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 158 VAL Chi-restraints excluded: chain j residue 180 THR Chi-restraints excluded: chain j residue 182 THR Chi-restraints excluded: chain j residue 230 SER Chi-restraints excluded: chain j residue 243 VAL Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 76 SER Chi-restraints excluded: chain k residue 83 THR Chi-restraints excluded: chain k residue 116 THR Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain k residue 136 VAL Chi-restraints excluded: chain k residue 146 VAL Chi-restraints excluded: chain k residue 186 GLN 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 207 VAL Chi-restraints excluded: chain k residue 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 35 ASP Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 54 SER Chi-restraints excluded: chain l residue 66 ASP Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 138 THR Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 164 MET Chi-restraints excluded: chain l residue 174 VAL Chi-restraints excluded: chain l residue 180 THR Chi-restraints excluded: chain l residue 190 VAL Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain l residue 207 VAL Chi-restraints excluded: chain l residue 215 THR Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 66 ASP Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 101 ASN Chi-restraints excluded: chain n residue 116 THR Chi-restraints excluded: chain n residue 132 THR Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 159 THR Chi-restraints excluded: chain n residue 179 THR Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 51 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 117 VAL Chi-restraints excluded: chain o residue 126 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 851 optimal weight: 0.3980 chunk 764 optimal weight: 9.9990 chunk 423 optimal weight: 9.9990 chunk 260 optimal weight: 30.0000 chunk 515 optimal weight: 3.9990 chunk 408 optimal weight: 9.9990 chunk 790 optimal weight: 6.9990 chunk 305 optimal weight: 20.0000 chunk 480 optimal weight: 3.9990 chunk 588 optimal weight: 3.9990 chunk 915 optimal weight: 4.9990 overall best weight: 3.4788 ------------------------------------------------------------------------------- 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 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 169 ASN v 225 ASN A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 826 HIS G 232 GLN ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 225 ASN Q 91 GLN S 29 ASN T 225 ASN U 232 ASN ** W 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 177 GLN ** X 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN ** d 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 91 GLN j 74 GLN k 29 ASN n 232 ASN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8323 moved from start: 0.0635 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.082 78954 Z= 0.432 Angle : 0.667 20.933 107580 Z= 0.347 Chirality : 0.048 0.259 12384 Planarity : 0.006 0.181 13893 Dihedral : 9.445 89.178 11683 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 12.64 Ramachandran Plot: Outliers : 0.67 % Allowed : 8.28 % Favored : 91.05 % Rotamer: Outliers : 9.24 % Allowed : 28.20 % Favored : 62.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: -1.83 (0.08), residues: 10164 helix: -0.05 (0.17), residues: 924 sheet: -0.66 (0.08), residues: 4131 loop : -1.90 (0.08), residues: 5109 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP D 89 HIS 0.006 0.001 HIS Z 65 PHE 0.023 0.002 PHE Y 818 TYR 0.018 0.002 TYR E 426 ARG 0.009 0.001 ARG n 121 *********************** 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 1486 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 772 poor density : 714 time to evaluate : 7.791 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: M 7 LYS cc_start: 0.8412 (OUTLIER) cc_final: 0.8204 (mtmm) REVERT: M 13 ASP cc_start: 0.8659 (OUTLIER) cc_final: 0.8416 (t70) REVERT: J 204 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7678 (mt-10) REVERT: J 831 LEU cc_start: 0.8299 (OUTLIER) cc_final: 0.8083 (tm) REVERT: L 111 ARG cc_start: 0.8817 (OUTLIER) cc_final: 0.8379 (ttm-80) REVERT: H 835 ARG cc_start: 0.7834 (OUTLIER) cc_final: 0.7562 (mpp80) REVERT: H 842 MET cc_start: 0.9020 (OUTLIER) cc_final: 0.8764 (mmm) REVERT: V 90 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.8092 (pp20) REVERT: v 102 GLU cc_start: 0.8364 (mp0) cc_final: 0.8006 (mp0) REVERT: b 87 MET cc_start: 0.8452 (OUTLIER) cc_final: 0.7743 (mpp) REVERT: A 17 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8987 (tt) REVERT: A 90 GLU cc_start: 0.8539 (tm-30) cc_final: 0.8202 (tm-30) REVERT: a 64 ASP cc_start: 0.7565 (OUTLIER) cc_final: 0.7343 (p0) REVERT: c 87 MET cc_start: 0.8553 (mmt) cc_final: 0.7586 (mmt) REVERT: D 41 LEU cc_start: 0.7549 (OUTLIER) cc_final: 0.7127 (mm) REVERT: D 103 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7959 (tp30) REVERT: E 90 LEU cc_start: 0.7336 (OUTLIER) cc_final: 0.7084 (pp) REVERT: E 231 GLN cc_start: 0.7589 (OUTLIER) cc_final: 0.7341 (mm110) REVERT: G 128 GLU cc_start: 0.7828 (mp0) cc_final: 0.7586 (mp0) REVERT: N 135 MET cc_start: 0.6353 (ppp) cc_final: 0.6049 (ppp) REVERT: U 164 MET cc_start: 0.3795 (pmm) cc_final: 0.2014 (tpp) REVERT: W 11 LYS cc_start: 0.8158 (mmmm) cc_final: 0.7858 (mmmm) REVERT: W 29 ASN cc_start: 0.7972 (t0) cc_final: 0.7749 (t0) REVERT: W 55 TYR cc_start: 0.7927 (t80) cc_final: 0.7662 (t80) REVERT: W 139 ARG cc_start: 0.8905 (OUTLIER) cc_final: 0.7512 (ttm170) REVERT: X 7 LYS cc_start: 0.8532 (OUTLIER) cc_final: 0.8243 (mtmm) REVERT: X 21 ARG cc_start: 0.8277 (ttp80) cc_final: 0.8033 (ttp80) REVERT: X 103 GLU cc_start: 0.8346 (OUTLIER) cc_final: 0.8115 (tp30) REVERT: Z 1 MET cc_start: 0.5965 (OUTLIER) cc_final: 0.5757 (ttm) REVERT: d 105 ARG cc_start: 0.8756 (OUTLIER) cc_final: 0.8374 (ptm160) REVERT: g 32 SER cc_start: 0.9008 (OUTLIER) cc_final: 0.8667 (m) REVERT: g 90 GLU cc_start: 0.8462 (OUTLIER) cc_final: 0.8164 (pp20) REVERT: h 102 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.8028 (mp0) REVERT: k 235 PHE cc_start: 0.5279 (OUTLIER) cc_final: 0.4937 (t80) REVERT: l 212 MET cc_start: 0.5494 (OUTLIER) cc_final: 0.4624 (tmm) REVERT: n 91 GLN cc_start: 0.8140 (pp30) cc_final: 0.7892 (pm20) REVERT: n 164 MET cc_start: 0.3883 (OUTLIER) cc_final: 0.2188 (tpp) REVERT: o 11 LYS cc_start: 0.8327 (mmmm) cc_final: 0.7982 (mmmm) REVERT: o 102 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.8144 (pp20) outliers start: 772 outliers final: 466 residues processed: 1379 average time/residue: 1.3685 time to fit residues: 2606.9533 Evaluate side-chains 1182 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 493 poor density : 689 time to evaluate : 6.842 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain M residue 13 ASP Chi-restraints excluded: chain M residue 41 LEU Chi-restraints excluded: chain M residue 43 THR 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 84 VAL Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 65 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 138 LEU Chi-restraints excluded: chain J residue 141 ILE Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 177 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 224 SER Chi-restraints excluded: chain J residue 233 SER Chi-restraints excluded: chain J residue 241 ARG Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 373 ARG Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 465 SER Chi-restraints excluded: chain J residue 504 THR Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 535 VAL Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 544 VAL Chi-restraints excluded: chain J residue 598 ILE Chi-restraints excluded: chain J residue 600 ASP Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 667 LEU Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 831 LEU Chi-restraints excluded: chain m residue 7 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 18 SER Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 151 VAL Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 167 ILE Chi-restraints excluded: chain L residue 171 ASN Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain H residue 835 ARG Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain H residue 844 ASP Chi-restraints excluded: chain H residue 849 SER Chi-restraints excluded: chain I residue 118 THR 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 207 ILE Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 58 SER Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 90 GLU Chi-restraints excluded: chain V residue 125 SER Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 174 VAL Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 127 ILE Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 158 VAL Chi-restraints excluded: chain v residue 171 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 135 GLU Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 213 THR Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 51 THR Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 87 MET Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain A residue 17 LEU Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 76 SER Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 125 SER Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 131 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 174 VAL 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 198 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 37 SER Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 64 ASP Chi-restraints excluded: chain a residue 70 THR Chi-restraints excluded: chain a residue 117 VAL Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 126 SER Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 83 THR Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 51 THR Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 240 GLU Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 13 ASP Chi-restraints excluded: chain D residue 41 LEU Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 30 ILE Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 90 LEU Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 168 VAL Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 231 GLN Chi-restraints excluded: chain E residue 233 SER Chi-restraints excluded: chain E residue 281 THR Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 331 THR Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 397 ASN Chi-restraints excluded: chain E residue 412 THR Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 465 SER Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 570 LEU Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 648 LYS Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 675 GLU Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 74 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 111 ARG Chi-restraints excluded: chain G residue 154 THR Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain N residue 118 THR Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 166 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain N residue 203 VAL Chi-restraints excluded: chain N residue 204 SER Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain N residue 209 THR Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 90 GLU Chi-restraints excluded: chain O residue 125 SER Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 217 ASN Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 114 ASN Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 158 VAL Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain P residue 182 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 136 VAL Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 217 ASN Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 70 THR Chi-restraints excluded: chain R residue 81 SER Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 116 THR Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain S residue 7 THR Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 96 LEU Chi-restraints excluded: chain S residue 125 SER Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 186 GLN 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 215 THR Chi-restraints excluded: chain S residue 224 VAL Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 35 ASP Chi-restraints excluded: chain T residue 46 THR Chi-restraints excluded: chain T residue 70 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain T residue 207 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 116 THR Chi-restraints excluded: chain U residue 132 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 165 THR Chi-restraints excluded: chain U residue 179 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 20 VAL Chi-restraints excluded: chain X residue 43 THR Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 103 GLU Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain Y residue 5 SER Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 30 ILE Chi-restraints excluded: chain Y residue 47 LEU Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 92 THR Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 115 THR Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 168 VAL Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 206 ILE Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 233 SER Chi-restraints excluded: chain Y residue 281 THR Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 330 THR Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 397 ASN Chi-restraints excluded: chain Y residue 412 THR Chi-restraints excluded: chain Y residue 433 MET Chi-restraints excluded: chain Y residue 461 THR Chi-restraints excluded: chain Y residue 504 THR Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 521 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 575 SER Chi-restraints excluded: chain Y residue 600 ASP Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 653 LEU Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 840 ASP Chi-restraints excluded: chain Z residue 1 MET Chi-restraints excluded: chain Z residue 13 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 105 ARG Chi-restraints excluded: chain d residue 120 ASN Chi-restraints excluded: chain d residue 143 LEU Chi-restraints excluded: chain d residue 151 VAL Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain e residue 831 ARG Chi-restraints excluded: chain f residue 107 LEU Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 136 THR Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 166 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 182 MET Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 203 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 32 SER Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER 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 127 ILE Chi-restraints excluded: chain g residue 136 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 91 GLN Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 158 VAL Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 17 LEU Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain i residue 150 SER Chi-restraints excluded: chain i residue 182 THR Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 199 SER Chi-restraints excluded: chain i residue 213 THR Chi-restraints excluded: chain j residue 16 THR Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 81 SER Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 116 THR Chi-restraints excluded: chain j residue 125 SER Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 199 SER Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 76 SER Chi-restraints excluded: chain k residue 83 THR Chi-restraints excluded: chain k residue 127 ILE Chi-restraints excluded: chain k residue 136 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 k residue 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain k residue 235 PHE Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 35 ASP Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 46 THR Chi-restraints excluded: chain l residue 66 ASP Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 138 THR Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 207 VAL Chi-restraints excluded: chain l residue 212 MET Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 45 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 97 LEU Chi-restraints excluded: chain n residue 116 THR Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 159 THR Chi-restraints excluded: chain n residue 164 MET Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Chi-restraints excluded: chain o residue 132 THR Chi-restraints excluded: chain o residue 136 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 508 optimal weight: 0.9980 chunk 284 optimal weight: 20.0000 chunk 761 optimal weight: 9.9990 chunk 623 optimal weight: 8.9990 chunk 252 optimal weight: 0.3980 chunk 917 optimal weight: 0.8980 chunk 990 optimal weight: 0.8980 chunk 816 optimal weight: 1.9990 chunk 909 optimal weight: 20.0000 chunk 312 optimal weight: 6.9990 chunk 735 optimal weight: 7.9990 overall best weight: 1.0382 ------------------------------------------------------------------------------- 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 407 ASN J 408 ASN ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 91 GLN ** W 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 91 GLN ** X 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN d 228 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.0476 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 78954 Z= 0.191 Angle : 0.581 18.123 107580 Z= 0.300 Chirality : 0.045 0.250 12384 Planarity : 0.005 0.177 13893 Dihedral : 8.000 123.823 11389 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 11.36 Ramachandran Plot: Outliers : 0.60 % Allowed : 6.97 % Favored : 92.43 % Rotamer: Outliers : 6.98 % Allowed : 30.62 % Favored : 62.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: -1.70 (0.08), residues: 10164 helix: 0.19 (0.17), residues: 924 sheet: -0.63 (0.08), residues: 4158 loop : -1.81 (0.08), residues: 5082 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP D 89 HIS 0.006 0.001 HIS E 826 PHE 0.017 0.001 PHE R 120 TYR 0.019 0.001 TYR Y 771 ARG 0.011 0.000 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 1321 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 583 poor density : 738 time to evaluate : 6.985 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: J 204 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7651 (mt-10) REVERT: J 536 GLN cc_start: 0.8664 (OUTLIER) cc_final: 0.8352 (mp10) REVERT: H 842 MET cc_start: 0.8965 (OUTLIER) cc_final: 0.8732 (mmm) REVERT: v 102 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7769 (mp0) REVERT: B 45 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8910 (tt) REVERT: B 57 ASP cc_start: 0.8774 (t0) cc_final: 0.8478 (t0) REVERT: A 17 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8896 (tt) REVERT: A 90 GLU cc_start: 0.8567 (tm-30) cc_final: 0.8217 (tm-30) REVERT: C 21 LYS cc_start: 0.8983 (OUTLIER) cc_final: 0.8587 (pmtt) REVERT: c 11 LYS cc_start: 0.8169 (mmmm) cc_final: 0.7721 (mmmm) REVERT: c 87 MET cc_start: 0.8552 (mmt) cc_final: 0.7592 (mmt) REVERT: c 212 MET cc_start: 0.2945 (OUTLIER) cc_final: 0.1629 (tpp) REVERT: D 41 LEU cc_start: 0.7363 (OUTLIER) cc_final: 0.7161 (mm) REVERT: D 59 GLU cc_start: 0.8352 (tp30) cc_final: 0.8122 (tp30) REVERT: D 103 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7771 (tp30) REVERT: E 31 SER cc_start: 0.8475 (m) cc_final: 0.8108 (t) REVERT: E 648 LYS cc_start: 0.9030 (OUTLIER) cc_final: 0.8725 (tttt) REVERT: E 758 GLN cc_start: 0.8172 (mm110) cc_final: 0.7888 (pm20) REVERT: G 128 GLU cc_start: 0.7884 (mp0) cc_final: 0.7602 (mp0) REVERT: N 135 MET cc_start: 0.6314 (ppp) cc_final: 0.6090 (ppp) REVERT: Q 135 GLU cc_start: 0.7941 (mt-10) cc_final: 0.7676 (mt-10) REVERT: S 17 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8753 (mt) REVERT: T 64 ASP cc_start: 0.7307 (OUTLIER) cc_final: 0.7051 (p0) REVERT: T 196 ARG cc_start: 0.7547 (mmm160) cc_final: 0.7310 (mmm160) REVERT: U 21 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8644 (pmtt) REVERT: U 121 ARG cc_start: 0.8336 (ttp80) cc_final: 0.8106 (ttp80) REVERT: U 164 MET cc_start: 0.3752 (pmm) cc_final: 0.2209 (tpp) REVERT: W 11 LYS cc_start: 0.8131 (mmmm) cc_final: 0.7650 (mmmm) REVERT: W 29 ASN cc_start: 0.7875 (t0) cc_final: 0.7618 (t0) REVERT: W 55 TYR cc_start: 0.7913 (t80) cc_final: 0.7642 (t80) REVERT: W 139 ARG cc_start: 0.8844 (OUTLIER) cc_final: 0.7424 (ttm170) REVERT: W 212 MET cc_start: 0.3383 (tpp) cc_final: 0.2876 (tpt) REVERT: X 21 ARG cc_start: 0.8300 (ttp80) cc_final: 0.8068 (ttp80) REVERT: X 103 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.8079 (tp30) REVERT: Y 147 TRP cc_start: 0.7679 (OUTLIER) cc_final: 0.7062 (m-90) REVERT: Y 169 MET cc_start: 0.8521 (OUTLIER) cc_final: 0.8319 (mpp) REVERT: Y 204 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7600 (mt-10) REVERT: Y 366 ASP cc_start: 0.7935 (OUTLIER) cc_final: 0.7340 (m-30) REVERT: Y 469 GLU cc_start: 0.9125 (OUTLIER) cc_final: 0.8881 (pm20) REVERT: d 95 MET cc_start: 0.8699 (mmt) cc_final: 0.8173 (mmt) REVERT: d 111 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.8417 (ttm-80) REVERT: f 212 GLU cc_start: 0.7446 (mp0) cc_final: 0.7134 (mp0) REVERT: h 102 GLU cc_start: 0.8325 (OUTLIER) cc_final: 0.7990 (mp0) REVERT: k 90 GLU cc_start: 0.8457 (tm-30) cc_final: 0.8072 (tm-30) REVERT: n 164 MET cc_start: 0.3904 (pmm) cc_final: 0.2432 (tpp) REVERT: o 11 LYS cc_start: 0.8293 (mmmm) cc_final: 0.7856 (mmmm) REVERT: o 102 GLU cc_start: 0.8324 (OUTLIER) cc_final: 0.8014 (pp20) outliers start: 583 outliers final: 343 residues processed: 1223 average time/residue: 1.4286 time to fit residues: 2392.3228 Evaluate side-chains 1071 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 704 time to evaluate : 6.868 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 84 VAL Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 47 LEU 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 138 LEU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 177 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 233 SER Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 374 SER Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 504 THR Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 600 ASP Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 695 VAL Chi-restraints excluded: chain J residue 703 ASP Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain H residue 844 ASP Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 191 VAL Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 90 GLU Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 125 SER Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 102 GLU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 53 GLU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain B residue 213 THR Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 97 LEU Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 180 THR Chi-restraints excluded: chain A residue 17 LEU Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 76 SER Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 140 THR 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 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 102 GLU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 196 ARG Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 31 LEU Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 212 MET Chi-restraints excluded: chain c residue 240 GLU Chi-restraints excluded: chain D residue 41 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 168 VAL Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 233 SER Chi-restraints excluded: chain E residue 279 MET Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 429 ASN Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 598 ILE Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 648 LYS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 703 ASP Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 756 ILE Chi-restraints excluded: chain E residue 783 HIS Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain E residue 831 LEU Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 118 THR Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain N residue 204 SER Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 54 SER Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 125 SER Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 217 ASN Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 132 THR Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 51 THR Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 180 THR Chi-restraints excluded: chain S residue 17 LEU Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 191 THR Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 64 ASP Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 207 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 21 LYS Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 132 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain W residue 7 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 103 GLU Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 110 ASP Chi-restraints excluded: chain Y residue 115 THR Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 147 TRP Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 168 VAL Chi-restraints excluded: chain Y residue 169 MET Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 204 GLU Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 233 SER Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 330 THR Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 380 ASP Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 397 ASN Chi-restraints excluded: chain Y residue 465 SER Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 504 THR Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 600 ASP Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 621 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 756 ILE Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 840 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 99 VAL Chi-restraints excluded: chain d residue 111 ARG Chi-restraints excluded: chain d residue 120 ASN Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 203 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 125 SER Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 182 THR Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 199 SER Chi-restraints excluded: chain i residue 213 THR Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 81 SER Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 138 THR Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 180 THR Chi-restraints excluded: chain j residue 199 SER Chi-restraints excluded: chain j residue 213 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 76 SER Chi-restraints excluded: chain k residue 83 THR Chi-restraints excluded: chain k residue 136 VAL 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 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 35 ASP Chi-restraints excluded: chain l residue 66 ASP Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain l residue 207 VAL Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 906 optimal weight: 6.9990 chunk 689 optimal weight: 0.0070 chunk 475 optimal weight: 5.9990 chunk 101 optimal weight: 3.9990 chunk 437 optimal weight: 3.9990 chunk 615 optimal weight: 0.7980 chunk 920 optimal weight: 4.9990 chunk 974 optimal weight: 10.0000 chunk 480 optimal weight: 4.9990 chunk 872 optimal weight: 2.9990 chunk 262 optimal weight: 9.9990 overall best weight: 2.3604 ------------------------------------------------------------------------------- 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** ** L 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 91 GLN a 225 ASN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 91 GLN ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 235 ASN ** E 408 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 91 GLN ** W 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN l 225 ASN ** n 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8301 moved from start: 0.0647 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 78954 Z= 0.311 Angle : 0.621 18.545 107580 Z= 0.320 Chirality : 0.047 0.289 12384 Planarity : 0.006 0.179 13893 Dihedral : 7.485 69.564 11248 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 11.89 Ramachandran Plot: Outliers : 0.63 % Allowed : 7.79 % Favored : 91.58 % Rotamer: Outliers : 7.99 % Allowed : 29.89 % Favored : 62.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: -1.75 (0.08), residues: 10164 helix: 0.14 (0.17), residues: 921 sheet: -0.65 (0.08), residues: 4158 loop : -1.85 (0.08), residues: 5085 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP X 89 HIS 0.007 0.001 HIS E 826 PHE 0.020 0.002 PHE Y 818 TYR 0.022 0.001 TYR E 771 ARG 0.007 0.000 ARG W 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 1376 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 667 poor density : 709 time to evaluate : 6.839 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: M 7 LYS cc_start: 0.8368 (OUTLIER) cc_final: 0.8150 (mtmm) REVERT: M 13 ASP cc_start: 0.8561 (OUTLIER) cc_final: 0.8201 (t70) REVERT: M 103 GLU cc_start: 0.8271 (OUTLIER) cc_final: 0.8036 (tp30) REVERT: J 204 GLU cc_start: 0.8056 (OUTLIER) cc_final: 0.7628 (mt-10) REVERT: J 536 GLN cc_start: 0.8653 (OUTLIER) cc_final: 0.8251 (mp10) REVERT: J 675 GLU cc_start: 0.8356 (OUTLIER) cc_final: 0.8149 (mt-10) REVERT: J 757 ARG cc_start: 0.8223 (mtm110) cc_final: 0.8018 (mtm110) REVERT: J 758 GLN cc_start: 0.8134 (mm110) cc_final: 0.7834 (mm-40) REVERT: L 9 LEU cc_start: 0.8493 (mt) cc_final: 0.8277 (mt) REVERT: L 95 MET cc_start: 0.8918 (tpp) cc_final: 0.8503 (mmt) REVERT: L 111 ARG cc_start: 0.8703 (OUTLIER) cc_final: 0.8324 (ttm-80) REVERT: H 842 MET cc_start: 0.8991 (OUTLIER) cc_final: 0.8725 (mmm) REVERT: B 57 ASP cc_start: 0.8783 (t0) cc_final: 0.8474 (t0) REVERT: b 46 THR cc_start: 0.9095 (OUTLIER) cc_final: 0.8807 (p) REVERT: b 87 MET cc_start: 0.8407 (OUTLIER) cc_final: 0.7684 (mpp) REVERT: A 90 GLU cc_start: 0.8522 (tm-30) cc_final: 0.8244 (tm-30) REVERT: a 111 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.8428 (mtp180) REVERT: C 21 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8563 (pmtt) REVERT: C 232 ASN cc_start: 0.2245 (OUTLIER) cc_final: 0.1058 (m-40) REVERT: c 11 LYS cc_start: 0.8114 (mmmm) cc_final: 0.7619 (mmmm) REVERT: c 87 MET cc_start: 0.8613 (mmt) cc_final: 0.7613 (mmt) REVERT: c 129 LYS cc_start: 0.8647 (ttpp) cc_final: 0.8382 (ttmt) REVERT: D 41 LEU cc_start: 0.7565 (OUTLIER) cc_final: 0.7274 (mm) REVERT: D 103 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7943 (tp30) REVERT: E 147 TRP cc_start: 0.7154 (m100) cc_final: 0.5676 (m100) REVERT: E 231 GLN cc_start: 0.7605 (OUTLIER) cc_final: 0.7365 (mm110) REVERT: G 128 GLU cc_start: 0.7908 (mp0) cc_final: 0.7693 (mp0) REVERT: N 135 MET cc_start: 0.6443 (ppp) cc_final: 0.6030 (ppp) REVERT: O 90 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7831 (pt0) REVERT: P 8 MET cc_start: 0.8792 (mmp) cc_final: 0.8567 (mmm) REVERT: Q 135 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7692 (mt-10) REVERT: T 196 ARG cc_start: 0.7621 (mmm160) cc_final: 0.7411 (mmm160) REVERT: U 164 MET cc_start: 0.3680 (pmm) cc_final: 0.2153 (tpp) REVERT: W 11 LYS cc_start: 0.8106 (mmmm) cc_final: 0.7647 (mmmm) REVERT: W 29 ASN cc_start: 0.8049 (t0) cc_final: 0.7735 (t0) REVERT: W 55 TYR cc_start: 0.7941 (t80) cc_final: 0.7597 (t80) REVERT: W 139 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.7351 (ttm170) REVERT: W 212 MET cc_start: 0.3658 (tpp) cc_final: 0.3147 (tpt) REVERT: X 13 ASP cc_start: 0.8330 (OUTLIER) cc_final: 0.8080 (t70) REVERT: X 21 ARG cc_start: 0.8264 (ttp80) cc_final: 0.8036 (ttp80) REVERT: X 103 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.8100 (tp30) REVERT: Y 90 LEU cc_start: 0.7472 (OUTLIER) cc_final: 0.7191 (pp) REVERT: Y 169 MET cc_start: 0.8216 (OUTLIER) cc_final: 0.8009 (mpp) REVERT: Y 366 ASP cc_start: 0.7974 (OUTLIER) cc_final: 0.7364 (m-30) REVERT: Y 373 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.7559 (ptm-80) REVERT: Y 817 PHE cc_start: 0.6351 (t80) cc_final: 0.6029 (t80) REVERT: Y 818 PHE cc_start: 0.8260 (OUTLIER) cc_final: 0.8021 (m-80) REVERT: Z 1 MET cc_start: 0.5960 (ttm) cc_final: 0.5492 (tmm) REVERT: d 95 MET cc_start: 0.8789 (mmt) cc_final: 0.8329 (mmt) REVERT: d 111 ARG cc_start: 0.8825 (OUTLIER) cc_final: 0.8434 (ttm-80) REVERT: e 837 GLU cc_start: 0.8262 (tp30) cc_final: 0.8024 (tp30) REVERT: f 139 LEU cc_start: 0.7398 (OUTLIER) cc_final: 0.7099 (mm) REVERT: f 212 GLU cc_start: 0.7525 (mp0) cc_final: 0.7220 (mp0) REVERT: g 32 SER cc_start: 0.8577 (OUTLIER) cc_final: 0.8206 (m) REVERT: g 241 ILE cc_start: 0.1171 (OUTLIER) cc_final: 0.0763 (mp) REVERT: h 102 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.7950 (mp0) REVERT: n 91 GLN cc_start: 0.8123 (pp30) cc_final: 0.7866 (pm20) REVERT: n 164 MET cc_start: 0.4076 (pmm) cc_final: 0.2688 (tpp) REVERT: o 11 LYS cc_start: 0.8343 (mmmm) cc_final: 0.7848 (mmmm) REVERT: o 102 GLU cc_start: 0.8338 (OUTLIER) cc_final: 0.8017 (pp20) outliers start: 667 outliers final: 414 residues processed: 1275 average time/residue: 1.4245 time to fit residues: 2476.8218 Evaluate side-chains 1140 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 445 poor density : 695 time to evaluate : 6.683 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain M residue 13 ASP Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 41 LEU 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 84 VAL Chi-restraints excluded: chain M residue 99 GLU Chi-restraints excluded: chain M residue 103 GLU Chi-restraints excluded: chain M residue 109 ASN 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 47 LEU Chi-restraints excluded: chain J residue 65 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 138 LEU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 177 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 224 SER Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 479 ILE Chi-restraints excluded: chain J residue 484 ASP Chi-restraints excluded: chain J residue 504 THR Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 583 THR Chi-restraints excluded: chain J residue 600 ASP Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 667 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 703 ASP Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 827 LEU Chi-restraints excluded: chain m residue 7 LYS Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain m residue 98 VAL Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 167 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain H residue 844 ASP Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 191 VAL Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 125 SER Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain v residue 33 ASP Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 80 THR Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain B residue 213 THR Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 46 THR Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 87 MET Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 180 THR Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 146 VAL 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 198 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 102 GLU Chi-restraints excluded: chain a residue 111 ARG Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 138 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 242 THR Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 232 ASN Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 31 LEU Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 83 THR Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 240 GLU Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 13 ASP Chi-restraints excluded: chain D residue 41 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 168 VAL Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 231 GLN Chi-restraints excluded: chain E residue 233 SER Chi-restraints excluded: chain E residue 281 THR Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 329 LEU Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 373 ARG Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 429 ASN Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 570 LEU Chi-restraints excluded: chain E residue 598 ILE Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 656 LEU Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 703 ASP Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 783 HIS Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain E residue 827 LEU Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 118 THR Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain N residue 204 SER Chi-restraints excluded: chain N residue 207 ILE Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 58 SER Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 90 GLU Chi-restraints excluded: chain O residue 125 SER Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 217 ASN Chi-restraints excluded: chain O residue 225 ASN Chi-restraints excluded: chain P residue 66 ASP Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 116 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 180 THR Chi-restraints excluded: chain R residue 240 GLU Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 76 SER Chi-restraints excluded: chain S residue 140 THR 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 215 THR Chi-restraints excluded: chain S residue 224 VAL Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 17 LEU Chi-restraints excluded: chain T residue 35 ASP Chi-restraints excluded: chain T residue 46 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 207 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain U residue 61 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 179 THR Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain W residue 7 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 13 ASP Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 103 GLU Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 90 LEU Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Y residue 110 ASP Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 168 VAL Chi-restraints excluded: chain Y residue 169 MET Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 204 GLU Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 233 SER Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 330 THR Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 373 ARG Chi-restraints excluded: chain Y residue 380 ASP Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 397 ASN Chi-restraints excluded: chain Y residue 412 THR Chi-restraints excluded: chain Y residue 433 MET Chi-restraints excluded: chain Y residue 461 THR Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 551 ASP Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 600 ASP Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 621 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 653 LEU Chi-restraints excluded: chain Y residue 667 LEU Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 818 PHE Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 826 HIS Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 840 ASP Chi-restraints excluded: chain Z residue 13 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 21 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 111 ARG Chi-restraints excluded: chain d residue 120 ASN Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain e residue 849 SER Chi-restraints excluded: chain f residue 107 LEU Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 139 LEU Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 203 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 32 SER Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 90 GLU Chi-restraints excluded: chain g residue 117 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 241 ILE Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 80 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 182 THR Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 213 THR Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 125 SER Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 180 THR Chi-restraints excluded: chain j residue 199 SER Chi-restraints excluded: chain j residue 213 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 76 SER Chi-restraints excluded: chain k residue 83 THR Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain k residue 136 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 k residue 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 35 ASP Chi-restraints excluded: chain l residue 46 THR Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 138 THR Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain l residue 207 VAL Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 45 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 811 optimal weight: 5.9990 chunk 553 optimal weight: 5.9990 chunk 14 optimal weight: 4.9990 chunk 725 optimal weight: 0.9990 chunk 402 optimal weight: 7.9990 chunk 831 optimal weight: 0.0270 chunk 673 optimal weight: 2.9990 chunk 1 optimal weight: 0.7980 chunk 497 optimal weight: 9.9990 chunk 874 optimal weight: 4.9990 chunk 245 optimal weight: 6.9990 overall best weight: 1.9644 ------------------------------------------------------------------------------- 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** ** L 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 228 ASN V 91 GLN A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 177 GLN ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 397 ASN E 408 ASN ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 91 GLN ** W 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 91 GLN ** Y 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN Z 109 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8291 moved from start: 0.0668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 78954 Z= 0.269 Angle : 0.610 17.871 107580 Z= 0.315 Chirality : 0.046 0.293 12384 Planarity : 0.005 0.179 13893 Dihedral : 7.168 70.052 11212 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 11.81 Ramachandran Plot: Outliers : 0.63 % Allowed : 7.53 % Favored : 91.84 % Rotamer: Outliers : 7.58 % Allowed : 30.34 % Favored : 62.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: -1.73 (0.08), residues: 10164 helix: 0.16 (0.17), residues: 924 sheet: -0.62 (0.08), residues: 4104 loop : -1.84 (0.08), residues: 5136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP D 89 HIS 0.007 0.001 HIS E 826 PHE 0.019 0.002 PHE Y 818 TYR 0.023 0.001 TYR E 771 ARG 0.010 0.000 ARG f 223 *********************** 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 1356 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 633 poor density : 723 time to evaluate : 7.062 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 7 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.8094 (mtmm) REVERT: M 13 ASP cc_start: 0.8537 (OUTLIER) cc_final: 0.8170 (t70) REVERT: J 204 GLU cc_start: 0.8047 (OUTLIER) cc_final: 0.7625 (mt-10) REVERT: J 241 ARG cc_start: 0.8819 (OUTLIER) cc_final: 0.8262 (mtp180) REVERT: J 366 ASP cc_start: 0.8100 (OUTLIER) cc_final: 0.7497 (m-30) REVERT: J 373 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.7076 (ptm-80) REVERT: J 536 GLN cc_start: 0.8622 (OUTLIER) cc_final: 0.8214 (mp10) REVERT: J 675 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8103 (mt-10) REVERT: m 103 GLU cc_start: 0.7793 (pp20) cc_final: 0.7386 (pp20) REVERT: L 9 LEU cc_start: 0.8409 (mt) cc_final: 0.8181 (mt) REVERT: L 95 MET cc_start: 0.8892 (tpp) cc_final: 0.8501 (mmt) REVERT: L 111 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8245 (ttm-80) REVERT: H 842 MET cc_start: 0.8976 (OUTLIER) cc_final: 0.8731 (mmm) REVERT: v 102 GLU cc_start: 0.8279 (OUTLIER) cc_final: 0.7931 (mp0) REVERT: B 57 ASP cc_start: 0.8779 (t0) cc_final: 0.8470 (t0) REVERT: b 46 THR cc_start: 0.9099 (OUTLIER) cc_final: 0.8806 (p) REVERT: b 87 MET cc_start: 0.8401 (OUTLIER) cc_final: 0.7665 (mpp) REVERT: A 90 GLU cc_start: 0.8529 (tm-30) cc_final: 0.8236 (tm-30) REVERT: C 21 LYS cc_start: 0.8935 (OUTLIER) cc_final: 0.8552 (pmtt) REVERT: C 91 GLN cc_start: 0.8225 (pp30) cc_final: 0.7947 (pm20) REVERT: C 232 ASN cc_start: 0.2345 (OUTLIER) cc_final: 0.1381 (m-40) REVERT: c 11 LYS cc_start: 0.8116 (mmmm) cc_final: 0.7607 (mmmm) REVERT: c 87 MET cc_start: 0.8689 (mmt) cc_final: 0.7604 (mmt) REVERT: c 129 LYS cc_start: 0.8638 (ttpp) cc_final: 0.8411 (ttmm) REVERT: c 182 THR cc_start: 0.3312 (OUTLIER) cc_final: 0.3049 (p) REVERT: D 41 LEU cc_start: 0.7547 (OUTLIER) cc_final: 0.7285 (mm) REVERT: D 103 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7947 (tp30) REVERT: E 147 TRP cc_start: 0.7148 (m100) cc_final: 0.5658 (m100) REVERT: E 231 GLN cc_start: 0.7601 (OUTLIER) cc_final: 0.7363 (mm110) REVERT: E 366 ASP cc_start: 0.8077 (OUTLIER) cc_final: 0.7606 (m-30) REVERT: E 380 ASP cc_start: 0.7639 (OUTLIER) cc_final: 0.7321 (m-30) REVERT: E 758 GLN cc_start: 0.8245 (mm110) cc_final: 0.7990 (mm-40) REVERT: G 128 GLU cc_start: 0.7933 (mp0) cc_final: 0.7617 (mp0) REVERT: N 135 MET cc_start: 0.6449 (ppp) cc_final: 0.5985 (ppp) REVERT: O 90 GLU cc_start: 0.8179 (OUTLIER) cc_final: 0.7978 (pt0) REVERT: Q 5 ASN cc_start: 0.9287 (t0) cc_final: 0.9085 (t160) REVERT: Q 135 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7718 (mt-10) REVERT: T 196 ARG cc_start: 0.7626 (mmm160) cc_final: 0.7382 (mmm160) REVERT: U 21 LYS cc_start: 0.8892 (OUTLIER) cc_final: 0.8638 (pmtt) REVERT: U 164 MET cc_start: 0.3615 (pmm) cc_final: 0.2165 (tpp) REVERT: W 11 LYS cc_start: 0.8147 (mmmm) cc_final: 0.7649 (mmmm) REVERT: W 29 ASN cc_start: 0.8131 (t0) cc_final: 0.7776 (t0) REVERT: W 55 TYR cc_start: 0.7938 (t80) cc_final: 0.7670 (t80) REVERT: W 139 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.7318 (ttm170) REVERT: W 212 MET cc_start: 0.3989 (tpp) cc_final: 0.3513 (tpt) REVERT: X 7 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8132 (mtmm) REVERT: X 13 ASP cc_start: 0.8308 (OUTLIER) cc_final: 0.8068 (t70) REVERT: X 21 ARG cc_start: 0.8233 (ttp80) cc_final: 0.8007 (ttp80) REVERT: X 103 GLU cc_start: 0.8349 (OUTLIER) cc_final: 0.8112 (tp30) REVERT: Y 90 LEU cc_start: 0.7526 (OUTLIER) cc_final: 0.7214 (pp) REVERT: Y 169 MET cc_start: 0.8156 (OUTLIER) cc_final: 0.7945 (mpp) REVERT: Y 333 ARG cc_start: 0.8676 (OUTLIER) cc_final: 0.8219 (mtm180) REVERT: Y 366 ASP cc_start: 0.7964 (OUTLIER) cc_final: 0.7356 (m-30) REVERT: Y 373 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7648 (ptm-80) REVERT: Y 817 PHE cc_start: 0.6542 (t80) cc_final: 0.6176 (t80) REVERT: Y 818 PHE cc_start: 0.8222 (m-80) cc_final: 0.7915 (m-80) REVERT: d 95 MET cc_start: 0.8824 (mmt) cc_final: 0.8484 (mmt) REVERT: d 105 ARG cc_start: 0.8724 (OUTLIER) cc_final: 0.8341 (ptm160) REVERT: d 111 ARG cc_start: 0.8799 (OUTLIER) cc_final: 0.8433 (ttm-80) REVERT: f 139 LEU cc_start: 0.7400 (OUTLIER) cc_final: 0.7130 (mm) REVERT: f 212 GLU cc_start: 0.7594 (mp0) cc_final: 0.7245 (mp0) REVERT: g 32 SER cc_start: 0.8953 (OUTLIER) cc_final: 0.8423 (m) REVERT: g 90 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.8183 (pp20) REVERT: g 241 ILE cc_start: 0.1162 (OUTLIER) cc_final: 0.0688 (mp) REVERT: h 102 GLU cc_start: 0.8356 (OUTLIER) cc_final: 0.7939 (mp0) REVERT: k 90 GLU cc_start: 0.8568 (tm-30) cc_final: 0.8097 (tm-30) REVERT: n 164 MET cc_start: 0.4026 (pmm) cc_final: 0.2649 (tpp) REVERT: o 102 GLU cc_start: 0.8326 (OUTLIER) cc_final: 0.8002 (pp20) outliers start: 633 outliers final: 415 residues processed: 1269 average time/residue: 1.4204 time to fit residues: 2460.9525 Evaluate side-chains 1155 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 455 poor density : 700 time to evaluate : 6.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain M residue 13 ASP Chi-restraints excluded: chain M residue 41 LEU 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 84 VAL Chi-restraints excluded: chain M residue 99 GLU 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 47 LEU Chi-restraints excluded: chain J residue 65 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 138 LEU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 168 VAL Chi-restraints excluded: chain J residue 177 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 224 SER Chi-restraints excluded: chain J residue 241 ARG Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 366 ASP Chi-restraints excluded: chain J residue 373 ARG Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 433 MET Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 536 GLN Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 583 THR Chi-restraints excluded: chain J residue 600 ASP Chi-restraints excluded: chain J residue 613 VAL 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 703 ASP Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 827 LEU Chi-restraints excluded: chain m residue 46 VAL Chi-restraints excluded: chain m residue 74 THR Chi-restraints excluded: chain m residue 85 THR Chi-restraints excluded: chain L residue 18 SER Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain H residue 844 ASP Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 191 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 58 SER Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 33 ASP Chi-restraints excluded: chain v residue 61 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 102 GLU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 46 THR Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 87 MET Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 180 THR Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG 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 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 242 THR Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 196 ARG Chi-restraints excluded: chain C residue 232 ASN Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 THR Chi-restraints excluded: chain D residue 41 LEU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 5 SER Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 30 ILE Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 231 GLN Chi-restraints excluded: chain E residue 233 SER Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 331 THR Chi-restraints excluded: chain E residue 366 ASP Chi-restraints excluded: chain E residue 373 ARG Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 397 ASN Chi-restraints excluded: chain E residue 429 ASN Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 570 LEU Chi-restraints excluded: chain E residue 596 GLU Chi-restraints excluded: chain E residue 598 ILE Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 621 VAL Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 648 LYS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 703 ASP Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 783 HIS Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain E residue 827 LEU Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 118 THR Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain N residue 204 SER Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 90 GLU Chi-restraints excluded: chain O residue 117 VAL Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 217 ASN Chi-restraints excluded: chain O residue 225 ASN Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain P residue 66 ASP Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 80 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain R residue 23 SER Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 110 ILE Chi-restraints excluded: chain R residue 116 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 240 GLU Chi-restraints excluded: chain S residue 7 THR Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 76 SER Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 125 SER Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 17 LEU Chi-restraints excluded: chain T residue 35 ASP Chi-restraints excluded: chain T residue 70 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain T residue 207 VAL Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 21 LYS Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain U residue 61 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 179 THR Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain W residue 7 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 13 ASP Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 103 GLU Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 90 LEU Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 110 ASP Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 168 VAL Chi-restraints excluded: chain Y residue 169 MET Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 204 GLU Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 233 SER Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 333 ARG Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 373 ARG Chi-restraints excluded: chain Y residue 380 ASP Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 397 ASN Chi-restraints excluded: chain Y residue 433 MET Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 600 ASP Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 621 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 653 LEU Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 756 ILE Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 840 ASP Chi-restraints excluded: chain Z residue 13 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 21 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 99 VAL Chi-restraints excluded: chain d residue 105 ARG Chi-restraints excluded: chain d residue 111 ARG Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 218 VAL Chi-restraints excluded: chain e residue 849 SER Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 139 LEU Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 182 MET Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 203 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 32 SER Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 90 GLU Chi-restraints excluded: chain g residue 136 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 225 ASN Chi-restraints excluded: chain g residue 241 ILE Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 80 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 114 ASN Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 17 LEU Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 182 THR Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 125 SER Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 180 THR Chi-restraints excluded: chain j residue 199 SER Chi-restraints excluded: chain j residue 213 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 83 THR Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain k residue 136 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 k residue 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 46 THR Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain l residue 207 VAL Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 101 ASN Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 327 optimal weight: 10.0000 chunk 877 optimal weight: 0.9980 chunk 192 optimal weight: 2.9990 chunk 572 optimal weight: 8.9990 chunk 240 optimal weight: 3.9990 chunk 975 optimal weight: 2.9990 chunk 809 optimal weight: 0.0870 chunk 451 optimal weight: 5.9990 chunk 81 optimal weight: 10.0000 chunk 322 optimal weight: 3.9990 chunk 512 optimal weight: 0.1980 overall best weight: 1.4562 ------------------------------------------------------------------------------- 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 V 232 ASN B 72 GLN A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 91 GLN ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 407 ASN ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 91 GLN W 29 ASN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8279 moved from start: 0.0704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 78954 Z= 0.224 Angle : 0.600 17.433 107580 Z= 0.308 Chirality : 0.045 0.287 12384 Planarity : 0.005 0.177 13893 Dihedral : 6.924 69.443 11191 Min Nonbonded Distance : 2.017 Molprobity Statistics. All-atom Clashscore : 11.64 Ramachandran Plot: Outliers : 0.59 % Allowed : 7.49 % Favored : 91.92 % Rotamer: Outliers : 7.46 % Allowed : 30.71 % Favored : 61.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: -1.69 (0.08), residues: 10164 helix: 0.23 (0.17), residues: 921 sheet: -0.61 (0.08), residues: 4128 loop : -1.82 (0.08), residues: 5115 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP D 89 HIS 0.009 0.001 HIS E 826 PHE 0.018 0.001 PHE j 235 TYR 0.022 0.001 TYR E 771 ARG 0.014 0.000 ARG n 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 1343 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 623 poor density : 720 time to evaluate : 6.841 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: M 7 LYS cc_start: 0.8327 (OUTLIER) cc_final: 0.8097 (mtmm) REVERT: M 13 ASP cc_start: 0.8524 (OUTLIER) cc_final: 0.8156 (t70) REVERT: J 204 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7631 (mt-10) REVERT: J 241 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8178 (mtp180) REVERT: J 366 ASP cc_start: 0.8126 (OUTLIER) cc_final: 0.7547 (m-30) REVERT: J 675 GLU cc_start: 0.8362 (OUTLIER) cc_final: 0.8096 (mt-10) REVERT: J 758 GLN cc_start: 0.8077 (mm110) cc_final: 0.7865 (mm-40) REVERT: m 103 GLU cc_start: 0.7777 (pp20) cc_final: 0.7365 (pp20) REVERT: L 95 MET cc_start: 0.8895 (tpp) cc_final: 0.8495 (mmt) REVERT: L 111 ARG cc_start: 0.8708 (OUTLIER) cc_final: 0.8506 (ttm-80) REVERT: H 842 MET cc_start: 0.8983 (OUTLIER) cc_final: 0.8747 (mmm) REVERT: B 57 ASP cc_start: 0.8765 (t0) cc_final: 0.8462 (t0) REVERT: b 29 ASN cc_start: 0.8989 (t0) cc_final: 0.8755 (t0) REVERT: b 46 THR cc_start: 0.9093 (OUTLIER) cc_final: 0.8819 (p) REVERT: b 87 MET cc_start: 0.8385 (OUTLIER) cc_final: 0.7631 (mpp) REVERT: A 90 GLU cc_start: 0.8531 (tm-30) cc_final: 0.8325 (tm-30) REVERT: a 111 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.8388 (mtp180) REVERT: C 21 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8573 (pmtt) REVERT: C 91 GLN cc_start: 0.8250 (pp30) cc_final: 0.8011 (pm20) REVERT: C 232 ASN cc_start: 0.2292 (OUTLIER) cc_final: 0.1355 (m-40) REVERT: c 11 LYS cc_start: 0.8190 (mmmm) cc_final: 0.7668 (mmmm) REVERT: c 43 LYS cc_start: 0.6689 (mmpt) cc_final: 0.6327 (mmpt) REVERT: c 87 MET cc_start: 0.8646 (mmt) cc_final: 0.7509 (mmt) REVERT: c 129 LYS cc_start: 0.8629 (ttpp) cc_final: 0.8382 (ttmm) REVERT: c 182 THR cc_start: 0.3318 (OUTLIER) cc_final: 0.3047 (p) REVERT: D 103 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7869 (tp30) REVERT: E 15 LYS cc_start: 0.8289 (OUTLIER) cc_final: 0.7436 (tmtt) REVERT: E 147 TRP cc_start: 0.7274 (m100) cc_final: 0.5735 (m100) REVERT: E 231 GLN cc_start: 0.7595 (OUTLIER) cc_final: 0.7355 (mm110) REVERT: E 366 ASP cc_start: 0.8070 (OUTLIER) cc_final: 0.7596 (m-30) REVERT: E 380 ASP cc_start: 0.7597 (OUTLIER) cc_final: 0.7316 (m-30) REVERT: E 648 LYS cc_start: 0.9010 (OUTLIER) cc_final: 0.8782 (tttt) REVERT: E 757 ARG cc_start: 0.8323 (mtm110) cc_final: 0.8100 (mtm110) REVERT: E 758 GLN cc_start: 0.8230 (mm110) cc_final: 0.7786 (tt0) REVERT: G 128 GLU cc_start: 0.7923 (mp0) cc_final: 0.7599 (mp0) REVERT: N 135 MET cc_start: 0.6409 (ppp) cc_final: 0.6074 (ppp) REVERT: O 90 GLU cc_start: 0.8201 (OUTLIER) cc_final: 0.7828 (pt0) REVERT: Q 135 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7699 (mt-10) REVERT: T 196 ARG cc_start: 0.7630 (mmm160) cc_final: 0.7416 (mmm160) REVERT: U 21 LYS cc_start: 0.8909 (OUTLIER) cc_final: 0.8663 (pmtt) REVERT: U 135 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8643 (tp30) REVERT: U 164 MET cc_start: 0.3535 (pmm) cc_final: 0.2107 (tpp) REVERT: W 11 LYS cc_start: 0.8195 (mmmm) cc_final: 0.7709 (mmmm) REVERT: W 29 ASN cc_start: 0.8179 (t0) cc_final: 0.7799 (t0) REVERT: W 55 TYR cc_start: 0.7927 (t80) cc_final: 0.7647 (t80) REVERT: W 139 ARG cc_start: 0.8800 (OUTLIER) cc_final: 0.7258 (ttm170) REVERT: W 212 MET cc_start: 0.4126 (tpp) cc_final: 0.3638 (tpt) REVERT: X 7 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8081 (mtmm) REVERT: X 13 ASP cc_start: 0.8291 (OUTLIER) cc_final: 0.8045 (t70) REVERT: X 21 ARG cc_start: 0.8270 (ttp80) cc_final: 0.8064 (ttp80) REVERT: X 103 GLU cc_start: 0.8318 (OUTLIER) cc_final: 0.8101 (tp30) REVERT: Y 90 LEU cc_start: 0.7517 (OUTLIER) cc_final: 0.7236 (pp) REVERT: Y 169 MET cc_start: 0.8098 (OUTLIER) cc_final: 0.7892 (mpp) REVERT: Y 333 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.8452 (mtp180) REVERT: Y 366 ASP cc_start: 0.7962 (OUTLIER) cc_final: 0.7369 (m-30) REVERT: Y 373 ARG cc_start: 0.8356 (OUTLIER) cc_final: 0.7561 (ptm-80) REVERT: Y 817 PHE cc_start: 0.6539 (t80) cc_final: 0.6163 (t80) REVERT: Y 818 PHE cc_start: 0.8170 (OUTLIER) cc_final: 0.7888 (m-80) REVERT: d 95 MET cc_start: 0.8817 (mmt) cc_final: 0.8592 (mmt) REVERT: d 105 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8339 (ptm160) REVERT: d 111 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.8390 (ttm-80) REVERT: f 139 LEU cc_start: 0.7371 (OUTLIER) cc_final: 0.7115 (mm) REVERT: f 212 GLU cc_start: 0.7579 (mp0) cc_final: 0.7225 (mp0) REVERT: g 32 SER cc_start: 0.8939 (OUTLIER) cc_final: 0.8450 (m) REVERT: g 90 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.8127 (pp20) REVERT: g 241 ILE cc_start: 0.1155 (OUTLIER) cc_final: 0.0759 (mp) REVERT: h 53 GLU cc_start: 0.8527 (OUTLIER) cc_final: 0.8061 (pm20) REVERT: h 102 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.7915 (mp0) REVERT: k 235 PHE cc_start: 0.5512 (OUTLIER) cc_final: 0.4879 (t80) REVERT: n 45 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8634 (OUTLIER) REVERT: n 91 GLN cc_start: 0.8101 (pp30) cc_final: 0.7850 (pm20) REVERT: n 164 MET cc_start: 0.4156 (pmm) cc_final: 0.2837 (tpp) REVERT: o 102 GLU cc_start: 0.8343 (OUTLIER) cc_final: 0.8021 (pp20) outliers start: 623 outliers final: 420 residues processed: 1250 average time/residue: 1.4184 time to fit residues: 2415.8864 Evaluate side-chains 1165 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 703 time to evaluate : 6.700 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain M residue 13 ASP Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 41 LEU 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 99 GLU Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 30 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 65 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 138 LEU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 177 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 224 SER Chi-restraints excluded: chain J residue 241 ARG Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 366 ASP Chi-restraints excluded: chain J residue 373 ARG Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 484 ASP Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 583 THR Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 598 ILE Chi-restraints excluded: chain J residue 600 ASP Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 667 LEU Chi-restraints excluded: chain J residue 675 GLU Chi-restraints excluded: chain J residue 703 ASP Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 827 LEU Chi-restraints excluded: chain m residue 46 VAL 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 L residue 18 SER Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 154 THR Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 167 ILE Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 191 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 58 SER Chi-restraints excluded: chain V residue 68 THR Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 33 ASP Chi-restraints excluded: chain v residue 70 THR Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 102 GLU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 53 GLU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 72 GLN Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 46 THR Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 87 MET Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 180 THR Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 102 GLU Chi-restraints excluded: chain a residue 111 ARG Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 207 VAL Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain a residue 242 THR Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 196 ARG Chi-restraints excluded: chain C residue 232 ASN Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 45 LEU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 THR Chi-restraints excluded: chain c residue 240 GLU Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 5 SER Chi-restraints excluded: chain E residue 15 LYS Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 30 ILE Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 231 GLN Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 331 THR Chi-restraints excluded: chain E residue 366 ASP Chi-restraints excluded: chain E residue 373 ARG Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 429 ASN Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 598 ILE Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 621 VAL Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 648 LYS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 656 LEU Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 703 ASP Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 783 HIS Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain E residue 827 LEU Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 118 THR Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 90 GLU Chi-restraints excluded: chain O residue 117 VAL Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 193 LYS Chi-restraints excluded: chain O residue 217 ASN Chi-restraints excluded: chain O residue 225 ASN Chi-restraints excluded: chain O residue 232 ASN Chi-restraints excluded: chain P residue 66 ASP Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 217 ASN Chi-restraints excluded: chain R residue 23 SER Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 110 ILE Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 180 THR Chi-restraints excluded: chain R residue 219 VAL Chi-restraints excluded: chain R residue 240 GLU Chi-restraints excluded: chain S residue 7 THR Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 125 SER Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 230 SER Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 17 LEU Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 207 VAL Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 21 LYS Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain U residue 61 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain W residue 7 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 13 ASP Chi-restraints excluded: chain X residue 20 VAL Chi-restraints excluded: chain X residue 43 THR Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 103 GLU Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 31 SER Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 90 LEU Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 110 ASP Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 168 VAL Chi-restraints excluded: chain Y residue 169 MET Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 204 GLU Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 330 THR Chi-restraints excluded: chain Y residue 333 ARG Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 373 ARG Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 397 ASN Chi-restraints excluded: chain Y residue 412 THR Chi-restraints excluded: chain Y residue 461 THR Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 621 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 653 LEU Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 818 PHE Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 840 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 59 GLU Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 99 VAL Chi-restraints excluded: chain d residue 105 ARG Chi-restraints excluded: chain d residue 111 ARG Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain d residue 218 VAL Chi-restraints excluded: chain e residue 849 SER Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 139 LEU Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 203 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 32 SER Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 90 GLU Chi-restraints excluded: chain g residue 136 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 225 ASN Chi-restraints excluded: chain g residue 241 ILE Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 182 THR Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 199 SER Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 125 SER Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 146 VAL Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 199 SER Chi-restraints excluded: chain j residue 213 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 83 THR Chi-restraints excluded: chain k residue 125 SER 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 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain k residue 235 PHE Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 46 THR Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 138 THR Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain l residue 207 VAL Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 45 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 101 ASN Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Chi-restraints excluded: chain o residue 132 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 940 optimal weight: 0.8980 chunk 109 optimal weight: 4.9990 chunk 555 optimal weight: 1.9990 chunk 712 optimal weight: 2.9990 chunk 551 optimal weight: 8.9990 chunk 820 optimal weight: 0.7980 chunk 544 optimal weight: 7.9990 chunk 971 optimal weight: 7.9990 chunk 608 optimal weight: 0.5980 chunk 592 optimal weight: 9.9990 chunk 448 optimal weight: 6.9990 overall best weight: 1.4584 ------------------------------------------------------------------------------- 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 B 72 GLN A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 397 ASN ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 5 ASN Q 91 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 91 GLN ** Y 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.0710 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 78954 Z= 0.225 Angle : 0.607 17.943 107580 Z= 0.311 Chirality : 0.045 0.288 12384 Planarity : 0.005 0.178 13893 Dihedral : 6.740 68.711 11174 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 11.70 Ramachandran Plot: Outliers : 0.57 % Allowed : 7.54 % Favored : 91.89 % Rotamer: Outliers : 7.15 % Allowed : 31.30 % Favored : 61.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: 0.24 (0.17), residues: 921 sheet: -0.57 (0.08), residues: 4038 loop : -1.82 (0.08), residues: 5205 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP D 89 HIS 0.007 0.001 HIS E 826 PHE 0.024 0.001 PHE f 116 TYR 0.022 0.001 TYR E 771 ARG 0.012 0.000 ARG n 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 1322 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 597 poor density : 725 time to evaluate : 6.816 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: M 7 LYS cc_start: 0.8309 (OUTLIER) cc_final: 0.8085 (mtmm) REVERT: J 204 GLU cc_start: 0.8020 (OUTLIER) cc_final: 0.7621 (mt-10) REVERT: J 241 ARG cc_start: 0.8792 (OUTLIER) cc_final: 0.8276 (mtp180) REVERT: J 366 ASP cc_start: 0.8122 (OUTLIER) cc_final: 0.7544 (m-30) REVERT: J 719 ARG cc_start: 0.7779 (OUTLIER) cc_final: 0.7438 (ttp-110) REVERT: m 103 GLU cc_start: 0.7777 (pp20) cc_final: 0.7373 (pp20) REVERT: L 95 MET cc_start: 0.8902 (tpp) cc_final: 0.8498 (mmt) REVERT: L 111 ARG cc_start: 0.8739 (OUTLIER) cc_final: 0.8524 (ttm-80) REVERT: H 842 MET cc_start: 0.8975 (OUTLIER) cc_final: 0.8754 (mmm) REVERT: v 102 GLU cc_start: 0.8236 (OUTLIER) cc_final: 0.7878 (mp0) REVERT: B 57 ASP cc_start: 0.8759 (t0) cc_final: 0.8456 (t0) REVERT: b 29 ASN cc_start: 0.8989 (t0) cc_final: 0.8753 (t0) REVERT: b 46 THR cc_start: 0.9096 (OUTLIER) cc_final: 0.8833 (p) REVERT: b 87 MET cc_start: 0.8377 (OUTLIER) cc_final: 0.7624 (mpp) REVERT: A 90 GLU cc_start: 0.8576 (tm-30) cc_final: 0.8230 (tm-30) REVERT: a 111 ARG cc_start: 0.8605 (OUTLIER) cc_final: 0.8393 (mtp180) REVERT: C 21 LYS cc_start: 0.8920 (OUTLIER) cc_final: 0.8563 (pmtt) REVERT: C 91 GLN cc_start: 0.8243 (pp30) cc_final: 0.7993 (pm20) REVERT: C 232 ASN cc_start: 0.2234 (OUTLIER) cc_final: 0.1352 (m-40) REVERT: c 11 LYS cc_start: 0.8201 (mmmm) cc_final: 0.7676 (mmmm) REVERT: c 43 LYS cc_start: 0.6648 (mmpt) cc_final: 0.6298 (mmpt) REVERT: c 87 MET cc_start: 0.8665 (mmt) cc_final: 0.7575 (mmt) REVERT: c 102 GLU cc_start: 0.8456 (OUTLIER) cc_final: 0.8153 (pp20) REVERT: c 129 LYS cc_start: 0.8704 (ttpp) cc_final: 0.8468 (ttmm) REVERT: c 182 THR cc_start: 0.3307 (OUTLIER) cc_final: 0.3034 (p) REVERT: D 103 GLU cc_start: 0.8123 (OUTLIER) cc_final: 0.7775 (tp30) REVERT: E 147 TRP cc_start: 0.7272 (m100) cc_final: 0.5721 (m100) REVERT: E 366 ASP cc_start: 0.8064 (OUTLIER) cc_final: 0.7602 (m-30) REVERT: E 380 ASP cc_start: 0.7597 (OUTLIER) cc_final: 0.7312 (m-30) REVERT: E 648 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8759 (tttt) REVERT: G 128 GLU cc_start: 0.7913 (mp0) cc_final: 0.7601 (mp0) REVERT: N 135 MET cc_start: 0.6557 (ppp) cc_final: 0.6091 (ppp) REVERT: Q 135 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7735 (mt-10) REVERT: S 17 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8763 (mt) REVERT: T 64 ASP cc_start: 0.7261 (OUTLIER) cc_final: 0.7030 (p0) REVERT: T 196 ARG cc_start: 0.7689 (mmm160) cc_final: 0.7435 (mmm160) REVERT: U 21 LYS cc_start: 0.8888 (OUTLIER) cc_final: 0.8649 (pmtt) REVERT: U 49 GLU cc_start: 0.8974 (pm20) cc_final: 0.8769 (pm20) REVERT: U 135 GLU cc_start: 0.8915 (mm-30) cc_final: 0.8575 (tp30) REVERT: W 11 LYS cc_start: 0.8199 (mmmm) cc_final: 0.7710 (mmmm) REVERT: W 29 ASN cc_start: 0.8177 (t0) cc_final: 0.7755 (t0) REVERT: W 55 TYR cc_start: 0.7923 (t80) cc_final: 0.7637 (t80) REVERT: W 139 ARG cc_start: 0.8799 (OUTLIER) cc_final: 0.7242 (ttm170) REVERT: W 212 MET cc_start: 0.4147 (tpp) cc_final: 0.3875 (tpt) REVERT: X 7 LYS cc_start: 0.8378 (OUTLIER) cc_final: 0.8072 (mtmm) REVERT: X 13 ASP cc_start: 0.8276 (OUTLIER) cc_final: 0.8054 (t70) REVERT: X 103 GLU cc_start: 0.8317 (OUTLIER) cc_final: 0.8095 (tp30) REVERT: Y 90 LEU cc_start: 0.7523 (OUTLIER) cc_final: 0.7225 (pp) REVERT: Y 333 ARG cc_start: 0.8661 (OUTLIER) cc_final: 0.8455 (mtp180) REVERT: Y 366 ASP cc_start: 0.7965 (OUTLIER) cc_final: 0.7373 (m-30) REVERT: Y 373 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.7548 (ptm-80) REVERT: Y 536 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.6337 (mp-120) REVERT: Y 661 ASP cc_start: 0.7658 (OUTLIER) cc_final: 0.7276 (p0) REVERT: d 105 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8354 (ptm160) REVERT: d 111 ARG cc_start: 0.8775 (OUTLIER) cc_final: 0.8384 (ttm-80) REVERT: f 139 LEU cc_start: 0.7368 (OUTLIER) cc_final: 0.7111 (mm) REVERT: f 212 GLU cc_start: 0.7595 (mp0) cc_final: 0.7302 (mp0) REVERT: g 32 SER cc_start: 0.8967 (OUTLIER) cc_final: 0.8535 (m) REVERT: g 90 GLU cc_start: 0.8330 (OUTLIER) cc_final: 0.8085 (pp20) REVERT: g 241 ILE cc_start: 0.1186 (OUTLIER) cc_final: 0.0727 (mp) REVERT: h 53 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.8048 (pm20) REVERT: h 102 GLU cc_start: 0.8334 (OUTLIER) cc_final: 0.7892 (mp0) REVERT: k 235 PHE cc_start: 0.5375 (OUTLIER) cc_final: 0.4866 (t80) REVERT: l 64 ASP cc_start: 0.7560 (OUTLIER) cc_final: 0.7228 (p0) REVERT: n 91 GLN cc_start: 0.8108 (pp30) cc_final: 0.7888 (pm20) REVERT: n 164 MET cc_start: 0.4104 (pmm) cc_final: 0.2818 (tpp) REVERT: o 102 GLU cc_start: 0.8331 (OUTLIER) cc_final: 0.8008 (pp20) outliers start: 597 outliers final: 428 residues processed: 1241 average time/residue: 1.4272 time to fit residues: 2411.8923 Evaluate side-chains 1174 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 471 poor density : 703 time to evaluate : 6.735 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 41 LEU 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 84 VAL Chi-restraints excluded: chain M residue 99 GLU Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 30 ILE Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 65 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 138 LEU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 177 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 224 SER Chi-restraints excluded: chain J residue 241 ARG Chi-restraints excluded: chain J residue 257 SER Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 366 ASP Chi-restraints excluded: chain J residue 373 ARG Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 484 ASP Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 583 THR Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 598 ILE Chi-restraints excluded: chain J residue 600 ASP Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 656 LEU Chi-restraints excluded: chain J residue 667 LEU Chi-restraints excluded: chain J residue 703 ASP Chi-restraints excluded: chain J residue 719 ARG Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 827 LEU Chi-restraints excluded: chain m residue 46 VAL 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 L residue 18 SER Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 154 THR Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 167 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 191 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain V residue 17 LEU Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 58 SER Chi-restraints excluded: chain V residue 68 THR Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 191 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 33 ASP Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 102 GLU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 53 GLU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 46 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 87 MET Chi-restraints excluded: chain b residue 110 ILE Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 180 THR Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 83 THR Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 35 ASP Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 102 GLU Chi-restraints excluded: chain a residue 111 ARG Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 198 VAL Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 232 ASN Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 102 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 THR Chi-restraints excluded: chain c residue 196 ARG Chi-restraints excluded: chain c residue 240 GLU Chi-restraints excluded: chain D residue 13 ASP Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 5 SER Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 30 ILE Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 281 THR Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 331 THR Chi-restraints excluded: chain E residue 366 ASP Chi-restraints excluded: chain E residue 373 ARG Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 429 ASN Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 465 SER Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 598 ILE Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 621 VAL Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 648 LYS Chi-restraints excluded: chain E residue 653 LEU Chi-restraints excluded: chain E residue 656 LEU Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 703 ASP Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 783 HIS Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain K residue 844 ASP Chi-restraints excluded: chain N residue 107 LEU Chi-restraints excluded: chain N residue 118 THR Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 117 VAL Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 193 LYS Chi-restraints excluded: chain O residue 225 ASN Chi-restraints excluded: chain O residue 232 ASN Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain P residue 66 ASP Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 80 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 217 ASN Chi-restraints excluded: chain R residue 23 SER Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 81 SER Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 110 ILE Chi-restraints excluded: chain R residue 116 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 180 THR Chi-restraints excluded: chain R residue 219 VAL Chi-restraints excluded: chain S residue 7 THR Chi-restraints excluded: chain S residue 17 LEU Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 76 SER Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 125 SER Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 190 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 17 LEU Chi-restraints excluded: chain T residue 35 ASP Chi-restraints excluded: chain T residue 37 SER Chi-restraints excluded: chain T residue 46 THR Chi-restraints excluded: chain T residue 64 ASP Chi-restraints excluded: chain T residue 70 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 21 LYS Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain U residue 61 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain W residue 7 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 13 ASP Chi-restraints excluded: chain X residue 20 VAL Chi-restraints excluded: chain X residue 43 THR Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 103 GLU Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 31 SER Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 90 LEU Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 110 ASP Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 204 GLU Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 330 THR Chi-restraints excluded: chain Y residue 333 ARG Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 373 ARG Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 412 THR Chi-restraints excluded: chain Y residue 433 MET Chi-restraints excluded: chain Y residue 461 THR Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 621 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 653 LEU Chi-restraints excluded: chain Y residue 661 ASP Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 840 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 59 GLU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 21 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 99 VAL Chi-restraints excluded: chain d residue 105 ARG Chi-restraints excluded: chain d residue 111 ARG Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain d residue 218 VAL Chi-restraints excluded: chain e residue 849 SER Chi-restraints excluded: chain f residue 107 LEU Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 139 LEU Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 203 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 32 SER Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 90 GLU Chi-restraints excluded: chain g residue 136 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 225 ASN Chi-restraints excluded: chain g residue 241 ILE Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 17 LEU Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 199 SER Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 125 SER Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 180 THR Chi-restraints excluded: chain j residue 213 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 83 THR Chi-restraints excluded: chain k residue 125 SER Chi-restraints excluded: chain k residue 190 VAL Chi-restraints excluded: chain k residue 198 VAL Chi-restraints excluded: chain k residue 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain k residue 235 PHE Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 46 THR Chi-restraints excluded: chain l residue 64 ASP Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 138 THR Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain l residue 207 VAL Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 45 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 101 ASN Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 83 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Chi-restraints excluded: chain o residue 132 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 601 optimal weight: 0.8980 chunk 387 optimal weight: 0.9980 chunk 580 optimal weight: 0.9980 chunk 292 optimal weight: 9.9990 chunk 190 optimal weight: 9.9990 chunk 188 optimal weight: 5.9990 chunk 617 optimal weight: 20.0000 chunk 661 optimal weight: 10.0000 chunk 480 optimal weight: 2.9990 chunk 90 optimal weight: 20.0000 chunk 763 optimal weight: 0.0470 overall best weight: 1.1880 ------------------------------------------------------------------------------- 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 A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 91 GLN ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 217 ASN Q 91 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8265 moved from start: 0.0786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 78954 Z= 0.202 Angle : 0.605 16.897 107580 Z= 0.308 Chirality : 0.045 0.265 12384 Planarity : 0.005 0.177 13893 Dihedral : 6.515 67.684 11158 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 11.39 Ramachandran Plot: Outliers : 0.56 % Allowed : 7.13 % Favored : 92.31 % Rotamer: Outliers : 6.48 % Allowed : 32.06 % Favored : 61.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: 0.29 (0.17), residues: 921 sheet: -0.60 (0.08), residues: 4113 loop : -1.80 (0.08), residues: 5130 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP D 89 HIS 0.009 0.001 HIS E 826 PHE 0.016 0.001 PHE R 120 TYR 0.025 0.001 TYR Y 765 ARG 0.012 0.000 ARG o 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 1270 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 541 poor density : 729 time to evaluate : 6.994 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: M 13 ASP cc_start: 0.8484 (OUTLIER) cc_final: 0.8123 (t70) REVERT: M 24 ARG cc_start: 0.7891 (OUTLIER) cc_final: 0.7000 (ttp80) REVERT: J 204 GLU cc_start: 0.8042 (OUTLIER) cc_final: 0.7562 (mt-10) REVERT: J 241 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.8289 (mtp180) REVERT: J 366 ASP cc_start: 0.8156 (OUTLIER) cc_final: 0.7636 (m-30) REVERT: J 719 ARG cc_start: 0.7770 (OUTLIER) cc_final: 0.7436 (ttp-110) REVERT: J 757 ARG cc_start: 0.8164 (mtm110) cc_final: 0.7885 (mtm110) REVERT: J 758 GLN cc_start: 0.8157 (mm110) cc_final: 0.7697 (tt0) REVERT: m 103 GLU cc_start: 0.7778 (pp20) cc_final: 0.7379 (pp20) REVERT: L 95 MET cc_start: 0.8910 (tpp) cc_final: 0.8503 (mmt) REVERT: L 111 ARG cc_start: 0.8742 (OUTLIER) cc_final: 0.8526 (ttm-80) REVERT: H 842 MET cc_start: 0.9001 (OUTLIER) cc_final: 0.8787 (mmm) REVERT: I 158 LYS cc_start: 0.8454 (tppt) cc_final: 0.8045 (tptp) REVERT: v 102 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7857 (mp0) REVERT: B 45 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8916 (tt) REVERT: B 57 ASP cc_start: 0.8760 (t0) cc_final: 0.8475 (t0) REVERT: b 29 ASN cc_start: 0.8987 (t0) cc_final: 0.8756 (t0) REVERT: b 46 THR cc_start: 0.9097 (OUTLIER) cc_final: 0.8867 (p) REVERT: b 87 MET cc_start: 0.8394 (OUTLIER) cc_final: 0.7658 (mpp) REVERT: A 90 GLU cc_start: 0.8603 (tm-30) cc_final: 0.8247 (tm-30) REVERT: C 21 LYS cc_start: 0.8939 (OUTLIER) cc_final: 0.8595 (pmtt) REVERT: C 91 GLN cc_start: 0.8235 (pp30) cc_final: 0.7987 (pm20) REVERT: C 232 ASN cc_start: 0.2263 (OUTLIER) cc_final: 0.1302 (m-40) REVERT: c 11 LYS cc_start: 0.8235 (mmmm) cc_final: 0.7716 (mmmm) REVERT: c 43 LYS cc_start: 0.6808 (mmpt) cc_final: 0.6436 (mmpt) REVERT: c 87 MET cc_start: 0.8691 (mmt) cc_final: 0.7538 (mmt) REVERT: c 102 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.8170 (pp20) REVERT: c 148 ARG cc_start: 0.8358 (tpt-90) cc_final: 0.7977 (tpt90) REVERT: c 182 THR cc_start: 0.3205 (OUTLIER) cc_final: 0.2927 (p) REVERT: D 103 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7744 (tp30) REVERT: E 147 TRP cc_start: 0.7356 (m100) cc_final: 0.5807 (m100) REVERT: E 231 GLN cc_start: 0.7581 (OUTLIER) cc_final: 0.7264 (mm110) REVERT: E 380 ASP cc_start: 0.7551 (OUTLIER) cc_final: 0.7313 (m-30) REVERT: E 758 GLN cc_start: 0.8344 (mm110) cc_final: 0.8096 (mm-40) REVERT: F 59 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7571 (mt-10) REVERT: G 62 GLN cc_start: 0.8395 (tt0) cc_final: 0.8099 (tt0) REVERT: G 128 GLU cc_start: 0.7949 (mp0) cc_final: 0.7610 (mp0) REVERT: N 135 MET cc_start: 0.6555 (ppp) cc_final: 0.6087 (ppp) REVERT: Q 135 GLU cc_start: 0.7980 (mt-10) cc_final: 0.7731 (mt-10) REVERT: S 17 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8743 (mt) REVERT: T 196 ARG cc_start: 0.7611 (mmm160) cc_final: 0.7382 (mmm160) REVERT: U 21 LYS cc_start: 0.8877 (OUTLIER) cc_final: 0.8645 (pmtt) REVERT: U 49 GLU cc_start: 0.8971 (pm20) cc_final: 0.8758 (pm20) REVERT: U 135 GLU cc_start: 0.8918 (mm-30) cc_final: 0.8584 (tp30) REVERT: W 11 LYS cc_start: 0.8212 (mmmm) cc_final: 0.7722 (mmmm) REVERT: W 29 ASN cc_start: 0.8175 (t0) cc_final: 0.7742 (t0) REVERT: W 55 TYR cc_start: 0.7911 (t80) cc_final: 0.7609 (t80) REVERT: W 139 ARG cc_start: 0.8760 (OUTLIER) cc_final: 0.7172 (ttm170) REVERT: W 164 MET cc_start: 0.1803 (tpp) cc_final: 0.1236 (tpp) REVERT: W 212 MET cc_start: 0.4079 (tpp) cc_final: 0.3646 (tpt) REVERT: X 7 LYS cc_start: 0.8355 (OUTLIER) cc_final: 0.8047 (mtmm) REVERT: X 13 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7991 (t70) REVERT: Y 90 LEU cc_start: 0.7527 (OUTLIER) cc_final: 0.7267 (pp) REVERT: Y 204 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7543 (mt-10) REVERT: Y 333 ARG cc_start: 0.8646 (OUTLIER) cc_final: 0.8350 (mtp180) REVERT: Y 341 ASP cc_start: 0.7922 (m-30) cc_final: 0.7689 (m-30) REVERT: Y 366 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7344 (m-30) REVERT: Y 373 ARG cc_start: 0.8350 (OUTLIER) cc_final: 0.7573 (ptm-80) REVERT: Y 536 GLN cc_start: 0.8208 (OUTLIER) cc_final: 0.6526 (mp-120) REVERT: Y 661 ASP cc_start: 0.7620 (OUTLIER) cc_final: 0.7235 (p0) REVERT: d 95 MET cc_start: 0.8726 (mmt) cc_final: 0.8500 (mmt) REVERT: d 105 ARG cc_start: 0.8732 (OUTLIER) cc_final: 0.8342 (ptm160) REVERT: d 111 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.8358 (ttm-80) REVERT: f 139 LEU cc_start: 0.7295 (OUTLIER) cc_final: 0.7058 (mm) REVERT: f 212 GLU cc_start: 0.7593 (mp0) cc_final: 0.7274 (mp0) REVERT: g 32 SER cc_start: 0.9014 (OUTLIER) cc_final: 0.8574 (m) REVERT: g 241 ILE cc_start: 0.1158 (OUTLIER) cc_final: 0.0768 (mp) REVERT: h 53 GLU cc_start: 0.8525 (OUTLIER) cc_final: 0.8047 (pm20) REVERT: h 102 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.8092 (mp0) REVERT: j 223 LYS cc_start: 0.3237 (OUTLIER) cc_final: 0.3029 (tmtm) REVERT: k 235 PHE cc_start: 0.5381 (OUTLIER) cc_final: 0.5013 (t80) REVERT: l 64 ASP cc_start: 0.7546 (OUTLIER) cc_final: 0.7217 (p0) REVERT: n 91 GLN cc_start: 0.8064 (pp30) cc_final: 0.7849 (pm20) REVERT: n 164 MET cc_start: 0.4024 (pmm) cc_final: 0.2676 (tpp) REVERT: o 102 GLU cc_start: 0.8326 (OUTLIER) cc_final: 0.8002 (pp20) outliers start: 541 outliers final: 384 residues processed: 1187 average time/residue: 1.4366 time to fit residues: 2326.8157 Evaluate side-chains 1136 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 709 time to evaluate : 6.682 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 13 ASP Chi-restraints excluded: chain M residue 24 ARG 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 84 VAL Chi-restraints excluded: chain M residue 109 ASN Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 47 LEU 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 138 LEU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 224 SER 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 325 CYS Chi-restraints excluded: chain J residue 366 ASP Chi-restraints excluded: chain J residue 373 ARG Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 484 ASP Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 583 THR Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 598 ILE Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 656 LEU Chi-restraints excluded: chain J residue 667 LEU Chi-restraints excluded: chain J residue 703 ASP Chi-restraints excluded: chain J residue 719 ARG Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 827 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 L residue 18 SER Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 154 THR Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 167 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 191 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 191 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 33 ASP Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 97 LEU Chi-restraints excluded: chain v residue 102 GLU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 53 GLU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 46 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 87 MET Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain b residue 138 THR Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 140 THR 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 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 102 GLU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain C residue 16 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 232 ASN Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 102 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 THR Chi-restraints excluded: chain c residue 196 ARG Chi-restraints excluded: chain c residue 240 GLU Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 5 SER Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 179 ILE Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 231 GLN Chi-restraints excluded: chain E residue 279 MET Chi-restraints excluded: chain E residue 281 THR Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 331 THR Chi-restraints excluded: chain E residue 373 ARG Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 429 ASN Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 465 SER Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 598 ILE Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 621 VAL Chi-restraints excluded: chain E residue 656 LEU Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 783 HIS Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 125 SER Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 145 ASN Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 217 ASN Chi-restraints excluded: chain O residue 225 ASN Chi-restraints excluded: chain O residue 232 ASN Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain P residue 66 ASP Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 180 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 182 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 217 ASN Chi-restraints excluded: chain R residue 23 SER Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 180 THR Chi-restraints excluded: chain S residue 7 THR Chi-restraints excluded: chain S residue 17 LEU Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 76 SER Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 224 VAL Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 3 VAL Chi-restraints excluded: chain T residue 17 LEU Chi-restraints excluded: chain T residue 35 ASP Chi-restraints excluded: chain T residue 46 THR Chi-restraints excluded: chain T residue 70 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 21 LYS Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain U residue 61 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain U residue 229 VAL Chi-restraints excluded: chain W residue 7 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 13 ASP Chi-restraints excluded: chain X residue 43 THR Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 90 SER Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 90 LEU Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 110 ASP Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 204 GLU Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 333 ARG Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 373 ARG Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 412 THR Chi-restraints excluded: chain Y residue 433 MET Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 575 SER Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 621 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 653 LEU Chi-restraints excluded: chain Y residue 661 ASP Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 840 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 59 GLU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 21 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 84 LEU Chi-restraints excluded: chain d residue 99 VAL Chi-restraints excluded: chain d residue 105 ARG Chi-restraints excluded: chain d residue 111 ARG Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain d residue 218 VAL Chi-restraints excluded: chain e residue 849 SER Chi-restraints excluded: chain f residue 107 LEU Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 139 LEU Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 32 SER Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 136 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 225 ASN Chi-restraints excluded: chain g residue 241 ILE Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 199 SER Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 180 THR Chi-restraints excluded: chain j residue 213 THR Chi-restraints excluded: chain j residue 223 LYS Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 125 SER 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 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain k residue 235 PHE Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 46 THR Chi-restraints excluded: chain l residue 64 ASP Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 138 THR Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Chi-restraints excluded: chain o residue 132 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 883 optimal weight: 30.0000 chunk 930 optimal weight: 6.9990 chunk 849 optimal weight: 2.9990 chunk 905 optimal weight: 4.9990 chunk 544 optimal weight: 10.0000 chunk 394 optimal weight: 6.9990 chunk 710 optimal weight: 0.8980 chunk 277 optimal weight: 1.9990 chunk 818 optimal weight: 2.9990 chunk 856 optimal weight: 0.4980 chunk 902 optimal weight: 3.9990 overall best weight: 1.8786 ------------------------------------------------------------------------------- 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** A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 9 HIS ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 217 ASN Q 91 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 91 GLN ** X 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 75 GLN Y 235 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN l 94 GLN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8282 moved from start: 0.0806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 78954 Z= 0.265 Angle : 0.631 17.273 107580 Z= 0.322 Chirality : 0.046 0.291 12384 Planarity : 0.005 0.178 13893 Dihedral : 6.463 68.321 11138 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 11.67 Ramachandran Plot: Outliers : 0.59 % Allowed : 7.66 % Favored : 91.75 % Rotamer: Outliers : 6.35 % Allowed : 32.20 % Favored : 61.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: 0.30 (0.17), residues: 906 sheet: -0.57 (0.08), residues: 4083 loop : -1.82 (0.08), residues: 5175 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP M 89 HIS 0.016 0.001 HIS E 9 PHE 0.026 0.001 PHE Y 818 TYR 0.021 0.001 TYR E 771 ARG 0.012 0.000 ARG o 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 1240 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 530 poor density : 710 time to evaluate : 6.939 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 7 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.8125 (mtmm) REVERT: M 24 ARG cc_start: 0.7935 (OUTLIER) cc_final: 0.7056 (ttp80) REVERT: M 103 GLU cc_start: 0.8275 (OUTLIER) cc_final: 0.8047 (tp30) REVERT: J 204 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7615 (mt-10) REVERT: J 241 ARG cc_start: 0.8823 (OUTLIER) cc_final: 0.8211 (mtp180) REVERT: J 366 ASP cc_start: 0.8174 (OUTLIER) cc_final: 0.7649 (m-30) REVERT: J 373 ARG cc_start: 0.8101 (OUTLIER) cc_final: 0.7039 (ptm-80) REVERT: J 757 ARG cc_start: 0.8168 (mtm110) cc_final: 0.7837 (mtm110) REVERT: J 758 GLN cc_start: 0.8192 (mm110) cc_final: 0.7737 (tt0) REVERT: m 103 GLU cc_start: 0.7791 (pp20) cc_final: 0.7387 (pp20) REVERT: L 95 MET cc_start: 0.8907 (tpp) cc_final: 0.8496 (mmt) REVERT: L 111 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.8527 (ttm-80) REVERT: H 842 MET cc_start: 0.9015 (OUTLIER) cc_final: 0.8807 (mmm) REVERT: I 158 LYS cc_start: 0.8397 (tppt) cc_final: 0.8015 (tptp) REVERT: B 57 ASP cc_start: 0.8769 (t0) cc_final: 0.8465 (t0) REVERT: B 83 THR cc_start: 0.9138 (OUTLIER) cc_final: 0.8865 (p) REVERT: b 29 ASN cc_start: 0.8991 (t0) cc_final: 0.8755 (t0) REVERT: b 46 THR cc_start: 0.9103 (OUTLIER) cc_final: 0.8862 (p) REVERT: b 87 MET cc_start: 0.8385 (OUTLIER) cc_final: 0.7646 (mpp) REVERT: A 90 GLU cc_start: 0.8601 (tm-30) cc_final: 0.8263 (tm-30) REVERT: C 21 LYS cc_start: 0.8890 (OUTLIER) cc_final: 0.8543 (pmtt) REVERT: C 91 GLN cc_start: 0.8264 (pp30) cc_final: 0.8014 (pm20) REVERT: C 232 ASN cc_start: 0.2293 (OUTLIER) cc_final: 0.1366 (m-40) REVERT: c 11 LYS cc_start: 0.8183 (mmmm) cc_final: 0.7668 (mmmm) REVERT: c 43 LYS cc_start: 0.6784 (mmpt) cc_final: 0.6397 (mmpt) REVERT: c 87 MET cc_start: 0.8701 (mmt) cc_final: 0.7580 (mmt) REVERT: c 102 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.8124 (pp20) REVERT: c 148 ARG cc_start: 0.8361 (tpt-90) cc_final: 0.7994 (tpt90) REVERT: c 182 THR cc_start: 0.3326 (OUTLIER) cc_final: 0.3001 (p) REVERT: D 103 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7837 (tp30) REVERT: E 147 TRP cc_start: 0.7399 (m100) cc_final: 0.5862 (m100) REVERT: E 231 GLN cc_start: 0.7589 (OUTLIER) cc_final: 0.7344 (mm110) REVERT: E 380 ASP cc_start: 0.7591 (OUTLIER) cc_final: 0.7321 (m-30) REVERT: G 62 GLN cc_start: 0.8432 (tt0) cc_final: 0.8127 (tt0) REVERT: G 128 GLU cc_start: 0.7968 (mp0) cc_final: 0.7621 (mp0) REVERT: Q 135 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7656 (mt-10) REVERT: T 196 ARG cc_start: 0.7681 (mmm160) cc_final: 0.7456 (mmm160) REVERT: U 21 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8651 (pmtt) REVERT: U 49 GLU cc_start: 0.8987 (pm20) cc_final: 0.8757 (pm20) REVERT: U 135 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8605 (tp30) REVERT: U 164 MET cc_start: 0.3684 (pmm) cc_final: 0.2203 (tpp) REVERT: W 11 LYS cc_start: 0.8239 (mmmm) cc_final: 0.7737 (mmmm) REVERT: W 29 ASN cc_start: 0.8192 (t0) cc_final: 0.7763 (t0) REVERT: W 55 TYR cc_start: 0.7924 (t80) cc_final: 0.7630 (t80) REVERT: W 139 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.7191 (ttm170) REVERT: W 164 MET cc_start: 0.2021 (tpp) cc_final: 0.1330 (tpp) REVERT: W 212 MET cc_start: 0.4106 (tpp) cc_final: 0.3668 (tpt) REVERT: X 7 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8089 (mtmm) REVERT: X 13 ASP cc_start: 0.8257 (OUTLIER) cc_final: 0.8019 (t70) REVERT: Y 90 LEU cc_start: 0.7526 (OUTLIER) cc_final: 0.7227 (pp) REVERT: Y 333 ARG cc_start: 0.8680 (OUTLIER) cc_final: 0.8226 (mtm180) REVERT: Y 366 ASP cc_start: 0.7973 (OUTLIER) cc_final: 0.7376 (m-30) REVERT: Y 373 ARG cc_start: 0.8365 (OUTLIER) cc_final: 0.7600 (ptm-80) REVERT: Y 536 GLN cc_start: 0.8203 (OUTLIER) cc_final: 0.6506 (mp-120) REVERT: Y 661 ASP cc_start: 0.7684 (OUTLIER) cc_final: 0.7316 (p0) REVERT: d 95 MET cc_start: 0.8729 (mmt) cc_final: 0.8393 (mmt) REVERT: d 105 ARG cc_start: 0.8741 (OUTLIER) cc_final: 0.8355 (ptm160) REVERT: d 111 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.8407 (ttm-80) REVERT: f 139 LEU cc_start: 0.7371 (OUTLIER) cc_final: 0.7102 (mm) REVERT: f 212 GLU cc_start: 0.7620 (mp0) cc_final: 0.7296 (mp0) REVERT: g 32 SER cc_start: 0.9067 (OUTLIER) cc_final: 0.8628 (m) REVERT: g 241 ILE cc_start: 0.1206 (OUTLIER) cc_final: 0.0762 (mp) REVERT: h 53 GLU cc_start: 0.8534 (OUTLIER) cc_final: 0.8054 (pm20) REVERT: h 102 GLU cc_start: 0.8340 (OUTLIER) cc_final: 0.8102 (mp0) REVERT: l 64 ASP cc_start: 0.7564 (OUTLIER) cc_final: 0.7225 (p0) REVERT: n 91 GLN cc_start: 0.8097 (pp30) cc_final: 0.7790 (pm20) REVERT: n 164 MET cc_start: 0.3992 (pmm) cc_final: 0.2626 (tpp) REVERT: o 102 GLU cc_start: 0.8325 (OUTLIER) cc_final: 0.7999 (pp20) outliers start: 530 outliers final: 409 residues processed: 1172 average time/residue: 1.5018 time to fit residues: 2415.8985 Evaluate side-chains 1141 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 447 poor density : 694 time to evaluate : 6.764 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain M residue 24 ARG 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 84 VAL Chi-restraints excluded: chain M residue 99 GLU Chi-restraints excluded: chain M residue 103 GLU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 65 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 138 LEU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 224 SER 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 324 THR Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 366 ASP Chi-restraints excluded: chain J residue 373 ARG Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 479 ILE Chi-restraints excluded: chain J residue 484 ASP Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 583 THR Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 598 ILE Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 667 LEU Chi-restraints excluded: chain J residue 703 ASP Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 827 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 L residue 18 SER Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 154 THR Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 167 ILE Chi-restraints excluded: chain L residue 171 ASN Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 191 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 58 SER Chi-restraints excluded: chain V residue 68 THR Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 191 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 33 ASP Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 53 GLU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 83 THR Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 146 VAL Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 46 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 87 MET Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 180 THR Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 102 GLU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 232 ASN Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 102 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 THR Chi-restraints excluded: chain c residue 196 ARG Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 5 SER Chi-restraints excluded: chain E residue 9 HIS Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 177 PHE Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 231 GLN Chi-restraints excluded: chain E residue 281 THR Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 331 THR Chi-restraints excluded: chain E residue 373 ARG Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 429 ASN Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 465 SER Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 596 GLU Chi-restraints excluded: chain E residue 598 ILE Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 621 VAL Chi-restraints excluded: chain E residue 648 LYS Chi-restraints excluded: chain E residue 656 LEU Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 703 ASP Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 783 HIS Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain N residue 203 VAL Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 117 VAL Chi-restraints excluded: chain O residue 125 SER Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 193 LYS Chi-restraints excluded: chain O residue 225 ASN Chi-restraints excluded: chain O residue 232 ASN Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain P residue 66 ASP Chi-restraints excluded: chain P residue 80 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 217 ASN Chi-restraints excluded: chain R residue 23 SER Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 81 SER Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 116 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 180 THR Chi-restraints excluded: chain R residue 219 VAL Chi-restraints excluded: chain R residue 240 GLU Chi-restraints excluded: chain S residue 7 THR Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 76 SER Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 125 SER Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 224 VAL Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 17 LEU Chi-restraints excluded: chain T residue 46 THR Chi-restraints excluded: chain T residue 70 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 21 LYS Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain U residue 61 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain U residue 212 MET Chi-restraints excluded: chain W residue 7 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 13 ASP Chi-restraints excluded: chain X residue 43 THR Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 60 SER Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 31 SER Chi-restraints excluded: chain Y residue 39 VAL Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 88 THR Chi-restraints excluded: chain Y residue 90 LEU Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 110 ASP Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 204 GLU Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 330 THR Chi-restraints excluded: chain Y residue 333 ARG Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 373 ARG Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 412 THR Chi-restraints excluded: chain Y residue 461 THR Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 574 VAL Chi-restraints excluded: chain Y residue 575 SER Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 621 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 653 LEU Chi-restraints excluded: chain Y residue 661 ASP Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Z residue 13 ASP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 59 GLU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 21 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 99 VAL Chi-restraints excluded: chain d residue 105 ARG Chi-restraints excluded: chain d residue 111 ARG Chi-restraints excluded: chain d residue 120 ASN Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain d residue 218 VAL Chi-restraints excluded: chain e residue 849 SER Chi-restraints excluded: chain f residue 107 LEU Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 139 LEU Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 32 SER Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 136 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 225 ASN Chi-restraints excluded: chain g residue 241 ILE Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 17 LEU Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 182 THR Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 199 SER Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 180 THR Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 125 SER 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 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 46 THR Chi-restraints excluded: chain l residue 64 ASP Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 138 THR Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 45 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Chi-restraints excluded: chain o residue 132 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 594 optimal weight: 10.0000 chunk 957 optimal weight: 30.0000 chunk 584 optimal weight: 2.9990 chunk 454 optimal weight: 0.7980 chunk 665 optimal weight: 8.9990 chunk 1004 optimal weight: 40.0000 chunk 924 optimal weight: 0.0070 chunk 799 optimal weight: 3.9990 chunk 83 optimal weight: 0.0270 chunk 617 optimal weight: 20.0000 chunk 490 optimal weight: 3.9990 overall best weight: 1.5660 ------------------------------------------------------------------------------- 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** A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 9 HIS ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 217 ASN Q 91 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.0843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 78954 Z= 0.237 Angle : 0.628 17.197 107580 Z= 0.319 Chirality : 0.046 0.275 12384 Planarity : 0.005 0.177 13893 Dihedral : 6.404 68.746 11131 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 11.82 Ramachandran Plot: Outliers : 0.59 % Allowed : 7.41 % Favored : 92.00 % Rotamer: Outliers : 5.80 % Allowed : 32.71 % Favored : 61.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: -1.65 (0.08), residues: 10164 helix: 0.30 (0.17), residues: 906 sheet: -0.55 (0.08), residues: 4074 loop : -1.81 (0.08), residues: 5184 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP D 89 HIS 0.020 0.001 HIS E 9 PHE 0.017 0.001 PHE R 120 TYR 0.022 0.001 TYR E 771 ARG 0.013 0.000 ARG o 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 1194 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 484 poor density : 710 time to evaluate : 6.727 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: M 7 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.8089 (mtmm) REVERT: M 13 ASP cc_start: 0.8390 (OUTLIER) cc_final: 0.8009 (t70) REVERT: M 24 ARG cc_start: 0.7891 (OUTLIER) cc_final: 0.6997 (ttp80) REVERT: M 103 GLU cc_start: 0.8272 (OUTLIER) cc_final: 0.8029 (tp30) REVERT: J 204 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7596 (mt-10) REVERT: J 241 ARG cc_start: 0.8806 (OUTLIER) cc_final: 0.8190 (mtp180) REVERT: J 366 ASP cc_start: 0.8166 (OUTLIER) cc_final: 0.7639 (m-30) REVERT: J 757 ARG cc_start: 0.8171 (mtm110) cc_final: 0.7889 (mtm110) REVERT: J 758 GLN cc_start: 0.8196 (mm110) cc_final: 0.7747 (tt0) REVERT: m 103 GLU cc_start: 0.7783 (pp20) cc_final: 0.7379 (pp20) REVERT: L 95 MET cc_start: 0.8908 (tpp) cc_final: 0.8496 (mmt) REVERT: L 111 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.8520 (ttm-80) REVERT: H 842 MET cc_start: 0.9012 (OUTLIER) cc_final: 0.8807 (mmm) REVERT: I 158 LYS cc_start: 0.8420 (tppt) cc_final: 0.8050 (tptp) REVERT: v 102 GLU cc_start: 0.8137 (mp0) cc_final: 0.7828 (mp0) REVERT: B 57 ASP cc_start: 0.8760 (t0) cc_final: 0.8460 (t0) REVERT: B 83 THR cc_start: 0.9132 (OUTLIER) cc_final: 0.8860 (p) REVERT: b 29 ASN cc_start: 0.8990 (t0) cc_final: 0.8754 (t0) REVERT: b 46 THR cc_start: 0.9103 (OUTLIER) cc_final: 0.8867 (p) REVERT: b 87 MET cc_start: 0.8382 (OUTLIER) cc_final: 0.7633 (mpp) REVERT: A 90 GLU cc_start: 0.8602 (tm-30) cc_final: 0.8242 (tm-30) REVERT: C 21 LYS cc_start: 0.8885 (OUTLIER) cc_final: 0.8541 (pmtt) REVERT: C 91 GLN cc_start: 0.8256 (pp30) cc_final: 0.8017 (pm20) REVERT: C 232 ASN cc_start: 0.2295 (OUTLIER) cc_final: 0.1393 (m-40) REVERT: c 11 LYS cc_start: 0.8185 (mmmm) cc_final: 0.7669 (mmmm) REVERT: c 43 LYS cc_start: 0.6765 (mmpt) cc_final: 0.6391 (mmpt) REVERT: c 87 MET cc_start: 0.8699 (mmt) cc_final: 0.7576 (mmt) REVERT: c 102 GLU cc_start: 0.8458 (OUTLIER) cc_final: 0.8144 (pp20) REVERT: c 148 ARG cc_start: 0.8361 (tpt-90) cc_final: 0.7999 (tpt90) REVERT: c 182 THR cc_start: 0.3332 (OUTLIER) cc_final: 0.3004 (p) REVERT: D 103 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7838 (tp30) REVERT: E 147 TRP cc_start: 0.7414 (m100) cc_final: 0.5966 (m100) REVERT: E 231 GLN cc_start: 0.7586 (OUTLIER) cc_final: 0.7269 (mm110) REVERT: E 380 ASP cc_start: 0.7586 (OUTLIER) cc_final: 0.7318 (m-30) REVERT: E 648 LYS cc_start: 0.9009 (OUTLIER) cc_final: 0.8768 (tttt) REVERT: E 710 ARG cc_start: 0.8214 (ttp80) cc_final: 0.8006 (tpp80) REVERT: G 62 GLN cc_start: 0.8423 (tt0) cc_final: 0.8112 (tt0) REVERT: G 128 GLU cc_start: 0.7965 (mp0) cc_final: 0.7620 (mp0) REVERT: Q 135 GLU cc_start: 0.7990 (mt-10) cc_final: 0.7700 (mt-10) REVERT: T 196 ARG cc_start: 0.7690 (mmm160) cc_final: 0.7460 (mmm160) REVERT: U 21 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8650 (pmtt) REVERT: U 49 GLU cc_start: 0.8978 (pm20) cc_final: 0.8774 (pt0) REVERT: U 121 ARG cc_start: 0.8291 (ttp80) cc_final: 0.8085 (ttp80) REVERT: U 135 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8614 (tp30) REVERT: W 11 LYS cc_start: 0.8231 (mmmm) cc_final: 0.7730 (mmmm) REVERT: W 29 ASN cc_start: 0.8193 (t0) cc_final: 0.7765 (t0) REVERT: W 55 TYR cc_start: 0.7922 (t80) cc_final: 0.7626 (t80) REVERT: W 139 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.7186 (ttm170) REVERT: W 164 MET cc_start: 0.1969 (tpp) cc_final: 0.1364 (tpp) REVERT: W 212 MET cc_start: 0.4114 (tpp) cc_final: 0.3676 (tpt) REVERT: X 7 LYS cc_start: 0.8362 (OUTLIER) cc_final: 0.8056 (mtmm) REVERT: X 13 ASP cc_start: 0.8240 (OUTLIER) cc_final: 0.8001 (t70) REVERT: Y 90 LEU cc_start: 0.7516 (OUTLIER) cc_final: 0.7209 (pp) REVERT: Y 333 ARG cc_start: 0.8672 (OUTLIER) cc_final: 0.8462 (mtp180) REVERT: Y 366 ASP cc_start: 0.7967 (OUTLIER) cc_final: 0.7372 (m-30) REVERT: Y 373 ARG cc_start: 0.8353 (OUTLIER) cc_final: 0.7533 (ptm-80) REVERT: Y 536 GLN cc_start: 0.8234 (OUTLIER) cc_final: 0.6559 (mp-120) REVERT: Y 661 ASP cc_start: 0.7673 (OUTLIER) cc_final: 0.7313 (p0) REVERT: Y 859 TRP cc_start: 0.0854 (OUTLIER) cc_final: 0.0632 (m-10) REVERT: d 95 MET cc_start: 0.8717 (mmt) cc_final: 0.8358 (mmt) REVERT: d 105 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.8359 (ptm160) REVERT: d 111 ARG cc_start: 0.8768 (OUTLIER) cc_final: 0.8386 (ttm-80) REVERT: f 139 LEU cc_start: 0.7347 (OUTLIER) cc_final: 0.7092 (mm) REVERT: f 212 GLU cc_start: 0.7623 (mp0) cc_final: 0.7295 (mp0) REVERT: g 32 SER cc_start: 0.9068 (OUTLIER) cc_final: 0.8630 (m) REVERT: g 241 ILE cc_start: 0.1202 (OUTLIER) cc_final: 0.0759 (mp) REVERT: h 53 GLU cc_start: 0.8532 (OUTLIER) cc_final: 0.8053 (pm20) REVERT: h 102 GLU cc_start: 0.8334 (OUTLIER) cc_final: 0.8098 (mp0) REVERT: j 223 LYS cc_start: 0.3239 (OUTLIER) cc_final: 0.3031 (tmtm) REVERT: l 64 ASP cc_start: 0.7542 (OUTLIER) cc_final: 0.7208 (p0) REVERT: n 91 GLN cc_start: 0.8118 (pp30) cc_final: 0.7818 (pm20) REVERT: n 164 MET cc_start: 0.4137 (pmm) cc_final: 0.2750 (tpp) REVERT: o 102 GLU cc_start: 0.8307 (OUTLIER) cc_final: 0.7976 (pp20) REVERT: o 135 GLU cc_start: 0.8239 (tm-30) cc_final: 0.7973 (tm-30) outliers start: 484 outliers final: 404 residues processed: 1128 average time/residue: 1.4420 time to fit residues: 2214.8723 Evaluate side-chains 1147 residues out of total 8352 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 445 poor density : 702 time to evaluate : 6.819 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain M residue 13 ASP Chi-restraints excluded: chain M residue 20 VAL Chi-restraints excluded: chain M residue 24 ARG Chi-restraints excluded: chain M residue 41 LEU 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 84 VAL Chi-restraints excluded: chain M residue 99 GLU Chi-restraints excluded: chain M residue 103 GLU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 31 SER Chi-restraints excluded: chain J residue 39 VAL Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 65 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 138 LEU Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 215 THR Chi-restraints excluded: chain J residue 217 LEU Chi-restraints excluded: chain J residue 223 ASP Chi-restraints excluded: chain J residue 224 SER 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 324 THR Chi-restraints excluded: chain J residue 325 CYS Chi-restraints excluded: chain J residue 366 ASP Chi-restraints excluded: chain J residue 373 ARG Chi-restraints excluded: chain J residue 380 ASP Chi-restraints excluded: chain J residue 412 THR Chi-restraints excluded: chain J residue 461 THR Chi-restraints excluded: chain J residue 484 ASP Chi-restraints excluded: chain J residue 511 ILE Chi-restraints excluded: chain J residue 539 THR Chi-restraints excluded: chain J residue 542 VAL Chi-restraints excluded: chain J residue 583 THR Chi-restraints excluded: chain J residue 596 GLU Chi-restraints excluded: chain J residue 598 ILE Chi-restraints excluded: chain J residue 613 VAL Chi-restraints excluded: chain J residue 621 VAL Chi-restraints excluded: chain J residue 667 LEU Chi-restraints excluded: chain J residue 703 ASP Chi-restraints excluded: chain J residue 741 THR Chi-restraints excluded: chain J residue 823 THR Chi-restraints excluded: chain J residue 827 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 L residue 18 SER Chi-restraints excluded: chain L residue 99 VAL Chi-restraints excluded: chain L residue 111 ARG Chi-restraints excluded: chain L residue 120 ASN Chi-restraints excluded: chain L residue 154 THR Chi-restraints excluded: chain L residue 159 ASP Chi-restraints excluded: chain L residue 167 ILE Chi-restraints excluded: chain L residue 218 VAL Chi-restraints excluded: chain H residue 842 MET Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 161 THR Chi-restraints excluded: chain I residue 167 THR Chi-restraints excluded: chain I residue 191 VAL Chi-restraints excluded: chain I residue 207 ILE Chi-restraints excluded: chain V residue 51 THR Chi-restraints excluded: chain V residue 58 SER Chi-restraints excluded: chain V residue 68 THR Chi-restraints excluded: chain V residue 70 THR Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 117 VAL Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 145 ASN Chi-restraints excluded: chain V residue 146 VAL Chi-restraints excluded: chain V residue 166 VAL Chi-restraints excluded: chain V residue 191 THR Chi-restraints excluded: chain V residue 225 ASN Chi-restraints excluded: chain v residue 10 VAL Chi-restraints excluded: chain v residue 16 THR Chi-restraints excluded: chain v residue 32 SER Chi-restraints excluded: chain v residue 33 ASP Chi-restraints excluded: chain v residue 79 ASP Chi-restraints excluded: chain v residue 80 THR Chi-restraints excluded: chain v residue 84 LEU Chi-restraints excluded: chain v residue 119 VAL Chi-restraints excluded: chain v residue 132 THR Chi-restraints excluded: chain v residue 179 THR Chi-restraints excluded: chain v residue 219 VAL Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 53 GLU Chi-restraints excluded: chain B residue 66 ASP Chi-restraints excluded: chain B residue 83 THR Chi-restraints excluded: chain B residue 87 MET Chi-restraints excluded: chain B residue 150 SER Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 198 VAL Chi-restraints excluded: chain B residue 199 SER Chi-restraints excluded: chain b residue 3 VAL Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 46 THR Chi-restraints excluded: chain b residue 81 SER Chi-restraints excluded: chain b residue 84 LEU Chi-restraints excluded: chain b residue 87 MET Chi-restraints excluded: chain b residue 135 GLU Chi-restraints excluded: chain b residue 146 VAL Chi-restraints excluded: chain b residue 180 THR Chi-restraints excluded: chain b residue 243 VAL Chi-restraints excluded: chain A residue 66 ASP Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 146 VAL Chi-restraints excluded: chain A residue 148 ARG Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 232 ASN Chi-restraints excluded: chain A residue 235 PHE Chi-restraints excluded: chain a residue 46 THR Chi-restraints excluded: chain a residue 102 GLU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 THR Chi-restraints excluded: chain a residue 185 PHE Chi-restraints excluded: chain a residue 190 VAL Chi-restraints excluded: chain a residue 212 MET Chi-restraints excluded: chain a residue 215 THR Chi-restraints excluded: chain C residue 17 LEU Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 61 ASP Chi-restraints excluded: chain C residue 97 LEU Chi-restraints excluded: chain C residue 116 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 146 VAL Chi-restraints excluded: chain C residue 159 THR Chi-restraints excluded: chain C residue 232 ASN Chi-restraints excluded: chain c residue 7 THR Chi-restraints excluded: chain c residue 16 THR Chi-restraints excluded: chain c residue 66 ASP Chi-restraints excluded: chain c residue 102 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 182 THR Chi-restraints excluded: chain c residue 196 ARG Chi-restraints excluded: chain D residue 46 VAL Chi-restraints excluded: chain D residue 47 THR Chi-restraints excluded: chain D residue 50 VAL Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 103 GLU Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 21 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 39 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 97 ASP Chi-restraints excluded: chain E residue 115 THR Chi-restraints excluded: chain E residue 122 VAL Chi-restraints excluded: chain E residue 138 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 149 THR Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 204 GLU Chi-restraints excluded: chain E residue 215 THR Chi-restraints excluded: chain E residue 217 LEU Chi-restraints excluded: chain E residue 223 ASP Chi-restraints excluded: chain E residue 231 GLN Chi-restraints excluded: chain E residue 281 THR Chi-restraints excluded: chain E residue 324 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 330 THR Chi-restraints excluded: chain E residue 331 THR Chi-restraints excluded: chain E residue 373 ARG Chi-restraints excluded: chain E residue 374 SER Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 429 ASN Chi-restraints excluded: chain E residue 431 THR Chi-restraints excluded: chain E residue 465 SER Chi-restraints excluded: chain E residue 504 THR Chi-restraints excluded: chain E residue 511 ILE Chi-restraints excluded: chain E residue 531 VAL Chi-restraints excluded: chain E residue 540 ASP Chi-restraints excluded: chain E residue 542 VAL Chi-restraints excluded: chain E residue 544 VAL Chi-restraints excluded: chain E residue 596 GLU Chi-restraints excluded: chain E residue 598 ILE Chi-restraints excluded: chain E residue 600 ASP Chi-restraints excluded: chain E residue 613 VAL Chi-restraints excluded: chain E residue 621 VAL Chi-restraints excluded: chain E residue 648 LYS Chi-restraints excluded: chain E residue 656 LEU Chi-restraints excluded: chain E residue 667 LEU Chi-restraints excluded: chain E residue 703 ASP Chi-restraints excluded: chain E residue 741 THR Chi-restraints excluded: chain E residue 783 HIS Chi-restraints excluded: chain E residue 823 THR Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 99 VAL Chi-restraints excluded: chain G residue 159 ASP Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain K residue 842 MET Chi-restraints excluded: chain N residue 142 LEU Chi-restraints excluded: chain N residue 161 THR Chi-restraints excluded: chain N residue 167 THR Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain N residue 203 VAL Chi-restraints excluded: chain O residue 17 LEU Chi-restraints excluded: chain O residue 51 THR Chi-restraints excluded: chain O residue 63 GLU Chi-restraints excluded: chain O residue 70 THR Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 117 VAL Chi-restraints excluded: chain O residue 125 SER Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 146 VAL Chi-restraints excluded: chain O residue 166 VAL Chi-restraints excluded: chain O residue 174 VAL Chi-restraints excluded: chain O residue 193 LYS Chi-restraints excluded: chain O residue 217 ASN Chi-restraints excluded: chain O residue 232 ASN Chi-restraints excluded: chain P residue 31 LEU Chi-restraints excluded: chain P residue 66 ASP Chi-restraints excluded: chain P residue 80 THR Chi-restraints excluded: chain P residue 97 LEU Chi-restraints excluded: chain P residue 117 VAL Chi-restraints excluded: chain P residue 119 VAL Chi-restraints excluded: chain P residue 132 THR Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 179 THR Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain Q residue 16 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 66 ASP Chi-restraints excluded: chain Q residue 87 MET Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 131 VAL Chi-restraints excluded: chain Q residue 165 THR Chi-restraints excluded: chain Q residue 191 THR Chi-restraints excluded: chain Q residue 198 VAL Chi-restraints excluded: chain Q residue 217 ASN Chi-restraints excluded: chain R residue 23 SER Chi-restraints excluded: chain R residue 42 VAL Chi-restraints excluded: chain R residue 64 ASP Chi-restraints excluded: chain R residue 81 SER Chi-restraints excluded: chain R residue 84 LEU Chi-restraints excluded: chain R residue 116 THR Chi-restraints excluded: chain R residue 132 THR Chi-restraints excluded: chain R residue 158 VAL Chi-restraints excluded: chain R residue 180 THR Chi-restraints excluded: chain R residue 199 SER Chi-restraints excluded: chain R residue 219 VAL Chi-restraints excluded: chain R residue 240 GLU Chi-restraints excluded: chain S residue 7 THR Chi-restraints excluded: chain S residue 34 VAL Chi-restraints excluded: chain S residue 66 ASP Chi-restraints excluded: chain S residue 76 SER Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 125 SER Chi-restraints excluded: chain S residue 140 THR Chi-restraints excluded: chain S residue 146 VAL Chi-restraints excluded: chain S residue 198 VAL Chi-restraints excluded: chain S residue 215 THR Chi-restraints excluded: chain S residue 232 ASN Chi-restraints excluded: chain T residue 17 LEU Chi-restraints excluded: chain T residue 46 THR Chi-restraints excluded: chain T residue 70 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 119 VAL Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 140 THR Chi-restraints excluded: chain U residue 16 THR Chi-restraints excluded: chain U residue 17 LEU Chi-restraints excluded: chain U residue 21 LYS Chi-restraints excluded: chain U residue 46 THR Chi-restraints excluded: chain U residue 61 ASP Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 141 VAL Chi-restraints excluded: chain U residue 146 VAL Chi-restraints excluded: chain U residue 159 THR Chi-restraints excluded: chain W residue 7 THR Chi-restraints excluded: chain W residue 16 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 66 ASP Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 117 VAL Chi-restraints excluded: chain W residue 132 THR Chi-restraints excluded: chain W residue 139 ARG Chi-restraints excluded: chain X residue 7 LYS Chi-restraints excluded: chain X residue 13 ASP Chi-restraints excluded: chain X residue 20 VAL Chi-restraints excluded: chain X residue 43 THR Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 47 THR Chi-restraints excluded: chain X residue 49 SER Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 53 GLU Chi-restraints excluded: chain X residue 60 SER Chi-restraints excluded: chain X residue 64 GLU Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain Y residue 21 THR Chi-restraints excluded: chain Y residue 26 VAL Chi-restraints excluded: chain Y residue 31 SER Chi-restraints excluded: chain Y residue 50 THR Chi-restraints excluded: chain Y residue 65 THR Chi-restraints excluded: chain Y residue 90 LEU Chi-restraints excluded: chain Y residue 97 ASP Chi-restraints excluded: chain Y residue 110 ASP Chi-restraints excluded: chain Y residue 122 VAL Chi-restraints excluded: chain Y residue 138 LEU Chi-restraints excluded: chain Y residue 149 THR Chi-restraints excluded: chain Y residue 153 ILE Chi-restraints excluded: chain Y residue 167 VAL Chi-restraints excluded: chain Y residue 177 PHE Chi-restraints excluded: chain Y residue 204 GLU Chi-restraints excluded: chain Y residue 206 ILE Chi-restraints excluded: chain Y residue 215 THR Chi-restraints excluded: chain Y residue 217 LEU Chi-restraints excluded: chain Y residue 223 ASP Chi-restraints excluded: chain Y residue 324 THR Chi-restraints excluded: chain Y residue 325 CYS Chi-restraints excluded: chain Y residue 330 THR Chi-restraints excluded: chain Y residue 333 ARG Chi-restraints excluded: chain Y residue 366 ASP Chi-restraints excluded: chain Y residue 373 ARG Chi-restraints excluded: chain Y residue 381 ASP Chi-restraints excluded: chain Y residue 397 ASN Chi-restraints excluded: chain Y residue 412 THR Chi-restraints excluded: chain Y residue 433 MET Chi-restraints excluded: chain Y residue 469 GLU Chi-restraints excluded: chain Y residue 511 ILE Chi-restraints excluded: chain Y residue 531 VAL Chi-restraints excluded: chain Y residue 536 GLN Chi-restraints excluded: chain Y residue 539 THR Chi-restraints excluded: chain Y residue 542 VAL Chi-restraints excluded: chain Y residue 544 VAL Chi-restraints excluded: chain Y residue 613 VAL Chi-restraints excluded: chain Y residue 621 VAL Chi-restraints excluded: chain Y residue 638 LEU Chi-restraints excluded: chain Y residue 653 LEU Chi-restraints excluded: chain Y residue 661 ASP Chi-restraints excluded: chain Y residue 703 ASP Chi-restraints excluded: chain Y residue 741 THR Chi-restraints excluded: chain Y residue 823 THR Chi-restraints excluded: chain Y residue 827 LEU Chi-restraints excluded: chain Y residue 859 TRP Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 58 LEU Chi-restraints excluded: chain Z residue 59 GLU Chi-restraints excluded: chain Z residue 74 THR Chi-restraints excluded: chain Z residue 98 VAL Chi-restraints excluded: chain d residue 21 VAL Chi-restraints excluded: chain d residue 31 VAL Chi-restraints excluded: chain d residue 99 VAL Chi-restraints excluded: chain d residue 105 ARG Chi-restraints excluded: chain d residue 111 ARG Chi-restraints excluded: chain d residue 120 ASN Chi-restraints excluded: chain d residue 159 ASP Chi-restraints excluded: chain d residue 218 VAL Chi-restraints excluded: chain e residue 849 SER Chi-restraints excluded: chain f residue 107 LEU Chi-restraints excluded: chain f residue 118 THR Chi-restraints excluded: chain f residue 139 LEU Chi-restraints excluded: chain f residue 161 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 182 MET Chi-restraints excluded: chain f residue 188 VAL Chi-restraints excluded: chain f residue 191 VAL Chi-restraints excluded: chain f residue 204 SER Chi-restraints excluded: chain f residue 207 ILE Chi-restraints excluded: chain g residue 32 SER Chi-restraints excluded: chain g residue 51 THR Chi-restraints excluded: chain g residue 63 GLU Chi-restraints excluded: chain g residue 70 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 83 THR Chi-restraints excluded: chain g residue 136 VAL Chi-restraints excluded: chain g residue 146 VAL Chi-restraints excluded: chain g residue 166 VAL Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 225 ASN Chi-restraints excluded: chain g residue 241 ILE Chi-restraints excluded: chain h residue 31 LEU Chi-restraints excluded: chain h residue 53 GLU Chi-restraints excluded: chain h residue 61 ASP Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 80 THR Chi-restraints excluded: chain h residue 102 GLU Chi-restraints excluded: chain h residue 117 VAL Chi-restraints excluded: chain h residue 119 VAL Chi-restraints excluded: chain h residue 132 THR Chi-restraints excluded: chain h residue 150 SER Chi-restraints excluded: chain h residue 179 THR Chi-restraints excluded: chain i residue 16 THR Chi-restraints excluded: chain i residue 17 LEU Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 66 ASP Chi-restraints excluded: chain i residue 131 VAL Chi-restraints excluded: chain i residue 132 THR Chi-restraints excluded: chain i residue 135 GLU Chi-restraints excluded: chain i residue 182 THR Chi-restraints excluded: chain i residue 183 VAL Chi-restraints excluded: chain i residue 198 VAL Chi-restraints excluded: chain i residue 199 SER Chi-restraints excluded: chain j residue 54 SER Chi-restraints excluded: chain j residue 64 ASP Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 70 THR Chi-restraints excluded: chain j residue 84 LEU Chi-restraints excluded: chain j residue 132 THR Chi-restraints excluded: chain j residue 135 GLU Chi-restraints excluded: chain j residue 150 SER Chi-restraints excluded: chain j residue 158 VAL Chi-restraints excluded: chain j residue 180 THR Chi-restraints excluded: chain j residue 223 LYS Chi-restraints excluded: chain k residue 66 ASP Chi-restraints excluded: chain k residue 125 SER 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 215 THR Chi-restraints excluded: chain k residue 224 VAL Chi-restraints excluded: chain l residue 3 VAL Chi-restraints excluded: chain l residue 33 ASP Chi-restraints excluded: chain l residue 46 THR Chi-restraints excluded: chain l residue 64 ASP Chi-restraints excluded: chain l residue 117 VAL Chi-restraints excluded: chain l residue 119 VAL Chi-restraints excluded: chain l residue 138 THR Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 198 VAL Chi-restraints excluded: chain n residue 16 THR Chi-restraints excluded: chain n residue 17 LEU Chi-restraints excluded: chain n residue 50 LEU Chi-restraints excluded: chain n residue 83 THR Chi-restraints excluded: chain n residue 141 VAL Chi-restraints excluded: chain n residue 146 VAL Chi-restraints excluded: chain n residue 174 VAL Chi-restraints excluded: chain o residue 7 THR Chi-restraints excluded: chain o residue 16 THR Chi-restraints excluded: chain o residue 102 GLU Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 117 VAL Chi-restraints excluded: chain o residue 132 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 635 optimal weight: 0.9990 chunk 851 optimal weight: 1.9990 chunk 244 optimal weight: 0.5980 chunk 737 optimal weight: 8.9990 chunk 118 optimal weight: 3.9990 chunk 222 optimal weight: 4.9990 chunk 800 optimal weight: 0.7980 chunk 335 optimal weight: 30.0000 chunk 822 optimal weight: 2.9990 chunk 101 optimal weight: 0.9980 chunk 147 optimal weight: 4.9990 overall best weight: 1.0784 ------------------------------------------------------------------------------- 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** A 91 GLN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 9 HIS ** E 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 826 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 217 ASN Q 91 GLN ** W 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 235 ASN ** f 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 GLN ** o 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3962 r_free = 0.3962 target = 0.134367 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 80)----------------| | r_work = 0.3229 r_free = 0.3229 target = 0.084750 restraints weight = 141875.494| |-----------------------------------------------------------------------------| r_work (start): 0.3139 rms_B_bonded: 3.08 r_work: 0.3024 rms_B_bonded: 3.07 restraints_weight: 0.5000 r_work: 0.2908 rms_B_bonded: 4.43 restraints_weight: 0.2500 r_work (final): 0.2908 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8411 moved from start: 0.0864 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 78954 Z= 0.198 Angle : 0.617 16.838 107580 Z= 0.313 Chirality : 0.045 0.269 12384 Planarity : 0.005 0.177 13893 Dihedral : 6.259 69.138 11127 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 11.60 Ramachandran Plot: Outliers : 0.55 % Allowed : 7.24 % Favored : 92.21 % Rotamer: Outliers : 5.56 % Allowed : 32.89 % Favored : 61.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.63 % Cis-general : 0.00 % Twisted Proline : 1.26 % 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: 0.32 (0.18), residues: 906 sheet: -0.59 (0.08), residues: 4176 loop : -1.77 (0.08), residues: 5082 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP D 89 HIS 0.013 0.001 HIS E 9 PHE 0.024 0.001 PHE Y 818 TYR 0.022 0.001 TYR E 771 ARG 0.013 0.000 ARG o 121 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34090.44 seconds wall clock time: 591 minutes 9.46 seconds (35469.46 seconds total)