Starting phenix.real_space_refine on Sun Mar 17 05:19:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j80_2764/03_2024/3j80_2764.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j80_2764/03_2024/3j80_2764.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.75 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j80_2764/03_2024/3j80_2764.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j80_2764/03_2024/3j80_2764.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j80_2764/03_2024/3j80_2764.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j80_2764/03_2024/3j80_2764.pdb" } resolution = 3.75 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.024 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: 7 Type Number sf(0) Gaussians Zn 3 6.06 5 P 1779 5.49 5 Mg 67 5.21 5 S 87 5.16 5 C 42059 2.51 5 N 14113 2.21 5 O 19608 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 71": "OE1" <-> "OE2" Residue "A GLU 117": "OE1" <-> "OE2" Residue "A GLU 135": "OE1" <-> "OE2" Residue "B GLU 28": "OE1" <-> "OE2" Residue "B GLU 175": "OE1" <-> "OE2" Residue "C GLU 213": "OE1" <-> "OE2" Residue "E GLU 60": "OE1" <-> "OE2" Residue "E GLU 118": "OE1" <-> "OE2" Residue "E GLU 250": "OE1" <-> "OE2" Residue "G GLU 17": "OE1" <-> "OE2" Residue "G GLU 44": "OE1" <-> "OE2" Residue "G GLU 118": "OE1" <-> "OE2" Residue "G GLU 122": "OE1" <-> "OE2" Residue "G GLU 203": "OE1" <-> "OE2" Residue "H GLU 33": "OE1" <-> "OE2" Residue "H GLU 80": "OE1" <-> "OE2" Residue "H GLU 184": "OE1" <-> "OE2" Residue "I PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 88": "OE1" <-> "OE2" Residue "J GLU 153": "OE1" <-> "OE2" Residue "L GLU 10": "OE1" <-> "OE2" Residue "L GLU 101": "OE1" <-> "OE2" Residue "N GLU 142": "OE1" <-> "OE2" Residue "O GLU 116": "OE1" <-> "OE2" Residue "V GLU 49": "OE1" <-> "OE2" Residue "W GLU 18": "OE1" <-> "OE2" Residue "W GLU 49": "OE1" <-> "OE2" Residue "W GLU 115": "OE1" <-> "OE2" Residue "X GLU 101": "OE1" <-> "OE2" Residue "Y GLU 51": "OE1" <-> "OE2" Residue "Y GLU 86": "OE1" <-> "OE2" Residue "D GLU 32": "OE1" <-> "OE2" Residue "D GLU 89": "OE1" <-> "OE2" Residue "D ARG 143": "NH1" <-> "NH2" Residue "D GLU 214": "OE1" <-> "OE2" Residue "F PHE 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 26": "OE1" <-> "OE2" Residue "F GLU 121": "OE1" <-> "OE2" Residue "F GLU 194": "OE1" <-> "OE2" Residue "F GLU 220": "OE1" <-> "OE2" Residue "K GLU 6": "OE1" <-> "OE2" Residue "K GLU 18": "OE1" <-> "OE2" Residue "K GLU 33": "OE1" <-> "OE2" Residue "K GLU 84": "OE1" <-> "OE2" Residue "M GLU 123": "OE1" <-> "OE2" Residue "P GLU 23": "OE1" <-> "OE2" Residue "P GLU 69": "OE1" <-> "OE2" Residue "Q GLU 99": "OE1" <-> "OE2" Residue "Q GLU 104": "OE1" <-> "OE2" Residue "S GLU 64": "OE1" <-> "OE2" Residue "S GLU 106": "OE1" <-> "OE2" Residue "S GLU 114": "OE1" <-> "OE2" Residue "T GLU 109": "OE1" <-> "OE2" Residue "T GLU 115": "OE1" <-> "OE2" Residue "U GLU 35": "OE1" <-> "OE2" Residue "U GLU 74": "OE1" <-> "OE2" Residue "c PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 62": "OE1" <-> "OE2" Residue "d GLU 4": "OE1" <-> "OE2" Residue "d GLU 45": "OE1" <-> "OE2" Residue "f GLU 111": "OE1" <-> "OE2" Residue "f PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 15": "OE1" <-> "OE2" Residue "g GLU 50": "OE1" <-> "OE2" Residue "g GLU 52": "OE1" <-> "OE2" Residue "g GLU 246": "OE1" <-> "OE2" Residue "g GLU 275": "OE1" <-> "OE2" Residue "i ARG 24": "NH1" <-> "NH2" Residue "i GLU 25": "OE1" <-> "OE2" Residue "i GLU 31": "OE1" <-> "OE2" Residue "i GLU 99": "OE1" <-> "OE2" Residue "j ARG 29": "NH1" <-> "NH2" Time to flip residues: 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 77716 Number of models: 1 Model: "" Number of chains: 41 Chain: "2" Number of atoms: 37775 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1779, 37775 Classifications: {'RNA': 1779} Modifications used: {'rna2p_pur': 152, 'rna2p_pyr': 157, 'rna3p_pur': 784, 'rna3p_pyr': 686} Link IDs: {'rna2p': 308, 'rna3p': 1470} Chain breaks: 1 Unresolved non-hydrogen bonds: 158 Unresolved non-hydrogen angles: 251 Unresolved non-hydrogen dihedrals: 158 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {' G%rna3p_pur:plan2': 5, ' C%rna3p_pyr:plan': 4, ' A%rna3p_pur:plan2': 4, ' U%rna3p_pyr:plan': 1, ' C%rna3p_pyr:plan2': 4, ' G%rna3p_pur:plan': 5, ' A%rna3p_pur:plan': 4} Unresolved non-hydrogen planarities: 161 Chain: "A" Number of atoms: 1616 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1616 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 16, 'TRANS': 189} Chain: "B" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1722 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 5, 'TRANS': 208} Chain: "C" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1629 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 12, 'TRANS': 204} Chain: "E" Number of atoms: 2078 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2078 Classifications: {'peptide': 260} Link IDs: {'PTRANS': 13, 'TRANS': 246} Chain: "G" Number of atoms: 1812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1812 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 9, 'TRANS': 216} Chain: "H" Number of atoms: 1483 Number of conformers: 1 Conformer: "" Number of residues, atoms: 184, 1483 Classifications: {'peptide': 184} Link IDs: {'PTRANS': 9, 'TRANS': 174} Chain: "I" Number of atoms: 1493 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1493 Classifications: {'peptide': 188} Link IDs: {'PTRANS': 4, 'TRANS': 183} Chain breaks: 1 Chain: "J" Number of atoms: 1471 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1471 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 7, 'TRANS': 174} Chain: "L" Number of atoms: 1248 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1248 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Chain: "N" Number of atoms: 1187 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1187 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 7, 'TRANS': 142} Chain: "O" Number of atoms: 942 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 942 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "V" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 687 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 2, 'TRANS': 84} Chain: "W" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1021 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 3, 'TRANS': 125} Chain: "X" Number of atoms: 1119 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1119 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Chain: "Y" Number of atoms: 1061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1061 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 3, 'TRANS': 130} Chain: "a" Number of atoms: 770 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 770 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 5, 'TRANS': 91} Chain: "b" Number of atoms: 609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 609 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "e" Number of atoms: 428 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 428 Classifications: {'peptide': 53} Link IDs: {'PTRANS': 5, 'TRANS': 47} Chain: "D" Number of atoms: 1744 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1744 Classifications: {'peptide': 223} Link IDs: {'PTRANS': 8, 'TRANS': 214} Chain: "F" Number of atoms: 1609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1609 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "K" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 809 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "M" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 922 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 1, 'TRANS': 120} Chain: "P" Number of atoms: 980 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 980 Classifications: {'peptide': 123} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 114} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "Q" Number of atoms: 1105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1105 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 6, 'TRANS': 134} Chain: "R" Number of atoms: 959 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 959 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 4, 'TRANS': 115} Chain breaks: 1 Chain: "S" Number of atoms: 1193 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1193 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 2, 'TRANS': 142} Chain: "T" Number of atoms: 1110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 143, 1110 Classifications: {'peptide': 143} Link IDs: {'PTRANS': 6, 'TRANS': 136} Chain: "U" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 845 Classifications: {'peptide': 106} Link IDs: {'PTRANS': 5, 'TRANS': 100} Chain: "Z" Number of atoms: 558 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 558 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Chain: "c" Number of atoms: 494 Number of conformers: 1 Conformer: "" Number of residues, atoms: 63, 494 Classifications: {'peptide': 63} Link IDs: {'PTRANS': 2, 'TRANS': 60} Chain: "d" Number of atoms: 446 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 446 Classifications: {'peptide': 53} Link IDs: {'PTRANS': 1, 'TRANS': 51} Chain: "f" Number of atoms: 549 Number of conformers: 1 Conformer: "" Number of residues, atoms: 69, 549 Classifications: {'peptide': 69} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 65} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "g" Number of atoms: 2466 Number of conformers: 1 Conformer: "" Number of residues, atoms: 318, 2466 Classifications: {'peptide': 318} Link IDs: {'PTRANS': 8, 'TRANS': 309} Chain breaks: 2 Chain: "h" Number of atoms: 233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 233 Classifications: {'peptide': 25} Link IDs: {'TRANS': 24} Chain: "i" Number of atoms: 778 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 778 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 1, 'TRANS': 94} Chain: "j" Number of atoms: 695 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 695 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 2, 'TRANS': 83} Chain: "2" Number of atoms: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 67 Unusual residues: {' MG': 67} Classifications: {'undetermined': 67} Link IDs: {None: 66} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "f" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 58516 SG CYS a 23 111.995 98.986 148.072 1.00103.25 S ATOM 58919 SG CYS a 74 110.579 101.460 145.670 1.00110.75 S ATOM 58939 SG CYS a 77 110.487 98.236 143.842 1.00113.03 S Time building chain proxies: 30.32, per 1000 atoms: 0.39 Number of scatterers: 77716 At special positions: 0 Unit cell: (178.22, 269.34, 219.76, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 3 29.99 S 87 16.00 P 1779 15.00 Mg 67 11.99 O 19608 8.00 N 14113 7.00 C 42059 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: 32.55 Conformation dependent library (CDL) restraints added in 5.7 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN a 500 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 74 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 77 " pdb="ZN ZN a 500 " - pdb=" SG CYS a 23 " 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9370 Finding SS restraints... Secondary structure from input PDB file: 147 helices and 65 sheets defined 33.3% alpha, 17.2% beta 444 base pairs and 883 stacking pairs defined. Time for finding SS restraints: 25.80 Creating SS restraints... Processing helix chain 'A' and resid 10 through 21 Processing helix chain 'A' and resid 49 through 65 Processing helix chain 'A' and resid 79 through 81 No H-bonds generated for 'chain 'A' and resid 79 through 81' Processing helix chain 'A' and resid 82 through 93 Processing helix chain 'A' and resid 129 through 140 removed outlier: 3.762A pdb=" N TYR A 138 " --> pdb=" O LYS A 134 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL A 139 " --> pdb=" O GLU A 135 " (cutoff:3.500A) Processing helix chain 'A' and resid 167 through 184 removed outlier: 4.000A pdb=" N GLY A 171 " --> pdb=" O LYS A 167 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 202 removed outlier: 3.516A pdb=" N LEU A 201 " --> pdb=" O MET A 198 " (cutoff:3.500A) Processing helix chain 'B' and resid 56 through 62 removed outlier: 4.373A pdb=" N LYS B 62 " --> pdb=" O SER B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 69 through 75 removed outlier: 3.645A pdb=" N LEU B 73 " --> pdb=" O CYS B 69 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 80 removed outlier: 3.731A pdb=" N HIS B 79 " --> pdb=" O SER B 76 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 114 removed outlier: 3.536A pdb=" N SER B 112 " --> pdb=" O ASP B 108 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N MET B 113 " --> pdb=" O LYS B 109 " (cutoff:3.500A) Processing helix chain 'B' and resid 157 through 176 removed outlier: 3.571A pdb=" N ILE B 161 " --> pdb=" O GLN B 157 " (cutoff:3.500A) Processing helix chain 'B' and resid 181 through 189 removed outlier: 3.925A pdb=" N SER B 186 " --> pdb=" O ALA B 182 " (cutoff:3.500A) Processing helix chain 'B' and resid 191 through 202 Processing helix chain 'B' and resid 224 through 230 Processing helix chain 'C' and resid 44 through 53 Processing helix chain 'C' and resid 57 through 64 removed outlier: 4.193A pdb=" N ILE C 61 " --> pdb=" O SER C 57 " (cutoff:3.500A) Processing helix chain 'C' and resid 71 through 78 removed outlier: 4.136A pdb=" N ASP C 75 " --> pdb=" O PHE C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 141 Processing helix chain 'C' and resid 186 through 197 Processing helix chain 'C' and resid 211 through 227 removed outlier: 4.164A pdb=" N TYR C 227 " --> pdb=" O ILE C 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 235 removed outlier: 3.531A pdb=" N TRP C 235 " --> pdb=" O PRO C 232 " (cutoff:3.500A) Processing helix chain 'C' and resid 243 through 247 removed outlier: 3.573A pdb=" N VAL C 247 " --> pdb=" O PRO C 244 " (cutoff:3.500A) Processing helix chain 'E' and resid 15 through 19 Processing helix chain 'E' and resid 37 through 41 removed outlier: 3.646A pdb=" N SER E 41 " --> pdb=" O LEU E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 43 through 51 removed outlier: 3.597A pdb=" N ARG E 49 " --> pdb=" O ILE E 45 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG E 51 " --> pdb=" O PHE E 47 " (cutoff:3.500A) Processing helix chain 'E' and resid 57 through 67 Processing helix chain 'E' and resid 133 through 135 No H-bonds generated for 'chain 'E' and resid 133 through 135' Processing helix chain 'E' and resid 247 through 258 Processing helix chain 'G' and resid 20 through 25 Processing helix chain 'G' and resid 59 through 61 No H-bonds generated for 'chain 'G' and resid 59 through 61' Processing helix chain 'G' and resid 137 through 146 Processing helix chain 'G' and resid 148 through 152 removed outlier: 3.793A pdb=" N ASP G 152 " --> pdb=" O LYS G 149 " (cutoff:3.500A) Processing helix chain 'G' and resid 180 through 224 removed outlier: 3.547A pdb=" N ALA G 198 " --> pdb=" O LYS G 194 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N GLU G 218 " --> pdb=" O LYS G 214 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLU G 222 " --> pdb=" O GLU G 218 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA G 224 " --> pdb=" O LYS G 220 " (cutoff:3.500A) Processing helix chain 'H' and resid 14 through 28 Processing helix chain 'H' and resid 66 through 74 Processing helix chain 'H' and resid 74 through 85 Processing helix chain 'H' and resid 117 through 130 Processing helix chain 'H' and resid 162 through 164 No H-bonds generated for 'chain 'H' and resid 162 through 164' Processing helix chain 'H' and resid 165 through 177 Processing helix chain 'I' and resid 88 through 94 removed outlier: 4.052A pdb=" N ARG I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N THR I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 117 removed outlier: 3.930A pdb=" N SER I 115 " --> pdb=" O GLN I 111 " (cutoff:3.500A) Processing helix chain 'I' and resid 138 through 147 Processing helix chain 'I' and resid 155 through 164 Processing helix chain 'I' and resid 173 through 178 Processing helix chain 'I' and resid 186 through 201 Processing helix chain 'J' and resid 20 through 35 Processing helix chain 'J' and resid 38 through 62 removed outlier: 4.142A pdb=" N ILE J 42 " --> pdb=" O ASN J 38 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ARG J 62 " --> pdb=" O ASP J 58 " (cutoff:3.500A) Processing helix chain 'J' and resid 66 through 84 Processing helix chain 'J' and resid 93 through 99 removed outlier: 3.674A pdb=" N LEU J 99 " --> pdb=" O TYR J 95 " (cutoff:3.500A) Processing helix chain 'J' and resid 100 through 106 removed outlier: 3.961A pdb=" N PHE J 104 " --> pdb=" O LYS J 100 " (cutoff:3.500A) Processing helix chain 'J' and resid 108 through 116 removed outlier: 3.579A pdb=" N VAL J 113 " --> pdb=" O LEU J 109 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N TYR J 114 " --> pdb=" O GLN J 110 " (cutoff:3.500A) Processing helix chain 'J' and resid 121 through 131 Processing helix chain 'J' and resid 152 through 156 removed outlier: 3.524A pdb=" N HIS J 155 " --> pdb=" O SER J 152 " (cutoff:3.500A) Processing helix chain 'J' and resid 172 through 183 removed outlier: 3.725A pdb=" N GLY J 182 " --> pdb=" O ALA J 178 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N GLU J 183 " --> pdb=" O ALA J 179 " (cutoff:3.500A) Processing helix chain 'L' and resid 45 through 50 removed outlier: 4.141A pdb=" N ILE L 49 " --> pdb=" O PRO L 45 " (cutoff:3.500A) Processing helix chain 'N' and resid 30 through 43 Processing helix chain 'N' and resid 47 through 58 Processing helix chain 'N' and resid 62 through 67 Processing helix chain 'N' and resid 70 through 79 removed outlier: 3.630A pdb=" N ILE N 74 " --> pdb=" O LYS N 70 " (cutoff:3.500A) Processing helix chain 'N' and resid 85 through 105 Processing helix chain 'N' and resid 108 through 133 Processing helix chain 'N' and resid 143 through 151 removed outlier: 4.165A pdb=" N SER N 147 " --> pdb=" O SER N 143 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA N 148 " --> pdb=" O ALA N 144 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N ASN N 151 " --> pdb=" O SER N 147 " (cutoff:3.500A) Processing helix chain 'O' and resid 43 through 48 removed outlier: 3.715A pdb=" N LYS O 47 " --> pdb=" O THR O 43 " (cutoff:3.500A) Processing helix chain 'O' and resid 51 through 55 removed outlier: 3.985A pdb=" N GLU O 54 " --> pdb=" O ASP O 51 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N SER O 55 " --> pdb=" O ARG O 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 51 through 55' Processing helix chain 'O' and resid 56 through 75 removed outlier: 3.678A pdb=" N GLU O 73 " --> pdb=" O ALA O 69 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL O 74 " --> pdb=" O LYS O 70 " (cutoff:3.500A) Processing helix chain 'O' and resid 98 through 108 Processing helix chain 'V' and resid 56 through 63 removed outlier: 3.750A pdb=" N ARG V 60 " --> pdb=" O SER V 56 " (cutoff:3.500A) Processing helix chain 'V' and resid 65 through 76 Processing helix chain 'W' and resid 5 through 21 removed outlier: 3.697A pdb=" N ASP W 9 " --> pdb=" O SER W 5 " (cutoff:3.500A) Processing helix chain 'W' and resid 31 through 44 removed outlier: 3.552A pdb=" N HIS W 44 " --> pdb=" O VAL W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 84 through 94 removed outlier: 3.644A pdb=" N LYS W 88 " --> pdb=" O ALA W 84 " (cutoff:3.500A) Processing helix chain 'W' and resid 112 through 120 removed outlier: 3.853A pdb=" N ALA W 116 " --> pdb=" O ASP W 112 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 24 removed outlier: 3.888A pdb=" N TRP X 24 " --> pdb=" O ARG X 20 " (cutoff:3.500A) Processing helix chain 'X' and resid 26 through 35 Processing helix chain 'X' and resid 35 through 40 removed outlier: 3.542A pdb=" N LYS X 39 " --> pdb=" O GLY X 35 " (cutoff:3.500A) Processing helix chain 'X' and resid 92 through 97 Processing helix chain 'X' and resid 131 through 137 Processing helix chain 'Y' and resid 36 through 48 removed outlier: 3.514A pdb=" N GLU Y 46 " --> pdb=" O GLU Y 42 " (cutoff:3.500A) Processing helix chain 'Y' and resid 78 through 86 Processing helix chain 'Y' and resid 87 through 95 removed outlier: 3.667A pdb=" N LEU Y 91 " --> pdb=" O PRO Y 87 " (cutoff:3.500A) Processing helix chain 'Y' and resid 104 through 117 Processing helix chain 'Y' and resid 122 through 132 Processing helix chain 'a' and resid 46 through 57 removed outlier: 4.197A pdb=" N ARG a 51 " --> pdb=" O ALA a 47 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASP a 52 " --> pdb=" O ALA a 48 " (cutoff:3.500A) Processing helix chain 'a' and resid 76 through 80 Processing helix chain 'b' and resid 11 through 18 Processing helix chain 'e' and resid 32 through 45 removed outlier: 3.782A pdb=" N LYS e 36 " --> pdb=" O GLY e 32 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL e 45 " --> pdb=" O THR e 41 " (cutoff:3.500A) Processing helix chain 'D' and resid 6 through 29 Processing helix chain 'D' and resid 54 through 60 Processing helix chain 'D' and resid 64 through 78 removed outlier: 3.504A pdb=" N GLU D 68 " --> pdb=" O ARG D 64 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 112 Processing helix chain 'D' and resid 114 through 130 Processing helix chain 'F' and resid 32 through 38 Processing helix chain 'F' and resid 85 through 89 removed outlier: 3.524A pdb=" N CYS F 89 " --> pdb=" O LYS F 86 " (cutoff:3.500A) Processing helix chain 'F' and resid 90 through 100 Processing helix chain 'F' and resid 102 through 106 Processing helix chain 'F' and resid 108 through 126 Processing helix chain 'F' and resid 130 through 143 removed outlier: 3.669A pdb=" N GLY F 143 " --> pdb=" O ILE F 139 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 186 removed outlier: 3.580A pdb=" N THR F 178 " --> pdb=" O ILE F 174 " (cutoff:3.500A) Processing helix chain 'F' and resid 191 through 205 Processing helix chain 'F' and resid 210 through 225 Processing helix chain 'K' and resid 4 through 19 removed outlier: 3.527A pdb=" N ARG K 8 " --> pdb=" O PRO K 4 " (cutoff:3.500A) Processing helix chain 'K' and resid 38 through 52 Processing helix chain 'K' and resid 69 through 81 Processing helix chain 'M' and resid 21 through 31 Processing helix chain 'M' and resid 37 through 47 removed outlier: 3.666A pdb=" N ARG M 47 " --> pdb=" O LYS M 43 " (cutoff:3.500A) Processing helix chain 'M' and resid 62 through 74 Processing helix chain 'M' and resid 85 through 93 Processing helix chain 'M' and resid 123 through 133 removed outlier: 4.409A pdb=" N LEU M 127 " --> pdb=" O GLU M 123 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N LEU M 128 " --> pdb=" O ARG M 124 " (cutoff:3.500A) Processing helix chain 'P' and resid 21 through 26 Processing helix chain 'P' and resid 28 through 36 removed outlier: 4.093A pdb=" N ASP P 32 " --> pdb=" O MET P 28 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N PHE P 33 " --> pdb=" O PRO P 29 " (cutoff:3.500A) Processing helix chain 'P' and resid 38 through 47 removed outlier: 3.582A pdb=" N ARG P 42 " --> pdb=" O PRO P 38 " (cutoff:3.500A) Processing helix chain 'P' and resid 54 through 66 removed outlier: 4.076A pdb=" N LYS P 58 " --> pdb=" O ALA P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 86 through 90 removed outlier: 4.164A pdb=" N ILE P 90 " --> pdb=" O PRO P 87 " (cutoff:3.500A) Processing helix chain 'P' and resid 116 through 120 removed outlier: 3.577A pdb=" N PHE P 119 " --> pdb=" O LEU P 116 " (cutoff:3.500A) Processing helix chain 'Q' and resid 44 through 56 removed outlier: 3.832A pdb=" N VAL Q 48 " --> pdb=" O LEU Q 44 " (cutoff:3.500A) Proline residue: Q 51 - end of helix Processing helix chain 'Q' and resid 57 through 60 Processing helix chain 'Q' and resid 74 through 96 removed outlier: 3.533A pdb=" N VAL Q 90 " --> pdb=" O ALA Q 86 " (cutoff:3.500A) Processing helix chain 'Q' and resid 98 through 111 removed outlier: 3.696A pdb=" N LYS Q 102 " --> pdb=" O ASP Q 98 " (cutoff:3.500A) Processing helix chain 'R' and resid 6 through 20 Processing helix chain 'R' and resid 27 through 38 removed outlier: 3.860A pdb=" N ASN R 31 " --> pdb=" O ASP R 27 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 63 removed outlier: 3.741A pdb=" N LYS R 63 " --> pdb=" O LYS R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 80 removed outlier: 3.560A pdb=" N ARG R 80 " --> pdb=" O GLU R 76 " (cutoff:3.500A) Processing helix chain 'R' and resid 103 through 113 Processing helix chain 'S' and resid 27 through 32 removed outlier: 3.863A pdb=" N TYR S 30 " --> pdb=" O ASN S 27 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ALA S 31 " --> pdb=" O VAL S 28 " (cutoff:3.500A) Processing helix chain 'S' and resid 40 through 51 Processing helix chain 'S' and resid 62 through 75 Processing helix chain 'S' and resid 101 through 103 No H-bonds generated for 'chain 'S' and resid 101 through 103' Processing helix chain 'S' and resid 104 through 120 Processing helix chain 'S' and resid 121 through 130 Processing helix chain 'T' and resid 11 through 26 Processing helix chain 'T' and resid 53 through 68 Processing helix chain 'T' and resid 72 through 80 Processing helix chain 'T' and resid 97 through 112 removed outlier: 3.820A pdb=" N ASN T 101 " --> pdb=" O SER T 97 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ARG T 102 " --> pdb=" O GLY T 98 " (cutoff:3.500A) Processing helix chain 'T' and resid 125 through 144 Processing helix chain 'U' and resid 30 through 48 Processing helix chain 'U' and resid 96 through 104 removed outlier: 3.902A pdb=" N VAL U 100 " --> pdb=" O PRO U 96 " (cutoff:3.500A) Processing helix chain 'Z' and resid 44 through 53 Processing helix chain 'Z' and resid 62 through 68 Processing helix chain 'Z' and resid 72 through 84 removed outlier: 3.713A pdb=" N ARG Z 77 " --> pdb=" O GLY Z 73 " (cutoff:3.500A) Processing helix chain 'd' and resid 14 through 19 removed outlier: 3.772A pdb=" N ARG d 19 " --> pdb=" O GLY d 15 " (cutoff:3.500A) Processing helix chain 'd' and resid 32 through 36 Processing helix chain 'd' and resid 40 through 47 Processing helix chain 'h' and resid 2 through 25 Processing helix chain 'i' and resid 96 through 107 Processing helix chain 'j' and resid 50 through 63 removed outlier: 3.991A pdb=" N ILE j 54 " --> pdb=" O ASP j 50 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 95 Processing sheet with id= A, first strand: chain 'A' and resid 37 through 41 removed outlier: 4.783A pdb=" N LYS A 39 " --> pdb=" O VAL A 47 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL A 47 " --> pdb=" O LYS A 39 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N VAL A 45 " --> pdb=" O ARG A 41 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 96 through 99 removed outlier: 6.789A pdb=" N VAL A 73 " --> pdb=" O THR A 96 " (cutoff:3.500A) removed outlier: 8.165A pdb=" N ILE A 98 " --> pdb=" O VAL A 73 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N ALA A 75 " --> pdb=" O ILE A 98 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N VAL A 121 " --> pdb=" O ILE A 144 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N LEU A 146 " --> pdb=" O VAL A 121 " (cutoff:3.500A) removed outlier: 7.611A pdb=" N VAL A 123 " --> pdb=" O LEU A 146 " (cutoff:3.500A) removed outlier: 8.150A pdb=" N ASP A 148 " --> pdb=" O VAL A 123 " (cutoff:3.500A) removed outlier: 7.323A pdb=" N ILE A 160 " --> pdb=" O VAL A 143 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N ALA A 145 " --> pdb=" O ILE A 160 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N CYS A 162 " --> pdb=" O ALA A 145 " (cutoff:3.500A) removed outlier: 5.649A pdb=" N THR A 147 " --> pdb=" O CYS A 162 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 44 through 49 removed outlier: 3.685A pdb=" N GLY B 44 " --> pdb=" O ILE B 32 " (cutoff:3.500A) removed outlier: 8.834A pdb=" N LEU B 96 " --> pdb=" O TRP B 29 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N ASP B 31 " --> pdb=" O LEU B 96 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N THR B 98 " --> pdb=" O ASP B 31 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N LYS B 33 " --> pdb=" O THR B 98 " (cutoff:3.500A) removed outlier: 8.971A pdb=" N PHE B 100 " --> pdb=" O LYS B 33 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N ASN B 95 " --> pdb=" O VAL B 91 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N VAL B 91 " --> pdb=" O ASN B 95 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N LEU B 97 " --> pdb=" O ASP B 89 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LYS B 85 " --> pdb=" O HIS B 101 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N MET B 103 " --> pdb=" O LYS B 83 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N LYS B 83 " --> pdb=" O MET B 103 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 120 through 128 Processing sheet with id= E, first strand: chain 'C' and resid 82 through 94 removed outlier: 6.780A pdb=" N VAL C 106 " --> pdb=" O MET C 86 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ILE C 88 " --> pdb=" O LYS C 104 " (cutoff:3.500A) removed outlier: 5.805A pdb=" N LYS C 104 " --> pdb=" O ILE C 88 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ARG C 102 " --> pdb=" O PRO C 90 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLN C 92 " --> pdb=" O ARG C 100 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N ARG C 100 " --> pdb=" O GLN C 92 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA C 123 " --> pdb=" O PHE C 103 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'C' and resid 146 through 147 removed outlier: 3.716A pdb=" N SER C 158 " --> pdb=" O GLY C 147 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'C' and resid 163 through 164 Processing sheet with id= H, first strand: chain 'E' and resid 70 through 72 removed outlier: 4.161A pdb=" N ASN E 98 " --> pdb=" O ILE E 114 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'E' and resid 102 through 103 removed outlier: 4.483A pdb=" N VAL E 102 " --> pdb=" O ALA E 110 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA E 110 " --> pdb=" O VAL E 102 " (cutoff:3.500A) No H-bonds generated for sheet with id= I Processing sheet with id= J, first strand: chain 'E' and resid 146 through 148 removed outlier: 6.879A pdb=" N THR E 159 " --> pdb=" O PHE E 172 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N PHE E 172 " --> pdb=" O THR E 159 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N LYS E 161 " --> pdb=" O THR E 170 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'E' and resid 192 through 193 Processing sheet with id= L, first strand: chain 'E' and resid 197 through 198 removed outlier: 3.676A pdb=" N HIS E 197 " --> pdb=" O HIS E 209 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'E' and resid 229 through 230 Processing sheet with id= N, first strand: chain 'G' and resid 12 through 17 removed outlier: 6.924A pdb=" N LYS G 2 " --> pdb=" O LEU G 109 " (cutoff:3.500A) removed outlier: 7.483A pdb=" N LEU G 111 " --> pdb=" O LYS G 2 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ASN G 4 " --> pdb=" O LEU G 111 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ILE G 113 " --> pdb=" O ASN G 4 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N SER G 6 " --> pdb=" O ILE G 113 " (cutoff:3.500A) removed outlier: 8.130A pdb=" N LYS G 115 " --> pdb=" O SER G 6 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N LEU G 106 " --> pdb=" O ASP G 57 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N ASP G 57 " --> pdb=" O LEU G 106 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N VAL G 108 " --> pdb=" O GLY G 55 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N GLY G 55 " --> pdb=" O VAL G 108 " (cutoff:3.500A) removed outlier: 4.725A pdb=" N ALA G 110 " --> pdb=" O ALA G 53 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N VAL G 49 " --> pdb=" O THR G 114 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'G' and resid 72 through 77 Processing sheet with id= P, first strand: chain 'G' and resid 160 through 163 Processing sheet with id= Q, first strand: chain 'H' and resid 45 through 50 removed outlier: 3.805A pdb=" N SER H 45 " --> pdb=" O PHE H 61 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N LYS H 56 " --> pdb=" O HIS H 89 " (cutoff:3.500A) removed outlier: 7.941A pdb=" N ILE H 91 " --> pdb=" O LYS H 56 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N LEU H 58 " --> pdb=" O ILE H 91 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N LEU H 93 " --> pdb=" O LEU H 58 " (cutoff:3.500A) removed outlier: 5.665A pdb=" N VAL H 60 " --> pdb=" O LEU H 93 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'H' and resid 180 through 184 removed outlier: 4.137A pdb=" N GLN H 180 " --> pdb=" O LYS H 148 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ASN H 147 " --> pdb=" O LEU H 143 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LEU H 143 " --> pdb=" O ASN H 147 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N GLY H 137 " --> pdb=" O LEU H 153 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LYS H 138 " --> pdb=" O ASP W 54 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N GLN W 64 " --> pdb=" O GLY W 48 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N PHE W 50 " --> pdb=" O VAL W 62 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N VAL W 62 " --> pdb=" O PHE W 50 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N TYR W 52 " --> pdb=" O LYS W 60 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LYS W 60 " --> pdb=" O TYR W 52 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'I' and resid 3 through 4 removed outlier: 3.768A pdb=" N ILE I 3 " --> pdb=" O GLY I 30 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'I' and resid 44 through 48 removed outlier: 3.636A pdb=" N HIS I 44 " --> pdb=" O ARG I 56 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ARG I 56 " --> pdb=" O HIS I 44 " (cutoff:3.500A) removed outlier: 5.032A pdb=" N ASN I 52 " --> pdb=" O THR I 48 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'I' and resid 62 through 63 removed outlier: 6.572A pdb=" N VAL I 81 " --> pdb=" O GLN I 103 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N GLN I 103 " --> pdb=" O VAL I 81 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'I' and resid 66 through 67 Processing sheet with id= W, first strand: chain 'L' and resid 70 through 71 removed outlier: 8.299A pdb=" N GLY L 126 " --> pdb=" O LYS L 141 " (cutoff:3.500A) removed outlier: 9.031A pdb=" N LYS L 141 " --> pdb=" O GLY L 126 " (cutoff:3.500A) removed outlier: 10.308A pdb=" N CYS L 128 " --> pdb=" O VAL L 139 " (cutoff:3.500A) removed outlier: 10.803A pdb=" N VAL L 139 " --> pdb=" O CYS L 128 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N PHE L 137 " --> pdb=" O PRO L 130 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'L' and resid 74 through 77 removed outlier: 3.815A pdb=" N THR L 74 " --> pdb=" O ARG L 87 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N VAL L 85 " --> pdb=" O VAL L 76 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'L' and resid 90 through 94 Processing sheet with id= Z, first strand: chain 'O' and resid 14 through 16 removed outlier: 7.645A pdb=" N VAL O 79 " --> pdb=" O ARG O 114 " (cutoff:3.500A) removed outlier: 8.657A pdb=" N GLU O 116 " --> pdb=" O VAL O 79 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N ILE O 81 " --> pdb=" O GLU O 116 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'O' and resid 20 through 21 removed outlier: 3.525A pdb=" N PHE O 20 " --> pdb=" O PHE O 27 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'V' and resid 32 through 37 Processing sheet with id= AC, first strand: chain 'W' and resid 73 through 74 removed outlier: 6.169A pdb=" N ILE W 103 " --> pdb=" O LEU W 126 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'X' and resid 49 through 57 removed outlier: 5.547A pdb=" N VAL X 53 " --> pdb=" O GLN X 75 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N GLN X 75 " --> pdb=" O VAL X 53 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N PHE X 122 " --> pdb=" O THR X 84 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N LEU X 103 " --> pdb=" O VAL X 125 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N VAL X 127 " --> pdb=" O GLU X 101 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N GLU X 101 " --> pdb=" O VAL X 127 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'Y' and resid 7 through 15 removed outlier: 5.866A pdb=" N ILE Y 7 " --> pdb=" O LEU Y 28 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N LEU Y 28 " --> pdb=" O ILE Y 7 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N THR Y 9 " --> pdb=" O ASP Y 26 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ASP Y 26 " --> pdb=" O THR Y 9 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N LYS Y 11 " --> pdb=" O VAL Y 24 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N VAL Y 24 " --> pdb=" O LYS Y 11 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'Y' and resid 7 through 15 removed outlier: 5.866A pdb=" N ILE Y 7 " --> pdb=" O LEU Y 28 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N LEU Y 28 " --> pdb=" O ILE Y 7 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N THR Y 9 " --> pdb=" O ASP Y 26 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N ASP Y 26 " --> pdb=" O THR Y 9 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N LYS Y 11 " --> pdb=" O VAL Y 24 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N VAL Y 24 " --> pdb=" O LYS Y 11 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'a' and resid 20 through 22 Processing sheet with id= AH, first strand: chain 'a' and resid 37 through 43 removed outlier: 3.558A pdb=" N ARG a 42 " --> pdb=" O THR a 67 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'b' and resid 32 through 36 Processing sheet with id= AJ, first strand: chain 'b' and resid 64 through 65 removed outlier: 3.606A pdb=" N LYS b 72 " --> pdb=" O THR b 65 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'D' and resid 34 through 41 removed outlier: 3.559A pdb=" N GLY D 36 " --> pdb=" O ARG D 51 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N THR D 46 " --> pdb=" O ALA D 85 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N TYR D 87 " --> pdb=" O THR D 46 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N ILE D 48 " --> pdb=" O TYR D 87 " (cutoff:3.500A) removed outlier: 7.573A pdb=" N GLU D 89 " --> pdb=" O ILE D 48 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N ILE D 50 " --> pdb=" O GLU D 89 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'D' and resid 151 through 155 Processing sheet with id= AM, first strand: chain 'D' and resid 206 through 208 removed outlier: 3.620A pdb=" N THR D 207 " --> pdb=" O THR R 40 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'D' and resid 223 through 224 removed outlier: 6.966A pdb=" N SER g 185 " --> pdb=" O GLU g 196 " (cutoff:3.500A) removed outlier: 5.156A pdb=" N ASP g 198 " --> pdb=" O VAL g 183 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VAL g 183 " --> pdb=" O ASP g 198 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N THR g 173 " --> pdb=" O ALA g 158 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'F' and resid 146 through 150 removed outlier: 3.501A pdb=" N THR F 149 " --> pdb=" O GLN F 160 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLN F 160 " --> pdb=" O THR F 149 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'K' and resid 20 through 24 Processing sheet with id= AQ, first strand: chain 'M' and resid 34 through 36 removed outlier: 3.502A pdb=" N LEU M 52 " --> pdb=" O VAL M 114 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N ALA M 53 " --> pdb=" O ILE M 80 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'P' and resid 76 through 78 Processing sheet with id= AS, first strand: chain 'Q' and resid 7 through 9 Processing sheet with id= AT, first strand: chain 'Q' and resid 7 through 9 removed outlier: 6.670A pdb=" N LYS Q 30 " --> pdb=" O VAL Q 67 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N VAL Q 69 " --> pdb=" O LYS Q 30 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'R' and resid 101 through 102 Processing sheet with id= AV, first strand: chain 'S' and resid 88 through 89 Processing sheet with id= AW, first strand: chain 'T' and resid 82 through 83 removed outlier: 3.702A pdb=" N VAL T 94 " --> pdb=" O GLY T 82 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'T' and resid 114 through 117 removed outlier: 3.595A pdb=" N SER T 117 " --> pdb=" O GLY T 121 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLY T 121 " --> pdb=" O SER T 117 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'U' and resid 51 through 57 removed outlier: 5.519A pdb=" N LYS U 52 " --> pdb=" O GLU U 94 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N GLU U 94 " --> pdb=" O LYS U 52 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N GLY U 54 " --> pdb=" O ASP U 92 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ASP U 92 " --> pdb=" O GLY U 54 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'U' and resid 62 through 68 Processing sheet with id= BA, first strand: chain 'Z' and resid 60 through 61 removed outlier: 6.666A pdb=" N ILE Z 100 " --> pdb=" O VAL Z 92 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'c' and resid 39 through 44 removed outlier: 4.174A pdb=" N VAL c 25 " --> pdb=" O THR c 19 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ARG c 29 " --> pdb=" O VAL c 15 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N VAL c 15 " --> pdb=" O ARG c 29 " (cutoff:3.500A) removed outlier: 7.876A pdb=" N GLU c 31 " --> pdb=" O ILE c 13 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N ILE c 13 " --> pdb=" O GLU c 31 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'd' and resid 30 through 31 removed outlier: 3.574A pdb=" N ILE d 38 " --> pdb=" O ILE d 31 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'f' and resid 106 through 108 Processing sheet with id= BE, first strand: chain 'f' and resid 131 through 133 removed outlier: 3.657A pdb=" N TYR f 138 " --> pdb=" O ALA f 131 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ARG f 136 " --> pdb=" O HIS f 133 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'g' and resid 6 through 14 removed outlier: 6.596A pdb=" N VAL g 319 " --> pdb=" O ARG g 11 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N THR g 13 " --> pdb=" O ILE g 317 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N ILE g 317 " --> pdb=" O THR g 13 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ARG g 318 " --> pdb=" O ALA g 310 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA g 310 " --> pdb=" O ARG g 318 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N SER g 298 " --> pdb=" O GLY g 311 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain 'g' and resid 21 through 26 removed outlier: 6.535A pdb=" N LEU g 43 " --> pdb=" O SER g 61 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N SER g 61 " --> pdb=" O LEU g 43 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N SER g 45 " --> pdb=" O VAL g 59 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG g 47 " --> pdb=" O VAL g 57 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL g 57 " --> pdb=" O ARG g 47 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'g' and resid 69 through 74 removed outlier: 4.461A pdb=" N ASP g 71 " --> pdb=" O ALA g 84 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N LEU g 90 " --> pdb=" O ARG g 103 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N ARG g 103 " --> pdb=" O LEU g 90 " (cutoff:3.500A) removed outlier: 6.604A pdb=" N LEU g 92 " --> pdb=" O GLU g 101 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASN g 99 " --> pdb=" O ASN g 94 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'g' and resid 111 through 115 removed outlier: 3.508A pdb=" N SER g 127 " --> pdb=" O THR g 131 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N THR g 131 " --> pdb=" O SER g 127 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N ILE g 132 " --> pdb=" O VAL g 144 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N VAL g 144 " --> pdb=" O ILE g 132 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N VAL g 134 " --> pdb=" O ALA g 142 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'g' and resid 209 through 210 removed outlier: 6.171A pdb=" N ILE g 227 " --> pdb=" O ASN g 240 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N ASN g 240 " --> pdb=" O ILE g 227 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N VAL g 229 " --> pdb=" O PHE g 238 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'g' and resid 247 through 252 removed outlier: 6.647A pdb=" N ALA g 262 " --> pdb=" O PHE g 248 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N LEU g 250 " --> pdb=" O THR g 260 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR g 260 " --> pdb=" O LEU g 250 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N PHE g 252 " --> pdb=" O TRP g 258 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N TRP g 258 " --> pdb=" O PHE g 252 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ASP g 279 " --> pdb=" O ILE g 269 " (cutoff:3.500A) removed outlier: 8.027A pdb=" N ASP g 271 " --> pdb=" O LEU g 277 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N LEU g 277 " --> pdb=" O ASP g 271 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'i' and resid 33 through 43 removed outlier: 3.507A pdb=" N THR i 39 " --> pdb=" O GLU i 48 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N GLU i 48 " --> pdb=" O THR i 39 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N MET i 41 " --> pdb=" O ARG i 46 " (cutoff:3.500A) removed outlier: 8.370A pdb=" N ARG i 46 " --> pdb=" O MET i 41 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N CYS i 89 " --> pdb=" O MET i 58 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LEU i 78 " --> pdb=" O VAL i 92 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N LYS i 94 " --> pdb=" O ILE i 76 " (cutoff:3.500A) removed outlier: 7.558A pdb=" N ILE i 76 " --> pdb=" O LYS i 94 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'j' and resid 66 through 71 removed outlier: 3.693A pdb=" N ASP j 71 " --> pdb=" O GLY j 75 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLY j 75 " --> pdb=" O ASP j 71 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N LYS j 37 " --> pdb=" O ARG j 33 " (cutoff:3.500A) 1458 hydrogen bonds defined for protein. 4173 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1082 hydrogen bonds 1800 hydrogen bond angles 0 basepair planarities 444 basepair parallelities 883 stacking parallelities Total time for adding SS restraints: 60.48 Time building geometry restraints manager: 35.12 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 12102 1.33 - 1.45: 30394 1.45 - 1.57: 36603 1.57 - 1.70: 3547 1.70 - 1.82: 137 Bond restraints: 82783 Sorted by residual: bond pdb=" CA PRO a 97 " pdb=" C PRO a 97 " ideal model delta sigma weight residual 1.517 1.566 -0.049 9.30e-03 1.16e+04 2.72e+01 bond pdb=" CA GLU i 30 " pdb=" C GLU i 30 " ideal model delta sigma weight residual 1.519 1.541 -0.023 5.30e-03 3.56e+04 1.83e+01 bond pdb=" CA VAL R 85 " pdb=" C VAL R 85 " ideal model delta sigma weight residual 1.524 1.564 -0.039 1.05e-02 9.07e+03 1.41e+01 bond pdb=" CA ILE B 189 " pdb=" CB ILE B 189 " ideal model delta sigma weight residual 1.539 1.559 -0.020 5.40e-03 3.43e+04 1.34e+01 bond pdb=" CA ARG X 19 " pdb=" C ARG X 19 " ideal model delta sigma weight residual 1.523 1.476 0.047 1.30e-02 5.92e+03 1.33e+01 ... (remaining 82778 not shown) Histogram of bond angle deviations from ideal: 98.86 - 105.99: 10218 105.99 - 113.13: 44400 113.13 - 120.27: 33389 120.27 - 127.41: 28884 127.41 - 134.55: 3468 Bond angle restraints: 120359 Sorted by residual: angle pdb=" C SER X 41 " pdb=" N PRO X 42 " pdb=" CA PRO X 42 " ideal model delta sigma weight residual 119.84 131.12 -11.28 1.25e+00 6.40e-01 8.14e+01 angle pdb=" N PRO a 97 " pdb=" CA PRO a 97 " pdb=" C PRO a 97 " ideal model delta sigma weight residual 110.70 121.58 -10.88 1.22e+00 6.72e-01 7.96e+01 angle pdb=" N TYR I 183 " pdb=" CA TYR I 183 " pdb=" C TYR I 183 " ideal model delta sigma weight residual 108.02 123.39 -15.37 1.75e+00 3.27e-01 7.71e+01 angle pdb=" O3' A 2 828 " pdb=" C3' A 2 828 " pdb=" C2' A 2 828 " ideal model delta sigma weight residual 109.50 122.39 -12.89 1.50e+00 4.44e-01 7.38e+01 angle pdb=" C THR N 46 " pdb=" N PRO N 47 " pdb=" CA PRO N 47 " ideal model delta sigma weight residual 119.84 130.51 -10.67 1.25e+00 6.40e-01 7.29e+01 ... (remaining 120354 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.97: 45674 35.97 - 71.95: 5992 71.95 - 107.92: 619 107.92 - 143.89: 25 143.89 - 179.86: 75 Dihedral angle restraints: 52385 sinusoidal: 37865 harmonic: 14520 Sorted by residual: dihedral pdb=" C5' G 21534 " pdb=" C4' G 21534 " pdb=" C3' G 21534 " pdb=" O3' G 21534 " ideal model delta sinusoidal sigma weight residual 147.00 69.90 77.10 1 8.00e+00 1.56e-02 1.17e+02 dihedral pdb=" C5' A 2 828 " pdb=" C4' A 2 828 " pdb=" C3' A 2 828 " pdb=" O3' A 2 828 " ideal model delta sinusoidal sigma weight residual 147.00 72.91 74.09 1 8.00e+00 1.56e-02 1.09e+02 dihedral pdb=" C5' C 21613 " pdb=" C4' C 21613 " pdb=" C3' C 21613 " pdb=" O3' C 21613 " ideal model delta sinusoidal sigma weight residual 147.00 75.47 71.53 1 8.00e+00 1.56e-02 1.02e+02 ... (remaining 52382 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.187: 13333 0.187 - 0.374: 1602 0.374 - 0.561: 50 0.561 - 0.748: 13 0.748 - 0.935: 3 Chirality restraints: 15001 Sorted by residual: chirality pdb=" CA TYR I 183 " pdb=" N TYR I 183 " pdb=" C TYR I 183 " pdb=" CB TYR I 183 " both_signs ideal model delta sigma weight residual False 2.51 1.58 0.94 2.00e-01 2.50e+01 2.19e+01 chirality pdb=" C3' G 2 912 " pdb=" C4' G 2 912 " pdb=" O3' G 2 912 " pdb=" C2' G 2 912 " both_signs ideal model delta sigma weight residual False -2.74 -1.93 -0.81 2.00e-01 2.50e+01 1.66e+01 chirality pdb=" CA TYR N 128 " pdb=" N TYR N 128 " pdb=" C TYR N 128 " pdb=" CB TYR N 128 " both_signs ideal model delta sigma weight residual False 2.51 1.71 0.80 2.00e-01 2.50e+01 1.62e+01 ... (remaining 14998 not shown) Planarity restraints: 8739 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN X 63 " 0.080 5.00e-02 4.00e+02 1.21e-01 2.34e+01 pdb=" N PRO X 64 " -0.209 5.00e-02 4.00e+02 pdb=" CA PRO X 64 " 0.069 5.00e-02 4.00e+02 pdb=" CD PRO X 64 " 0.059 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C1' C 21622 " -0.005 2.00e-02 2.50e+03 3.16e-02 2.25e+01 pdb=" N1 C 21622 " 0.002 2.00e-02 2.50e+03 pdb=" C2 C 21622 " -0.003 2.00e-02 2.50e+03 pdb=" O2 C 21622 " -0.034 2.00e-02 2.50e+03 pdb=" N3 C 21622 " 0.079 2.00e-02 2.50e+03 pdb=" C4 C 21622 " -0.009 2.00e-02 2.50e+03 pdb=" N4 C 21622 " -0.038 2.00e-02 2.50e+03 pdb=" C5 C 21622 " 0.004 2.00e-02 2.50e+03 pdb=" C6 C 21622 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C MET P 28 " -0.079 5.00e-02 4.00e+02 1.18e-01 2.24e+01 pdb=" N PRO P 29 " 0.204 5.00e-02 4.00e+02 pdb=" CA PRO P 29 " -0.067 5.00e-02 4.00e+02 pdb=" CD PRO P 29 " -0.058 5.00e-02 4.00e+02 ... (remaining 8736 not shown) Histogram of nonbonded interaction distances: 1.75 - 2.38: 73 2.38 - 3.01: 37029 3.01 - 3.64: 133335 3.64 - 4.27: 206518 4.27 - 4.90: 299628 Nonbonded interactions: 676583 Sorted by model distance: nonbonded pdb=" OP1 A 2 618 " pdb="MG MG 21825 " model vdw 1.747 2.170 nonbonded pdb=" N1 A 2 991 " pdb=" O4 U 21011 " model vdw 1.777 2.496 nonbonded pdb=" OP2 C 2 49 " pdb="MG MG 21807 " model vdw 1.840 2.170 nonbonded pdb=" OP2 A 2 400 " pdb="MG MG 21814 " model vdw 1.845 2.170 nonbonded pdb=" OP2 U 21268 " pdb="MG MG 21862 " model vdw 1.882 2.170 ... (remaining 676578 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.200 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 9.070 Check model and map are aligned: 0.900 Set scattering table: 0.560 Process input model: 223.030 Find NCS groups from input model: 1.770 Set up NCS constraints: 0.210 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.430 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 239.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8500 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.065 82783 Z= 0.456 Angle : 1.358 15.370 120359 Z= 0.901 Chirality : 0.109 0.935 15001 Planarity : 0.006 0.121 8739 Dihedral : 26.047 179.864 43015 Min Nonbonded Distance : 1.747 Molprobity Statistics. All-atom Clashscore : 9.35 Ramachandran Plot: Outliers : 4.62 % Allowed : 12.16 % Favored : 83.22 % Rotamer: Outliers : 13.53 % Allowed : 15.43 % Favored : 71.04 % Cbeta Deviations : 0.92 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.33 (0.11), residues: 4959 helix: 1.18 (0.12), residues: 1508 sheet: -1.91 (0.16), residues: 860 loop : -3.28 (0.10), residues: 2591 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP g 20 HIS 0.012 0.002 HIS A 23 PHE 0.024 0.002 PHE E 226 TYR 0.049 0.003 TYR I 183 ARG 0.022 0.001 ARG A 84 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2167 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 579 poor density : 1588 time to evaluate : 4.598 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 2 SER cc_start: 0.7266 (p) cc_final: 0.7046 (t) REVERT: A 6 THR cc_start: 0.8831 (OUTLIER) cc_final: 0.8367 (t) REVERT: A 8 ASP cc_start: 0.8129 (OUTLIER) cc_final: 0.7696 (p0) REVERT: A 21 ARG cc_start: 0.9066 (OUTLIER) cc_final: 0.8598 (mtm110) REVERT: A 33 GLN cc_start: 0.8750 (OUTLIER) cc_final: 0.7906 (mt0) REVERT: A 36 TYR cc_start: 0.8474 (m-80) cc_final: 0.8020 (m-10) REVERT: A 38 TYR cc_start: 0.8281 (t80) cc_final: 0.7208 (t80) REVERT: A 49 ASN cc_start: 0.9357 (t0) cc_final: 0.9052 (t0) REVERT: A 55 GLU cc_start: 0.9442 (mt-10) cc_final: 0.9055 (tt0) REVERT: A 71 GLU cc_start: 0.8595 (tt0) cc_final: 0.8295 (tm-30) REVERT: A 72 ASP cc_start: 0.9030 (t0) cc_final: 0.8552 (m-30) REVERT: A 73 VAL cc_start: 0.9530 (t) cc_final: 0.9307 (p) REVERT: A 116 LYS cc_start: 0.8935 (mmtt) cc_final: 0.8705 (mmtm) REVERT: A 125 ASP cc_start: 0.8526 (m-30) cc_final: 0.8212 (t0) REVERT: A 129 ASP cc_start: 0.9114 (m-30) cc_final: 0.8770 (m-30) REVERT: A 157 ASP cc_start: 0.9078 (m-30) cc_final: 0.8843 (m-30) REVERT: A 195 TRP cc_start: 0.8717 (m100) cc_final: 0.8473 (m100) REVERT: B 22 ASP cc_start: 0.7076 (OUTLIER) cc_final: 0.6343 (t0) REVERT: B 28 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7491 (mm-30) REVERT: B 47 LEU cc_start: 0.8605 (OUTLIER) cc_final: 0.8063 (pt) REVERT: B 67 GLU cc_start: 0.9016 (tt0) cc_final: 0.8374 (tp30) REVERT: B 68 VAL cc_start: 0.8842 (OUTLIER) cc_final: 0.8232 (p) REVERT: B 79 HIS cc_start: 0.8866 (m-70) cc_final: 0.8550 (m-70) REVERT: B 81 PHE cc_start: 0.8132 (t80) cc_final: 0.7751 (t80) REVERT: B 138 PHE cc_start: 0.8571 (OUTLIER) cc_final: 0.8290 (m-10) REVERT: B 228 LEU cc_start: 0.8376 (OUTLIER) cc_final: 0.7937 (mp) REVERT: C 69 LYS cc_start: 0.8006 (mttt) cc_final: 0.7488 (mmtt) REVERT: C 71 PHE cc_start: 0.8864 (t80) cc_final: 0.8624 (t80) REVERT: C 84 GLU cc_start: 0.8212 (mm-30) cc_final: 0.7873 (mp0) REVERT: C 94 GLN cc_start: 0.8889 (OUTLIER) cc_final: 0.8261 (tp40) REVERT: C 96 ARG cc_start: 0.8303 (ptp90) cc_final: 0.7695 (ttm-80) REVERT: C 109 VAL cc_start: 0.9308 (OUTLIER) cc_final: 0.9100 (t) REVERT: C 113 ASN cc_start: 0.9321 (m-40) cc_final: 0.8902 (t0) REVERT: C 124 LYS cc_start: 0.8880 (pttt) cc_final: 0.8577 (tptp) REVERT: C 142 ILE cc_start: 0.9447 (OUTLIER) cc_final: 0.9166 (pt) REVERT: C 149 TRP cc_start: 0.7937 (OUTLIER) cc_final: 0.5274 (p90) REVERT: C 157 HIS cc_start: 0.8541 (m90) cc_final: 0.8150 (m90) REVERT: C 186 SER cc_start: 0.9057 (p) cc_final: 0.8674 (t) REVERT: C 220 PHE cc_start: 0.9312 (t80) cc_final: 0.9024 (t80) REVERT: C 225 ASN cc_start: 0.9089 (t0) cc_final: 0.8845 (t0) REVERT: C 235 TRP cc_start: 0.8995 (OUTLIER) cc_final: 0.8655 (m100) REVERT: C 245 MET cc_start: 0.9103 (mmm) cc_final: 0.8836 (mmt) REVERT: E 10 LYS cc_start: 0.9005 (OUTLIER) cc_final: 0.8418 (mttm) REVERT: E 23 LEU cc_start: 0.8172 (OUTLIER) cc_final: 0.7875 (mm) REVERT: E 27 TYR cc_start: 0.9443 (m-80) cc_final: 0.9178 (m-80) REVERT: E 37 LYS cc_start: 0.8893 (OUTLIER) cc_final: 0.8441 (mtpp) REVERT: E 67 GLN cc_start: 0.8971 (mt0) cc_final: 0.8716 (mt0) REVERT: E 93 GLU cc_start: 0.9312 (mm-30) cc_final: 0.8471 (mm-30) REVERT: E 96 ASN cc_start: 0.8874 (m110) cc_final: 0.8223 (t0) REVERT: E 103 TYR cc_start: 0.9089 (m-80) cc_final: 0.8549 (m-80) REVERT: E 115 THR cc_start: 0.8989 (p) cc_final: 0.8358 (t) REVERT: E 116 ASP cc_start: 0.7937 (m-30) cc_final: 0.7677 (m-30) REVERT: E 126 VAL cc_start: 0.9669 (OUTLIER) cc_final: 0.9344 (p) REVERT: E 142 HIS cc_start: 0.8380 (OUTLIER) cc_final: 0.7908 (t-90) REVERT: E 151 ASP cc_start: 0.8954 (t0) cc_final: 0.8589 (t0) REVERT: E 155 LYS cc_start: 0.9178 (mttt) cc_final: 0.8848 (mmtm) REVERT: E 158 ASP cc_start: 0.9098 (m-30) cc_final: 0.8662 (m-30) REVERT: E 171 ASP cc_start: 0.8848 (m-30) cc_final: 0.8529 (m-30) REVERT: E 182 TYR cc_start: 0.9357 (t80) cc_final: 0.9154 (t80) REVERT: E 192 VAL cc_start: 0.9310 (OUTLIER) cc_final: 0.9080 (p) REVERT: E 198 ARG cc_start: 0.8802 (OUTLIER) cc_final: 0.7864 (ttp-170) REVERT: E 216 ASN cc_start: 0.8720 (t0) cc_final: 0.8336 (t0) REVERT: E 230 GLU cc_start: 0.9016 (mt-10) cc_final: 0.8766 (mm-30) REVERT: E 246 LEU cc_start: 0.9050 (mt) cc_final: 0.8461 (mt) REVERT: E 251 GLU cc_start: 0.9197 (tp30) cc_final: 0.8928 (mm-30) REVERT: G 1 MET cc_start: 0.8774 (mmm) cc_final: 0.7946 (ptp) REVERT: G 10 ASN cc_start: 0.7401 (m-40) cc_final: 0.6594 (t0) REVERT: G 12 THR cc_start: 0.8057 (OUTLIER) cc_final: 0.7509 (m) REVERT: G 17 GLU cc_start: 0.9003 (mt-10) cc_final: 0.8622 (tp30) REVERT: G 31 ARG cc_start: 0.8687 (ttm110) cc_final: 0.8345 (ttp80) REVERT: G 43 ASP cc_start: 0.8787 (m-30) cc_final: 0.8581 (m-30) REVERT: G 56 ASN cc_start: 0.8322 (OUTLIER) cc_final: 0.7590 (t0) REVERT: G 105 ASP cc_start: 0.7361 (m-30) cc_final: 0.6518 (t70) REVERT: G 112 ILE cc_start: 0.8875 (OUTLIER) cc_final: 0.8287 (tp) REVERT: G 119 GLN cc_start: 0.8326 (mp10) cc_final: 0.7958 (mp10) REVERT: G 121 ILE cc_start: 0.8443 (OUTLIER) cc_final: 0.7863 (mt) REVERT: G 136 LYS cc_start: 0.9006 (OUTLIER) cc_final: 0.8385 (tptm) REVERT: G 161 GLU cc_start: 0.8291 (mt-10) cc_final: 0.7834 (mm-30) REVERT: G 190 GLN cc_start: 0.8768 (OUTLIER) cc_final: 0.8212 (tm-30) REVERT: H 16 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8289 (tt) REVERT: H 27 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8411 (tt) REVERT: H 39 ARG cc_start: 0.8054 (mtp180) cc_final: 0.7832 (mtp-110) REVERT: H 43 PHE cc_start: 0.8216 (m-80) cc_final: 0.7879 (m-10) REVERT: H 50 GLU cc_start: 0.8434 (mt-10) cc_final: 0.8212 (mm-30) REVERT: H 70 TYR cc_start: 0.8333 (m-80) cc_final: 0.8062 (m-80) REVERT: H 82 GLU cc_start: 0.8948 (mt-10) cc_final: 0.8246 (tp30) REVERT: H 95 GLU cc_start: 0.9049 (tp30) cc_final: 0.8644 (tp30) REVERT: H 131 PHE cc_start: 0.9017 (m-80) cc_final: 0.8790 (m-80) REVERT: H 142 TYR cc_start: 0.9285 (OUTLIER) cc_final: 0.8721 (m-80) REVERT: H 184 GLU cc_start: 0.8639 (tt0) cc_final: 0.8014 (tm-30) REVERT: I 10 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8428 (tptp) REVERT: I 66 SER cc_start: 0.9212 (OUTLIER) cc_final: 0.8965 (p) REVERT: I 70 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8108 (tt0) REVERT: I 72 VAL cc_start: 0.9095 (OUTLIER) cc_final: 0.8410 (m) REVERT: I 89 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8776 (mp0) REVERT: I 96 LEU cc_start: 0.9531 (OUTLIER) cc_final: 0.9202 (tm) REVERT: I 110 ARG cc_start: 0.9177 (mtp85) cc_final: 0.8933 (mtp85) REVERT: I 117 TYR cc_start: 0.8521 (m-80) cc_final: 0.8126 (m-80) REVERT: I 119 GLN cc_start: 0.8837 (OUTLIER) cc_final: 0.7942 (tp-100) REVERT: I 123 LYS cc_start: 0.6721 (mptt) cc_final: 0.5602 (ttmt) REVERT: I 176 GLN cc_start: 0.8921 (OUTLIER) cc_final: 0.8661 (mm110) REVERT: J 12 TYR cc_start: 0.7940 (m-80) cc_final: 0.7631 (m-80) REVERT: J 16 LYS cc_start: 0.9014 (mttt) cc_final: 0.8580 (mttp) REVERT: J 19 TYR cc_start: 0.9261 (OUTLIER) cc_final: 0.8518 (m-80) REVERT: J 30 LEU cc_start: 0.9066 (OUTLIER) cc_final: 0.8796 (tp) REVERT: J 37 LYS cc_start: 0.9291 (OUTLIER) cc_final: 0.8791 (tttm) REVERT: J 38 ASN cc_start: 0.8818 (t0) cc_final: 0.8449 (t0) REVERT: J 41 GLU cc_start: 0.9068 (mt-10) cc_final: 0.8559 (mt-10) REVERT: J 59 LEU cc_start: 0.9161 (mt) cc_final: 0.8779 (mt) REVERT: J 68 LYS cc_start: 0.8649 (mttt) cc_final: 0.8411 (ptmt) REVERT: J 102 GLU cc_start: 0.9059 (mt-10) cc_final: 0.8646 (tt0) REVERT: J 116 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8161 (mp) REVERT: J 122 VAL cc_start: 0.7882 (OUTLIER) cc_final: 0.7681 (p) REVERT: J 142 ASN cc_start: 0.8949 (OUTLIER) cc_final: 0.8524 (p0) REVERT: J 148 VAL cc_start: 0.8937 (OUTLIER) cc_final: 0.8577 (p) REVERT: J 149 ARG cc_start: 0.7918 (OUTLIER) cc_final: 0.4171 (mpt180) REVERT: J 153 GLU cc_start: 0.8785 (tm-30) cc_final: 0.8086 (tp30) REVERT: L 42 PHE cc_start: 0.8724 (m-80) cc_final: 0.8409 (m-80) REVERT: L 43 LYS cc_start: 0.9191 (mttt) cc_final: 0.8723 (tttm) REVERT: L 86 ILE cc_start: 0.9474 (mt) cc_final: 0.9251 (mt) REVERT: L 87 ARG cc_start: 0.8710 (OUTLIER) cc_final: 0.8368 (ttt180) REVERT: L 91 LEU cc_start: 0.9669 (mt) cc_final: 0.9457 (mt) REVERT: L 97 TYR cc_start: 0.9616 (m-80) cc_final: 0.9412 (m-80) REVERT: L 101 GLU cc_start: 0.9346 (mm-30) cc_final: 0.8511 (mt-10) REVERT: L 104 HIS cc_start: 0.8556 (t-90) cc_final: 0.8347 (t-90) REVERT: L 116 ARG cc_start: 0.8342 (OUTLIER) cc_final: 0.7737 (mmm160) REVERT: L 127 GLN cc_start: 0.9502 (OUTLIER) cc_final: 0.8570 (tt0) REVERT: L 129 ARG cc_start: 0.9468 (OUTLIER) cc_final: 0.9241 (ttp80) REVERT: N 3 ARG cc_start: 0.8346 (OUTLIER) cc_final: 0.7742 (mmp80) REVERT: N 9 LYS cc_start: 0.9402 (mttt) cc_final: 0.8396 (tptt) REVERT: N 31 ASP cc_start: 0.8785 (m-30) cc_final: 0.7955 (p0) REVERT: N 42 ARG cc_start: 0.9007 (mtt180) cc_final: 0.8758 (mmt-90) REVERT: N 49 GLN cc_start: 0.8323 (OUTLIER) cc_final: 0.7847 (mp10) REVERT: N 62 GLN cc_start: 0.9087 (mt0) cc_final: 0.8653 (mm110) REVERT: N 74 ILE cc_start: 0.8735 (OUTLIER) cc_final: 0.8522 (mm) REVERT: N 88 LEU cc_start: 0.9595 (OUTLIER) cc_final: 0.9347 (tp) REVERT: N 89 TYR cc_start: 0.8739 (OUTLIER) cc_final: 0.8416 (t80) REVERT: N 90 PHE cc_start: 0.9309 (m-80) cc_final: 0.8995 (m-80) REVERT: N 110 ASP cc_start: 0.9057 (m-30) cc_final: 0.8766 (m-30) REVERT: N 119 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8605 (tm-30) REVERT: N 140 LYS cc_start: 0.9218 (tptt) cc_final: 0.8826 (ptmt) REVERT: N 145 THR cc_start: 0.8095 (p) cc_final: 0.7828 (t) REVERT: O 28 VAL cc_start: 0.9493 (OUTLIER) cc_final: 0.9278 (p) REVERT: O 31 THR cc_start: 0.8766 (p) cc_final: 0.8426 (p) REVERT: O 43 THR cc_start: 0.9155 (p) cc_final: 0.8947 (t) REVERT: O 51 ASP cc_start: 0.8554 (m-30) cc_final: 0.7593 (t0) REVERT: O 54 GLU cc_start: 0.7867 (mt-10) cc_final: 0.7329 (mt-10) REVERT: O 61 MET cc_start: 0.8382 (OUTLIER) cc_final: 0.8177 (ttt) REVERT: O 77 THR cc_start: 0.7288 (p) cc_final: 0.7061 (t) REVERT: O 89 THR cc_start: 0.9094 (p) cc_final: 0.8825 (t) REVERT: O 99 GLN cc_start: 0.7577 (mp10) cc_final: 0.7052 (mm-40) REVERT: O 110 LEU cc_start: 0.8999 (tt) cc_final: 0.8760 (mp) REVERT: V 1 MET cc_start: 0.7882 (OUTLIER) cc_final: 0.7597 (tpt) REVERT: V 4 ASP cc_start: 0.8885 (OUTLIER) cc_final: 0.8665 (t0) REVERT: V 11 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8666 (mt) REVERT: V 23 ILE cc_start: 0.9461 (mt) cc_final: 0.9215 (mt) REVERT: V 25 LYS cc_start: 0.8838 (mtpt) cc_final: 0.8577 (ttmt) REVERT: V 36 ILE cc_start: 0.9544 (mt) cc_final: 0.9316 (mt) REVERT: V 49 GLU cc_start: 0.9524 (mt-10) cc_final: 0.9064 (mp0) REVERT: V 50 TYR cc_start: 0.8326 (m-80) cc_final: 0.8119 (m-80) REVERT: V 53 TYR cc_start: 0.9021 (m-80) cc_final: 0.8665 (m-80) REVERT: V 72 LEU cc_start: 0.9503 (mt) cc_final: 0.9083 (mt) REVERT: V 74 GLN cc_start: 0.8847 (OUTLIER) cc_final: 0.8417 (tp40) REVERT: V 79 LEU cc_start: 0.8960 (mt) cc_final: 0.8151 (mt) REVERT: V 82 VAL cc_start: 0.9087 (t) cc_final: 0.7405 (t) REVERT: V 85 TYR cc_start: 0.8593 (m-80) cc_final: 0.8363 (p90) REVERT: W 5 SER cc_start: 0.8644 (t) cc_final: 0.8428 (t) REVERT: W 7 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.8959 (tm) REVERT: W 15 ASN cc_start: 0.8770 (t0) cc_final: 0.8473 (t0) REVERT: W 35 ILE cc_start: 0.9438 (OUTLIER) cc_final: 0.9102 (mm) REVERT: W 38 LEU cc_start: 0.9117 (mt) cc_final: 0.8908 (mp) REVERT: W 53 ILE cc_start: 0.8566 (mp) cc_final: 0.8185 (mt) REVERT: W 61 ILE cc_start: 0.9643 (mt) cc_final: 0.9401 (mt) REVERT: W 65 LEU cc_start: 0.9218 (mt) cc_final: 0.9004 (mp) REVERT: W 69 LEU cc_start: 0.9130 (mt) cc_final: 0.8652 (mt) REVERT: W 70 ASN cc_start: 0.8631 (OUTLIER) cc_final: 0.8294 (p0) REVERT: W 72 CYS cc_start: 0.9400 (m) cc_final: 0.8454 (p) REVERT: W 112 ASP cc_start: 0.9408 (p0) cc_final: 0.8989 (p0) REVERT: W 125 ILE cc_start: 0.9317 (mt) cc_final: 0.9080 (mt) REVERT: X 10 ASN cc_start: 0.9442 (m-40) cc_final: 0.9216 (m110) REVERT: X 11 SER cc_start: 0.9613 (p) cc_final: 0.9249 (t) REVERT: X 16 ARG cc_start: 0.8626 (ttm110) cc_final: 0.8321 (ttp80) REVERT: X 22 ASN cc_start: 0.9206 (OUTLIER) cc_final: 0.8955 (m-40) REVERT: X 29 TYR cc_start: 0.8830 (t80) cc_final: 0.8604 (t80) REVERT: X 68 ILE cc_start: 0.9234 (OUTLIER) cc_final: 0.9023 (mm) REVERT: X 75 GLN cc_start: 0.9366 (tt0) cc_final: 0.9069 (tm-30) REVERT: X 98 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7880 (tt0) REVERT: X 99 ASN cc_start: 0.8315 (m-40) cc_final: 0.7919 (t0) REVERT: X 100 ASP cc_start: 0.8076 (m-30) cc_final: 0.7778 (m-30) REVERT: X 120 VAL cc_start: 0.9120 (OUTLIER) cc_final: 0.8722 (m) REVERT: X 142 LYS cc_start: 0.8198 (OUTLIER) cc_final: 0.7832 (tppp) REVERT: Y 42 GLU cc_start: 0.9112 (mt-10) cc_final: 0.8574 (tm-30) REVERT: Y 46 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.8004 (pm20) REVERT: Y 70 THR cc_start: 0.8524 (p) cc_final: 0.8232 (t) REVERT: Y 78 SER cc_start: 0.8426 (t) cc_final: 0.8014 (p) REVERT: Y 90 ARG cc_start: 0.8303 (mtt180) cc_final: 0.8092 (mtt-85) REVERT: Y 110 GLN cc_start: 0.8609 (OUTLIER) cc_final: 0.8187 (mm-40) REVERT: Y 121 THR cc_start: 0.8063 (OUTLIER) cc_final: 0.7627 (p) REVERT: Y 128 LYS cc_start: 0.8176 (mttt) cc_final: 0.7636 (mtmm) REVERT: a 5 ARG cc_start: 0.8951 (OUTLIER) cc_final: 0.7960 (mpt-90) REVERT: a 7 SER cc_start: 0.9232 (OUTLIER) cc_final: 0.8954 (p) REVERT: a 26 CYS cc_start: 0.9058 (OUTLIER) cc_final: 0.8451 (m) REVERT: a 50 ILE cc_start: 0.8826 (mt) cc_final: 0.8572 (mt) REVERT: a 58 VAL cc_start: 0.9405 (OUTLIER) cc_final: 0.9085 (m) REVERT: a 66 LYS cc_start: 0.8438 (mttt) cc_final: 0.8198 (ptpt) REVERT: a 68 TYR cc_start: 0.9070 (m-80) cc_final: 0.8593 (m-10) REVERT: b 15 GLU cc_start: 0.8887 (mt-10) cc_final: 0.8553 (mt-10) REVERT: b 35 VAL cc_start: 0.7636 (OUTLIER) cc_final: 0.7250 (t) REVERT: e 20 LYS cc_start: 0.9392 (tmtt) cc_final: 0.9176 (tptt) REVERT: e 23 LYS cc_start: 0.8914 (mmtt) cc_final: 0.8214 (mmmt) REVERT: e 24 GLN cc_start: 0.9052 (mt0) cc_final: 0.8844 (mt0) REVERT: e 29 GLN cc_start: 0.8671 (mm-40) cc_final: 0.7927 (pm20) REVERT: e 37 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.8129 (ttt180) REVERT: D 57 ASP cc_start: 0.8487 (m-30) cc_final: 0.8258 (m-30) REVERT: D 64 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6651 (tpp80) REVERT: D 68 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8098 (tp30) REVERT: D 72 LEU cc_start: 0.9063 (mt) cc_final: 0.8829 (mt) REVERT: D 101 GLN cc_start: 0.9079 (OUTLIER) cc_final: 0.8858 (mm110) REVERT: D 135 GLU cc_start: 0.8701 (OUTLIER) cc_final: 0.8242 (tm-30) REVERT: D 162 GLN cc_start: 0.8582 (OUTLIER) cc_final: 0.8228 (tp-100) REVERT: D 178 ARG cc_start: 0.7492 (OUTLIER) cc_final: 0.6860 (ptm160) REVERT: D 187 LYS cc_start: 0.8978 (mttt) cc_final: 0.8564 (mtmt) REVERT: D 213 GLU cc_start: 0.6709 (mt-10) cc_final: 0.6326 (pp20) REVERT: F 42 ILE cc_start: 0.8496 (OUTLIER) cc_final: 0.8075 (mm) REVERT: F 45 PHE cc_start: 0.9101 (t80) cc_final: 0.8803 (t80) REVERT: F 57 ASP cc_start: 0.7898 (t70) cc_final: 0.7607 (p0) REVERT: F 62 ASP cc_start: 0.8736 (m-30) cc_final: 0.8459 (t0) REVERT: F 71 TYR cc_start: 0.6676 (m-80) cc_final: 0.5997 (m-80) REVERT: F 72 VAL cc_start: 0.7986 (OUTLIER) cc_final: 0.7719 (p) REVERT: F 89 CYS cc_start: 0.8294 (t) cc_final: 0.8086 (t) REVERT: F 100 MET cc_start: 0.8052 (mtm) cc_final: 0.7729 (mtm) REVERT: F 101 MET cc_start: 0.9169 (OUTLIER) cc_final: 0.8901 (mmp) REVERT: F 129 GLN cc_start: 0.8357 (tt0) cc_final: 0.7577 (pt0) REVERT: F 150 ARG cc_start: 0.8500 (OUTLIER) cc_final: 0.8137 (ttp-110) REVERT: F 182 ARG cc_start: 0.8910 (ptp-110) cc_final: 0.7971 (ptp90) REVERT: F 189 ILE cc_start: 0.8454 (OUTLIER) cc_final: 0.7957 (tt) REVERT: F 198 GLU cc_start: 0.8906 (tp30) cc_final: 0.8551 (tm-30) REVERT: F 199 GLU cc_start: 0.8423 (mm-30) cc_final: 0.8142 (mm-30) REVERT: F 218 GLU cc_start: 0.9015 (mt-10) cc_final: 0.8760 (mp0) REVERT: F 220 GLU cc_start: 0.8426 (OUTLIER) cc_final: 0.8205 (mm-30) REVERT: K 1 MET cc_start: 0.5133 (mmm) cc_final: 0.4285 (mtp) REVERT: K 2 LEU cc_start: 0.8175 (mt) cc_final: 0.7942 (mm) REVERT: K 9 LYS cc_start: 0.9043 (mttt) cc_final: 0.8464 (tptt) REVERT: K 10 LYS cc_start: 0.8638 (mttt) cc_final: 0.8126 (mmtm) REVERT: K 52 LYS cc_start: 0.8048 (ptpt) cc_final: 0.7717 (ptpp) REVERT: K 54 PHE cc_start: 0.7944 (m-10) cc_final: 0.7596 (m-10) REVERT: K 71 GLU cc_start: 0.8535 (pt0) cc_final: 0.7936 (pt0) REVERT: K 86 ILE cc_start: 0.2673 (OUTLIER) cc_final: 0.1801 (mt) REVERT: K 90 THR cc_start: 0.5043 (OUTLIER) cc_final: 0.3921 (t) REVERT: M 47 ARG cc_start: 0.7999 (mmm-85) cc_final: 0.7194 (mtm180) REVERT: M 88 LEU cc_start: 0.7025 (OUTLIER) cc_final: 0.6816 (mt) REVERT: P 28 MET cc_start: 0.7800 (mtm) cc_final: 0.7099 (ttm) REVERT: P 36 LEU cc_start: 0.7453 (mt) cc_final: 0.6723 (tt) REVERT: P 40 ARG cc_start: 0.8232 (OUTLIER) cc_final: 0.7831 (mmm-85) REVERT: P 43 ARG cc_start: 0.8206 (OUTLIER) cc_final: 0.7534 (ttm110) REVERT: P 79 HIS cc_start: 0.8045 (OUTLIER) cc_final: 0.7460 (m90) REVERT: P 83 MET cc_start: 0.8225 (mmm) cc_final: 0.7588 (mmm) REVERT: P 84 ILE cc_start: 0.8552 (OUTLIER) cc_final: 0.7703 (tp) REVERT: P 85 ILE cc_start: 0.8092 (mt) cc_final: 0.7831 (mp) REVERT: P 114 HIS cc_start: 0.8648 (m-70) cc_final: 0.8135 (m90) REVERT: P 115 TYR cc_start: 0.6458 (m-80) cc_final: 0.4986 (m-80) REVERT: P 119 PHE cc_start: 0.6814 (m-80) cc_final: 0.6547 (m-80) REVERT: Q 10 PHE cc_start: 0.8866 (p90) cc_final: 0.8512 (p90) REVERT: Q 26 LYS cc_start: 0.7678 (mttt) cc_final: 0.6977 (tptt) REVERT: Q 46 PHE cc_start: 0.8627 (t80) cc_final: 0.7855 (t80) REVERT: Q 47 LYS cc_start: 0.8676 (OUTLIER) cc_final: 0.7729 (mmmm) REVERT: Q 50 GLU cc_start: 0.8075 (mt-10) cc_final: 0.7435 (mt-10) REVERT: Q 52 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8342 (mp) REVERT: Q 53 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8293 (mt) REVERT: Q 60 PHE cc_start: 0.8628 (m-80) cc_final: 0.7617 (m-80) REVERT: Q 63 ILE cc_start: 0.8779 (mt) cc_final: 0.8510 (mt) REVERT: Q 64 ASP cc_start: 0.7738 (m-30) cc_final: 0.7246 (m-30) REVERT: Q 65 ILE cc_start: 0.9241 (mp) cc_final: 0.9018 (mp) REVERT: Q 127 LYS cc_start: 0.8996 (mmtt) cc_final: 0.8605 (tmtt) REVERT: Q 128 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.8524 (ptpp) REVERT: Q 132 ARG cc_start: 0.8807 (mtp-110) cc_final: 0.8594 (mmm160) REVERT: R 24 LEU cc_start: 0.9097 (mt) cc_final: 0.8498 (mt) REVERT: R 31 ASN cc_start: 0.8944 (m-40) cc_final: 0.8727 (m-40) REVERT: R 56 HIS cc_start: 0.8683 (t-90) cc_final: 0.8388 (t-170) REVERT: R 72 LYS cc_start: 0.7856 (mptt) cc_final: 0.7477 (mmmm) REVERT: R 76 GLU cc_start: 0.9075 (tt0) cc_final: 0.8759 (tp30) REVERT: R 81 LYS cc_start: 0.8867 (mttt) cc_final: 0.8224 (tptp) REVERT: R 84 TYR cc_start: 0.7258 (OUTLIER) cc_final: 0.6934 (m-10) REVERT: R 88 VAL cc_start: 0.6367 (OUTLIER) cc_final: 0.5963 (p) REVERT: R 103 ASP cc_start: 0.8560 (m-30) cc_final: 0.7696 (t0) REVERT: R 108 GLU cc_start: 0.8720 (mt-10) cc_final: 0.7953 (tp30) REVERT: S 16 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.8552 (mmt-90) REVERT: S 30 TYR cc_start: 0.8030 (m-80) cc_final: 0.7669 (m-80) REVERT: S 72 ILE cc_start: 0.7500 (mt) cc_final: 0.6997 (mt) REVERT: S 73 MET cc_start: 0.9075 (mmt) cc_final: 0.8793 (mmt) REVERT: S 103 ASN cc_start: 0.6980 (m110) cc_final: 0.6708 (p0) REVERT: S 119 ILE cc_start: 0.8281 (pt) cc_final: 0.7874 (pt) REVERT: S 137 HIS cc_start: 0.8327 (OUTLIER) cc_final: 0.7670 (m90) REVERT: S 139 LYS cc_start: 0.7468 (tttt) cc_final: 0.6853 (tptp) REVERT: T 24 ARG cc_start: 0.7936 (mtt180) cc_final: 0.7533 (mmt-90) REVERT: T 28 LEU cc_start: 0.7859 (tt) cc_final: 0.7402 (tp) REVERT: T 29 GLU cc_start: 0.8591 (mt-10) cc_final: 0.8289 (mp0) REVERT: T 33 TYR cc_start: 0.8434 (m-80) cc_final: 0.7838 (m-80) REVERT: T 38 LYS cc_start: 0.6824 (mmtt) cc_final: 0.5581 (mmmm) REVERT: T 44 GLU cc_start: 0.8819 (OUTLIER) cc_final: 0.8468 (pm20) REVERT: T 56 LYS cc_start: 0.8295 (mptt) cc_final: 0.7844 (mmtt) REVERT: T 66 TYR cc_start: 0.8688 (t80) cc_final: 0.8475 (t80) REVERT: T 92 LYS cc_start: 0.8975 (mtpt) cc_final: 0.8673 (mmmm) REVERT: T 97 SER cc_start: 0.6586 (p) cc_final: 0.5383 (t) REVERT: T 105 LEU cc_start: 0.8941 (mt) cc_final: 0.8702 (mm) REVERT: T 110 LYS cc_start: 0.8902 (mttt) cc_final: 0.8660 (mttt) REVERT: U 20 HIS cc_start: 0.7540 (m-70) cc_final: 0.7211 (m90) REVERT: U 25 ASN cc_start: 0.9269 (OUTLIER) cc_final: 0.8610 (m-40) REVERT: U 43 LYS cc_start: 0.9002 (OUTLIER) cc_final: 0.8703 (tptm) REVERT: U 52 LYS cc_start: 0.7522 (OUTLIER) cc_final: 0.7043 (pptt) REVERT: U 53 LYS cc_start: 0.7919 (mptt) cc_final: 0.7670 (mmtt) REVERT: U 64 LYS cc_start: 0.8850 (tppt) cc_final: 0.8622 (mtmt) REVERT: U 66 SER cc_start: 0.9383 (m) cc_final: 0.9045 (p) REVERT: U 69 LYS cc_start: 0.8735 (mttt) cc_final: 0.8408 (mtpp) REVERT: U 80 ASP cc_start: 0.9093 (OUTLIER) cc_final: 0.8713 (t0) REVERT: U 82 TYR cc_start: 0.9020 (m-80) cc_final: 0.8430 (m-80) REVERT: U 84 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8253 (tpp) REVERT: U 85 ARG cc_start: 0.8861 (OUTLIER) cc_final: 0.8536 (mtp180) REVERT: U 94 GLU cc_start: 0.5300 (OUTLIER) cc_final: 0.4945 (mp0) REVERT: U 113 ASP cc_start: 0.8714 (t70) cc_final: 0.8498 (t0) REVERT: U 115 GLU cc_start: 0.7800 (tm-30) cc_final: 0.7176 (tm-30) REVERT: U 118 ILE cc_start: 0.7022 (OUTLIER) cc_final: 0.6752 (pt) REVERT: Z 51 MET cc_start: 0.7207 (mmm) cc_final: 0.6907 (mtt) REVERT: Z 80 LEU cc_start: 0.6554 (mt) cc_final: 0.5790 (mm) REVERT: c 11 LYS cc_start: 0.8727 (tmmt) cc_final: 0.8377 (tptp) REVERT: c 49 ARG cc_start: 0.8681 (ttm170) cc_final: 0.7935 (ttp-110) REVERT: c 56 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8676 (pp) REVERT: d 26 SER cc_start: 0.9175 (m) cc_final: 0.8840 (t) REVERT: d 37 ASN cc_start: 0.8905 (OUTLIER) cc_final: 0.8466 (m-40) REVERT: d 54 LYS cc_start: 0.9146 (mtmt) cc_final: 0.8875 (mtmt) REVERT: f 94 LYS cc_start: 0.7818 (OUTLIER) cc_final: 0.7438 (tttt) REVERT: f 126 PRO cc_start: 0.8014 (Cg_exo) cc_final: 0.7625 (Cg_endo) REVERT: f 129 PHE cc_start: 0.7260 (m-80) cc_final: 0.6328 (m-80) REVERT: g 17 HIS cc_start: 0.7340 (m-70) cc_final: 0.6924 (m170) REVERT: g 34 LEU cc_start: 0.9099 (tt) cc_final: 0.8826 (tt) REVERT: g 52 GLU cc_start: 0.7338 (OUTLIER) cc_final: 0.6771 (pp20) REVERT: g 70 GLN cc_start: 0.7949 (tm-30) cc_final: 0.7446 (pp30) REVERT: g 111 VAL cc_start: 0.9034 (t) cc_final: 0.8824 (p) REVERT: g 133 ARG cc_start: 0.7672 (OUTLIER) cc_final: 0.7374 (mtm-85) REVERT: g 151 TRP cc_start: 0.8221 (m100) cc_final: 0.7552 (m100) REVERT: g 195 ILE cc_start: 0.8255 (OUTLIER) cc_final: 0.7779 (tp) REVERT: g 205 TYR cc_start: 0.8919 (m-80) cc_final: 0.8240 (m-80) REVERT: g 227 ILE cc_start: 0.6974 (mt) cc_final: 0.6599 (tt) REVERT: g 248 PHE cc_start: 0.8722 (m-80) cc_final: 0.8365 (m-10) REVERT: g 280 GLU cc_start: 0.8719 (mt-10) cc_final: 0.8382 (tp30) REVERT: g 285 PHE cc_start: 0.4936 (m-80) cc_final: 0.4591 (m-80) REVERT: g 295 HIS cc_start: 0.8724 (p-80) cc_final: 0.8148 (p-80) REVERT: g 304 ASP cc_start: 0.6992 (m-30) cc_final: 0.6758 (m-30) REVERT: g 314 ASP cc_start: 0.9164 (t70) cc_final: 0.8706 (t0) REVERT: g 315 ASN cc_start: 0.7601 (OUTLIER) cc_final: 0.7154 (m-40) REVERT: g 322 VAL cc_start: 0.5849 (OUTLIER) cc_final: 0.5515 (p) REVERT: h 11 ARG cc_start: 0.6184 (mmt90) cc_final: 0.5904 (mmt180) REVERT: h 12 ARG cc_start: 0.6994 (OUTLIER) cc_final: 0.6495 (mtt-85) REVERT: i 41 MET cc_start: 0.8856 (mmt) cc_final: 0.8243 (mmt) REVERT: i 55 ASN cc_start: 0.7137 (m-40) cc_final: 0.6318 (t0) REVERT: i 57 ARG cc_start: 0.7886 (mtt-85) cc_final: 0.7498 (mmt90) REVERT: i 62 ARG cc_start: 0.7721 (tmt170) cc_final: 0.7382 (tmm-80) REVERT: i 81 LEU cc_start: 0.7501 (mt) cc_final: 0.7260 (mp) REVERT: i 93 HIS cc_start: 0.7025 (t-90) cc_final: 0.6800 (t70) REVERT: j 27 HIS cc_start: 0.7147 (OUTLIER) cc_final: 0.6912 (p-80) REVERT: j 41 THR cc_start: 0.7149 (p) cc_final: 0.6844 (p) REVERT: j 52 LYS cc_start: 0.7895 (tttp) cc_final: 0.7489 (ttpt) REVERT: j 53 ARG cc_start: 0.8032 (mpt-90) cc_final: 0.7555 (mtp180) REVERT: j 55 LEU cc_start: 0.8529 (tt) cc_final: 0.8210 (tp) REVERT: j 61 ASP cc_start: 0.8727 (m-30) cc_final: 0.8524 (m-30) REVERT: j 64 CYS cc_start: 0.8768 (m) cc_final: 0.8551 (m) REVERT: j 79 GLN cc_start: 0.9003 (tt0) cc_final: 0.8783 (tm-30) REVERT: j 81 GLN cc_start: 0.8069 (mt0) cc_final: 0.7669 (mm-40) outliers start: 579 outliers final: 141 residues processed: 1941 average time/residue: 0.8306 time to fit residues: 2627.2238 Evaluate side-chains 1370 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1108 time to evaluate : 4.591 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 8 ASP Chi-restraints excluded: chain A residue 9 LEU Chi-restraints excluded: chain A residue 21 ARG Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 56 LYS Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 135 GLU Chi-restraints excluded: chain A residue 137 SER Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 173 ILE Chi-restraints excluded: chain A residue 177 LEU Chi-restraints excluded: chain B residue 22 ASP Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 68 VAL Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 138 PHE Chi-restraints excluded: chain B residue 167 VAL Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 59 GLU Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 94 GLN Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 109 VAL Chi-restraints excluded: chain C residue 122 THR Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 174 LEU Chi-restraints excluded: chain C residue 195 LEU Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 235 TRP Chi-restraints excluded: chain C residue 241 THR Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 123 LEU Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 142 HIS Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 248 ILE Chi-restraints excluded: chain E residue 250 GLU Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 56 ASN Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 121 ILE Chi-restraints excluded: chain G residue 136 LYS Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 190 GLN Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 66 SER Chi-restraints excluded: chain H residue 99 LEU Chi-restraints excluded: chain H residue 142 TYR Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 153 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 10 LYS Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 66 SER Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 119 GLN Chi-restraints excluded: chain I residue 157 VAL Chi-restraints excluded: chain I residue 170 ILE Chi-restraints excluded: chain I residue 176 GLN Chi-restraints excluded: chain I residue 184 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 196 ARG Chi-restraints excluded: chain J residue 19 TYR Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 37 LYS Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 69 ARG Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 110 GLN Chi-restraints excluded: chain J residue 116 LEU Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 142 ASN Chi-restraints excluded: chain J residue 148 VAL Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 49 ILE Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 87 ARG Chi-restraints excluded: chain L residue 116 ARG Chi-restraints excluded: chain L residue 127 GLN Chi-restraints excluded: chain L residue 129 ARG Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 49 GLN Chi-restraints excluded: chain N residue 52 VAL Chi-restraints excluded: chain N residue 74 ILE Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain N residue 121 ARG Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 61 MET Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 4 ASP Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 74 GLN Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 35 ILE Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 70 ASN Chi-restraints excluded: chain W residue 81 VAL Chi-restraints excluded: chain W residue 83 ILE Chi-restraints excluded: chain X residue 22 ASN Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 68 ILE Chi-restraints excluded: chain X residue 77 ILE Chi-restraints excluded: chain X residue 84 THR Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 120 VAL Chi-restraints excluded: chain X residue 142 LYS Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 74 LEU Chi-restraints excluded: chain Y residue 81 ASP Chi-restraints excluded: chain Y residue 110 GLN Chi-restraints excluded: chain Y residue 121 THR Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain a residue 3 LYS Chi-restraints excluded: chain a residue 5 ARG Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 21 VAL Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 37 LYS Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 80 HIS Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 35 VAL Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 17 PHE Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 101 GLN Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 162 GLN Chi-restraints excluded: chain D residue 165 ASN Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 150 ARG Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 220 GLU Chi-restraints excluded: chain K residue 17 GLN Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 90 THR Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 88 LEU Chi-restraints excluded: chain P residue 40 ARG Chi-restraints excluded: chain P residue 43 ARG Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 47 LYS Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 67 VAL Chi-restraints excluded: chain Q residue 85 ILE Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 125 GLU Chi-restraints excluded: chain Q residue 128 LYS Chi-restraints excluded: chain R residue 14 LYS Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 84 TYR Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 16 ARG Chi-restraints excluded: chain S residue 41 ARG Chi-restraints excluded: chain S residue 74 GLN Chi-restraints excluded: chain S residue 126 ARG Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 63 ARG Chi-restraints excluded: chain T residue 71 VAL Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 36 ASN Chi-restraints excluded: chain U residue 43 LYS Chi-restraints excluded: chain U residue 52 LYS Chi-restraints excluded: chain U residue 80 ASP Chi-restraints excluded: chain U residue 84 MET Chi-restraints excluded: chain U residue 85 ARG Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain Z residue 60 VAL Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 21 CYS Chi-restraints excluded: chain d residue 37 ASN Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 133 ARG Chi-restraints excluded: chain g residue 195 ILE Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 299 LEU Chi-restraints excluded: chain g residue 315 ASN Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain g residue 322 VAL Chi-restraints excluded: chain h residue 10 THR Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 39 THR Chi-restraints excluded: chain j residue 27 HIS Chi-restraints excluded: chain j residue 71 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 561 optimal weight: 6.9990 chunk 504 optimal weight: 0.0170 chunk 279 optimal weight: 7.9990 chunk 172 optimal weight: 20.0000 chunk 339 optimal weight: 6.9990 chunk 269 optimal weight: 10.0000 chunk 521 optimal weight: 5.9990 chunk 201 optimal weight: 5.9990 chunk 316 optimal weight: 4.9990 chunk 387 optimal weight: 7.9990 chunk 603 optimal weight: 9.9990 overall best weight: 4.8026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 30 GLN A 33 GLN A 92 HIS A 109 ASN B 99 ASN B 124 ASN B 146 GLN B 149 GLN B 178 ASN ** B 209 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 64 HIS E 16 HIS ** E 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 57 ASN E 216 ASN G 4 ASN G 56 ASN ** G 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 197 ASN H 108 GLN H 110 GLN H 155 ASN J 112 GLN L 8 GLN L 14 GLN ** L 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 21 ASN N 49 GLN N 101 HIS N 151 ASN ** V 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 15 ASN W 66 ASN X 18 HIS X 22 ASN X 63 GLN Y 22 GLN ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 107 GLN D 101 GLN D 111 ASN D 195 ASN ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 HIS F 102 ASN F 106 ASN F 118 HIS F 188 ASN ** F 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 226 ASN K 62 GLN P 98 ASN ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 114 HIS ** S 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 74 GLN S 78 HIS S 99 HIS S 104 ASN S 136 GLN T 23 GLN T 70 GLN U 20 HIS ** U 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 95 HIS Z 98 GLN c 27 GLN d 10 HIS g 226 GLN g 321 GLN i 88 GLN ** j 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 81 GLN j 99 GLN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8480 moved from start: 0.2803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.113 82783 Z= 0.316 Angle : 0.846 15.594 120359 Z= 0.432 Chirality : 0.047 0.343 15001 Planarity : 0.006 0.131 8739 Dihedral : 26.073 179.672 33587 Min Nonbonded Distance : 1.740 Molprobity Statistics. All-atom Clashscore : 18.08 Ramachandran Plot: Outliers : 1.94 % Allowed : 10.61 % Favored : 87.46 % Rotamer: Outliers : 10.12 % Allowed : 22.56 % Favored : 67.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.11 % 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: -1.72 (0.12), residues: 4959 helix: 1.80 (0.13), residues: 1544 sheet: -1.71 (0.16), residues: 902 loop : -2.99 (0.11), residues: 2513 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP S 84 HIS 0.016 0.002 HIS f 143 PHE 0.039 0.002 PHE g 238 TYR 0.068 0.003 TYR I 183 ARG 0.012 0.001 ARG I 92 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1605 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 433 poor density : 1172 time to evaluate : 4.540 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 THR cc_start: 0.8666 (OUTLIER) cc_final: 0.8392 (t) REVERT: A 8 ASP cc_start: 0.8189 (OUTLIER) cc_final: 0.7667 (p0) REVERT: A 33 GLN cc_start: 0.8873 (OUTLIER) cc_final: 0.7103 (mt0) REVERT: A 38 TYR cc_start: 0.8347 (t80) cc_final: 0.7465 (t80) REVERT: A 55 GLU cc_start: 0.9421 (mt-10) cc_final: 0.9100 (tt0) REVERT: A 71 GLU cc_start: 0.8602 (tt0) cc_final: 0.8340 (pp20) REVERT: A 72 ASP cc_start: 0.8975 (t0) cc_final: 0.8478 (m-30) REVERT: A 73 VAL cc_start: 0.9530 (t) cc_final: 0.9273 (p) REVERT: A 116 LYS cc_start: 0.8811 (mmtt) cc_final: 0.8597 (mmtt) REVERT: A 120 LEU cc_start: 0.9501 (OUTLIER) cc_final: 0.9242 (tt) REVERT: A 129 ASP cc_start: 0.9151 (m-30) cc_final: 0.8805 (m-30) REVERT: B 22 ASP cc_start: 0.7236 (OUTLIER) cc_final: 0.7026 (t70) REVERT: B 28 GLU cc_start: 0.8220 (OUTLIER) cc_final: 0.7672 (mm-30) REVERT: B 47 LEU cc_start: 0.8680 (OUTLIER) cc_final: 0.8137 (pt) REVERT: B 67 GLU cc_start: 0.8748 (tt0) cc_final: 0.8342 (tp30) REVERT: B 79 HIS cc_start: 0.8870 (m-70) cc_final: 0.8473 (m-70) REVERT: B 99 ASN cc_start: 0.8177 (OUTLIER) cc_final: 0.7085 (m110) REVERT: B 171 ILE cc_start: 0.8858 (OUTLIER) cc_final: 0.8654 (mp) REVERT: C 69 LYS cc_start: 0.8249 (mttt) cc_final: 0.7693 (mmmm) REVERT: C 92 GLN cc_start: 0.8955 (OUTLIER) cc_final: 0.7629 (mp10) REVERT: C 100 ARG cc_start: 0.8015 (OUTLIER) cc_final: 0.7498 (tpp80) REVERT: C 124 LYS cc_start: 0.8865 (pttt) cc_final: 0.8628 (tptp) REVERT: C 131 ARG cc_start: 0.8931 (mtm110) cc_final: 0.8612 (ptp-170) REVERT: C 142 ILE cc_start: 0.9458 (OUTLIER) cc_final: 0.9125 (pt) REVERT: C 186 SER cc_start: 0.9136 (p) cc_final: 0.8829 (t) REVERT: C 193 MET cc_start: 0.8822 (mmm) cc_final: 0.8618 (tpp) REVERT: C 220 PHE cc_start: 0.9336 (t80) cc_final: 0.8869 (t80) REVERT: C 225 ASN cc_start: 0.9201 (t0) cc_final: 0.8929 (t0) REVERT: C 245 MET cc_start: 0.9103 (mmm) cc_final: 0.8864 (mmt) REVERT: E 10 LYS cc_start: 0.8655 (OUTLIER) cc_final: 0.8330 (mttm) REVERT: E 23 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7992 (mm) REVERT: E 37 LYS cc_start: 0.9029 (OUTLIER) cc_final: 0.8641 (mtpt) REVERT: E 93 GLU cc_start: 0.9235 (mm-30) cc_final: 0.8351 (mm-30) REVERT: E 96 ASN cc_start: 0.8816 (m110) cc_final: 0.8284 (t0) REVERT: E 103 TYR cc_start: 0.9102 (m-80) cc_final: 0.8437 (m-80) REVERT: E 115 THR cc_start: 0.8703 (p) cc_final: 0.8495 (t) REVERT: E 155 LYS cc_start: 0.9161 (mttt) cc_final: 0.8954 (mmtm) REVERT: E 182 TYR cc_start: 0.9008 (t80) cc_final: 0.8749 (t80) REVERT: E 198 ARG cc_start: 0.8758 (OUTLIER) cc_final: 0.7775 (ppt170) REVERT: E 224 ASN cc_start: 0.9011 (m-40) cc_final: 0.8717 (t0) REVERT: E 230 GLU cc_start: 0.9114 (mt-10) cc_final: 0.8835 (mm-30) REVERT: E 251 GLU cc_start: 0.9130 (tp30) cc_final: 0.8491 (tm-30) REVERT: G 1 MET cc_start: 0.8765 (mmm) cc_final: 0.7984 (ptp) REVERT: G 10 ASN cc_start: 0.7683 (m-40) cc_final: 0.6751 (t0) REVERT: G 17 GLU cc_start: 0.8962 (mt-10) cc_final: 0.8635 (tp30) REVERT: G 31 ARG cc_start: 0.8620 (ttm110) cc_final: 0.8224 (ttp80) REVERT: G 105 ASP cc_start: 0.7632 (m-30) cc_final: 0.7246 (p0) REVERT: G 112 ILE cc_start: 0.9133 (OUTLIER) cc_final: 0.8467 (tp) REVERT: G 190 GLN cc_start: 0.8818 (OUTLIER) cc_final: 0.8121 (tm-30) REVERT: H 41 LEU cc_start: 0.7991 (mp) cc_final: 0.7600 (mp) REVERT: H 70 TYR cc_start: 0.8389 (m-80) cc_final: 0.7829 (m-80) REVERT: H 110 GLN cc_start: 0.8398 (OUTLIER) cc_final: 0.7234 (pp30) REVERT: H 111 LYS cc_start: 0.7935 (OUTLIER) cc_final: 0.7660 (tptm) REVERT: H 112 ARG cc_start: 0.8644 (OUTLIER) cc_final: 0.8195 (ptm160) REVERT: I 67 TRP cc_start: 0.8984 (m100) cc_final: 0.8773 (m100) REVERT: I 72 VAL cc_start: 0.9128 (OUTLIER) cc_final: 0.8389 (m) REVERT: I 92 ARG cc_start: 0.8965 (mtm110) cc_final: 0.8600 (ptm-80) REVERT: I 96 LEU cc_start: 0.9384 (OUTLIER) cc_final: 0.9083 (tp) REVERT: I 114 GLU cc_start: 0.9414 (mt-10) cc_final: 0.9155 (mp0) REVERT: I 119 GLN cc_start: 0.8964 (OUTLIER) cc_final: 0.7860 (tp-100) REVERT: I 123 LYS cc_start: 0.7037 (mptt) cc_final: 0.5335 (ttmt) REVERT: I 170 ILE cc_start: 0.8950 (OUTLIER) cc_final: 0.8683 (mp) REVERT: I 176 GLN cc_start: 0.8701 (mp10) cc_final: 0.8308 (mm110) REVERT: I 192 PHE cc_start: 0.8816 (m-80) cc_final: 0.8502 (m-80) REVERT: I 195 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7893 (ptp-110) REVERT: J 16 LYS cc_start: 0.9112 (mttt) cc_final: 0.8797 (mttp) REVERT: J 19 TYR cc_start: 0.9130 (OUTLIER) cc_final: 0.8854 (m-80) REVERT: J 20 GLU cc_start: 0.8579 (tm-30) cc_final: 0.8201 (tm-30) REVERT: J 38 ASN cc_start: 0.8609 (t0) cc_final: 0.8188 (t0) REVERT: J 41 GLU cc_start: 0.9065 (mt-10) cc_final: 0.8748 (mt-10) REVERT: J 59 LEU cc_start: 0.9155 (mt) cc_final: 0.8915 (mm) REVERT: J 62 ARG cc_start: 0.8658 (ptp-110) cc_final: 0.8371 (ptp90) REVERT: J 97 LEU cc_start: 0.9482 (OUTLIER) cc_final: 0.8925 (tp) REVERT: J 122 VAL cc_start: 0.8135 (OUTLIER) cc_final: 0.7909 (p) REVERT: J 142 ASN cc_start: 0.9015 (OUTLIER) cc_final: 0.8756 (p0) REVERT: J 153 GLU cc_start: 0.8631 (tm-30) cc_final: 0.8338 (pm20) REVERT: L 43 LYS cc_start: 0.9111 (mttt) cc_final: 0.8657 (tttp) REVERT: L 55 ASP cc_start: 0.7810 (m-30) cc_final: 0.7388 (m-30) REVERT: L 80 MET cc_start: 0.8416 (OUTLIER) cc_final: 0.7502 (pmm) REVERT: L 87 ARG cc_start: 0.8722 (OUTLIER) cc_final: 0.8309 (ttt-90) REVERT: L 116 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.8083 (mmt-90) REVERT: L 129 ARG cc_start: 0.9454 (OUTLIER) cc_final: 0.9179 (ttp80) REVERT: L 135 VAL cc_start: 0.9621 (t) cc_final: 0.9350 (m) REVERT: N 9 LYS cc_start: 0.9348 (mttt) cc_final: 0.8667 (tmtt) REVERT: N 31 ASP cc_start: 0.8791 (m-30) cc_final: 0.8225 (p0) REVERT: N 42 ARG cc_start: 0.8965 (mtt180) cc_final: 0.8697 (tpp80) REVERT: N 110 ASP cc_start: 0.8965 (m-30) cc_final: 0.8685 (m-30) REVERT: N 119 GLU cc_start: 0.8832 (mm-30) cc_final: 0.8557 (tm-30) REVERT: N 121 ARG cc_start: 0.9258 (OUTLIER) cc_final: 0.8786 (ttp-110) REVERT: N 139 TRP cc_start: 0.8857 (m100) cc_final: 0.8541 (m100) REVERT: N 140 LYS cc_start: 0.9161 (tptt) cc_final: 0.8810 (ptmm) REVERT: N 142 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.7026 (pm20) REVERT: N 145 THR cc_start: 0.7537 (p) cc_final: 0.7035 (t) REVERT: O 43 THR cc_start: 0.9120 (p) cc_final: 0.8598 (t) REVERT: O 51 ASP cc_start: 0.8478 (m-30) cc_final: 0.7390 (t70) REVERT: O 54 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7155 (mt-10) REVERT: O 65 GLN cc_start: 0.8863 (mm110) cc_final: 0.8661 (mm-40) REVERT: O 128 LYS cc_start: 0.8644 (ttmm) cc_final: 0.8430 (ttpt) REVERT: V 23 ILE cc_start: 0.9465 (mt) cc_final: 0.9250 (mt) REVERT: V 36 ILE cc_start: 0.9453 (mt) cc_final: 0.8994 (mt) REVERT: V 49 GLU cc_start: 0.9421 (mt-10) cc_final: 0.9043 (mp0) REVERT: V 50 TYR cc_start: 0.8329 (m-80) cc_final: 0.7818 (m-80) REVERT: V 67 ASP cc_start: 0.8917 (m-30) cc_final: 0.8628 (m-30) REVERT: V 72 LEU cc_start: 0.9468 (mt) cc_final: 0.9122 (mt) REVERT: V 75 GLN cc_start: 0.8721 (OUTLIER) cc_final: 0.8459 (mp10) REVERT: V 79 LEU cc_start: 0.9069 (mt) cc_final: 0.8424 (mt) REVERT: V 85 TYR cc_start: 0.8761 (m-80) cc_final: 0.8435 (p90) REVERT: W 3 ARG cc_start: 0.9170 (ttm110) cc_final: 0.8931 (mtp-110) REVERT: W 5 SER cc_start: 0.8705 (t) cc_final: 0.8331 (t) REVERT: W 9 ASP cc_start: 0.9233 (t0) cc_final: 0.8995 (m-30) REVERT: W 11 LEU cc_start: 0.9313 (mt) cc_final: 0.9029 (mt) REVERT: W 25 VAL cc_start: 0.9213 (OUTLIER) cc_final: 0.8854 (m) REVERT: W 61 ILE cc_start: 0.9658 (OUTLIER) cc_final: 0.9450 (mt) REVERT: W 72 CYS cc_start: 0.9143 (m) cc_final: 0.8040 (p) REVERT: W 115 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8929 (tm-30) REVERT: X 11 SER cc_start: 0.9228 (p) cc_final: 0.8292 (t) REVERT: X 60 GLU cc_start: 0.8257 (mt-10) cc_final: 0.7761 (mt-10) REVERT: X 75 GLN cc_start: 0.9399 (tt0) cc_final: 0.9133 (tm-30) REVERT: X 94 ASN cc_start: 0.9297 (OUTLIER) cc_final: 0.9076 (p0) REVERT: X 97 ASP cc_start: 0.8881 (t0) cc_final: 0.8672 (t0) REVERT: X 100 ASP cc_start: 0.8119 (m-30) cc_final: 0.7903 (m-30) REVERT: Y 42 GLU cc_start: 0.9134 (mt-10) cc_final: 0.8702 (tm-30) REVERT: Y 46 GLU cc_start: 0.8529 (OUTLIER) cc_final: 0.7900 (pm20) REVERT: Y 53 ASP cc_start: 0.9142 (OUTLIER) cc_final: 0.8804 (p0) REVERT: Y 78 SER cc_start: 0.8427 (t) cc_final: 0.8026 (p) REVERT: a 5 ARG cc_start: 0.9017 (OUTLIER) cc_final: 0.8416 (mpt-90) REVERT: a 7 SER cc_start: 0.9457 (m) cc_final: 0.9206 (p) REVERT: a 25 ASN cc_start: 0.9082 (t0) cc_final: 0.8764 (t0) REVERT: a 26 CYS cc_start: 0.8486 (OUTLIER) cc_final: 0.8053 (m) REVERT: a 33 ASP cc_start: 0.9031 (OUTLIER) cc_final: 0.8492 (m-30) REVERT: a 50 ILE cc_start: 0.8984 (mt) cc_final: 0.8741 (mt) REVERT: a 58 VAL cc_start: 0.9363 (OUTLIER) cc_final: 0.9132 (m) REVERT: a 66 LYS cc_start: 0.8248 (mttt) cc_final: 0.7844 (ptmt) REVERT: a 68 TYR cc_start: 0.9182 (m-80) cc_final: 0.8679 (m-80) REVERT: e 20 LYS cc_start: 0.9241 (tmtt) cc_final: 0.8969 (tptt) REVERT: e 24 GLN cc_start: 0.9026 (mt0) cc_final: 0.8807 (mt0) REVERT: e 29 GLN cc_start: 0.8644 (mm-40) cc_final: 0.7982 (pm20) REVERT: e 37 ARG cc_start: 0.8489 (OUTLIER) cc_final: 0.8085 (ttt180) REVERT: e 40 TYR cc_start: 0.9010 (t80) cc_final: 0.8767 (t80) REVERT: D 20 GLU cc_start: 0.9157 (mt-10) cc_final: 0.8866 (mt-10) REVERT: D 68 GLU cc_start: 0.8387 (mt-10) cc_final: 0.7959 (tp30) REVERT: D 72 LEU cc_start: 0.8925 (mt) cc_final: 0.8704 (mt) REVERT: D 101 GLN cc_start: 0.9253 (OUTLIER) cc_final: 0.8867 (mm110) REVERT: D 156 PHE cc_start: 0.8907 (m-80) cc_final: 0.8647 (m-10) REVERT: D 178 ARG cc_start: 0.7398 (OUTLIER) cc_final: 0.6909 (ptm160) REVERT: D 213 GLU cc_start: 0.6898 (mt-10) cc_final: 0.6338 (pp20) REVERT: F 54 GLU cc_start: 0.6862 (mp0) cc_final: 0.6557 (mp0) REVERT: F 57 ASP cc_start: 0.8070 (t70) cc_final: 0.7597 (p0) REVERT: F 71 TYR cc_start: 0.7021 (m-80) cc_final: 0.4526 (m-80) REVERT: F 101 MET cc_start: 0.8939 (OUTLIER) cc_final: 0.8718 (mmp) REVERT: F 106 ASN cc_start: 0.7879 (OUTLIER) cc_final: 0.7391 (m110) REVERT: F 150 ARG cc_start: 0.8479 (OUTLIER) cc_final: 0.8203 (ttp-110) REVERT: F 158 ARG cc_start: 0.8067 (OUTLIER) cc_final: 0.7843 (ttp80) REVERT: F 198 GLU cc_start: 0.8818 (tp30) cc_final: 0.8379 (tm-30) REVERT: F 199 GLU cc_start: 0.8744 (mm-30) cc_final: 0.8481 (mm-30) REVERT: F 205 LYS cc_start: 0.8802 (pttm) cc_final: 0.8543 (mmmm) REVERT: K 1 MET cc_start: 0.5097 (mmm) cc_final: 0.3742 (mtp) REVERT: K 2 LEU cc_start: 0.8080 (mt) cc_final: 0.7837 (mm) REVERT: K 6 GLU cc_start: 0.8193 (pm20) cc_final: 0.7961 (pm20) REVERT: K 9 LYS cc_start: 0.9054 (mttt) cc_final: 0.8732 (tptt) REVERT: K 54 PHE cc_start: 0.8182 (m-10) cc_final: 0.7744 (m-10) REVERT: K 69 THR cc_start: 0.7191 (p) cc_final: 0.6877 (t) REVERT: K 71 GLU cc_start: 0.8478 (pt0) cc_final: 0.8056 (pt0) REVERT: M 47 ARG cc_start: 0.7962 (mmm-85) cc_final: 0.7251 (mtm180) REVERT: M 61 GLU cc_start: 0.4990 (mp0) cc_final: 0.3759 (pt0) REVERT: M 74 GLU cc_start: 0.5571 (tp30) cc_final: 0.5289 (tm-30) REVERT: P 36 LEU cc_start: 0.7424 (mt) cc_final: 0.6882 (tp) REVERT: P 79 HIS cc_start: 0.8293 (OUTLIER) cc_final: 0.7513 (m90) REVERT: P 80 LEU cc_start: 0.8251 (mp) cc_final: 0.7864 (mp) REVERT: P 82 ASN cc_start: 0.8830 (p0) cc_final: 0.8582 (p0) REVERT: P 83 MET cc_start: 0.8156 (mmm) cc_final: 0.7759 (mmm) REVERT: P 84 ILE cc_start: 0.8757 (OUTLIER) cc_final: 0.7999 (mp) REVERT: P 111 MET cc_start: 0.6490 (mmt) cc_final: 0.6155 (mmt) REVERT: P 114 HIS cc_start: 0.8678 (m90) cc_final: 0.7812 (m90) REVERT: P 115 TYR cc_start: 0.6417 (m-80) cc_final: 0.5985 (m-80) REVERT: Q 26 LYS cc_start: 0.7738 (mttt) cc_final: 0.7249 (tptt) REVERT: Q 28 LEU cc_start: 0.8901 (tp) cc_final: 0.8520 (tp) REVERT: Q 46 PHE cc_start: 0.8514 (t80) cc_final: 0.7824 (t80) REVERT: Q 50 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7664 (tp30) REVERT: Q 52 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8073 (pp) REVERT: Q 60 PHE cc_start: 0.8510 (m-80) cc_final: 0.7343 (m-80) REVERT: Q 64 ASP cc_start: 0.7958 (m-30) cc_final: 0.7355 (m-30) REVERT: Q 105 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8365 (mm) REVERT: Q 132 ARG cc_start: 0.8884 (mtp-110) cc_final: 0.8566 (mmm160) REVERT: Q 137 ARG cc_start: 0.8289 (mmt180) cc_final: 0.7369 (mmm160) REVERT: R 21 TYR cc_start: 0.8480 (t80) cc_final: 0.7693 (t80) REVERT: R 24 LEU cc_start: 0.9288 (mt) cc_final: 0.8715 (mt) REVERT: R 31 ASN cc_start: 0.8770 (m-40) cc_final: 0.8513 (m110) REVERT: R 56 HIS cc_start: 0.8653 (t-90) cc_final: 0.8370 (t-170) REVERT: R 76 GLU cc_start: 0.9064 (tt0) cc_final: 0.8745 (tp30) REVERT: R 84 TYR cc_start: 0.7131 (OUTLIER) cc_final: 0.6786 (m-10) REVERT: R 108 GLU cc_start: 0.8676 (mt-10) cc_final: 0.7895 (tp30) REVERT: R 119 LEU cc_start: 0.6993 (mt) cc_final: 0.6793 (tp) REVERT: S 60 GLU cc_start: 0.5723 (mt-10) cc_final: 0.5443 (mt-10) REVERT: S 71 GLN cc_start: 0.8389 (mm-40) cc_final: 0.8072 (tp40) REVERT: S 75 ASN cc_start: 0.5926 (OUTLIER) cc_final: 0.5522 (t0) REVERT: S 88 ARG cc_start: 0.8245 (tpp-160) cc_final: 0.7115 (tpp-160) REVERT: S 94 ASP cc_start: 0.6952 (OUTLIER) cc_final: 0.6550 (p0) REVERT: S 104 ASN cc_start: 0.8669 (m-40) cc_final: 0.8331 (t0) REVERT: S 129 TRP cc_start: 0.7648 (m100) cc_final: 0.7412 (m100) REVERT: S 137 HIS cc_start: 0.8273 (OUTLIER) cc_final: 0.7481 (m-70) REVERT: S 139 LYS cc_start: 0.7475 (tttt) cc_final: 0.6851 (tttm) REVERT: T 28 LEU cc_start: 0.8003 (tt) cc_final: 0.7297 (tp) REVERT: T 33 TYR cc_start: 0.8047 (m-80) cc_final: 0.7793 (m-80) REVERT: T 38 LYS cc_start: 0.6755 (mmtt) cc_final: 0.5558 (mmmm) REVERT: T 43 ASN cc_start: 0.7656 (m-40) cc_final: 0.7255 (t0) REVERT: T 44 GLU cc_start: 0.8648 (OUTLIER) cc_final: 0.8409 (pm20) REVERT: T 56 LYS cc_start: 0.8322 (mptt) cc_final: 0.7915 (mmtm) REVERT: T 63 ARG cc_start: 0.9144 (OUTLIER) cc_final: 0.8863 (tmm-80) REVERT: T 70 GLN cc_start: 0.8913 (pt0) cc_final: 0.8504 (mt0) REVERT: T 110 LYS cc_start: 0.8822 (mttt) cc_final: 0.8513 (mttt) REVERT: T 126 ASP cc_start: 0.7312 (m-30) cc_final: 0.6813 (t70) REVERT: U 21 LYS cc_start: 0.7257 (mptt) cc_final: 0.7026 (mmmm) REVERT: U 25 ASN cc_start: 0.9195 (OUTLIER) cc_final: 0.8434 (m-40) REVERT: U 43 LYS cc_start: 0.8956 (ttmt) cc_final: 0.8666 (tptp) REVERT: U 78 THR cc_start: 0.8938 (p) cc_final: 0.8731 (p) REVERT: U 82 TYR cc_start: 0.8918 (m-80) cc_final: 0.8500 (m-80) REVERT: U 84 MET cc_start: 0.8870 (OUTLIER) cc_final: 0.8215 (tpp) REVERT: U 112 VAL cc_start: 0.8891 (t) cc_final: 0.8494 (m) REVERT: U 113 ASP cc_start: 0.8702 (t70) cc_final: 0.8288 (t0) REVERT: U 115 GLU cc_start: 0.7291 (tm-30) cc_final: 0.6930 (tm-30) REVERT: Z 51 MET cc_start: 0.7342 (mmm) cc_final: 0.7003 (mtt) REVERT: Z 100 ILE cc_start: 0.6509 (mp) cc_final: 0.5963 (mm) REVERT: c 11 LYS cc_start: 0.8582 (tmmt) cc_final: 0.8334 (tptp) REVERT: c 40 ILE cc_start: 0.7815 (OUTLIER) cc_final: 0.7330 (pt) REVERT: c 49 ARG cc_start: 0.8423 (ttm170) cc_final: 0.7933 (ttp-110) REVERT: c 56 LEU cc_start: 0.8601 (OUTLIER) cc_final: 0.8353 (pp) REVERT: d 40 ARG cc_start: 0.8940 (OUTLIER) cc_final: 0.7570 (ppp80) REVERT: d 49 ASP cc_start: 0.8783 (OUTLIER) cc_final: 0.8501 (m-30) REVERT: f 94 LYS cc_start: 0.7658 (OUTLIER) cc_final: 0.7250 (pptt) REVERT: f 120 GLU cc_start: 0.6083 (OUTLIER) cc_final: 0.5839 (tm-30) REVERT: f 132 ASN cc_start: 0.6832 (m-40) cc_final: 0.6624 (p0) REVERT: g 15 GLU cc_start: 0.7148 (mt-10) cc_final: 0.6617 (mt-10) REVERT: g 52 GLU cc_start: 0.7178 (OUTLIER) cc_final: 0.6408 (pp20) REVERT: g 86 TRP cc_start: 0.8576 (m100) cc_final: 0.8162 (m100) REVERT: g 93 TRP cc_start: 0.8988 (m100) cc_final: 0.8667 (m100) REVERT: g 133 ARG cc_start: 0.7486 (OUTLIER) cc_final: 0.6663 (mtm180) REVERT: g 135 TRP cc_start: 0.8412 (m100) cc_final: 0.7662 (m100) REVERT: g 143 TYR cc_start: 0.8498 (OUTLIER) cc_final: 0.8152 (m-80) REVERT: g 179 MET cc_start: 0.6842 (mmm) cc_final: 0.6294 (mmm) REVERT: g 205 TYR cc_start: 0.8702 (m-80) cc_final: 0.7964 (m-80) REVERT: g 227 ILE cc_start: 0.6926 (mt) cc_final: 0.6515 (tt) REVERT: g 280 GLU cc_start: 0.8759 (mt-10) cc_final: 0.8360 (tp30) REVERT: g 285 PHE cc_start: 0.4743 (m-80) cc_final: 0.4522 (m-80) REVERT: g 295 HIS cc_start: 0.8573 (p-80) cc_final: 0.8338 (p90) REVERT: g 314 ASP cc_start: 0.9242 (t70) cc_final: 0.8488 (t0) REVERT: h 12 ARG cc_start: 0.6991 (mpt180) cc_final: 0.6393 (mtt-85) REVERT: i 38 ILE cc_start: 0.8337 (mm) cc_final: 0.8029 (mm) REVERT: i 39 THR cc_start: 0.7677 (OUTLIER) cc_final: 0.7448 (p) REVERT: i 46 ARG cc_start: 0.7221 (ttp80) cc_final: 0.6908 (ttp80) REVERT: i 55 ASN cc_start: 0.7399 (m-40) cc_final: 0.6554 (t0) REVERT: i 57 ARG cc_start: 0.8041 (mtt-85) cc_final: 0.7716 (mmt90) REVERT: i 62 ARG cc_start: 0.7356 (OUTLIER) cc_final: 0.6805 (tmm-80) REVERT: j 27 HIS cc_start: 0.7579 (OUTLIER) cc_final: 0.7128 (p-80) REVERT: j 29 ARG cc_start: 0.8862 (ttp80) cc_final: 0.8575 (ptm160) REVERT: j 41 THR cc_start: 0.7271 (p) cc_final: 0.6793 (p) REVERT: j 52 LYS cc_start: 0.7961 (tttp) cc_final: 0.7605 (ttpt) REVERT: j 53 ARG cc_start: 0.8163 (mpt-90) cc_final: 0.7678 (mtp180) outliers start: 433 outliers final: 201 residues processed: 1444 average time/residue: 0.7949 time to fit residues: 1906.7240 Evaluate side-chains 1285 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 1007 time to evaluate : 4.597 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 8 ASP Chi-restraints excluded: chain A residue 9 LEU Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 135 GLU Chi-restraints excluded: chain A residue 137 SER Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 173 ILE Chi-restraints excluded: chain B residue 22 ASP Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 164 ILE Chi-restraints excluded: chain B residue 171 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 196 GLU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 92 GLN Chi-restraints excluded: chain C residue 95 THR Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain C residue 122 THR Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 195 LEU Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 250 ASP Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 80 THR Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 181 VAL Chi-restraints excluded: chain E residue 194 THR Chi-restraints excluded: chain E residue 196 VAL Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 225 VAL Chi-restraints excluded: chain E residue 247 THR Chi-restraints excluded: chain E residue 248 ILE Chi-restraints excluded: chain G residue 40 SER Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 79 LYS Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 121 ILE Chi-restraints excluded: chain G residue 127 ASP Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 190 GLN Chi-restraints excluded: chain H residue 15 GLU Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 99 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 110 GLN Chi-restraints excluded: chain H residue 111 LYS Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 119 GLN Chi-restraints excluded: chain I residue 157 VAL Chi-restraints excluded: chain I residue 170 ILE Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 196 ARG Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 19 TYR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 69 ARG Chi-restraints excluded: chain J residue 96 VAL Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 103 ASP Chi-restraints excluded: chain J residue 110 GLN Chi-restraints excluded: chain J residue 122 VAL Chi-restraints excluded: chain J residue 123 HIS Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 142 ASN Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 157 ASP Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 87 ARG Chi-restraints excluded: chain L residue 116 ARG Chi-restraints excluded: chain L residue 129 ARG Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 88 LEU Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 121 ARG Chi-restraints excluded: chain N residue 132 VAL Chi-restraints excluded: chain N residue 142 GLU Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 71 CYS Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 27 LYS Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 20 THR Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 40 VAL Chi-restraints excluded: chain W residue 61 ILE Chi-restraints excluded: chain W residue 66 ASN Chi-restraints excluded: chain W residue 104 LEU Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 77 ILE Chi-restraints excluded: chain X residue 94 ASN Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 81 ASP Chi-restraints excluded: chain Y residue 124 SER Chi-restraints excluded: chain a residue 5 ARG Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 37 LYS Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 80 HIS Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 65 THR Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 37 ARG Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 83 THR Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 101 GLN Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 165 ASN Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 202 LEU Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 51 GLU Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 74 HIS Chi-restraints excluded: chain F residue 101 MET Chi-restraints excluded: chain F residue 106 ASN Chi-restraints excluded: chain F residue 150 ARG Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 163 ASP Chi-restraints excluded: chain K residue 7 ASP Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain K residue 74 VAL Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain P residue 40 ARG Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 89 MET Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 37 THR Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 105 LEU Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 84 TYR Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 21 ASN Chi-restraints excluded: chain S residue 41 ARG Chi-restraints excluded: chain S residue 61 LEU Chi-restraints excluded: chain S residue 75 ASN Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 94 ASP Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain T residue 44 GLU Chi-restraints excluded: chain T residue 61 VAL Chi-restraints excluded: chain T residue 63 ARG Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 84 MET Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain Z residue 60 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 40 ILE Chi-restraints excluded: chain c residue 52 ASP Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 21 CYS Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain d residue 49 ASP Chi-restraints excluded: chain d residue 54 LYS Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain f residue 120 GLU Chi-restraints excluded: chain g residue 22 THR Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 133 ARG Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 299 LEU Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 10 THR Chi-restraints excluded: chain i residue 39 THR Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain j residue 27 HIS Chi-restraints excluded: chain j residue 105 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 335 optimal weight: 4.9990 chunk 187 optimal weight: 8.9990 chunk 502 optimal weight: 20.0000 chunk 411 optimal weight: 0.8980 chunk 166 optimal weight: 20.0000 chunk 604 optimal weight: 1.9990 chunk 653 optimal weight: 2.9990 chunk 538 optimal weight: 10.0000 chunk 599 optimal weight: 20.0000 chunk 206 optimal weight: 5.9990 chunk 485 optimal weight: 0.8980 overall best weight: 2.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 193 GLN ** B 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 101 HIS B 209 ASN C 80 ASN E 50 ASN E 57 ASN E 67 GLN E 259 HIS ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 170 GLN I 116 HIS ** L 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 106 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 21 ASN O 24 ASN O 99 GLN V 3 ASN V 70 ASN W 15 ASN W 56 HIS ** W 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 120 HIS ** X 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 42 ASN D 162 GLN D 165 ASN ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 85 HIS P 70 ASN ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 95 HIS R 105 GLN ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 321 GLN i 85 GLN i 93 HIS j 34 ASN ** j 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 84 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8433 moved from start: 0.3502 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.095 82783 Z= 0.204 Angle : 0.723 14.169 120359 Z= 0.368 Chirality : 0.041 0.319 15001 Planarity : 0.006 0.131 8739 Dihedral : 25.756 179.631 33344 Min Nonbonded Distance : 1.851 Molprobity Statistics. All-atom Clashscore : 16.80 Ramachandran Plot: Outliers : 1.94 % Allowed : 10.53 % Favored : 87.54 % Rotamer: Outliers : 8.39 % Allowed : 25.13 % Favored : 66.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.60 (0.12), residues: 4959 helix: 1.75 (0.13), residues: 1540 sheet: -1.49 (0.16), residues: 900 loop : -2.88 (0.11), residues: 2519 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP A 195 HIS 0.015 0.001 HIS F 74 PHE 0.055 0.002 PHE D 24 TYR 0.054 0.002 TYR I 183 ARG 0.008 0.001 ARG K 8 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1493 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 359 poor density : 1134 time to evaluate : 4.627 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 THR cc_start: 0.8669 (OUTLIER) cc_final: 0.8417 (t) REVERT: A 8 ASP cc_start: 0.8179 (OUTLIER) cc_final: 0.7649 (p0) REVERT: A 38 TYR cc_start: 0.8287 (t80) cc_final: 0.7503 (t80) REVERT: A 55 GLU cc_start: 0.9463 (mt-10) cc_final: 0.9260 (mt-10) REVERT: A 71 GLU cc_start: 0.8700 (tt0) cc_final: 0.8455 (pp20) REVERT: A 72 ASP cc_start: 0.8884 (t0) cc_final: 0.8428 (t0) REVERT: A 73 VAL cc_start: 0.9404 (t) cc_final: 0.9180 (p) REVERT: A 120 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.9151 (tt) REVERT: B 22 ASP cc_start: 0.7470 (OUTLIER) cc_final: 0.7171 (t70) REVERT: B 24 PHE cc_start: 0.8960 (m-10) cc_final: 0.8700 (m-10) REVERT: B 28 GLU cc_start: 0.8276 (OUTLIER) cc_final: 0.7636 (mm-30) REVERT: B 47 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.7886 (pt) REVERT: B 67 GLU cc_start: 0.8484 (tt0) cc_final: 0.8209 (tp30) REVERT: B 79 HIS cc_start: 0.8782 (m-70) cc_final: 0.8470 (m90) REVERT: B 99 ASN cc_start: 0.8268 (OUTLIER) cc_final: 0.7455 (m-40) REVERT: B 134 VAL cc_start: 0.9048 (t) cc_final: 0.8837 (m) REVERT: C 51 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.8156 (mmtp) REVERT: C 69 LYS cc_start: 0.8133 (mttt) cc_final: 0.7545 (mmmt) REVERT: C 71 PHE cc_start: 0.9058 (t80) cc_final: 0.8763 (t80) REVERT: C 83 ASP cc_start: 0.8637 (m-30) cc_final: 0.7518 (p0) REVERT: C 100 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7557 (tpp80) REVERT: C 124 LYS cc_start: 0.8888 (pttt) cc_final: 0.8602 (tptp) REVERT: C 131 ARG cc_start: 0.8948 (mtm110) cc_final: 0.8544 (ptp-110) REVERT: C 142 ILE cc_start: 0.9499 (OUTLIER) cc_final: 0.9137 (pt) REVERT: C 186 SER cc_start: 0.9114 (OUTLIER) cc_final: 0.8744 (t) REVERT: C 194 GLN cc_start: 0.9433 (mm110) cc_final: 0.9215 (mm110) REVERT: C 220 PHE cc_start: 0.9340 (t80) cc_final: 0.9012 (t80) REVERT: C 234 LEU cc_start: 0.8876 (OUTLIER) cc_final: 0.8540 (mm) REVERT: C 245 MET cc_start: 0.9005 (mmm) cc_final: 0.8521 (mmt) REVERT: E 10 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.8202 (mttm) REVERT: E 19 MET cc_start: 0.8658 (mmm) cc_final: 0.8418 (mmt) REVERT: E 23 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.7994 (mm) REVERT: E 37 LYS cc_start: 0.8971 (OUTLIER) cc_final: 0.8647 (mtpt) REVERT: E 47 PHE cc_start: 0.9179 (t80) cc_final: 0.8934 (t80) REVERT: E 93 GLU cc_start: 0.9285 (mm-30) cc_final: 0.8557 (mm-30) REVERT: E 96 ASN cc_start: 0.8756 (m110) cc_final: 0.8147 (t0) REVERT: E 103 TYR cc_start: 0.9090 (m-80) cc_final: 0.8406 (m-80) REVERT: E 115 THR cc_start: 0.8762 (p) cc_final: 0.8549 (t) REVERT: E 182 TYR cc_start: 0.8812 (t80) cc_final: 0.8335 (t80) REVERT: E 192 VAL cc_start: 0.9234 (OUTLIER) cc_final: 0.9031 (p) REVERT: E 206 ASP cc_start: 0.8774 (m-30) cc_final: 0.8442 (m-30) REVERT: E 224 ASN cc_start: 0.8935 (m-40) cc_final: 0.8638 (t0) REVERT: E 230 GLU cc_start: 0.9136 (mt-10) cc_final: 0.8814 (mm-30) REVERT: E 251 GLU cc_start: 0.9042 (OUTLIER) cc_final: 0.8330 (tm-30) REVERT: G 1 MET cc_start: 0.8838 (mmm) cc_final: 0.7943 (ptp) REVERT: G 10 ASN cc_start: 0.7538 (m-40) cc_final: 0.6758 (t0) REVERT: G 12 THR cc_start: 0.7859 (OUTLIER) cc_final: 0.7533 (m) REVERT: G 17 GLU cc_start: 0.9039 (mt-10) cc_final: 0.8672 (tp30) REVERT: G 31 ARG cc_start: 0.8556 (ttm110) cc_final: 0.8270 (ttp80) REVERT: G 32 ILE cc_start: 0.8740 (OUTLIER) cc_final: 0.8263 (pt) REVERT: G 43 ASP cc_start: 0.8933 (OUTLIER) cc_final: 0.8691 (t0) REVERT: G 50 PHE cc_start: 0.7415 (m-80) cc_final: 0.6869 (m-80) REVERT: G 105 ASP cc_start: 0.7667 (m-30) cc_final: 0.6957 (t70) REVERT: G 112 ILE cc_start: 0.8994 (OUTLIER) cc_final: 0.8334 (tp) REVERT: G 190 GLN cc_start: 0.8761 (OUTLIER) cc_final: 0.8001 (tm-30) REVERT: G 218 GLU cc_start: 0.8793 (OUTLIER) cc_final: 0.8459 (pt0) REVERT: H 112 ARG cc_start: 0.8626 (OUTLIER) cc_final: 0.8249 (ptm160) REVERT: H 118 LEU cc_start: 0.9345 (tm) cc_final: 0.9101 (tt) REVERT: H 134 GLU cc_start: 0.8354 (mt-10) cc_final: 0.7749 (mm-30) REVERT: I 92 ARG cc_start: 0.9048 (mtm110) cc_final: 0.8811 (ptm-80) REVERT: I 96 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.9016 (tp) REVERT: I 112 TRP cc_start: 0.8151 (m-10) cc_final: 0.7754 (m-10) REVERT: I 119 GLN cc_start: 0.8798 (OUTLIER) cc_final: 0.7830 (tp-100) REVERT: I 123 LYS cc_start: 0.7025 (mptt) cc_final: 0.5449 (ttmt) REVERT: I 192 PHE cc_start: 0.8801 (m-80) cc_final: 0.8480 (m-10) REVERT: I 195 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7976 (ptp-110) REVERT: J 16 LYS cc_start: 0.9106 (mttt) cc_final: 0.8818 (mttp) REVERT: J 38 ASN cc_start: 0.8639 (t0) cc_final: 0.8026 (m110) REVERT: J 41 GLU cc_start: 0.9008 (mt-10) cc_final: 0.8570 (mt-10) REVERT: J 59 LEU cc_start: 0.9074 (mt) cc_final: 0.8830 (mm) REVERT: J 68 LYS cc_start: 0.8602 (mtmt) cc_final: 0.8254 (tttt) REVERT: J 69 ARG cc_start: 0.7600 (OUTLIER) cc_final: 0.7382 (mpt180) REVERT: J 99 LEU cc_start: 0.8288 (mt) cc_final: 0.8053 (mt) REVERT: J 106 GLU cc_start: 0.8414 (pp20) cc_final: 0.8182 (pp20) REVERT: J 109 LEU cc_start: 0.9290 (tp) cc_final: 0.9015 (tp) REVERT: J 114 TYR cc_start: 0.8777 (t80) cc_final: 0.8540 (t80) REVERT: J 141 VAL cc_start: 0.9492 (t) cc_final: 0.9270 (m) REVERT: J 150 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8489 (tm) REVERT: L 43 LYS cc_start: 0.8940 (mttt) cc_final: 0.8216 (tttm) REVERT: L 80 MET cc_start: 0.8287 (OUTLIER) cc_final: 0.7735 (pmm) REVERT: L 100 TYR cc_start: 0.9275 (m-80) cc_final: 0.8999 (m-10) REVERT: L 116 ARG cc_start: 0.8318 (OUTLIER) cc_final: 0.7740 (mmm160) REVERT: L 121 ASP cc_start: 0.8398 (m-30) cc_final: 0.7985 (m-30) REVERT: L 129 ARG cc_start: 0.9374 (OUTLIER) cc_final: 0.9074 (ttp80) REVERT: L 135 VAL cc_start: 0.9626 (t) cc_final: 0.9316 (m) REVERT: N 9 LYS cc_start: 0.9142 (mttt) cc_final: 0.8521 (tmtt) REVERT: N 21 ASN cc_start: 0.9277 (m-40) cc_final: 0.8971 (m110) REVERT: N 31 ASP cc_start: 0.8724 (m-30) cc_final: 0.8153 (p0) REVERT: N 35 GLU cc_start: 0.9432 (mm-30) cc_final: 0.9203 (mm-30) REVERT: N 42 ARG cc_start: 0.9000 (mtt180) cc_final: 0.8683 (tpp80) REVERT: N 62 GLN cc_start: 0.8877 (mt0) cc_final: 0.8649 (mm-40) REVERT: N 90 PHE cc_start: 0.9274 (m-80) cc_final: 0.9048 (m-80) REVERT: N 110 ASP cc_start: 0.8859 (m-30) cc_final: 0.8596 (m-30) REVERT: N 119 GLU cc_start: 0.8828 (mm-30) cc_final: 0.8545 (tm-30) REVERT: N 139 TRP cc_start: 0.8766 (m100) cc_final: 0.8448 (m100) REVERT: N 140 LYS cc_start: 0.9128 (tptt) cc_final: 0.8867 (tppt) REVERT: N 142 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7162 (pm20) REVERT: N 145 THR cc_start: 0.7458 (p) cc_final: 0.7018 (t) REVERT: O 51 ASP cc_start: 0.8392 (m-30) cc_final: 0.7536 (t70) REVERT: O 65 GLN cc_start: 0.9005 (mm110) cc_final: 0.8787 (mm110) REVERT: O 91 SER cc_start: 0.8185 (OUTLIER) cc_final: 0.7585 (t) REVERT: O 110 LEU cc_start: 0.8992 (mt) cc_final: 0.8664 (mp) REVERT: V 2 GLU cc_start: 0.8775 (tt0) cc_final: 0.8352 (tp30) REVERT: V 23 ILE cc_start: 0.9491 (mt) cc_final: 0.9290 (mt) REVERT: V 36 ILE cc_start: 0.9347 (mt) cc_final: 0.9123 (mp) REVERT: V 49 GLU cc_start: 0.9441 (mt-10) cc_final: 0.8914 (mp0) REVERT: V 50 TYR cc_start: 0.8310 (m-80) cc_final: 0.7884 (m-80) REVERT: V 72 LEU cc_start: 0.9432 (mt) cc_final: 0.8993 (mt) REVERT: V 75 GLN cc_start: 0.8594 (OUTLIER) cc_final: 0.8281 (mp10) REVERT: V 79 LEU cc_start: 0.8906 (mt) cc_final: 0.8584 (mt) REVERT: V 85 TYR cc_start: 0.8882 (m-80) cc_final: 0.8483 (p90) REVERT: W 3 ARG cc_start: 0.9102 (ttm110) cc_final: 0.8834 (mtp-110) REVERT: W 25 VAL cc_start: 0.9168 (OUTLIER) cc_final: 0.8858 (m) REVERT: W 72 CYS cc_start: 0.9173 (OUTLIER) cc_final: 0.8694 (t) REVERT: W 87 GLU cc_start: 0.9123 (mm-30) cc_final: 0.8896 (mp0) REVERT: W 115 GLU cc_start: 0.9104 (tm-30) cc_final: 0.8771 (tm-30) REVERT: X 60 GLU cc_start: 0.8353 (mt-10) cc_final: 0.8009 (mt-10) REVERT: X 75 GLN cc_start: 0.9403 (tt0) cc_final: 0.9027 (tm-30) REVERT: X 97 ASP cc_start: 0.8713 (t0) cc_final: 0.8504 (t0) REVERT: X 100 ASP cc_start: 0.8155 (m-30) cc_final: 0.7838 (m-30) REVERT: X 130 VAL cc_start: 0.8564 (OUTLIER) cc_final: 0.8131 (p) REVERT: Y 42 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8716 (tm-30) REVERT: Y 46 GLU cc_start: 0.8500 (OUTLIER) cc_final: 0.7878 (pm20) REVERT: Y 53 ASP cc_start: 0.9252 (OUTLIER) cc_final: 0.8870 (p0) REVERT: Y 78 SER cc_start: 0.8495 (t) cc_final: 0.8054 (p) REVERT: Y 79 VAL cc_start: 0.8933 (t) cc_final: 0.8698 (t) REVERT: Y 99 LYS cc_start: 0.7870 (tmtt) cc_final: 0.7587 (ttmm) REVERT: a 5 ARG cc_start: 0.8912 (OUTLIER) cc_final: 0.8126 (mpt-90) REVERT: a 7 SER cc_start: 0.9350 (m) cc_final: 0.9085 (p) REVERT: a 19 LYS cc_start: 0.8847 (mmtt) cc_final: 0.8525 (mmtp) REVERT: a 25 ASN cc_start: 0.8845 (t0) cc_final: 0.8633 (t0) REVERT: a 33 ASP cc_start: 0.9097 (OUTLIER) cc_final: 0.8753 (m-30) REVERT: a 68 TYR cc_start: 0.9108 (m-80) cc_final: 0.8834 (m-80) REVERT: a 73 TYR cc_start: 0.8613 (m-80) cc_final: 0.8402 (m-10) REVERT: e 20 LYS cc_start: 0.9214 (tmtt) cc_final: 0.8961 (tptt) REVERT: e 26 LYS cc_start: 0.8192 (mmtp) cc_final: 0.7978 (mtmt) REVERT: e 29 GLN cc_start: 0.8542 (mm-40) cc_final: 0.7906 (pm20) REVERT: D 18 TYR cc_start: 0.9149 (t80) cc_final: 0.8809 (t80) REVERT: D 20 GLU cc_start: 0.9074 (mt-10) cc_final: 0.8602 (mt-10) REVERT: D 101 GLN cc_start: 0.9192 (OUTLIER) cc_final: 0.8800 (mm110) REVERT: D 169 GLU cc_start: 0.8598 (OUTLIER) cc_final: 0.8367 (tt0) REVERT: D 178 ARG cc_start: 0.7533 (OUTLIER) cc_final: 0.6880 (ptm160) REVERT: D 213 GLU cc_start: 0.6946 (mt-10) cc_final: 0.6354 (pp20) REVERT: F 71 TYR cc_start: 0.7194 (m-80) cc_final: 0.6128 (m-80) REVERT: F 72 VAL cc_start: 0.7922 (OUTLIER) cc_final: 0.7699 (p) REVERT: F 100 MET cc_start: 0.8246 (mtm) cc_final: 0.7605 (ttm) REVERT: F 115 ILE cc_start: 0.9421 (mt) cc_final: 0.9165 (tt) REVERT: F 146 GLU cc_start: 0.7084 (mt-10) cc_final: 0.6722 (mt-10) REVERT: F 158 ARG cc_start: 0.8021 (OUTLIER) cc_final: 0.7801 (ttp80) REVERT: F 199 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8303 (mm-30) REVERT: F 205 LYS cc_start: 0.8790 (pttm) cc_final: 0.8451 (mmmm) REVERT: K 1 MET cc_start: 0.4983 (mmm) cc_final: 0.3886 (mtm) REVERT: K 6 GLU cc_start: 0.8441 (pm20) cc_final: 0.8144 (pm20) REVERT: K 54 PHE cc_start: 0.8204 (m-10) cc_final: 0.7688 (m-80) REVERT: K 61 TRP cc_start: 0.8589 (m100) cc_final: 0.8181 (m100) REVERT: K 69 THR cc_start: 0.7189 (p) cc_final: 0.6969 (t) REVERT: K 71 GLU cc_start: 0.8435 (pt0) cc_final: 0.8192 (pt0) REVERT: K 76 LEU cc_start: 0.7801 (tp) cc_final: 0.7571 (tp) REVERT: M 47 ARG cc_start: 0.7997 (mmm-85) cc_final: 0.7284 (mtm180) REVERT: M 61 GLU cc_start: 0.4820 (mp0) cc_final: 0.4582 (mp0) REVERT: M 74 GLU cc_start: 0.5690 (tp30) cc_final: 0.5227 (tm-30) REVERT: P 36 LEU cc_start: 0.7442 (mt) cc_final: 0.6912 (tp) REVERT: P 79 HIS cc_start: 0.8172 (OUTLIER) cc_final: 0.7433 (m90) REVERT: P 83 MET cc_start: 0.8176 (mmm) cc_final: 0.7813 (mmm) REVERT: P 84 ILE cc_start: 0.8798 (OUTLIER) cc_final: 0.8041 (mm) REVERT: P 111 MET cc_start: 0.6185 (mmt) cc_final: 0.5384 (mmt) REVERT: P 114 HIS cc_start: 0.8610 (m90) cc_final: 0.7984 (m90) REVERT: P 115 TYR cc_start: 0.6360 (m-80) cc_final: 0.5960 (m-80) REVERT: Q 26 LYS cc_start: 0.7782 (mttt) cc_final: 0.7261 (tptt) REVERT: Q 28 LEU cc_start: 0.8730 (tp) cc_final: 0.8478 (tp) REVERT: Q 46 PHE cc_start: 0.8609 (t80) cc_final: 0.8088 (t80) REVERT: Q 50 GLU cc_start: 0.7861 (mt-10) cc_final: 0.7502 (mt-10) REVERT: Q 52 LEU cc_start: 0.8525 (OUTLIER) cc_final: 0.8065 (mp) REVERT: Q 53 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8349 (mt) REVERT: Q 60 PHE cc_start: 0.8352 (m-80) cc_final: 0.7270 (m-80) REVERT: Q 64 ASP cc_start: 0.7732 (m-30) cc_final: 0.7413 (m-30) REVERT: Q 122 ARG cc_start: 0.8869 (OUTLIER) cc_final: 0.7713 (mtm110) REVERT: R 24 LEU cc_start: 0.9291 (mt) cc_final: 0.8738 (mt) REVERT: R 31 ASN cc_start: 0.8630 (m-40) cc_final: 0.8343 (m-40) REVERT: R 56 HIS cc_start: 0.8617 (t-90) cc_final: 0.8342 (t-170) REVERT: R 76 GLU cc_start: 0.9020 (tt0) cc_final: 0.8820 (tp30) REVERT: R 84 TYR cc_start: 0.7175 (OUTLIER) cc_final: 0.6815 (m-10) REVERT: R 108 GLU cc_start: 0.8653 (mt-10) cc_final: 0.7893 (tp30) REVERT: S 30 TYR cc_start: 0.8070 (m-80) cc_final: 0.7748 (m-80) REVERT: S 75 ASN cc_start: 0.6189 (OUTLIER) cc_final: 0.5959 (t0) REVERT: S 84 TRP cc_start: 0.8153 (t-100) cc_final: 0.7952 (t-100) REVERT: S 88 ARG cc_start: 0.8273 (tpp-160) cc_final: 0.7065 (tpp-160) REVERT: S 94 ASP cc_start: 0.6750 (OUTLIER) cc_final: 0.6359 (p0) REVERT: S 98 TYR cc_start: 0.7211 (t80) cc_final: 0.6966 (t80) REVERT: S 104 ASN cc_start: 0.8626 (m-40) cc_final: 0.8308 (t0) REVERT: S 137 HIS cc_start: 0.8152 (OUTLIER) cc_final: 0.7417 (m-70) REVERT: T 28 LEU cc_start: 0.7853 (tt) cc_final: 0.7524 (tp) REVERT: T 29 GLU cc_start: 0.7413 (mp0) cc_final: 0.7175 (mp0) REVERT: T 33 TYR cc_start: 0.8069 (m-80) cc_final: 0.7783 (m-80) REVERT: T 38 LYS cc_start: 0.6668 (mmtt) cc_final: 0.5546 (mmmm) REVERT: T 43 ASN cc_start: 0.7624 (m-40) cc_final: 0.7208 (t0) REVERT: T 56 LYS cc_start: 0.8333 (mptt) cc_final: 0.7829 (mmtt) REVERT: T 63 ARG cc_start: 0.9109 (OUTLIER) cc_final: 0.8437 (ttt-90) REVERT: T 70 GLN cc_start: 0.8875 (pt0) cc_final: 0.8401 (mt0) REVERT: T 126 ASP cc_start: 0.6908 (m-30) cc_final: 0.6706 (t70) REVERT: U 21 LYS cc_start: 0.7235 (mptt) cc_final: 0.7021 (mmmm) REVERT: U 25 ASN cc_start: 0.9166 (OUTLIER) cc_final: 0.8392 (m-40) REVERT: U 43 LYS cc_start: 0.8977 (ttmt) cc_final: 0.8767 (tptp) REVERT: U 80 ASP cc_start: 0.8910 (t0) cc_final: 0.8671 (t0) REVERT: U 82 TYR cc_start: 0.8870 (m-80) cc_final: 0.8270 (m-80) REVERT: U 112 VAL cc_start: 0.8832 (t) cc_final: 0.8355 (m) REVERT: U 113 ASP cc_start: 0.8686 (t70) cc_final: 0.8291 (t0) REVERT: U 115 GLU cc_start: 0.7300 (tm-30) cc_final: 0.6913 (tm-30) REVERT: Z 51 MET cc_start: 0.6963 (mmm) cc_final: 0.6625 (mtt) REVERT: Z 80 LEU cc_start: 0.6856 (OUTLIER) cc_final: 0.6617 (mt) REVERT: c 21 SER cc_start: 0.8903 (p) cc_final: 0.8669 (m) REVERT: c 32 PHE cc_start: 0.5412 (OUTLIER) cc_final: 0.4945 (p90) REVERT: c 34 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7503 (pp20) REVERT: c 40 ILE cc_start: 0.7678 (OUTLIER) cc_final: 0.7417 (pt) REVERT: c 49 ARG cc_start: 0.8383 (ttm170) cc_final: 0.7895 (ttp-110) REVERT: c 56 LEU cc_start: 0.8650 (OUTLIER) cc_final: 0.8284 (pp) REVERT: d 40 ARG cc_start: 0.8821 (OUTLIER) cc_final: 0.7708 (ppp80) REVERT: d 54 LYS cc_start: 0.8742 (OUTLIER) cc_final: 0.8442 (mppt) REVERT: f 94 LYS cc_start: 0.7630 (OUTLIER) cc_final: 0.7115 (tttt) REVERT: f 120 GLU cc_start: 0.6202 (OUTLIER) cc_final: 0.5678 (tm-30) REVERT: g 18 ASN cc_start: 0.8440 (m-40) cc_final: 0.8156 (p0) REVERT: g 86 TRP cc_start: 0.8421 (m100) cc_final: 0.8121 (m100) REVERT: g 93 TRP cc_start: 0.9028 (m100) cc_final: 0.8810 (m100) REVERT: g 135 TRP cc_start: 0.8353 (m100) cc_final: 0.7600 (m100) REVERT: g 143 TYR cc_start: 0.8444 (OUTLIER) cc_final: 0.8129 (m-80) REVERT: g 179 MET cc_start: 0.6722 (mmm) cc_final: 0.6161 (mmm) REVERT: g 205 TYR cc_start: 0.8649 (m-80) cc_final: 0.7930 (m-80) REVERT: g 227 ILE cc_start: 0.7009 (mt) cc_final: 0.6612 (tt) REVERT: g 248 PHE cc_start: 0.8384 (m-80) cc_final: 0.8175 (m-10) REVERT: g 280 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8350 (tp30) REVERT: g 285 PHE cc_start: 0.4536 (m-80) cc_final: 0.4310 (m-80) REVERT: g 314 ASP cc_start: 0.8875 (t70) cc_final: 0.8389 (p0) REVERT: h 12 ARG cc_start: 0.6868 (OUTLIER) cc_final: 0.6412 (mtt180) REVERT: i 55 ASN cc_start: 0.7391 (m-40) cc_final: 0.6544 (t0) REVERT: i 57 ARG cc_start: 0.7900 (mtt-85) cc_final: 0.7552 (mmt90) REVERT: i 61 ILE cc_start: 0.7756 (mt) cc_final: 0.7456 (tp) REVERT: i 62 ARG cc_start: 0.7031 (OUTLIER) cc_final: 0.6512 (tmm-80) REVERT: i 64 LYS cc_start: 0.7384 (mttt) cc_final: 0.7000 (ttmm) REVERT: j 27 HIS cc_start: 0.7468 (OUTLIER) cc_final: 0.6953 (p-80) REVERT: j 29 ARG cc_start: 0.8861 (ttp80) cc_final: 0.8590 (ptm160) REVERT: j 32 GLN cc_start: 0.8260 (tt0) cc_final: 0.7386 (tp-100) REVERT: j 53 ARG cc_start: 0.8228 (mpt-90) cc_final: 0.7696 (mtp180) REVERT: j 56 LYS cc_start: 0.8551 (tttt) cc_final: 0.7854 (tptp) REVERT: j 68 ILE cc_start: 0.6830 (mm) cc_final: 0.6563 (mm) outliers start: 359 outliers final: 186 residues processed: 1356 average time/residue: 0.8069 time to fit residues: 1821.0573 Evaluate side-chains 1264 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 1007 time to evaluate : 4.476 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 8 ASP Chi-restraints excluded: chain A residue 9 LEU Chi-restraints excluded: chain A residue 33 GLN Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 173 ILE Chi-restraints excluded: chain B residue 22 ASP Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 99 ASN Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 196 GLU Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 51 LYS Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 167 CYS Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 250 ASP Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 60 GLU Chi-restraints excluded: chain E residue 123 LEU Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 214 LEU Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 251 GLU Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 40 SER Chi-restraints excluded: chain G residue 43 ASP Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 121 ILE Chi-restraints excluded: chain G residue 127 ASP Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain G residue 190 GLN Chi-restraints excluded: chain G residue 218 GLU Chi-restraints excluded: chain H residue 27 LEU Chi-restraints excluded: chain H residue 71 HIS Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 99 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 119 GLN Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 196 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 69 ARG Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 110 GLN Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain J residue 150 LEU Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 87 ARG Chi-restraints excluded: chain L residue 116 ARG Chi-restraints excluded: chain L residue 129 ARG Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 142 GLU Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 136 ARG Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 72 CYS Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 77 ILE Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 7 ILE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 64 TYR Chi-restraints excluded: chain Y residue 81 ASP Chi-restraints excluded: chain Y residue 124 SER Chi-restraints excluded: chain a residue 5 ARG Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 37 LYS Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 80 HIS Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain D residue 17 PHE Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 92 HIS Chi-restraints excluded: chain D residue 101 GLN Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 156 PHE Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 52 ASP Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 98 SER Chi-restraints excluded: chain F residue 158 ARG Chi-restraints excluded: chain F residue 163 ASP Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain K residue 17 GLN Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain K residue 57 THR Chi-restraints excluded: chain K residue 63 TYR Chi-restraints excluded: chain K residue 67 THR Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 84 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 89 MET Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 84 TYR Chi-restraints excluded: chain R residue 95 HIS Chi-restraints excluded: chain R residue 98 ASP Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 41 ARG Chi-restraints excluded: chain S residue 75 ASN Chi-restraints excluded: chain S residue 94 ASP Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain T residue 23 GLN Chi-restraints excluded: chain T residue 61 VAL Chi-restraints excluded: chain T residue 63 ARG Chi-restraints excluded: chain T residue 94 VAL Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain Z residue 60 VAL Chi-restraints excluded: chain Z residue 80 LEU Chi-restraints excluded: chain c residue 16 LEU Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 40 ILE Chi-restraints excluded: chain c residue 52 ASP Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 16 LYS Chi-restraints excluded: chain d residue 26 SER Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain d residue 46 LYS Chi-restraints excluded: chain d residue 54 LYS Chi-restraints excluded: chain f residue 85 TYR Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain f residue 120 GLU Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 121 SER Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 202 HIS Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 299 LEU Chi-restraints excluded: chain g residue 304 ASP Chi-restraints excluded: chain g residue 315 ASN Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 10 THR Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 46 ARG Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain j residue 27 HIS Chi-restraints excluded: chain j residue 71 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 597 optimal weight: 10.0000 chunk 454 optimal weight: 6.9990 chunk 313 optimal weight: 10.0000 chunk 66 optimal weight: 30.0000 chunk 288 optimal weight: 7.9990 chunk 406 optimal weight: 9.9990 chunk 607 optimal weight: 2.9990 chunk 642 optimal weight: 0.0980 chunk 317 optimal weight: 7.9990 chunk 575 optimal weight: 10.0000 chunk 173 optimal weight: 20.0000 overall best weight: 5.2188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 99 ASN B 101 HIS ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 157 HIS C 194 GLN ** E 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 188 ASN E 197 HIS ** G 139 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 161 HIS I 111 GLN I 119 GLN L 106 ASN ** V 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 66 ASN ** W 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 80 HIS D 159 HIS ** D 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 174 HIS ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 HIS F 106 ASN F 202 ASN K 29 GLN ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 70 ASN ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 127 HIS S 137 HIS ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 321 GLN i 93 HIS ** j 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 65 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8471 moved from start: 0.4107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.089 82783 Z= 0.321 Angle : 0.766 14.622 120359 Z= 0.387 Chirality : 0.043 0.302 15001 Planarity : 0.006 0.133 8739 Dihedral : 25.667 179.926 33268 Min Nonbonded Distance : 1.765 Molprobity Statistics. All-atom Clashscore : 21.12 Ramachandran Plot: Outliers : 1.79 % Allowed : 10.57 % Favored : 87.64 % Rotamer: Outliers : 9.07 % Allowed : 26.18 % Favored : 64.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.59 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.12), residues: 4959 helix: 1.26 (0.13), residues: 1557 sheet: -1.45 (0.17), residues: 867 loop : -2.75 (0.11), residues: 2535 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 195 HIS 0.037 0.002 HIS R 95 PHE 0.059 0.002 PHE D 24 TYR 0.058 0.002 TYR N 128 ARG 0.007 0.001 ARG O 107 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1405 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 388 poor density : 1017 time to evaluate : 4.528 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 ASP cc_start: 0.8182 (OUTLIER) cc_final: 0.7513 (p0) REVERT: A 31 VAL cc_start: 0.8537 (OUTLIER) cc_final: 0.8251 (t) REVERT: A 38 TYR cc_start: 0.8409 (t80) cc_final: 0.7768 (t80) REVERT: A 71 GLU cc_start: 0.8673 (OUTLIER) cc_final: 0.8445 (pp20) REVERT: A 72 ASP cc_start: 0.8941 (t0) cc_final: 0.8593 (t0) REVERT: A 120 LEU cc_start: 0.9528 (OUTLIER) cc_final: 0.9194 (tt) REVERT: B 22 ASP cc_start: 0.7506 (OUTLIER) cc_final: 0.7213 (t70) REVERT: B 28 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7819 (mm-30) REVERT: B 47 LEU cc_start: 0.8496 (OUTLIER) cc_final: 0.7919 (pt) REVERT: B 67 GLU cc_start: 0.8528 (tt0) cc_final: 0.8290 (tp30) REVERT: B 79 HIS cc_start: 0.8998 (m-70) cc_final: 0.8720 (m90) REVERT: B 115 ARG cc_start: 0.7736 (OUTLIER) cc_final: 0.7378 (ttm110) REVERT: C 69 LYS cc_start: 0.8188 (mttt) cc_final: 0.7547 (mmmt) REVERT: C 71 PHE cc_start: 0.9009 (t80) cc_final: 0.8744 (t80) REVERT: C 83 ASP cc_start: 0.8812 (m-30) cc_final: 0.7772 (p0) REVERT: C 92 GLN cc_start: 0.9055 (OUTLIER) cc_final: 0.7663 (mp10) REVERT: C 100 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7573 (tpp80) REVERT: C 124 LYS cc_start: 0.8879 (pttt) cc_final: 0.8578 (tptt) REVERT: C 131 ARG cc_start: 0.8995 (mtm110) cc_final: 0.8635 (ptp-110) REVERT: C 142 ILE cc_start: 0.9502 (OUTLIER) cc_final: 0.9150 (pt) REVERT: C 186 SER cc_start: 0.9233 (OUTLIER) cc_final: 0.8868 (t) REVERT: C 220 PHE cc_start: 0.9339 (t80) cc_final: 0.8839 (t80) REVERT: C 234 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8602 (mm) REVERT: C 245 MET cc_start: 0.9024 (mmm) cc_final: 0.8776 (tpp) REVERT: E 10 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8389 (mttm) REVERT: E 19 MET cc_start: 0.8759 (mmm) cc_final: 0.8488 (mmt) REVERT: E 23 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.8103 (mm) REVERT: E 37 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8658 (mtpt) REVERT: E 93 GLU cc_start: 0.9202 (mm-30) cc_final: 0.8492 (mm-30) REVERT: E 96 ASN cc_start: 0.8694 (m110) cc_final: 0.8116 (t0) REVERT: E 103 TYR cc_start: 0.9078 (m-80) cc_final: 0.8326 (m-80) REVERT: E 157 ASN cc_start: 0.9076 (m-40) cc_final: 0.8797 (t0) REVERT: E 192 VAL cc_start: 0.9191 (OUTLIER) cc_final: 0.8968 (p) REVERT: E 199 GLU cc_start: 0.7245 (mp0) cc_final: 0.6426 (mp0) REVERT: E 200 ARG cc_start: 0.6339 (mtt180) cc_final: 0.6019 (tpp80) REVERT: E 222 LEU cc_start: 0.9373 (tp) cc_final: 0.8964 (tp) REVERT: E 230 GLU cc_start: 0.9158 (mt-10) cc_final: 0.8848 (mm-30) REVERT: E 251 GLU cc_start: 0.9017 (OUTLIER) cc_final: 0.8432 (tm-30) REVERT: G 1 MET cc_start: 0.8725 (mmm) cc_final: 0.8486 (tpp) REVERT: G 17 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8603 (tp30) REVERT: G 31 ARG cc_start: 0.8397 (ttm110) cc_final: 0.7897 (ttp80) REVERT: G 50 PHE cc_start: 0.7605 (m-80) cc_final: 0.7259 (m-80) REVERT: G 96 SER cc_start: 0.9299 (OUTLIER) cc_final: 0.8980 (p) REVERT: G 105 ASP cc_start: 0.7860 (m-30) cc_final: 0.7054 (t70) REVERT: G 112 ILE cc_start: 0.9084 (OUTLIER) cc_final: 0.8424 (tp) REVERT: H 63 PRO cc_start: 0.8620 (Cg_exo) cc_final: 0.8391 (Cg_endo) REVERT: H 70 TYR cc_start: 0.7959 (m-80) cc_final: 0.7415 (m-80) REVERT: H 112 ARG cc_start: 0.8598 (OUTLIER) cc_final: 0.8393 (ptm160) REVERT: H 118 LEU cc_start: 0.9337 (OUTLIER) cc_final: 0.9108 (tt) REVERT: H 143 LEU cc_start: 0.8425 (OUTLIER) cc_final: 0.8076 (mt) REVERT: H 173 TYR cc_start: 0.8647 (t80) cc_final: 0.8406 (t80) REVERT: I 59 ARG cc_start: 0.8046 (OUTLIER) cc_final: 0.7284 (mtm110) REVERT: I 89 GLU cc_start: 0.9224 (tp30) cc_final: 0.9018 (tp30) REVERT: I 92 ARG cc_start: 0.9009 (mtm110) cc_final: 0.8803 (ptm-80) REVERT: I 96 LEU cc_start: 0.9384 (OUTLIER) cc_final: 0.9095 (tp) REVERT: I 112 TRP cc_start: 0.8186 (m-10) cc_final: 0.7765 (m-10) REVERT: I 114 GLU cc_start: 0.9443 (OUTLIER) cc_final: 0.9161 (mp0) REVERT: I 119 GLN cc_start: 0.8874 (tt0) cc_final: 0.8015 (tp-100) REVERT: I 192 PHE cc_start: 0.8767 (m-80) cc_final: 0.8443 (m-10) REVERT: I 195 ARG cc_start: 0.8365 (OUTLIER) cc_final: 0.7950 (ptp-110) REVERT: J 16 LYS cc_start: 0.9021 (mttt) cc_final: 0.8764 (mttp) REVERT: J 19 TYR cc_start: 0.9213 (OUTLIER) cc_final: 0.8915 (m-80) REVERT: J 59 LEU cc_start: 0.9070 (mt) cc_final: 0.8838 (mm) REVERT: J 68 LYS cc_start: 0.8602 (mtmt) cc_final: 0.8279 (tttt) REVERT: J 94 ASP cc_start: 0.9038 (t0) cc_final: 0.8806 (t0) REVERT: J 109 LEU cc_start: 0.9362 (tp) cc_final: 0.9147 (tp) REVERT: L 43 LYS cc_start: 0.9035 (mttt) cc_final: 0.8487 (tttp) REVERT: L 49 ILE cc_start: 0.8662 (OUTLIER) cc_final: 0.8214 (pt) REVERT: L 55 ASP cc_start: 0.8144 (m-30) cc_final: 0.7314 (m-30) REVERT: L 67 ARG cc_start: 0.8853 (OUTLIER) cc_final: 0.8427 (ppt-90) REVERT: L 80 MET cc_start: 0.8284 (OUTLIER) cc_final: 0.7895 (pmm) REVERT: L 116 ARG cc_start: 0.8317 (OUTLIER) cc_final: 0.7582 (mmm160) REVERT: L 121 ASP cc_start: 0.8282 (m-30) cc_final: 0.7810 (m-30) REVERT: L 129 ARG cc_start: 0.9319 (OUTLIER) cc_final: 0.8865 (ttp80) REVERT: L 135 VAL cc_start: 0.9632 (t) cc_final: 0.9330 (m) REVERT: N 9 LYS cc_start: 0.9288 (mttt) cc_final: 0.8657 (tmtt) REVERT: N 31 ASP cc_start: 0.8785 (m-30) cc_final: 0.8179 (p0) REVERT: N 42 ARG cc_start: 0.8996 (mtt180) cc_final: 0.8723 (tpp80) REVERT: N 110 ASP cc_start: 0.8911 (m-30) cc_final: 0.8638 (m-30) REVERT: N 119 GLU cc_start: 0.8748 (mm-30) cc_final: 0.8428 (tm-30) REVERT: N 139 TRP cc_start: 0.8795 (m100) cc_final: 0.8247 (m100) REVERT: N 140 LYS cc_start: 0.9188 (tptt) cc_final: 0.8946 (tppt) REVERT: N 142 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.6969 (pm20) REVERT: N 145 THR cc_start: 0.7641 (p) cc_final: 0.7231 (t) REVERT: O 51 ASP cc_start: 0.8269 (m-30) cc_final: 0.7529 (t70) REVERT: O 53 ASP cc_start: 0.9269 (OUTLIER) cc_final: 0.8615 (m-30) REVERT: O 72 LYS cc_start: 0.8121 (mtmt) cc_final: 0.7878 (mtmt) REVERT: O 91 SER cc_start: 0.8340 (OUTLIER) cc_final: 0.7751 (t) REVERT: O 110 LEU cc_start: 0.8533 (mt) cc_final: 0.8222 (mt) REVERT: V 49 GLU cc_start: 0.9336 (mt-10) cc_final: 0.8851 (mp0) REVERT: V 72 LEU cc_start: 0.9480 (mt) cc_final: 0.9010 (mt) REVERT: V 75 GLN cc_start: 0.8389 (OUTLIER) cc_final: 0.8086 (mp10) REVERT: V 79 LEU cc_start: 0.9005 (mt) cc_final: 0.8634 (mt) REVERT: V 85 TYR cc_start: 0.8942 (m-80) cc_final: 0.8473 (p90) REVERT: W 23 ARG cc_start: 0.9090 (tpt170) cc_final: 0.8649 (tpt170) REVERT: W 25 VAL cc_start: 0.9199 (OUTLIER) cc_final: 0.8904 (m) REVERT: W 49 GLU cc_start: 0.9443 (mm-30) cc_final: 0.8934 (tt0) REVERT: W 87 GLU cc_start: 0.9196 (mm-30) cc_final: 0.8947 (mp0) REVERT: W 130 TYR cc_start: 0.7945 (t80) cc_final: 0.7299 (t80) REVERT: X 60 GLU cc_start: 0.8713 (mt-10) cc_final: 0.8209 (mt-10) REVERT: X 75 GLN cc_start: 0.9443 (tt0) cc_final: 0.9073 (tm-30) REVERT: X 97 ASP cc_start: 0.8693 (t0) cc_final: 0.8483 (t0) REVERT: X 100 ASP cc_start: 0.8079 (m-30) cc_final: 0.7673 (m-30) REVERT: X 127 VAL cc_start: 0.8878 (OUTLIER) cc_final: 0.8662 (p) REVERT: X 130 VAL cc_start: 0.8571 (OUTLIER) cc_final: 0.8245 (p) REVERT: Y 42 GLU cc_start: 0.9155 (mt-10) cc_final: 0.8765 (tm-30) REVERT: Y 46 GLU cc_start: 0.8648 (OUTLIER) cc_final: 0.7676 (pm20) REVERT: Y 53 ASP cc_start: 0.9254 (OUTLIER) cc_final: 0.8884 (p0) REVERT: Y 78 SER cc_start: 0.8536 (t) cc_final: 0.8094 (p) REVERT: Y 79 VAL cc_start: 0.8931 (t) cc_final: 0.8666 (t) REVERT: Y 99 LYS cc_start: 0.7878 (tmtt) cc_final: 0.7651 (ttmm) REVERT: a 5 ARG cc_start: 0.9050 (OUTLIER) cc_final: 0.8249 (mpt-90) REVERT: a 7 SER cc_start: 0.9399 (m) cc_final: 0.9055 (t) REVERT: a 12 LYS cc_start: 0.9603 (ttmm) cc_final: 0.9233 (ttmt) REVERT: a 25 ASN cc_start: 0.8760 (t0) cc_final: 0.8547 (t0) REVERT: a 26 CYS cc_start: 0.8117 (OUTLIER) cc_final: 0.7689 (m) REVERT: a 33 ASP cc_start: 0.9135 (OUTLIER) cc_final: 0.8802 (m-30) REVERT: a 66 LYS cc_start: 0.8449 (mttt) cc_final: 0.8131 (ptmt) REVERT: a 68 TYR cc_start: 0.9082 (m-80) cc_final: 0.8765 (m-80) REVERT: a 89 ARG cc_start: 0.8567 (ttm170) cc_final: 0.8327 (ttp80) REVERT: a 91 ASP cc_start: 0.8588 (m-30) cc_final: 0.8350 (m-30) REVERT: b 15 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8194 (mt-10) REVERT: b 36 LYS cc_start: 0.8905 (mmmm) cc_final: 0.8655 (tptm) REVERT: e 25 GLU cc_start: 0.8644 (tt0) cc_final: 0.6961 (tm-30) REVERT: e 26 LYS cc_start: 0.8430 (mmtp) cc_final: 0.8193 (mtmt) REVERT: e 29 GLN cc_start: 0.8518 (mm-40) cc_final: 0.7935 (pm20) REVERT: D 68 GLU cc_start: 0.9234 (pt0) cc_final: 0.8815 (mp0) REVERT: D 178 ARG cc_start: 0.7568 (OUTLIER) cc_final: 0.7063 (ptm160) REVERT: D 184 ILE cc_start: 0.8917 (OUTLIER) cc_final: 0.8344 (tt) REVERT: F 71 TYR cc_start: 0.7208 (m-80) cc_final: 0.6256 (m-80) REVERT: F 92 VAL cc_start: 0.8905 (m) cc_final: 0.8638 (p) REVERT: F 100 MET cc_start: 0.8289 (mtm) cc_final: 0.7639 (ttm) REVERT: F 101 MET cc_start: 0.8783 (mmt) cc_final: 0.8421 (mmp) REVERT: F 115 ILE cc_start: 0.9405 (mt) cc_final: 0.9131 (tt) REVERT: F 178 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8543 (t) REVERT: F 199 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8270 (mm-30) REVERT: F 205 LYS cc_start: 0.8826 (pttm) cc_final: 0.8619 (mmmm) REVERT: K 1 MET cc_start: 0.5103 (mmm) cc_final: 0.4249 (mtt) REVERT: K 6 GLU cc_start: 0.8190 (pm20) cc_final: 0.7567 (tp30) REVERT: K 10 LYS cc_start: 0.8883 (ptpt) cc_final: 0.8573 (pttm) REVERT: K 54 PHE cc_start: 0.8193 (m-10) cc_final: 0.7592 (m-80) REVERT: K 59 PHE cc_start: 0.8490 (m-80) cc_final: 0.8285 (m-80) REVERT: K 76 LEU cc_start: 0.7728 (tp) cc_final: 0.7501 (tp) REVERT: M 47 ARG cc_start: 0.7993 (mmm-85) cc_final: 0.7305 (mtm180) REVERT: P 36 LEU cc_start: 0.7290 (mt) cc_final: 0.6687 (tp) REVERT: P 79 HIS cc_start: 0.8315 (OUTLIER) cc_final: 0.7583 (m90) REVERT: P 82 ASN cc_start: 0.8913 (p0) cc_final: 0.8472 (p0) REVERT: P 83 MET cc_start: 0.8148 (mmm) cc_final: 0.7725 (mmm) REVERT: P 84 ILE cc_start: 0.8807 (mp) cc_final: 0.8110 (mm) REVERT: P 111 MET cc_start: 0.6095 (mmt) cc_final: 0.5864 (mmt) REVERT: P 114 HIS cc_start: 0.8510 (m90) cc_final: 0.7915 (m-70) REVERT: P 115 TYR cc_start: 0.6328 (m-80) cc_final: 0.6116 (m-80) REVERT: Q 26 LYS cc_start: 0.7710 (mttt) cc_final: 0.7293 (tptt) REVERT: Q 28 LEU cc_start: 0.8825 (tp) cc_final: 0.8539 (tp) REVERT: Q 46 PHE cc_start: 0.8626 (t80) cc_final: 0.8133 (t80) REVERT: Q 52 LEU cc_start: 0.8530 (OUTLIER) cc_final: 0.8116 (mp) REVERT: Q 53 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8428 (mt) REVERT: Q 55 VAL cc_start: 0.8027 (p) cc_final: 0.7600 (p) REVERT: Q 60 PHE cc_start: 0.8140 (m-80) cc_final: 0.7010 (m-80) REVERT: Q 104 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.8009 (mp0) REVERT: Q 114 ARG cc_start: 0.6874 (mtm-85) cc_final: 0.4965 (mmt180) REVERT: Q 122 ARG cc_start: 0.8899 (OUTLIER) cc_final: 0.7681 (mtm110) REVERT: R 24 LEU cc_start: 0.9302 (mt) cc_final: 0.8715 (mt) REVERT: R 31 ASN cc_start: 0.8527 (m-40) cc_final: 0.8240 (m-40) REVERT: R 56 HIS cc_start: 0.8652 (t-90) cc_final: 0.8369 (t-170) REVERT: R 66 VAL cc_start: 0.7678 (OUTLIER) cc_final: 0.7115 (m) REVERT: R 84 TYR cc_start: 0.7089 (t80) cc_final: 0.6840 (m-10) REVERT: R 108 GLU cc_start: 0.8656 (mt-10) cc_final: 0.8054 (tp30) REVERT: S 30 TYR cc_start: 0.8171 (m-80) cc_final: 0.7956 (m-80) REVERT: S 94 ASP cc_start: 0.6942 (OUTLIER) cc_final: 0.6334 (p0) REVERT: S 137 HIS cc_start: 0.8213 (OUTLIER) cc_final: 0.7637 (m90) REVERT: S 139 LYS cc_start: 0.7325 (tttt) cc_final: 0.7104 (tptp) REVERT: T 33 TYR cc_start: 0.7895 (m-80) cc_final: 0.7656 (m-80) REVERT: T 43 ASN cc_start: 0.7699 (m-40) cc_final: 0.7399 (t0) REVERT: T 70 GLN cc_start: 0.8855 (pt0) cc_final: 0.8608 (mt0) REVERT: T 126 ASP cc_start: 0.7046 (m-30) cc_final: 0.6782 (t70) REVERT: U 25 ASN cc_start: 0.9195 (OUTLIER) cc_final: 0.8399 (m-40) REVERT: U 43 LYS cc_start: 0.8993 (ttmt) cc_final: 0.8738 (tptp) REVERT: U 80 ASP cc_start: 0.8988 (t0) cc_final: 0.8376 (t0) REVERT: U 82 TYR cc_start: 0.8926 (m-80) cc_final: 0.8512 (m-80) REVERT: U 94 GLU cc_start: 0.6566 (OUTLIER) cc_final: 0.6296 (mp0) REVERT: U 112 VAL cc_start: 0.8897 (t) cc_final: 0.8396 (m) REVERT: U 113 ASP cc_start: 0.8677 (t70) cc_final: 0.8269 (t0) REVERT: U 115 GLU cc_start: 0.7346 (tm-30) cc_final: 0.6937 (tm-30) REVERT: Z 46 LYS cc_start: 0.6640 (OUTLIER) cc_final: 0.6411 (ptpp) REVERT: Z 51 MET cc_start: 0.6933 (mmm) cc_final: 0.6572 (mtp) REVERT: Z 100 ILE cc_start: 0.6316 (mp) cc_final: 0.5766 (mm) REVERT: c 34 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7484 (pp20) REVERT: c 40 ILE cc_start: 0.7667 (OUTLIER) cc_final: 0.7383 (pt) REVERT: c 42 ARG cc_start: 0.8576 (mtm110) cc_final: 0.8364 (mtp85) REVERT: c 49 ARG cc_start: 0.8576 (ttm170) cc_final: 0.7906 (ttp-110) REVERT: d 40 ARG cc_start: 0.8924 (OUTLIER) cc_final: 0.7657 (ppp80) REVERT: d 54 LYS cc_start: 0.8839 (mtmt) cc_final: 0.8490 (mtmt) REVERT: f 94 LYS cc_start: 0.7451 (OUTLIER) cc_final: 0.7035 (ptmt) REVERT: f 95 HIS cc_start: 0.7328 (t70) cc_final: 0.5997 (t-170) REVERT: g 15 GLU cc_start: 0.6410 (mt-10) cc_final: 0.6129 (mt-10) REVERT: g 18 ASN cc_start: 0.8720 (m-40) cc_final: 0.8284 (p0) REVERT: g 86 TRP cc_start: 0.8568 (m100) cc_final: 0.8282 (m100) REVERT: g 93 TRP cc_start: 0.9023 (m100) cc_final: 0.8770 (m100) REVERT: g 135 TRP cc_start: 0.8312 (m100) cc_final: 0.7864 (m100) REVERT: g 143 TYR cc_start: 0.8510 (OUTLIER) cc_final: 0.8114 (m-80) REVERT: g 151 TRP cc_start: 0.8186 (m100) cc_final: 0.7778 (m100) REVERT: g 179 MET cc_start: 0.6779 (mmm) cc_final: 0.6402 (mmm) REVERT: g 205 TYR cc_start: 0.8691 (m-80) cc_final: 0.8018 (m-80) REVERT: g 280 GLU cc_start: 0.8756 (mt-10) cc_final: 0.8461 (tp30) REVERT: g 295 HIS cc_start: 0.8659 (p-80) cc_final: 0.8320 (p90) REVERT: g 314 ASP cc_start: 0.8812 (t70) cc_final: 0.8535 (t0) REVERT: h 12 ARG cc_start: 0.6825 (OUTLIER) cc_final: 0.6313 (mtt180) REVERT: i 55 ASN cc_start: 0.7051 (m-40) cc_final: 0.6384 (t0) REVERT: i 57 ARG cc_start: 0.7894 (mtt-85) cc_final: 0.7401 (mmt90) REVERT: i 60 HIS cc_start: 0.7812 (t70) cc_final: 0.7551 (t70) REVERT: i 61 ILE cc_start: 0.7770 (mt) cc_final: 0.7563 (tp) REVERT: i 62 ARG cc_start: 0.7222 (OUTLIER) cc_final: 0.6932 (tmm-80) REVERT: j 53 ARG cc_start: 0.8210 (mpt-90) cc_final: 0.7666 (mtp180) REVERT: j 56 LYS cc_start: 0.8457 (tttt) cc_final: 0.7791 (tptp) REVERT: j 59 LYS cc_start: 0.7036 (OUTLIER) cc_final: 0.6831 (mmtt) REVERT: j 60 LYS cc_start: 0.8401 (mmmt) cc_final: 0.8017 (tppt) outliers start: 388 outliers final: 217 residues processed: 1265 average time/residue: 0.7808 time to fit residues: 1643.6823 Evaluate side-chains 1219 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 284 poor density : 935 time to evaluate : 4.556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 SER Chi-restraints excluded: chain A residue 8 ASP Chi-restraints excluded: chain A residue 9 LEU Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain A residue 71 GLU Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 173 ILE Chi-restraints excluded: chain B residue 22 ASP Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 32 ILE Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 115 ARG Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 58 ILE Chi-restraints excluded: chain C residue 92 GLN Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 167 CYS Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 238 GLN Chi-restraints excluded: chain C residue 250 ASP Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 80 THR Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 194 THR Chi-restraints excluded: chain E residue 219 VAL Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 251 GLU Chi-restraints excluded: chain E residue 253 ASP Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 121 ILE Chi-restraints excluded: chain G residue 127 ASP Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 99 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 118 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 59 ARG Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 114 GLU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 196 ARG Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 19 TYR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 96 VAL Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 103 ASP Chi-restraints excluded: chain J residue 108 ARG Chi-restraints excluded: chain J residue 110 GLN Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 49 ILE Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 87 ARG Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 116 ARG Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 129 ARG Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 52 VAL Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 142 GLU Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 123 SER Chi-restraints excluded: chain O residue 136 ARG Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 5 SER Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 58 SER Chi-restraints excluded: chain W residue 106 THR Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 77 ILE Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 3 ASP Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 64 TYR Chi-restraints excluded: chain Y residue 81 ASP Chi-restraints excluded: chain Y residue 124 SER Chi-restraints excluded: chain a residue 5 ARG Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 30 VAL Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 90 THR Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 18 LYS Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 65 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 17 PHE Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 92 HIS Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 184 ILE Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 209 ILE Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 57 ASP Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 74 HIS Chi-restraints excluded: chain F residue 89 CYS Chi-restraints excluded: chain F residue 98 SER Chi-restraints excluded: chain F residue 128 ASP Chi-restraints excluded: chain F residue 135 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 178 THR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain K residue 7 ASP Chi-restraints excluded: chain K residue 20 VAL Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 104 GLU Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 139 GLN Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 66 VAL Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 21 ASN Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 77 THR Chi-restraints excluded: chain S residue 88 ARG Chi-restraints excluded: chain S residue 94 ASP Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain T residue 25 GLN Chi-restraints excluded: chain T residue 61 VAL Chi-restraints excluded: chain T residue 94 VAL Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 31 VAL Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain U residue 94 GLU Chi-restraints excluded: chain U residue 100 VAL Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 40 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 16 LYS Chi-restraints excluded: chain d residue 26 SER Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 47 ARG Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 121 SER Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 202 HIS Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 256 ARG Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 263 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 304 ASP Chi-restraints excluded: chain g residue 315 ASN Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain j residue 43 GLN Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 65 ASN Chi-restraints excluded: chain j residue 71 ASP Chi-restraints excluded: chain j residue 105 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 535 optimal weight: 0.9990 chunk 364 optimal weight: 0.6980 chunk 9 optimal weight: 7.9990 chunk 478 optimal weight: 7.9990 chunk 265 optimal weight: 10.0000 chunk 548 optimal weight: 4.9990 chunk 444 optimal weight: 0.8980 chunk 0 optimal weight: 10.0000 chunk 328 optimal weight: 1.9990 chunk 576 optimal weight: 20.0000 chunk 162 optimal weight: 10.0000 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 72 GLN C 225 ASN E 57 ASN ** E 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 224 ASN G 139 ASN ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 122 HIS ** L 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 36 GLN ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 17 GLN P 70 ASN ** P 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 17 ASN ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 20 HIS ** g 67 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 321 GLN i 93 HIS ** j 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 65 ASN ** j 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 84 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.4443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.100 82783 Z= 0.186 Angle : 0.686 14.261 120359 Z= 0.346 Chirality : 0.040 0.301 15001 Planarity : 0.006 0.130 8739 Dihedral : 25.468 179.829 33221 Min Nonbonded Distance : 1.894 Molprobity Statistics. All-atom Clashscore : 17.30 Ramachandran Plot: Outliers : 1.63 % Allowed : 10.04 % Favored : 88.32 % Rotamer: Outliers : 6.85 % Allowed : 28.52 % Favored : 64.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % 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: -1.55 (0.12), residues: 4959 helix: 1.38 (0.13), residues: 1551 sheet: -1.28 (0.17), residues: 862 loop : -2.61 (0.11), residues: 2546 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP A 195 HIS 0.013 0.001 HIS F 74 PHE 0.071 0.002 PHE D 24 TYR 0.045 0.002 TYR I 183 ARG 0.008 0.000 ARG i 46 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1339 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 1046 time to evaluate : 4.507 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 ASP cc_start: 0.8129 (m-30) cc_final: 0.7520 (p0) REVERT: A 9 LEU cc_start: 0.8325 (OUTLIER) cc_final: 0.8044 (tt) REVERT: A 38 TYR cc_start: 0.8486 (t80) cc_final: 0.8144 (t80) REVERT: A 55 GLU cc_start: 0.9497 (mt-10) cc_final: 0.9251 (mt-10) REVERT: A 57 ILE cc_start: 0.9230 (OUTLIER) cc_final: 0.9011 (mt) REVERT: A 71 GLU cc_start: 0.8735 (tt0) cc_final: 0.8478 (pp20) REVERT: A 120 LEU cc_start: 0.9497 (OUTLIER) cc_final: 0.9152 (tt) REVERT: A 154 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8629 (mm-30) REVERT: A 195 TRP cc_start: 0.7182 (m100) cc_final: 0.6800 (m100) REVERT: B 22 ASP cc_start: 0.7718 (OUTLIER) cc_final: 0.7440 (t70) REVERT: B 28 GLU cc_start: 0.8152 (OUTLIER) cc_final: 0.7836 (mm-30) REVERT: B 67 GLU cc_start: 0.8531 (tt0) cc_final: 0.8235 (tp30) REVERT: B 79 HIS cc_start: 0.9058 (m-70) cc_final: 0.8741 (m90) REVERT: C 69 LYS cc_start: 0.8045 (mttt) cc_final: 0.7504 (mmmt) REVERT: C 83 ASP cc_start: 0.8712 (m-30) cc_final: 0.7678 (p0) REVERT: C 100 ARG cc_start: 0.8185 (OUTLIER) cc_final: 0.7630 (tpp80) REVERT: C 124 LYS cc_start: 0.8885 (pttt) cc_final: 0.8521 (tptp) REVERT: C 131 ARG cc_start: 0.8998 (mtm110) cc_final: 0.8638 (ptp-110) REVERT: C 142 ILE cc_start: 0.9521 (OUTLIER) cc_final: 0.9163 (pt) REVERT: C 186 SER cc_start: 0.9175 (OUTLIER) cc_final: 0.8869 (t) REVERT: C 220 PHE cc_start: 0.9298 (t80) cc_final: 0.9096 (t80) REVERT: C 234 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8629 (mm) REVERT: C 245 MET cc_start: 0.8938 (mmm) cc_final: 0.8674 (tpp) REVERT: E 10 LYS cc_start: 0.8605 (OUTLIER) cc_final: 0.8341 (mttm) REVERT: E 19 MET cc_start: 0.8709 (mmm) cc_final: 0.8392 (mmt) REVERT: E 23 LEU cc_start: 0.8421 (OUTLIER) cc_final: 0.8089 (mm) REVERT: E 37 LYS cc_start: 0.8916 (OUTLIER) cc_final: 0.8575 (mtpt) REVERT: E 75 LYS cc_start: 0.8779 (mttt) cc_final: 0.8267 (mmtm) REVERT: E 88 ASP cc_start: 0.8954 (m-30) cc_final: 0.8716 (m-30) REVERT: E 93 GLU cc_start: 0.9224 (mm-30) cc_final: 0.8436 (mm-30) REVERT: E 96 ASN cc_start: 0.8655 (m110) cc_final: 0.8032 (t0) REVERT: E 103 TYR cc_start: 0.9060 (m-80) cc_final: 0.8360 (m-80) REVERT: E 142 HIS cc_start: 0.7845 (OUTLIER) cc_final: 0.7434 (t-90) REVERT: E 157 ASN cc_start: 0.9067 (m-40) cc_final: 0.8463 (t0) REVERT: E 192 VAL cc_start: 0.9130 (OUTLIER) cc_final: 0.8879 (p) REVERT: E 199 GLU cc_start: 0.7208 (mp0) cc_final: 0.6608 (mp0) REVERT: E 200 ARG cc_start: 0.7212 (mtt180) cc_final: 0.6458 (tpp80) REVERT: E 222 LEU cc_start: 0.9324 (tp) cc_final: 0.9021 (tp) REVERT: E 224 ASN cc_start: 0.9076 (OUTLIER) cc_final: 0.8737 (t0) REVERT: E 230 GLU cc_start: 0.9148 (mt-10) cc_final: 0.8845 (mm-30) REVERT: E 236 ILE cc_start: 0.9097 (mm) cc_final: 0.8843 (mm) REVERT: E 251 GLU cc_start: 0.9047 (OUTLIER) cc_final: 0.8371 (tm-30) REVERT: G 1 MET cc_start: 0.8740 (mmm) cc_final: 0.8529 (tpp) REVERT: G 17 GLU cc_start: 0.8943 (mt-10) cc_final: 0.8573 (tp30) REVERT: G 31 ARG cc_start: 0.8338 (ttm110) cc_final: 0.8024 (ttp80) REVERT: G 50 PHE cc_start: 0.7678 (m-80) cc_final: 0.7400 (m-80) REVERT: G 56 ASN cc_start: 0.8679 (t0) cc_final: 0.7879 (t0) REVERT: G 96 SER cc_start: 0.9335 (OUTLIER) cc_final: 0.8995 (p) REVERT: G 105 ASP cc_start: 0.7878 (m-30) cc_final: 0.7076 (t70) REVERT: G 112 ILE cc_start: 0.8854 (OUTLIER) cc_final: 0.8321 (tp) REVERT: H 41 LEU cc_start: 0.7841 (mp) cc_final: 0.7576 (mp) REVERT: H 63 PRO cc_start: 0.8514 (Cg_exo) cc_final: 0.8283 (Cg_endo) REVERT: H 70 TYR cc_start: 0.7890 (m-80) cc_final: 0.7487 (m-80) REVERT: H 99 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.9009 (tt) REVERT: H 112 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.8350 (ptm160) REVERT: I 22 ARG cc_start: 0.8963 (OUTLIER) cc_final: 0.7928 (ptp-170) REVERT: I 59 ARG cc_start: 0.8127 (OUTLIER) cc_final: 0.7419 (mtm-85) REVERT: I 89 GLU cc_start: 0.9206 (tp30) cc_final: 0.8519 (tm-30) REVERT: I 92 ARG cc_start: 0.9078 (mtm110) cc_final: 0.8842 (ptm-80) REVERT: I 96 LEU cc_start: 0.9248 (OUTLIER) cc_final: 0.8963 (tp) REVERT: I 112 TRP cc_start: 0.8192 (m-10) cc_final: 0.7779 (m-10) REVERT: I 114 GLU cc_start: 0.9471 (OUTLIER) cc_final: 0.9223 (mp0) REVERT: I 119 GLN cc_start: 0.8934 (tt0) cc_final: 0.8034 (tp-100) REVERT: I 185 LEU cc_start: 0.9366 (mt) cc_final: 0.9123 (mt) REVERT: I 192 PHE cc_start: 0.8790 (m-80) cc_final: 0.8458 (m-10) REVERT: I 195 ARG cc_start: 0.8271 (OUTLIER) cc_final: 0.7949 (ptp-110) REVERT: J 16 LYS cc_start: 0.9013 (mttt) cc_final: 0.8805 (mttp) REVERT: J 63 ASP cc_start: 0.9087 (OUTLIER) cc_final: 0.8458 (p0) REVERT: J 68 LYS cc_start: 0.8639 (mtmt) cc_final: 0.8272 (tttt) REVERT: J 99 LEU cc_start: 0.8280 (mt) cc_final: 0.7853 (mt) REVERT: J 103 ASP cc_start: 0.8587 (OUTLIER) cc_final: 0.8132 (t70) REVERT: L 43 LYS cc_start: 0.8974 (mttt) cc_final: 0.8522 (tttm) REVERT: L 116 ARG cc_start: 0.8280 (OUTLIER) cc_final: 0.7616 (mmm160) REVERT: L 121 ASP cc_start: 0.8320 (m-30) cc_final: 0.7944 (m-30) REVERT: L 135 VAL cc_start: 0.9601 (t) cc_final: 0.9279 (m) REVERT: N 9 LYS cc_start: 0.9240 (mttt) cc_final: 0.8574 (tmtt) REVERT: N 31 ASP cc_start: 0.8772 (m-30) cc_final: 0.8145 (p0) REVERT: N 62 GLN cc_start: 0.8624 (mm-40) cc_final: 0.8411 (mm-40) REVERT: N 89 TYR cc_start: 0.8547 (OUTLIER) cc_final: 0.8279 (t80) REVERT: N 110 ASP cc_start: 0.8796 (m-30) cc_final: 0.8530 (m-30) REVERT: N 119 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8554 (tm-30) REVERT: N 139 TRP cc_start: 0.8704 (m100) cc_final: 0.8110 (m100) REVERT: N 140 LYS cc_start: 0.9121 (tptt) cc_final: 0.8905 (mmtt) REVERT: N 145 THR cc_start: 0.7575 (p) cc_final: 0.7303 (t) REVERT: O 51 ASP cc_start: 0.8253 (m-30) cc_final: 0.7656 (t70) REVERT: O 53 ASP cc_start: 0.9186 (OUTLIER) cc_final: 0.8612 (m-30) REVERT: O 65 GLN cc_start: 0.8929 (mm-40) cc_final: 0.8631 (mm110) REVERT: O 91 SER cc_start: 0.8123 (OUTLIER) cc_final: 0.7477 (t) REVERT: V 28 ASP cc_start: 0.8551 (OUTLIER) cc_final: 0.8110 (m-30) REVERT: V 29 HIS cc_start: 0.8757 (m90) cc_final: 0.8440 (p90) REVERT: V 49 GLU cc_start: 0.9347 (mt-10) cc_final: 0.8904 (mp0) REVERT: V 72 LEU cc_start: 0.9457 (mt) cc_final: 0.9017 (mt) REVERT: V 75 GLN cc_start: 0.8645 (OUTLIER) cc_final: 0.8297 (mp10) REVERT: V 79 LEU cc_start: 0.8970 (mt) cc_final: 0.8605 (mt) REVERT: V 85 TYR cc_start: 0.9039 (m-80) cc_final: 0.8525 (p90) REVERT: W 23 ARG cc_start: 0.9061 (tpt170) cc_final: 0.8705 (tpp-160) REVERT: W 51 GLU cc_start: 0.8377 (mp0) cc_final: 0.8050 (mp0) REVERT: W 66 ASN cc_start: 0.9203 (t0) cc_final: 0.8804 (t0) REVERT: W 72 CYS cc_start: 0.9013 (OUTLIER) cc_final: 0.8520 (t) REVERT: W 74 VAL cc_start: 0.8636 (OUTLIER) cc_final: 0.8429 (p) REVERT: W 87 GLU cc_start: 0.9135 (mm-30) cc_final: 0.8919 (mp0) REVERT: W 115 GLU cc_start: 0.9062 (tm-30) cc_final: 0.8752 (tm-30) REVERT: X 60 GLU cc_start: 0.8752 (mt-10) cc_final: 0.8086 (mt-10) REVERT: X 75 GLN cc_start: 0.9425 (tt0) cc_final: 0.9049 (tm-30) REVERT: X 97 ASP cc_start: 0.8795 (t0) cc_final: 0.8543 (t70) REVERT: X 100 ASP cc_start: 0.7971 (m-30) cc_final: 0.7361 (m-30) REVERT: X 127 VAL cc_start: 0.8657 (OUTLIER) cc_final: 0.8407 (p) REVERT: X 130 VAL cc_start: 0.8584 (OUTLIER) cc_final: 0.8163 (p) REVERT: Y 42 GLU cc_start: 0.9085 (mt-10) cc_final: 0.8688 (tm-30) REVERT: Y 46 GLU cc_start: 0.8550 (OUTLIER) cc_final: 0.7658 (pm20) REVERT: Y 53 ASP cc_start: 0.9222 (OUTLIER) cc_final: 0.8882 (p0) REVERT: Y 69 SER cc_start: 0.7807 (OUTLIER) cc_final: 0.7567 (m) REVERT: Y 78 SER cc_start: 0.8602 (t) cc_final: 0.8300 (p) REVERT: Y 79 VAL cc_start: 0.8871 (t) cc_final: 0.8588 (t) REVERT: Y 99 LYS cc_start: 0.7875 (tmtt) cc_final: 0.7623 (ttmm) REVERT: a 7 SER cc_start: 0.9350 (m) cc_final: 0.9020 (t) REVERT: a 12 LYS cc_start: 0.9529 (ttmm) cc_final: 0.9327 (ttpp) REVERT: a 33 ASP cc_start: 0.9062 (m-30) cc_final: 0.8587 (m-30) REVERT: a 34 LYS cc_start: 0.6183 (mptt) cc_final: 0.5161 (mtpp) REVERT: a 66 LYS cc_start: 0.8410 (mttt) cc_final: 0.8081 (ptmt) REVERT: a 68 TYR cc_start: 0.8964 (m-80) cc_final: 0.8580 (m-80) REVERT: b 15 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8199 (mt-10) REVERT: b 36 LYS cc_start: 0.8903 (mmmm) cc_final: 0.8650 (tptm) REVERT: e 25 GLU cc_start: 0.8499 (tt0) cc_final: 0.6853 (tm-30) REVERT: e 29 GLN cc_start: 0.8522 (mm-40) cc_final: 0.7963 (pm20) REVERT: D 68 GLU cc_start: 0.9164 (pt0) cc_final: 0.8642 (mp0) REVERT: D 169 GLU cc_start: 0.8524 (OUTLIER) cc_final: 0.8285 (tt0) REVERT: D 178 ARG cc_start: 0.7609 (OUTLIER) cc_final: 0.6984 (ptm160) REVERT: F 71 TYR cc_start: 0.7028 (m-80) cc_final: 0.5971 (m-80) REVERT: F 100 MET cc_start: 0.8431 (mtm) cc_final: 0.7809 (ttm) REVERT: F 101 MET cc_start: 0.8744 (mmt) cc_final: 0.8363 (mmp) REVERT: F 115 ILE cc_start: 0.9342 (mt) cc_final: 0.9106 (tt) REVERT: F 178 THR cc_start: 0.8973 (OUTLIER) cc_final: 0.8517 (t) REVERT: F 199 GLU cc_start: 0.8612 (mm-30) cc_final: 0.8305 (mm-30) REVERT: F 205 LYS cc_start: 0.8717 (pttm) cc_final: 0.8481 (mmmm) REVERT: K 1 MET cc_start: 0.4878 (mmm) cc_final: 0.4058 (mtt) REVERT: K 54 PHE cc_start: 0.8365 (m-10) cc_final: 0.7952 (m-80) REVERT: K 59 PHE cc_start: 0.8333 (m-80) cc_final: 0.8121 (m-80) REVERT: K 76 LEU cc_start: 0.7631 (tp) cc_final: 0.7421 (tp) REVERT: M 47 ARG cc_start: 0.7925 (mmm-85) cc_final: 0.7226 (mtm180) REVERT: M 115 LYS cc_start: 0.6021 (pttt) cc_final: 0.5717 (mttt) REVERT: P 36 LEU cc_start: 0.7369 (mt) cc_final: 0.6813 (tp) REVERT: P 79 HIS cc_start: 0.8158 (OUTLIER) cc_final: 0.7400 (m90) REVERT: P 83 MET cc_start: 0.8111 (mmm) cc_final: 0.7730 (mmm) REVERT: P 84 ILE cc_start: 0.8792 (mp) cc_final: 0.8167 (mm) REVERT: P 111 MET cc_start: 0.6216 (mmt) cc_final: 0.5850 (mmm) REVERT: P 114 HIS cc_start: 0.8559 (m90) cc_final: 0.8011 (m-70) REVERT: P 115 TYR cc_start: 0.6272 (m-80) cc_final: 0.5959 (m-80) REVERT: Q 26 LYS cc_start: 0.7621 (mttt) cc_final: 0.7179 (tptt) REVERT: Q 46 PHE cc_start: 0.8614 (t80) cc_final: 0.8270 (t80) REVERT: Q 50 GLU cc_start: 0.7440 (mt-10) cc_final: 0.7087 (pt0) REVERT: Q 52 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.8243 (mp) REVERT: Q 53 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8393 (mt) REVERT: Q 60 PHE cc_start: 0.8036 (m-80) cc_final: 0.6758 (m-80) REVERT: Q 64 ASP cc_start: 0.7542 (m-30) cc_final: 0.7149 (m-30) REVERT: Q 122 ARG cc_start: 0.9017 (OUTLIER) cc_final: 0.8212 (mtm110) REVERT: R 14 LYS cc_start: 0.8605 (tmmt) cc_final: 0.8193 (ttmm) REVERT: R 24 LEU cc_start: 0.9196 (mt) cc_final: 0.8732 (mt) REVERT: R 31 ASN cc_start: 0.8445 (m-40) cc_final: 0.8191 (m-40) REVERT: R 56 HIS cc_start: 0.8633 (t-90) cc_final: 0.8356 (t-170) REVERT: R 84 TYR cc_start: 0.7121 (OUTLIER) cc_final: 0.6840 (m-10) REVERT: R 108 GLU cc_start: 0.8648 (mt-10) cc_final: 0.8027 (tp30) REVERT: S 79 TYR cc_start: 0.8266 (m-10) cc_final: 0.7948 (m-80) REVERT: S 94 ASP cc_start: 0.6856 (OUTLIER) cc_final: 0.6212 (p0) REVERT: S 103 ASN cc_start: 0.7745 (m-40) cc_final: 0.7391 (p0) REVERT: S 137 HIS cc_start: 0.8115 (OUTLIER) cc_final: 0.7653 (m90) REVERT: T 33 TYR cc_start: 0.7881 (m-80) cc_final: 0.7465 (m-80) REVERT: T 43 ASN cc_start: 0.7693 (m-40) cc_final: 0.7343 (t0) REVERT: T 70 GLN cc_start: 0.8833 (pt0) cc_final: 0.8456 (mt0) REVERT: U 25 ASN cc_start: 0.9151 (OUTLIER) cc_final: 0.8380 (m-40) REVERT: U 43 LYS cc_start: 0.8984 (ttmt) cc_final: 0.8737 (tptp) REVERT: U 50 LEU cc_start: 0.6288 (tp) cc_final: 0.5644 (mp) REVERT: U 80 ASP cc_start: 0.8802 (t0) cc_final: 0.8452 (t0) REVERT: U 82 TYR cc_start: 0.8889 (m-80) cc_final: 0.7095 (m-80) REVERT: U 112 VAL cc_start: 0.8770 (t) cc_final: 0.8269 (m) REVERT: U 113 ASP cc_start: 0.8625 (t70) cc_final: 0.8198 (t0) REVERT: U 115 GLU cc_start: 0.7123 (tm-30) cc_final: 0.6776 (tm-30) REVERT: Z 51 MET cc_start: 0.6829 (mmm) cc_final: 0.6468 (mtp) REVERT: c 34 GLU cc_start: 0.7791 (OUTLIER) cc_final: 0.7513 (pp20) REVERT: c 49 ARG cc_start: 0.8582 (ttm170) cc_final: 0.7895 (ttp-110) REVERT: c 64 ARG cc_start: 0.4877 (mmm160) cc_final: 0.4574 (mmm160) REVERT: c 66 LEU cc_start: 0.6141 (mt) cc_final: 0.5854 (mt) REVERT: d 23 ILE cc_start: 0.8980 (mp) cc_final: 0.8758 (mm) REVERT: d 40 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.7446 (ppp80) REVERT: d 45 GLU cc_start: 0.9180 (tm-30) cc_final: 0.8887 (tm-30) REVERT: d 54 LYS cc_start: 0.8686 (mtmt) cc_final: 0.8411 (mtpt) REVERT: f 94 LYS cc_start: 0.7632 (OUTLIER) cc_final: 0.7059 (ptmt) REVERT: f 95 HIS cc_start: 0.7264 (t70) cc_final: 0.5950 (t-170) REVERT: g 15 GLU cc_start: 0.6960 (mt-10) cc_final: 0.6720 (mt-10) REVERT: g 18 ASN cc_start: 0.8702 (m-40) cc_final: 0.8228 (p0) REVERT: g 86 TRP cc_start: 0.8383 (m100) cc_final: 0.8174 (m100) REVERT: g 93 TRP cc_start: 0.9001 (m100) cc_final: 0.8776 (m100) REVERT: g 135 TRP cc_start: 0.8242 (m100) cc_final: 0.7912 (m100) REVERT: g 143 TYR cc_start: 0.8482 (OUTLIER) cc_final: 0.8101 (m-80) REVERT: g 151 TRP cc_start: 0.8123 (m100) cc_final: 0.7913 (m100) REVERT: g 179 MET cc_start: 0.6846 (mmm) cc_final: 0.6498 (mmm) REVERT: g 205 TYR cc_start: 0.8669 (m-80) cc_final: 0.7977 (m-80) REVERT: g 260 THR cc_start: 0.6766 (OUTLIER) cc_final: 0.6320 (p) REVERT: g 280 GLU cc_start: 0.8748 (mt-10) cc_final: 0.8346 (tp30) REVERT: g 295 HIS cc_start: 0.8651 (p-80) cc_final: 0.8249 (p90) REVERT: g 314 ASP cc_start: 0.8879 (t70) cc_final: 0.8648 (p0) REVERT: h 12 ARG cc_start: 0.6759 (OUTLIER) cc_final: 0.6278 (mtt180) REVERT: i 55 ASN cc_start: 0.7181 (m-40) cc_final: 0.6628 (t0) REVERT: i 57 ARG cc_start: 0.7724 (mtt-85) cc_final: 0.7260 (mmt90) REVERT: i 60 HIS cc_start: 0.7779 (t70) cc_final: 0.7491 (t70) REVERT: i 61 ILE cc_start: 0.7708 (mt) cc_final: 0.7486 (tp) REVERT: i 62 ARG cc_start: 0.7117 (OUTLIER) cc_final: 0.6845 (tmm-80) REVERT: j 53 ARG cc_start: 0.8193 (mpt-90) cc_final: 0.7674 (mtp180) REVERT: j 56 LYS cc_start: 0.8381 (tttt) cc_final: 0.7713 (tptp) REVERT: j 59 LYS cc_start: 0.7141 (OUTLIER) cc_final: 0.6812 (mmmm) REVERT: j 60 LYS cc_start: 0.8378 (mmmt) cc_final: 0.7967 (tppt) outliers start: 293 outliers final: 164 residues processed: 1224 average time/residue: 0.7792 time to fit residues: 1595.7577 Evaluate side-chains 1182 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 959 time to evaluate : 4.523 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 SER Chi-restraints excluded: chain A residue 9 LEU Chi-restraints excluded: chain A residue 57 ILE Chi-restraints excluded: chain A residue 73 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 173 ILE Chi-restraints excluded: chain B residue 22 ASP Chi-restraints excluded: chain B residue 24 PHE Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 59 GLU Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 213 GLU Chi-restraints excluded: chain C residue 216 LEU Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 250 ASP Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 142 HIS Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 224 ASN Chi-restraints excluded: chain E residue 251 GLU Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 79 LYS Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 121 ILE Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 71 HIS Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 99 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 59 ARG Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 114 GLU Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 196 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 103 ASP Chi-restraints excluded: chain J residue 123 HIS Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 87 ARG Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 116 ARG Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 123 SER Chi-restraints excluded: chain O residue 136 ARG Chi-restraints excluded: chain V residue 28 ASP Chi-restraints excluded: chain V residue 33 GLN Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 5 SER Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 58 SER Chi-restraints excluded: chain W residue 72 CYS Chi-restraints excluded: chain W residue 74 VAL Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 94 ASN Chi-restraints excluded: chain X residue 107 PHE Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 64 TYR Chi-restraints excluded: chain Y residue 69 SER Chi-restraints excluded: chain Y residue 124 SER Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 37 LYS Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 17 PHE Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 92 HIS Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 52 ASP Chi-restraints excluded: chain F residue 57 ASP Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 178 THR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 89 MET Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 104 GLU Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 139 GLN Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 84 TYR Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 21 ASN Chi-restraints excluded: chain S residue 94 ASP Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 31 VAL Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain U residue 103 ILE Chi-restraints excluded: chain U residue 118 ILE Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 16 LYS Chi-restraints excluded: chain d residue 26 SER Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain d residue 46 LYS Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 202 HIS Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 227 ILE Chi-restraints excluded: chain g residue 232 LEU Chi-restraints excluded: chain g residue 256 ARG Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 315 ASN Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 71 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 216 optimal weight: 9.9990 chunk 578 optimal weight: 20.0000 chunk 127 optimal weight: 10.0000 chunk 377 optimal weight: 8.9990 chunk 158 optimal weight: 10.0000 chunk 643 optimal weight: 0.7980 chunk 534 optimal weight: 1.9990 chunk 297 optimal weight: 10.0000 chunk 53 optimal weight: 9.9990 chunk 212 optimal weight: 10.0000 chunk 337 optimal weight: 5.9990 overall best weight: 5.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 193 GLN ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 155 GLN C 194 GLN E 57 ASN ** E 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 197 ASN ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 111 GLN ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 65 GLN ** V 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 15 ASN W 80 ASN ** X 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 15 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 ASN b 51 GLN D 174 HIS ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 97 ASN ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 321 GLN ** j 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 81 GLN j 84 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8460 moved from start: 0.4711 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.097 82783 Z= 0.334 Angle : 0.758 14.841 120359 Z= 0.380 Chirality : 0.042 0.368 15001 Planarity : 0.006 0.134 8739 Dihedral : 25.452 179.474 33186 Min Nonbonded Distance : 1.751 Molprobity Statistics. All-atom Clashscore : 21.42 Ramachandran Plot: Outliers : 1.53 % Allowed : 11.19 % Favored : 87.28 % Rotamer: Outliers : 8.30 % Allowed : 28.00 % Favored : 63.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % 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 (0.12), residues: 4959 helix: 1.11 (0.13), residues: 1554 sheet: -1.30 (0.17), residues: 869 loop : -2.62 (0.12), residues: 2536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP A 195 HIS 0.010 0.002 HIS f 143 PHE 0.066 0.002 PHE D 24 TYR 0.041 0.002 TYR I 183 ARG 0.013 0.001 ARG J 108 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1321 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 966 time to evaluate : 4.584 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 ASP cc_start: 0.8241 (m-30) cc_final: 0.7485 (p0) REVERT: A 38 TYR cc_start: 0.8490 (t80) cc_final: 0.8072 (t80) REVERT: A 135 GLU cc_start: 0.9394 (tp30) cc_final: 0.8839 (tm-30) REVERT: B 22 ASP cc_start: 0.7722 (OUTLIER) cc_final: 0.7458 (t70) REVERT: B 28 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7830 (mm-30) REVERT: B 67 GLU cc_start: 0.8535 (tt0) cc_final: 0.8253 (tp30) REVERT: B 79 HIS cc_start: 0.8951 (m-70) cc_final: 0.8604 (m90) REVERT: C 69 LYS cc_start: 0.8236 (mttt) cc_final: 0.7348 (mmmm) REVERT: C 83 ASP cc_start: 0.8746 (m-30) cc_final: 0.7843 (p0) REVERT: C 124 LYS cc_start: 0.8879 (pttt) cc_final: 0.8560 (tptt) REVERT: C 131 ARG cc_start: 0.8998 (mtm110) cc_final: 0.8666 (ptp-170) REVERT: C 186 SER cc_start: 0.9209 (OUTLIER) cc_final: 0.8866 (t) REVERT: C 225 ASN cc_start: 0.9411 (t0) cc_final: 0.9193 (t0) REVERT: C 234 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8641 (mm) REVERT: C 245 MET cc_start: 0.9057 (mmm) cc_final: 0.8674 (tpp) REVERT: E 10 LYS cc_start: 0.8751 (OUTLIER) cc_final: 0.8410 (mttm) REVERT: E 23 LEU cc_start: 0.8493 (OUTLIER) cc_final: 0.8123 (mm) REVERT: E 37 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8656 (mtpt) REVERT: E 93 GLU cc_start: 0.9207 (mm-30) cc_final: 0.8496 (mm-30) REVERT: E 96 ASN cc_start: 0.8693 (m110) cc_final: 0.8175 (t0) REVERT: E 103 TYR cc_start: 0.9037 (m-80) cc_final: 0.8255 (m-80) REVERT: E 142 HIS cc_start: 0.8065 (OUTLIER) cc_final: 0.7603 (m90) REVERT: E 192 VAL cc_start: 0.9160 (OUTLIER) cc_final: 0.8920 (p) REVERT: E 200 ARG cc_start: 0.7205 (mtt180) cc_final: 0.6447 (tpp80) REVERT: E 230 GLU cc_start: 0.9162 (mt-10) cc_final: 0.8868 (mm-30) REVERT: E 251 GLU cc_start: 0.9009 (OUTLIER) cc_final: 0.8324 (tm-30) REVERT: G 1 MET cc_start: 0.8718 (mmm) cc_final: 0.7996 (ptp) REVERT: G 17 GLU cc_start: 0.9024 (mt-10) cc_final: 0.8643 (tp30) REVERT: G 31 ARG cc_start: 0.8367 (OUTLIER) cc_final: 0.8071 (ttp80) REVERT: G 32 ILE cc_start: 0.8846 (OUTLIER) cc_final: 0.8456 (pt) REVERT: G 50 PHE cc_start: 0.7610 (m-80) cc_final: 0.7362 (m-80) REVERT: G 56 ASN cc_start: 0.8821 (t0) cc_final: 0.8042 (t0) REVERT: G 96 SER cc_start: 0.9280 (OUTLIER) cc_final: 0.8950 (p) REVERT: G 105 ASP cc_start: 0.7947 (m-30) cc_final: 0.7210 (t70) REVERT: G 112 ILE cc_start: 0.8873 (OUTLIER) cc_final: 0.8375 (tp) REVERT: H 63 PRO cc_start: 0.8629 (Cg_exo) cc_final: 0.8390 (Cg_endo) REVERT: H 74 GLN cc_start: 0.7535 (OUTLIER) cc_final: 0.7087 (mm-40) REVERT: H 112 ARG cc_start: 0.8711 (OUTLIER) cc_final: 0.8282 (ptm160) REVERT: I 59 ARG cc_start: 0.8161 (OUTLIER) cc_final: 0.7179 (mtm110) REVERT: I 89 GLU cc_start: 0.9079 (tp30) cc_final: 0.8484 (tm-30) REVERT: I 96 LEU cc_start: 0.9392 (OUTLIER) cc_final: 0.9099 (tp) REVERT: I 112 TRP cc_start: 0.8176 (m-10) cc_final: 0.7799 (m-10) REVERT: I 114 GLU cc_start: 0.9493 (OUTLIER) cc_final: 0.9267 (mp0) REVERT: I 119 GLN cc_start: 0.8834 (OUTLIER) cc_final: 0.7951 (tp-100) REVERT: I 160 GLN cc_start: 0.8830 (mt0) cc_final: 0.8540 (mt0) REVERT: I 167 TYR cc_start: 0.8959 (m-10) cc_final: 0.8750 (m-80) REVERT: J 19 TYR cc_start: 0.9153 (OUTLIER) cc_final: 0.8844 (m-80) REVERT: J 62 ARG cc_start: 0.8340 (ptp90) cc_final: 0.7711 (ptp-110) REVERT: J 68 LYS cc_start: 0.8622 (mtmt) cc_final: 0.8304 (tttt) REVERT: J 110 GLN cc_start: 0.8704 (tt0) cc_final: 0.8492 (tt0) REVERT: L 55 ASP cc_start: 0.7976 (m-30) cc_final: 0.7010 (m-30) REVERT: L 67 ARG cc_start: 0.8870 (OUTLIER) cc_final: 0.8155 (ppt-90) REVERT: L 100 TYR cc_start: 0.9027 (m-10) cc_final: 0.8714 (m-80) REVERT: L 101 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8493 (mm-30) REVERT: L 116 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7654 (mmm160) REVERT: L 135 VAL cc_start: 0.9605 (t) cc_final: 0.9299 (m) REVERT: N 9 LYS cc_start: 0.9379 (mttt) cc_final: 0.8625 (tmtt) REVERT: N 31 ASP cc_start: 0.8735 (m-30) cc_final: 0.8109 (p0) REVERT: N 62 GLN cc_start: 0.8594 (mm-40) cc_final: 0.8381 (mm-40) REVERT: N 89 TYR cc_start: 0.8509 (OUTLIER) cc_final: 0.7928 (t80) REVERT: N 110 ASP cc_start: 0.8884 (m-30) cc_final: 0.8614 (m-30) REVERT: N 119 GLU cc_start: 0.8742 (mm-30) cc_final: 0.8429 (tm-30) REVERT: N 139 TRP cc_start: 0.8891 (m100) cc_final: 0.8287 (m100) REVERT: O 51 ASP cc_start: 0.8244 (m-30) cc_final: 0.7542 (t70) REVERT: O 53 ASP cc_start: 0.9298 (OUTLIER) cc_final: 0.8641 (m-30) REVERT: O 86 THR cc_start: 0.8980 (OUTLIER) cc_final: 0.8569 (p) REVERT: O 91 SER cc_start: 0.8282 (OUTLIER) cc_final: 0.7814 (t) REVERT: V 25 LYS cc_start: 0.8083 (mmtt) cc_final: 0.7822 (tppt) REVERT: V 28 ASP cc_start: 0.8654 (OUTLIER) cc_final: 0.8232 (m-30) REVERT: V 29 HIS cc_start: 0.8775 (m90) cc_final: 0.8503 (p90) REVERT: V 44 ARG cc_start: 0.7705 (mtt-85) cc_final: 0.7434 (mtt-85) REVERT: V 49 GLU cc_start: 0.9270 (mt-10) cc_final: 0.8820 (mp0) REVERT: V 72 LEU cc_start: 0.9480 (mt) cc_final: 0.9022 (mt) REVERT: V 75 GLN cc_start: 0.8544 (OUTLIER) cc_final: 0.8143 (mp10) REVERT: V 79 LEU cc_start: 0.9022 (mt) cc_final: 0.8654 (mt) REVERT: V 85 TYR cc_start: 0.9058 (m-80) cc_final: 0.8549 (p90) REVERT: W 23 ARG cc_start: 0.9110 (tpt170) cc_final: 0.8780 (tpt170) REVERT: W 49 GLU cc_start: 0.9377 (mm-30) cc_final: 0.8784 (tt0) REVERT: W 87 GLU cc_start: 0.9192 (mm-30) cc_final: 0.8963 (mp0) REVERT: X 75 GLN cc_start: 0.9462 (tt0) cc_final: 0.9095 (tm-30) REVERT: X 97 ASP cc_start: 0.8721 (t0) cc_final: 0.8430 (t70) REVERT: X 100 ASP cc_start: 0.7966 (m-30) cc_final: 0.7393 (m-30) REVERT: X 127 VAL cc_start: 0.8796 (OUTLIER) cc_final: 0.8574 (p) REVERT: X 130 VAL cc_start: 0.8599 (OUTLIER) cc_final: 0.8288 (p) REVERT: Y 53 ASP cc_start: 0.9181 (OUTLIER) cc_final: 0.8859 (p0) REVERT: Y 69 SER cc_start: 0.7844 (OUTLIER) cc_final: 0.7572 (m) REVERT: Y 78 SER cc_start: 0.8653 (t) cc_final: 0.8308 (p) REVERT: Y 79 VAL cc_start: 0.8905 (t) cc_final: 0.8641 (t) REVERT: Y 99 LYS cc_start: 0.7878 (tmtt) cc_final: 0.7631 (ttmm) REVERT: a 7 SER cc_start: 0.9387 (m) cc_final: 0.9025 (t) REVERT: a 12 LYS cc_start: 0.9596 (ttmm) cc_final: 0.9328 (ttmt) REVERT: a 25 ASN cc_start: 0.8567 (t0) cc_final: 0.8222 (t0) REVERT: a 26 CYS cc_start: 0.8003 (OUTLIER) cc_final: 0.7632 (m) REVERT: a 33 ASP cc_start: 0.9114 (m-30) cc_final: 0.8693 (m-30) REVERT: a 64 LEU cc_start: 0.8346 (tp) cc_final: 0.7668 (mt) REVERT: a 66 LYS cc_start: 0.8603 (mttt) cc_final: 0.8346 (ptpt) REVERT: a 68 TYR cc_start: 0.8963 (m-80) cc_final: 0.8695 (m-80) REVERT: b 15 GLU cc_start: 0.8447 (mt-10) cc_final: 0.8176 (mt-10) REVERT: e 29 GLN cc_start: 0.8503 (mm-40) cc_final: 0.7976 (pm20) REVERT: D 169 GLU cc_start: 0.8517 (OUTLIER) cc_final: 0.8280 (tt0) REVERT: D 178 ARG cc_start: 0.7547 (OUTLIER) cc_final: 0.6969 (ptm160) REVERT: D 184 ILE cc_start: 0.8910 (OUTLIER) cc_final: 0.8369 (tt) REVERT: F 71 TYR cc_start: 0.7222 (m-80) cc_final: 0.6195 (m-80) REVERT: F 92 VAL cc_start: 0.8855 (m) cc_final: 0.8593 (p) REVERT: F 100 MET cc_start: 0.8350 (mtm) cc_final: 0.7706 (ttm) REVERT: F 101 MET cc_start: 0.8780 (mmt) cc_final: 0.8405 (mmp) REVERT: F 178 THR cc_start: 0.9039 (OUTLIER) cc_final: 0.8558 (t) REVERT: F 199 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8236 (mm-30) REVERT: K 1 MET cc_start: 0.4253 (mmm) cc_final: 0.3363 (mtt) REVERT: K 59 PHE cc_start: 0.8437 (m-80) cc_final: 0.8157 (m-80) REVERT: K 76 LEU cc_start: 0.7939 (tp) cc_final: 0.7698 (tp) REVERT: M 47 ARG cc_start: 0.7910 (mmm-85) cc_final: 0.7203 (mtm180) REVERT: M 115 LYS cc_start: 0.5854 (pttt) cc_final: 0.5497 (mttt) REVERT: P 36 LEU cc_start: 0.7295 (mt) cc_final: 0.6660 (tp) REVERT: P 79 HIS cc_start: 0.8461 (OUTLIER) cc_final: 0.7541 (m90) REVERT: P 82 ASN cc_start: 0.8888 (p0) cc_final: 0.8413 (p0) REVERT: P 83 MET cc_start: 0.8123 (mmm) cc_final: 0.7702 (mmm) REVERT: P 84 ILE cc_start: 0.8881 (mp) cc_final: 0.8109 (mm) REVERT: P 114 HIS cc_start: 0.8641 (m90) cc_final: 0.8050 (m-70) REVERT: P 115 TYR cc_start: 0.6226 (m-80) cc_final: 0.6005 (m-80) REVERT: Q 26 LYS cc_start: 0.7505 (mttt) cc_final: 0.7143 (tptt) REVERT: Q 46 PHE cc_start: 0.8535 (t80) cc_final: 0.8178 (t80) REVERT: Q 52 LEU cc_start: 0.8751 (OUTLIER) cc_final: 0.8491 (mp) REVERT: Q 53 LEU cc_start: 0.8681 (OUTLIER) cc_final: 0.8387 (mt) REVERT: Q 60 PHE cc_start: 0.8038 (m-80) cc_final: 0.6847 (m-80) REVERT: Q 64 ASP cc_start: 0.7536 (m-30) cc_final: 0.7141 (m-30) REVERT: Q 122 ARG cc_start: 0.8987 (OUTLIER) cc_final: 0.7975 (mtm110) REVERT: R 14 LYS cc_start: 0.8597 (tmmt) cc_final: 0.8175 (tttt) REVERT: R 26 MET cc_start: 0.8402 (mmp) cc_final: 0.8014 (mmp) REVERT: R 56 HIS cc_start: 0.8747 (t-90) cc_final: 0.8455 (t-170) REVERT: R 84 TYR cc_start: 0.7288 (OUTLIER) cc_final: 0.6969 (m-10) REVERT: R 108 GLU cc_start: 0.8601 (mt-10) cc_final: 0.8049 (tp30) REVERT: S 75 ASN cc_start: 0.6447 (OUTLIER) cc_final: 0.6127 (t0) REVERT: S 79 TYR cc_start: 0.8242 (m-80) cc_final: 0.7967 (m-80) REVERT: S 93 ASN cc_start: 0.8205 (OUTLIER) cc_final: 0.7872 (t0) REVERT: S 94 ASP cc_start: 0.6917 (OUTLIER) cc_final: 0.6310 (p0) REVERT: S 137 HIS cc_start: 0.8115 (OUTLIER) cc_final: 0.7699 (m90) REVERT: T 33 TYR cc_start: 0.7704 (m-80) cc_final: 0.7416 (m-80) REVERT: T 43 ASN cc_start: 0.7949 (m-40) cc_final: 0.7503 (t0) REVERT: T 70 GLN cc_start: 0.8823 (pt0) cc_final: 0.8324 (mt0) REVERT: U 25 ASN cc_start: 0.9184 (OUTLIER) cc_final: 0.8426 (m-40) REVERT: U 35 GLU cc_start: 0.8854 (mm-30) cc_final: 0.8549 (tm-30) REVERT: U 43 LYS cc_start: 0.8959 (ttmt) cc_final: 0.8710 (tptp) REVERT: U 48 PHE cc_start: 0.7220 (m-80) cc_final: 0.6922 (m-10) REVERT: U 80 ASP cc_start: 0.8994 (t0) cc_final: 0.8400 (t0) REVERT: U 82 TYR cc_start: 0.8950 (m-80) cc_final: 0.7304 (m-80) REVERT: U 112 VAL cc_start: 0.8932 (t) cc_final: 0.8458 (m) REVERT: U 113 ASP cc_start: 0.8644 (t70) cc_final: 0.8236 (t0) REVERT: U 115 GLU cc_start: 0.7203 (tm-30) cc_final: 0.6830 (tm-30) REVERT: Z 46 LYS cc_start: 0.6164 (OUTLIER) cc_final: 0.5960 (ptpp) REVERT: Z 51 MET cc_start: 0.6943 (mmm) cc_final: 0.6577 (mtp) REVERT: Z 100 ILE cc_start: 0.6395 (mp) cc_final: 0.5805 (mm) REVERT: c 32 PHE cc_start: 0.5709 (OUTLIER) cc_final: 0.5274 (p90) REVERT: c 34 GLU cc_start: 0.7814 (OUTLIER) cc_final: 0.7575 (pp20) REVERT: c 49 ARG cc_start: 0.8665 (ttm170) cc_final: 0.7893 (ttp-110) REVERT: c 66 LEU cc_start: 0.6095 (mt) cc_final: 0.5802 (mt) REVERT: d 54 LYS cc_start: 0.8743 (mtmt) cc_final: 0.8410 (mtmt) REVERT: f 94 LYS cc_start: 0.7879 (OUTLIER) cc_final: 0.7136 (ptmt) REVERT: f 95 HIS cc_start: 0.7382 (t70) cc_final: 0.5791 (t-170) REVERT: g 18 ASN cc_start: 0.8686 (m-40) cc_final: 0.8224 (p0) REVERT: g 93 TRP cc_start: 0.8997 (m100) cc_final: 0.8765 (m100) REVERT: g 135 TRP cc_start: 0.8274 (m100) cc_final: 0.7845 (m100) REVERT: g 143 TYR cc_start: 0.8528 (OUTLIER) cc_final: 0.8094 (m-80) REVERT: g 179 MET cc_start: 0.7216 (mmm) cc_final: 0.6899 (mmm) REVERT: g 194 ARG cc_start: 0.8801 (mtm110) cc_final: 0.8257 (mmm-85) REVERT: g 205 TYR cc_start: 0.8756 (m-80) cc_final: 0.8117 (m-80) REVERT: g 280 GLU cc_start: 0.8656 (mt-10) cc_final: 0.8313 (tp30) REVERT: g 295 HIS cc_start: 0.8644 (p-80) cc_final: 0.8253 (p90) REVERT: h 12 ARG cc_start: 0.6826 (OUTLIER) cc_final: 0.6360 (mtt180) REVERT: i 55 ASN cc_start: 0.7136 (m-40) cc_final: 0.6929 (t0) REVERT: i 57 ARG cc_start: 0.7723 (mtt-85) cc_final: 0.7236 (mmt90) REVERT: i 62 ARG cc_start: 0.7117 (tmt170) cc_final: 0.6488 (tmm-80) REVERT: i 64 LYS cc_start: 0.7333 (mttt) cc_final: 0.7123 (mttm) REVERT: j 29 ARG cc_start: 0.8747 (mtp-110) cc_final: 0.8309 (mmt180) REVERT: j 32 GLN cc_start: 0.8435 (mt0) cc_final: 0.7682 (tp-100) REVERT: j 53 ARG cc_start: 0.8242 (mpt-90) cc_final: 0.7717 (mtp180) REVERT: j 56 LYS cc_start: 0.8399 (tttt) cc_final: 0.7692 (tptp) REVERT: j 60 LYS cc_start: 0.8412 (mmmt) cc_final: 0.7797 (tppt) outliers start: 355 outliers final: 239 residues processed: 1194 average time/residue: 0.7720 time to fit residues: 1548.0059 Evaluate side-chains 1195 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 902 time to evaluate : 4.579 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 SER Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 129 ASP Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 173 ILE Chi-restraints excluded: chain B residue 22 ASP Chi-restraints excluded: chain B residue 24 PHE Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 171 ILE Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 167 CYS Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 238 GLN Chi-restraints excluded: chain C residue 250 ASP Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 142 HIS Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 169 ILE Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 194 THR Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 251 GLU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 31 ARG Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 79 LYS Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 121 ILE Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 71 HIS Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 74 GLN Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 99 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 117 THR Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 43 ILE Chi-restraints excluded: chain I residue 59 ARG Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 114 GLU Chi-restraints excluded: chain I residue 119 GLN Chi-restraints excluded: chain I residue 158 ASP Chi-restraints excluded: chain I residue 197 LEU Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 19 TYR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 96 VAL Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 103 ASP Chi-restraints excluded: chain J residue 123 HIS Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 49 ILE Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 87 ARG Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 116 ARG Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 83 ILE Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 123 SER Chi-restraints excluded: chain O residue 136 ARG Chi-restraints excluded: chain V residue 28 ASP Chi-restraints excluded: chain V residue 33 GLN Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 58 SER Chi-restraints excluded: chain W residue 106 THR Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 94 ASN Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 3 ASP Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 36 SER Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 64 TYR Chi-restraints excluded: chain Y residue 69 SER Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 37 LYS Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain a residue 94 ILE Chi-restraints excluded: chain b residue 2 VAL Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 18 LYS Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 65 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 17 PHE Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 92 HIS Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 184 ILE Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 52 ASP Chi-restraints excluded: chain F residue 57 ASP Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 128 ASP Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 178 THR Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain K residue 7 ASP Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain P residue 25 LEU Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 89 MET Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 52 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 85 ILE Chi-restraints excluded: chain Q residue 104 GLU Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 139 GLN Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 38 ILE Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 54 THR Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 84 TYR Chi-restraints excluded: chain R residue 98 ASP Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 21 ASN Chi-restraints excluded: chain S residue 41 ARG Chi-restraints excluded: chain S residue 75 ASN Chi-restraints excluded: chain S residue 88 ARG Chi-restraints excluded: chain S residue 93 ASN Chi-restraints excluded: chain S residue 94 ASP Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain T residue 94 VAL Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain T residue 124 ILE Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 31 VAL Chi-restraints excluded: chain U residue 47 THR Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 30 VAL Chi-restraints excluded: chain c residue 32 PHE Chi-restraints excluded: chain c residue 33 LEU Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 26 SER Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain d residue 46 LYS Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 121 SER Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 202 HIS Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 227 ILE Chi-restraints excluded: chain g residue 232 LEU Chi-restraints excluded: chain g residue 239 MET Chi-restraints excluded: chain g residue 256 ARG Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 263 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 315 ASN Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain j residue 26 ILE Chi-restraints excluded: chain j residue 71 ASP Chi-restraints excluded: chain j residue 80 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 620 optimal weight: 7.9990 chunk 72 optimal weight: 10.0000 chunk 366 optimal weight: 8.9990 chunk 469 optimal weight: 9.9990 chunk 364 optimal weight: 1.9990 chunk 541 optimal weight: 7.9990 chunk 359 optimal weight: 7.9990 chunk 640 optimal weight: 7.9990 chunk 401 optimal weight: 0.2980 chunk 390 optimal weight: 9.9990 chunk 295 optimal weight: 10.0000 overall best weight: 5.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 224 ASN ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 80 ASN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 174 HIS ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 HIS ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 70 ASN ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 93 HIS ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 321 GLN ** j 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8455 moved from start: 0.5015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 82783 Z= 0.317 Angle : 0.753 14.626 120359 Z= 0.378 Chirality : 0.042 0.293 15001 Planarity : 0.006 0.134 8739 Dihedral : 25.463 179.292 33176 Min Nonbonded Distance : 1.769 Molprobity Statistics. All-atom Clashscore : 21.83 Ramachandran Plot: Outliers : 1.55 % Allowed : 11.39 % Favored : 87.05 % Rotamer: Outliers : 8.72 % Allowed : 28.21 % Favored : 63.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.12), residues: 4959 helix: 1.01 (0.13), residues: 1538 sheet: -1.36 (0.17), residues: 889 loop : -2.58 (0.12), residues: 2532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP A 195 HIS 0.010 0.001 HIS f 143 PHE 0.063 0.002 PHE D 24 TYR 0.043 0.002 TYR I 183 ARG 0.012 0.001 ARG V 71 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1312 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 373 poor density : 939 time to evaluate : 4.698 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 ASP cc_start: 0.8052 (m-30) cc_final: 0.7485 (p0) REVERT: A 38 TYR cc_start: 0.8479 (t80) cc_final: 0.8095 (t80) REVERT: A 55 GLU cc_start: 0.9448 (mt-10) cc_final: 0.8998 (tt0) REVERT: B 22 ASP cc_start: 0.8155 (OUTLIER) cc_final: 0.7639 (t70) REVERT: B 79 HIS cc_start: 0.8990 (m-70) cc_final: 0.8688 (m90) REVERT: B 115 ARG cc_start: 0.7691 (OUTLIER) cc_final: 0.7321 (ttm110) REVERT: C 69 LYS cc_start: 0.8222 (mttt) cc_final: 0.7290 (mmmm) REVERT: C 83 ASP cc_start: 0.8748 (m-30) cc_final: 0.7870 (p0) REVERT: C 124 LYS cc_start: 0.8878 (pttt) cc_final: 0.8545 (tptt) REVERT: C 131 ARG cc_start: 0.9000 (mtm110) cc_final: 0.8669 (ptp-110) REVERT: C 186 SER cc_start: 0.9221 (OUTLIER) cc_final: 0.8873 (t) REVERT: C 234 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8658 (mm) REVERT: C 245 MET cc_start: 0.9066 (mmm) cc_final: 0.8702 (tpp) REVERT: E 10 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8107 (mttm) REVERT: E 23 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.8059 (mm) REVERT: E 37 LYS cc_start: 0.8917 (OUTLIER) cc_final: 0.8625 (mtpt) REVERT: E 93 GLU cc_start: 0.9271 (mm-30) cc_final: 0.8606 (mm-30) REVERT: E 96 ASN cc_start: 0.8960 (m110) cc_final: 0.8407 (t0) REVERT: E 103 TYR cc_start: 0.8979 (m-80) cc_final: 0.8255 (m-80) REVERT: E 142 HIS cc_start: 0.8087 (OUTLIER) cc_final: 0.7886 (m90) REVERT: E 157 ASN cc_start: 0.9137 (t0) cc_final: 0.8546 (t0) REVERT: E 192 VAL cc_start: 0.9132 (OUTLIER) cc_final: 0.8899 (p) REVERT: E 199 GLU cc_start: 0.8271 (mp0) cc_final: 0.7885 (mp0) REVERT: E 200 ARG cc_start: 0.6685 (mtt180) cc_final: 0.6243 (tpp-160) REVERT: E 212 ASP cc_start: 0.6834 (OUTLIER) cc_final: 0.6558 (p0) REVERT: E 222 LEU cc_start: 0.9364 (tp) cc_final: 0.9113 (tp) REVERT: E 230 GLU cc_start: 0.9159 (mt-10) cc_final: 0.8916 (mm-30) REVERT: E 236 ILE cc_start: 0.9194 (mm) cc_final: 0.8941 (mm) REVERT: E 251 GLU cc_start: 0.9008 (OUTLIER) cc_final: 0.8312 (tm-30) REVERT: E 252 ARG cc_start: 0.6703 (mtt180) cc_final: 0.6346 (mtt180) REVERT: G 1 MET cc_start: 0.8809 (mmm) cc_final: 0.8002 (ptp) REVERT: G 17 GLU cc_start: 0.9018 (mt-10) cc_final: 0.8549 (tp30) REVERT: G 31 ARG cc_start: 0.8216 (OUTLIER) cc_final: 0.7825 (ttp80) REVERT: G 32 ILE cc_start: 0.8994 (OUTLIER) cc_final: 0.8447 (pt) REVERT: G 50 PHE cc_start: 0.7622 (m-80) cc_final: 0.7358 (m-80) REVERT: G 56 ASN cc_start: 0.8792 (t0) cc_final: 0.7856 (t0) REVERT: G 63 MET cc_start: 0.8392 (mmm) cc_final: 0.8124 (mmm) REVERT: G 96 SER cc_start: 0.9361 (OUTLIER) cc_final: 0.8993 (p) REVERT: G 105 ASP cc_start: 0.7990 (m-30) cc_final: 0.7239 (t70) REVERT: G 112 ILE cc_start: 0.8728 (OUTLIER) cc_final: 0.8208 (tp) REVERT: H 63 PRO cc_start: 0.8666 (Cg_exo) cc_final: 0.8443 (Cg_endo) REVERT: H 74 GLN cc_start: 0.7384 (OUTLIER) cc_final: 0.7027 (tp40) REVERT: H 92 PHE cc_start: 0.8883 (m-10) cc_final: 0.8633 (m-80) REVERT: H 112 ARG cc_start: 0.8795 (OUTLIER) cc_final: 0.8272 (ptm160) REVERT: I 59 ARG cc_start: 0.8191 (OUTLIER) cc_final: 0.7168 (mtm110) REVERT: I 89 GLU cc_start: 0.8907 (tp30) cc_final: 0.8512 (tm-30) REVERT: I 96 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.9055 (tp) REVERT: I 114 GLU cc_start: 0.9423 (OUTLIER) cc_final: 0.9190 (mp0) REVERT: I 119 GLN cc_start: 0.8780 (OUTLIER) cc_final: 0.7794 (tp-100) REVERT: I 160 GLN cc_start: 0.8803 (mt0) cc_final: 0.8425 (mt0) REVERT: J 68 LYS cc_start: 0.8640 (mtmt) cc_final: 0.8426 (tttt) REVERT: J 131 GLN cc_start: 0.9130 (OUTLIER) cc_final: 0.8869 (mt0) REVERT: L 92 HIS cc_start: 0.9444 (OUTLIER) cc_final: 0.9029 (t-90) REVERT: L 100 TYR cc_start: 0.8999 (m-10) cc_final: 0.8732 (m-10) REVERT: L 101 GLU cc_start: 0.8858 (mm-30) cc_final: 0.8639 (mm-30) REVERT: L 135 VAL cc_start: 0.9599 (t) cc_final: 0.9295 (m) REVERT: N 9 LYS cc_start: 0.9366 (mttt) cc_final: 0.8691 (tmtt) REVERT: N 62 GLN cc_start: 0.8594 (mm-40) cc_final: 0.8386 (mm-40) REVERT: N 89 TYR cc_start: 0.8565 (OUTLIER) cc_final: 0.7996 (t80) REVERT: N 110 ASP cc_start: 0.8866 (m-30) cc_final: 0.8608 (m-30) REVERT: N 119 GLU cc_start: 0.8803 (mm-30) cc_final: 0.8466 (tm-30) REVERT: N 139 TRP cc_start: 0.8841 (m100) cc_final: 0.8251 (m100) REVERT: N 140 LYS cc_start: 0.9128 (mmtt) cc_final: 0.8837 (tppt) REVERT: O 51 ASP cc_start: 0.8188 (m-30) cc_final: 0.7556 (t70) REVERT: O 86 THR cc_start: 0.8996 (OUTLIER) cc_final: 0.8502 (p) REVERT: O 91 SER cc_start: 0.8364 (OUTLIER) cc_final: 0.7923 (t) REVERT: V 9 VAL cc_start: 0.8739 (p) cc_final: 0.8400 (m) REVERT: V 27 LYS cc_start: 0.9046 (OUTLIER) cc_final: 0.8671 (mmtp) REVERT: V 28 ASP cc_start: 0.8582 (OUTLIER) cc_final: 0.8129 (m-30) REVERT: V 29 HIS cc_start: 0.8788 (m90) cc_final: 0.8452 (p90) REVERT: V 44 ARG cc_start: 0.7882 (mtt-85) cc_final: 0.7639 (mtt-85) REVERT: V 49 GLU cc_start: 0.9275 (mt-10) cc_final: 0.8779 (mp0) REVERT: V 72 LEU cc_start: 0.9486 (mt) cc_final: 0.9030 (mt) REVERT: V 75 GLN cc_start: 0.8517 (OUTLIER) cc_final: 0.8139 (mp10) REVERT: V 79 LEU cc_start: 0.9008 (mt) cc_final: 0.8280 (mt) REVERT: V 85 TYR cc_start: 0.8915 (m-80) cc_final: 0.8299 (p90) REVERT: W 23 ARG cc_start: 0.9177 (tpt170) cc_final: 0.8769 (tpt170) REVERT: W 51 GLU cc_start: 0.8497 (mp0) cc_final: 0.8216 (mp0) REVERT: W 72 CYS cc_start: 0.9034 (OUTLIER) cc_final: 0.8652 (t) REVERT: W 87 GLU cc_start: 0.9186 (mm-30) cc_final: 0.8964 (mp0) REVERT: X 75 GLN cc_start: 0.9479 (tt0) cc_final: 0.9125 (tm-30) REVERT: X 97 ASP cc_start: 0.8710 (t0) cc_final: 0.8427 (t70) REVERT: X 100 ASP cc_start: 0.7929 (m-30) cc_final: 0.7286 (m-30) REVERT: X 127 VAL cc_start: 0.8747 (OUTLIER) cc_final: 0.8532 (p) REVERT: X 130 VAL cc_start: 0.8634 (OUTLIER) cc_final: 0.8317 (p) REVERT: Y 69 SER cc_start: 0.8092 (OUTLIER) cc_final: 0.7858 (m) REVERT: Y 78 SER cc_start: 0.8690 (t) cc_final: 0.8376 (p) REVERT: Y 99 LYS cc_start: 0.7885 (tmtt) cc_final: 0.7630 (ttmm) REVERT: a 5 ARG cc_start: 0.9070 (OUTLIER) cc_final: 0.8358 (mpt-90) REVERT: a 7 SER cc_start: 0.9379 (m) cc_final: 0.9021 (t) REVERT: a 19 LYS cc_start: 0.8782 (mmtt) cc_final: 0.8551 (mmtp) REVERT: a 26 CYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7684 (m) REVERT: a 33 ASP cc_start: 0.9109 (OUTLIER) cc_final: 0.8693 (m-30) REVERT: a 64 LEU cc_start: 0.8367 (tp) cc_final: 0.7664 (mt) REVERT: a 66 LYS cc_start: 0.8548 (mttt) cc_final: 0.8296 (ptmt) REVERT: a 68 TYR cc_start: 0.8953 (m-80) cc_final: 0.8726 (m-80) REVERT: a 75 ILE cc_start: 0.9191 (OUTLIER) cc_final: 0.8931 (tt) REVERT: a 89 ARG cc_start: 0.8413 (ttm170) cc_final: 0.8178 (ttp80) REVERT: b 15 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8195 (mt-10) REVERT: e 29 GLN cc_start: 0.8509 (mm-40) cc_final: 0.7967 (pm20) REVERT: D 162 GLN cc_start: 0.9096 (tp-100) cc_final: 0.8853 (tp40) REVERT: D 169 GLU cc_start: 0.8490 (OUTLIER) cc_final: 0.8255 (tt0) REVERT: D 178 ARG cc_start: 0.7569 (OUTLIER) cc_final: 0.7007 (ptm160) REVERT: D 184 ILE cc_start: 0.8886 (OUTLIER) cc_final: 0.8354 (tt) REVERT: F 71 TYR cc_start: 0.7302 (m-80) cc_final: 0.6204 (m-80) REVERT: F 92 VAL cc_start: 0.8875 (m) cc_final: 0.8609 (p) REVERT: F 100 MET cc_start: 0.8539 (mtm) cc_final: 0.7904 (ttm) REVERT: F 101 MET cc_start: 0.8773 (mmt) cc_final: 0.8399 (mmp) REVERT: F 178 THR cc_start: 0.9048 (OUTLIER) cc_final: 0.8566 (t) REVERT: F 199 GLU cc_start: 0.8528 (mm-30) cc_final: 0.8224 (mm-30) REVERT: K 1 MET cc_start: 0.3227 (mmm) cc_final: 0.2897 (mtt) REVERT: K 6 GLU cc_start: 0.7989 (pm20) cc_final: 0.7226 (tp30) REVERT: K 59 PHE cc_start: 0.8431 (m-80) cc_final: 0.8139 (m-80) REVERT: M 47 ARG cc_start: 0.7931 (mmm-85) cc_final: 0.7154 (mtm180) REVERT: M 115 LYS cc_start: 0.6063 (pttt) cc_final: 0.5759 (mttt) REVERT: P 36 LEU cc_start: 0.7459 (mt) cc_final: 0.6848 (tp) REVERT: P 82 ASN cc_start: 0.8894 (p0) cc_final: 0.8604 (p0) REVERT: P 83 MET cc_start: 0.8073 (mmm) cc_final: 0.7640 (mmm) REVERT: P 84 ILE cc_start: 0.8910 (mp) cc_final: 0.8161 (mm) REVERT: P 111 MET cc_start: 0.7526 (OUTLIER) cc_final: 0.7071 (mmm) REVERT: P 114 HIS cc_start: 0.8534 (m90) cc_final: 0.8175 (m-70) REVERT: Q 26 LYS cc_start: 0.7410 (mttt) cc_final: 0.7073 (tptt) REVERT: Q 46 PHE cc_start: 0.8528 (t80) cc_final: 0.8150 (t80) REVERT: Q 52 LEU cc_start: 0.8810 (mt) cc_final: 0.8525 (mp) REVERT: Q 53 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8448 (mp) REVERT: Q 60 PHE cc_start: 0.8009 (m-80) cc_final: 0.6768 (m-80) REVERT: Q 64 ASP cc_start: 0.7495 (m-30) cc_final: 0.7183 (m-30) REVERT: Q 114 ARG cc_start: 0.5209 (OUTLIER) cc_final: 0.3098 (mtm180) REVERT: Q 122 ARG cc_start: 0.8941 (OUTLIER) cc_final: 0.7918 (mtm110) REVERT: R 14 LYS cc_start: 0.8632 (tmmt) cc_final: 0.8246 (tttt) REVERT: R 56 HIS cc_start: 0.8758 (t-90) cc_final: 0.8488 (t-170) REVERT: R 84 TYR cc_start: 0.7366 (t80) cc_final: 0.7048 (m-10) REVERT: R 108 GLU cc_start: 0.8580 (mt-10) cc_final: 0.8021 (tp30) REVERT: S 55 HIS cc_start: 0.6699 (m-70) cc_final: 0.6045 (p-80) REVERT: S 75 ASN cc_start: 0.6831 (OUTLIER) cc_final: 0.6457 (t0) REVERT: S 78 HIS cc_start: 0.8856 (m-70) cc_final: 0.8563 (m-70) REVERT: S 79 TYR cc_start: 0.8229 (m-80) cc_final: 0.7928 (m-80) REVERT: S 94 ASP cc_start: 0.6805 (OUTLIER) cc_final: 0.6164 (p0) REVERT: S 137 HIS cc_start: 0.8048 (OUTLIER) cc_final: 0.7675 (m90) REVERT: T 33 TYR cc_start: 0.7839 (m-80) cc_final: 0.7545 (m-80) REVERT: T 43 ASN cc_start: 0.7986 (m-40) cc_final: 0.7547 (t0) REVERT: U 25 ASN cc_start: 0.9196 (OUTLIER) cc_final: 0.8420 (m-40) REVERT: U 35 GLU cc_start: 0.8851 (mm-30) cc_final: 0.8540 (tm-30) REVERT: U 43 LYS cc_start: 0.8957 (ttmt) cc_final: 0.8713 (tptp) REVERT: U 80 ASP cc_start: 0.8990 (t0) cc_final: 0.8404 (t0) REVERT: U 82 TYR cc_start: 0.8938 (m-80) cc_final: 0.7553 (m-80) REVERT: U 112 VAL cc_start: 0.8917 (t) cc_final: 0.8435 (m) REVERT: U 113 ASP cc_start: 0.8617 (t70) cc_final: 0.8334 (t0) REVERT: U 115 GLU cc_start: 0.7335 (tm-30) cc_final: 0.6932 (tm-30) REVERT: Z 46 LYS cc_start: 0.6253 (OUTLIER) cc_final: 0.6010 (ptpp) REVERT: Z 51 MET cc_start: 0.6952 (mmm) cc_final: 0.6587 (mtp) REVERT: Z 100 ILE cc_start: 0.6239 (mp) cc_final: 0.5712 (mm) REVERT: c 34 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7645 (pp20) REVERT: c 49 ARG cc_start: 0.8825 (ttm170) cc_final: 0.8000 (ttp-110) REVERT: c 66 LEU cc_start: 0.5924 (mt) cc_final: 0.5683 (mt) REVERT: d 54 LYS cc_start: 0.8399 (mtmt) cc_final: 0.8109 (mtmt) REVERT: f 94 LYS cc_start: 0.8022 (OUTLIER) cc_final: 0.7173 (ptmt) REVERT: f 95 HIS cc_start: 0.7348 (t70) cc_final: 0.5832 (t-170) REVERT: g 18 ASN cc_start: 0.8676 (m-40) cc_final: 0.7852 (t0) REVERT: g 143 TYR cc_start: 0.8543 (OUTLIER) cc_final: 0.8078 (m-80) REVERT: g 179 MET cc_start: 0.7169 (mmm) cc_final: 0.6919 (mmm) REVERT: g 194 ARG cc_start: 0.8814 (mtm110) cc_final: 0.8181 (mmm-85) REVERT: g 205 TYR cc_start: 0.8819 (m-80) cc_final: 0.8190 (m-80) REVERT: g 295 HIS cc_start: 0.8599 (p-80) cc_final: 0.7870 (p-80) REVERT: h 6 ARG cc_start: 0.7313 (mmm160) cc_final: 0.7092 (mmm160) REVERT: h 12 ARG cc_start: 0.6865 (OUTLIER) cc_final: 0.6389 (mtt180) REVERT: i 57 ARG cc_start: 0.7609 (mtt-85) cc_final: 0.7212 (mmt90) REVERT: i 64 LYS cc_start: 0.7350 (mttt) cc_final: 0.6949 (ttmm) REVERT: j 29 ARG cc_start: 0.8764 (mtp-110) cc_final: 0.8379 (mtt-85) REVERT: j 53 ARG cc_start: 0.8180 (mpt-90) cc_final: 0.7745 (mtp180) REVERT: j 56 LYS cc_start: 0.8253 (tttt) cc_final: 0.7659 (tptp) REVERT: j 59 LYS cc_start: 0.6959 (OUTLIER) cc_final: 0.6608 (mmmm) REVERT: j 60 LYS cc_start: 0.8494 (mmmt) cc_final: 0.7939 (tppt) REVERT: j 68 ILE cc_start: 0.7217 (mp) cc_final: 0.6933 (mm) outliers start: 373 outliers final: 261 residues processed: 1180 average time/residue: 0.7749 time to fit residues: 1530.9023 Evaluate side-chains 1221 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 905 time to evaluate : 4.541 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 SER Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 31 VAL Chi-restraints excluded: chain A residue 32 HIS Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 146 LEU Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 173 ILE Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain A residue 192 THR Chi-restraints excluded: chain B residue 22 ASP Chi-restraints excluded: chain B residue 24 PHE Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 115 ARG Chi-restraints excluded: chain B residue 181 LEU Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 167 CYS Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 229 PHE Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 238 GLN Chi-restraints excluded: chain C residue 250 ASP Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 18 TRP Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 52 LEU Chi-restraints excluded: chain E residue 142 HIS Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 169 ILE Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 194 THR Chi-restraints excluded: chain E residue 212 ASP Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 251 GLU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 31 ARG Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 40 SER Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 79 LYS Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 121 ILE Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain H residue 8 ILE Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 71 HIS Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 74 GLN Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 99 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 117 THR Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 43 ILE Chi-restraints excluded: chain I residue 59 ARG Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 111 GLN Chi-restraints excluded: chain I residue 114 GLU Chi-restraints excluded: chain I residue 119 GLN Chi-restraints excluded: chain I residue 158 ASP Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain I residue 197 LEU Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 96 VAL Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 99 LEU Chi-restraints excluded: chain J residue 103 ASP Chi-restraints excluded: chain J residue 108 ARG Chi-restraints excluded: chain J residue 123 HIS Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain L residue 10 GLU Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 49 ILE Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 92 HIS Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 102 LEU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 26 THR Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 83 ILE Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 123 SER Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain O residue 136 ARG Chi-restraints excluded: chain V residue 27 LYS Chi-restraints excluded: chain V residue 28 ASP Chi-restraints excluded: chain V residue 33 GLN Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 58 SER Chi-restraints excluded: chain W residue 72 CYS Chi-restraints excluded: chain W residue 106 THR Chi-restraints excluded: chain X residue 11 SER Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 94 ASN Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 127 VAL Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 3 ASP Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 27 VAL Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 64 TYR Chi-restraints excluded: chain Y residue 69 SER Chi-restraints excluded: chain Y residue 124 SER Chi-restraints excluded: chain a residue 3 LYS Chi-restraints excluded: chain a residue 5 ARG Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 33 ASP Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 94 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 18 LYS Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 65 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 17 PHE Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 165 ASN Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 184 ILE Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 209 ILE Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 52 ASP Chi-restraints excluded: chain F residue 57 ASP Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 74 HIS Chi-restraints excluded: chain F residue 126 LEU Chi-restraints excluded: chain F residue 128 ASP Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 178 THR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 89 MET Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 111 MET Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 75 VAL Chi-restraints excluded: chain Q residue 85 ILE Chi-restraints excluded: chain Q residue 104 GLU Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 139 GLN Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 98 ASP Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 21 ASN Chi-restraints excluded: chain S residue 41 ARG Chi-restraints excluded: chain S residue 75 ASN Chi-restraints excluded: chain S residue 88 ARG Chi-restraints excluded: chain S residue 94 ASP Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain T residue 94 VAL Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 31 VAL Chi-restraints excluded: chain U residue 47 THR Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain U residue 103 ILE Chi-restraints excluded: chain Z residue 46 LYS Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 30 VAL Chi-restraints excluded: chain c residue 33 LEU Chi-restraints excluded: chain c residue 34 GLU Chi-restraints excluded: chain c residue 37 THR Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 16 LYS Chi-restraints excluded: chain d residue 26 SER Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain d residue 46 LYS Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain f residue 124 CYS Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 69 VAL Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 227 ILE Chi-restraints excluded: chain g residue 232 LEU Chi-restraints excluded: chain g residue 239 MET Chi-restraints excluded: chain g residue 256 ARG Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 263 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 297 VAL Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 38 ILE Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 71 ASP Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 105 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 396 optimal weight: 3.9990 chunk 255 optimal weight: 2.9990 chunk 382 optimal weight: 3.9990 chunk 193 optimal weight: 6.9990 chunk 125 optimal weight: 10.0000 chunk 124 optimal weight: 30.0000 chunk 407 optimal weight: 3.9990 chunk 436 optimal weight: 4.9990 chunk 316 optimal weight: 9.9990 chunk 59 optimal weight: 8.9990 chunk 503 optimal weight: 0.5980 overall best weight: 3.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN E 57 ASN E 67 GLN ** E 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 HIS V 29 HIS W 80 ASN ** X 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 174 HIS ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 20 HIS ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 321 GLN ** j 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8418 moved from start: 0.5237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.091 82783 Z= 0.230 Angle : 0.712 15.391 120359 Z= 0.357 Chirality : 0.040 0.306 15001 Planarity : 0.006 0.133 8739 Dihedral : 25.359 178.978 33163 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 19.81 Ramachandran Plot: Outliers : 1.49 % Allowed : 10.81 % Favored : 87.70 % Rotamer: Outliers : 7.55 % Allowed : 29.29 % Favored : 63.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % 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: -1.66 (0.12), residues: 4959 helix: 1.07 (0.13), residues: 1536 sheet: -1.23 (0.17), residues: 881 loop : -2.54 (0.12), residues: 2542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP g 151 HIS 0.035 0.001 HIS F 74 PHE 0.069 0.002 PHE D 24 TYR 0.040 0.002 TYR I 183 ARG 0.009 0.001 ARG Q 114 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1309 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 986 time to evaluate : 4.539 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 ASP cc_start: 0.8090 (m-30) cc_final: 0.7458 (p0) REVERT: A 38 TYR cc_start: 0.8452 (t80) cc_final: 0.8040 (t80) REVERT: A 55 GLU cc_start: 0.9449 (mt-10) cc_final: 0.8961 (tt0) REVERT: A 135 GLU cc_start: 0.9364 (tp30) cc_final: 0.8813 (tm-30) REVERT: A 193 GLN cc_start: 0.8674 (tm-30) cc_final: 0.8404 (pp30) REVERT: B 22 ASP cc_start: 0.8120 (OUTLIER) cc_final: 0.7497 (t70) REVERT: B 79 HIS cc_start: 0.8975 (m-70) cc_final: 0.8676 (m90) REVERT: B 115 ARG cc_start: 0.7671 (OUTLIER) cc_final: 0.7310 (ttm110) REVERT: B 134 VAL cc_start: 0.8950 (t) cc_final: 0.8705 (m) REVERT: C 69 LYS cc_start: 0.8177 (mttt) cc_final: 0.7206 (mmmm) REVERT: C 83 ASP cc_start: 0.8738 (m-30) cc_final: 0.7823 (p0) REVERT: C 124 LYS cc_start: 0.8879 (pttt) cc_final: 0.8532 (tptt) REVERT: C 131 ARG cc_start: 0.8971 (mtm110) cc_final: 0.8635 (ptp-170) REVERT: C 186 SER cc_start: 0.9182 (OUTLIER) cc_final: 0.8860 (t) REVERT: C 194 GLN cc_start: 0.9532 (mm-40) cc_final: 0.9323 (mm110) REVERT: C 234 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8637 (mm) REVERT: C 245 MET cc_start: 0.9014 (mmm) cc_final: 0.8757 (tpp) REVERT: E 10 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8314 (mttm) REVERT: E 23 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8087 (mm) REVERT: E 37 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8591 (mtpt) REVERT: E 75 LYS cc_start: 0.8487 (mttt) cc_final: 0.8242 (mmtm) REVERT: E 93 GLU cc_start: 0.9273 (mm-30) cc_final: 0.8543 (mm-30) REVERT: E 96 ASN cc_start: 0.8955 (m110) cc_final: 0.8381 (t0) REVERT: E 103 TYR cc_start: 0.8980 (m-80) cc_final: 0.8136 (m-80) REVERT: E 142 HIS cc_start: 0.8024 (OUTLIER) cc_final: 0.7497 (m90) REVERT: E 157 ASN cc_start: 0.9159 (t0) cc_final: 0.8650 (t0) REVERT: E 182 TYR cc_start: 0.8828 (t80) cc_final: 0.7802 (t80) REVERT: E 192 VAL cc_start: 0.9130 (OUTLIER) cc_final: 0.8880 (p) REVERT: E 199 GLU cc_start: 0.8245 (mp0) cc_final: 0.7866 (mp0) REVERT: E 200 ARG cc_start: 0.6753 (mtt180) cc_final: 0.6187 (tpp-160) REVERT: E 212 ASP cc_start: 0.6886 (OUTLIER) cc_final: 0.6630 (p0) REVERT: E 222 LEU cc_start: 0.9378 (tp) cc_final: 0.9096 (tp) REVERT: E 230 GLU cc_start: 0.9153 (mt-10) cc_final: 0.8913 (mm-30) REVERT: E 236 ILE cc_start: 0.9135 (mm) cc_final: 0.8874 (mm) REVERT: E 251 GLU cc_start: 0.9005 (OUTLIER) cc_final: 0.8287 (tm-30) REVERT: G 1 MET cc_start: 0.8832 (mmm) cc_final: 0.7941 (ptp) REVERT: G 17 GLU cc_start: 0.9013 (mt-10) cc_final: 0.8526 (tp30) REVERT: G 31 ARG cc_start: 0.8335 (OUTLIER) cc_final: 0.7945 (ttp80) REVERT: G 32 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8495 (pt) REVERT: G 56 ASN cc_start: 0.8692 (t0) cc_final: 0.7951 (t0) REVERT: G 63 MET cc_start: 0.8580 (mmm) cc_final: 0.8047 (mmm) REVERT: G 105 ASP cc_start: 0.7829 (m-30) cc_final: 0.7095 (t70) REVERT: G 112 ILE cc_start: 0.8690 (OUTLIER) cc_final: 0.8217 (tp) REVERT: G 170 THR cc_start: 0.7414 (p) cc_final: 0.7039 (t) REVERT: H 41 LEU cc_start: 0.7883 (mp) cc_final: 0.7664 (mp) REVERT: H 63 PRO cc_start: 0.8544 (Cg_exo) cc_final: 0.8302 (Cg_endo) REVERT: H 74 GLN cc_start: 0.7314 (OUTLIER) cc_final: 0.6983 (tp40) REVERT: H 112 ARG cc_start: 0.8711 (OUTLIER) cc_final: 0.8184 (ptm160) REVERT: I 59 ARG cc_start: 0.8115 (OUTLIER) cc_final: 0.7205 (mtm-85) REVERT: I 74 ARG cc_start: 0.8504 (mtt180) cc_final: 0.8026 (mpt-90) REVERT: I 89 GLU cc_start: 0.8891 (tp30) cc_final: 0.8474 (tm-30) REVERT: I 96 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.9103 (tm) REVERT: I 114 GLU cc_start: 0.9450 (OUTLIER) cc_final: 0.9212 (mp0) REVERT: I 119 GLN cc_start: 0.8864 (tt0) cc_final: 0.7911 (tp-100) REVERT: I 160 GLN cc_start: 0.8742 (mt0) cc_final: 0.8395 (mt0) REVERT: I 179 ARG cc_start: 0.8020 (OUTLIER) cc_final: 0.7284 (mpt-90) REVERT: J 68 LYS cc_start: 0.8682 (mtmt) cc_final: 0.8415 (tttt) REVERT: J 131 GLN cc_start: 0.9105 (OUTLIER) cc_final: 0.8180 (mt0) REVERT: L 49 ILE cc_start: 0.8601 (OUTLIER) cc_final: 0.8157 (pt) REVERT: L 92 HIS cc_start: 0.9436 (OUTLIER) cc_final: 0.9074 (t-90) REVERT: L 100 TYR cc_start: 0.8925 (m-10) cc_final: 0.8685 (m-10) REVERT: L 101 GLU cc_start: 0.8770 (mm-30) cc_final: 0.8548 (mm-30) REVERT: L 129 ARG cc_start: 0.9267 (OUTLIER) cc_final: 0.8703 (ttp80) REVERT: L 135 VAL cc_start: 0.9587 (t) cc_final: 0.9273 (m) REVERT: N 9 LYS cc_start: 0.9326 (mttt) cc_final: 0.8543 (tmtt) REVERT: N 62 GLN cc_start: 0.8554 (mm-40) cc_final: 0.8351 (mm-40) REVERT: N 89 TYR cc_start: 0.8504 (OUTLIER) cc_final: 0.8016 (t80) REVERT: N 105 ASN cc_start: 0.8590 (OUTLIER) cc_final: 0.8204 (m110) REVERT: N 110 ASP cc_start: 0.8816 (m-30) cc_final: 0.8563 (m-30) REVERT: N 119 GLU cc_start: 0.8860 (mm-30) cc_final: 0.8560 (tm-30) REVERT: N 140 LYS cc_start: 0.9104 (mmtt) cc_final: 0.8635 (ttmt) REVERT: O 29 HIS cc_start: 0.8491 (OUTLIER) cc_final: 0.7142 (t-170) REVERT: O 51 ASP cc_start: 0.8142 (m-30) cc_final: 0.7471 (t70) REVERT: O 53 ASP cc_start: 0.9260 (OUTLIER) cc_final: 0.8517 (m-30) REVERT: O 86 THR cc_start: 0.9044 (OUTLIER) cc_final: 0.8573 (p) REVERT: O 91 SER cc_start: 0.8400 (OUTLIER) cc_final: 0.8021 (t) REVERT: V 25 LYS cc_start: 0.7860 (mmtt) cc_final: 0.7553 (tppt) REVERT: V 28 ASP cc_start: 0.8494 (OUTLIER) cc_final: 0.8109 (m-30) REVERT: V 29 HIS cc_start: 0.8832 (m-70) cc_final: 0.8480 (p90) REVERT: V 44 ARG cc_start: 0.7815 (mtt-85) cc_final: 0.7562 (mtt-85) REVERT: V 49 GLU cc_start: 0.9270 (mt-10) cc_final: 0.8684 (mp0) REVERT: V 72 LEU cc_start: 0.9505 (mt) cc_final: 0.9038 (mt) REVERT: V 75 GLN cc_start: 0.8634 (OUTLIER) cc_final: 0.8307 (mp10) REVERT: V 79 LEU cc_start: 0.8991 (mt) cc_final: 0.8444 (mt) REVERT: V 85 TYR cc_start: 0.9043 (m-80) cc_final: 0.8490 (p90) REVERT: W 23 ARG cc_start: 0.9196 (tpt170) cc_final: 0.8748 (tpt170) REVERT: W 49 GLU cc_start: 0.9310 (mm-30) cc_final: 0.8753 (tt0) REVERT: W 72 CYS cc_start: 0.8796 (OUTLIER) cc_final: 0.7687 (p) REVERT: W 87 GLU cc_start: 0.9103 (mm-30) cc_final: 0.8880 (mp0) REVERT: X 43 PHE cc_start: 0.8878 (m-10) cc_final: 0.8559 (m-10) REVERT: X 60 GLU cc_start: 0.8305 (mt-10) cc_final: 0.8030 (mt-10) REVERT: X 75 GLN cc_start: 0.9506 (tt0) cc_final: 0.9139 (tm-30) REVERT: X 97 ASP cc_start: 0.8847 (t0) cc_final: 0.8607 (t70) REVERT: X 100 ASP cc_start: 0.7957 (m-30) cc_final: 0.7349 (m-30) REVERT: X 130 VAL cc_start: 0.8551 (OUTLIER) cc_final: 0.8210 (p) REVERT: Y 25 VAL cc_start: 0.9335 (t) cc_final: 0.9075 (p) REVERT: Y 42 GLU cc_start: 0.8917 (tm-30) cc_final: 0.8387 (tm-30) REVERT: Y 46 GLU cc_start: 0.8643 (OUTLIER) cc_final: 0.7612 (pm20) REVERT: Y 69 SER cc_start: 0.7897 (OUTLIER) cc_final: 0.7648 (m) REVERT: Y 78 SER cc_start: 0.8671 (t) cc_final: 0.8358 (p) REVERT: Y 99 LYS cc_start: 0.7866 (tmtt) cc_final: 0.7601 (ttmm) REVERT: a 5 ARG cc_start: 0.8979 (OUTLIER) cc_final: 0.8374 (mpt-90) REVERT: a 7 SER cc_start: 0.9357 (m) cc_final: 0.9007 (t) REVERT: a 26 CYS cc_start: 0.7986 (OUTLIER) cc_final: 0.7705 (m) REVERT: a 33 ASP cc_start: 0.9118 (m-30) cc_final: 0.8741 (m-30) REVERT: a 64 LEU cc_start: 0.8343 (tp) cc_final: 0.7644 (mt) REVERT: a 66 LYS cc_start: 0.8476 (mttt) cc_final: 0.8217 (ptmt) REVERT: a 68 TYR cc_start: 0.8929 (m-80) cc_final: 0.8724 (m-80) REVERT: a 75 ILE cc_start: 0.9147 (OUTLIER) cc_final: 0.8883 (tt) REVERT: a 89 ARG cc_start: 0.8405 (ttm170) cc_final: 0.8154 (ttp80) REVERT: b 15 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8203 (mt-10) REVERT: e 29 GLN cc_start: 0.8639 (mm-40) cc_final: 0.8036 (pm20) REVERT: D 123 VAL cc_start: 0.8711 (t) cc_final: 0.8408 (p) REVERT: D 169 GLU cc_start: 0.8503 (OUTLIER) cc_final: 0.8260 (tt0) REVERT: D 178 ARG cc_start: 0.7591 (OUTLIER) cc_final: 0.7019 (ptm160) REVERT: D 184 ILE cc_start: 0.8876 (OUTLIER) cc_final: 0.8347 (tt) REVERT: F 71 TYR cc_start: 0.7278 (m-80) cc_final: 0.6178 (m-80) REVERT: F 92 VAL cc_start: 0.8797 (m) cc_final: 0.8481 (p) REVERT: F 100 MET cc_start: 0.8489 (mtm) cc_final: 0.7850 (ttm) REVERT: F 101 MET cc_start: 0.8744 (mmt) cc_final: 0.8365 (mmp) REVERT: F 104 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.7877 (ptm160) REVERT: F 178 THR cc_start: 0.8994 (OUTLIER) cc_final: 0.8524 (t) REVERT: F 199 GLU cc_start: 0.8560 (mm-30) cc_final: 0.8255 (mm-30) REVERT: K 1 MET cc_start: 0.3235 (mmm) cc_final: 0.2960 (mtm) REVERT: K 6 GLU cc_start: 0.8113 (pm20) cc_final: 0.7226 (tp30) REVERT: K 8 ARG cc_start: 0.8824 (ttt-90) cc_final: 0.8345 (ttt-90) REVERT: K 59 PHE cc_start: 0.8353 (m-80) cc_final: 0.8126 (m-80) REVERT: M 47 ARG cc_start: 0.7885 (mmm-85) cc_final: 0.7084 (mtm180) REVERT: M 115 LYS cc_start: 0.5988 (pttt) cc_final: 0.5682 (mttt) REVERT: P 36 LEU cc_start: 0.7555 (mt) cc_final: 0.6986 (tp) REVERT: P 83 MET cc_start: 0.8097 (mmm) cc_final: 0.7694 (mmm) REVERT: P 84 ILE cc_start: 0.8895 (mp) cc_final: 0.8257 (mm) REVERT: P 111 MET cc_start: 0.7791 (mmt) cc_final: 0.7368 (mmm) REVERT: P 114 HIS cc_start: 0.8520 (m90) cc_final: 0.8039 (m90) REVERT: Q 26 LYS cc_start: 0.7502 (mttt) cc_final: 0.7113 (tptt) REVERT: Q 46 PHE cc_start: 0.8520 (t80) cc_final: 0.8205 (t80) REVERT: Q 52 LEU cc_start: 0.8807 (mt) cc_final: 0.8500 (mp) REVERT: Q 53 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8403 (mp) REVERT: Q 60 PHE cc_start: 0.7956 (m-80) cc_final: 0.6749 (m-80) REVERT: Q 64 ASP cc_start: 0.7454 (m-30) cc_final: 0.7149 (m-30) REVERT: Q 114 ARG cc_start: 0.5139 (OUTLIER) cc_final: 0.2968 (mtm180) REVERT: Q 122 ARG cc_start: 0.8938 (OUTLIER) cc_final: 0.8144 (mtm110) REVERT: R 21 TYR cc_start: 0.8125 (t80) cc_final: 0.7756 (t80) REVERT: R 56 HIS cc_start: 0.8747 (t-90) cc_final: 0.8489 (t-170) REVERT: R 84 TYR cc_start: 0.7417 (t80) cc_final: 0.7108 (m-10) REVERT: R 108 GLU cc_start: 0.8568 (mt-10) cc_final: 0.7993 (tp30) REVERT: S 55 HIS cc_start: 0.6695 (m-70) cc_final: 0.6042 (p-80) REVERT: S 75 ASN cc_start: 0.6876 (OUTLIER) cc_final: 0.6619 (t0) REVERT: S 78 HIS cc_start: 0.8937 (m-70) cc_final: 0.8736 (m90) REVERT: S 81 ILE cc_start: 0.7259 (mp) cc_final: 0.7055 (mp) REVERT: S 86 LEU cc_start: 0.7693 (mp) cc_final: 0.7005 (mt) REVERT: S 93 ASN cc_start: 0.8194 (OUTLIER) cc_final: 0.7854 (t0) REVERT: S 94 ASP cc_start: 0.6774 (OUTLIER) cc_final: 0.6204 (p0) REVERT: S 137 HIS cc_start: 0.7964 (OUTLIER) cc_final: 0.7588 (m90) REVERT: T 33 TYR cc_start: 0.7815 (m-80) cc_final: 0.7510 (m-80) REVERT: T 43 ASN cc_start: 0.8047 (m-40) cc_final: 0.7536 (t0) REVERT: T 111 LEU cc_start: 0.8106 (tm) cc_final: 0.6937 (mp) REVERT: U 25 ASN cc_start: 0.9169 (OUTLIER) cc_final: 0.8445 (m-40) REVERT: U 35 GLU cc_start: 0.8856 (mm-30) cc_final: 0.8531 (tm-30) REVERT: U 43 LYS cc_start: 0.8958 (ttmt) cc_final: 0.8706 (tptp) REVERT: U 82 TYR cc_start: 0.8954 (m-80) cc_final: 0.8503 (m-80) REVERT: U 112 VAL cc_start: 0.8891 (t) cc_final: 0.8415 (m) REVERT: U 113 ASP cc_start: 0.8647 (t70) cc_final: 0.8363 (t0) REVERT: U 115 GLU cc_start: 0.7353 (tm-30) cc_final: 0.6960 (tm-30) REVERT: Z 51 MET cc_start: 0.6966 (mmm) cc_final: 0.6606 (mtp) REVERT: Z 100 ILE cc_start: 0.6292 (mp) cc_final: 0.5724 (mm) REVERT: c 49 ARG cc_start: 0.8858 (ttm170) cc_final: 0.8019 (ttp-110) REVERT: f 94 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7183 (ptmt) REVERT: f 95 HIS cc_start: 0.7360 (t70) cc_final: 0.5746 (t-170) REVERT: f 144 SER cc_start: 0.6840 (p) cc_final: 0.6486 (t) REVERT: g 18 ASN cc_start: 0.8641 (m-40) cc_final: 0.7871 (t0) REVERT: g 143 TYR cc_start: 0.8531 (OUTLIER) cc_final: 0.8072 (m-80) REVERT: g 179 MET cc_start: 0.7191 (mmm) cc_final: 0.6901 (mmm) REVERT: g 193 TYR cc_start: 0.5777 (OUTLIER) cc_final: 0.5198 (m-10) REVERT: g 194 ARG cc_start: 0.8772 (mtm110) cc_final: 0.8153 (mmm-85) REVERT: g 205 TYR cc_start: 0.8775 (m-80) cc_final: 0.8152 (m-80) REVERT: g 260 THR cc_start: 0.6656 (OUTLIER) cc_final: 0.6127 (p) REVERT: g 295 HIS cc_start: 0.8630 (p-80) cc_final: 0.7918 (p-80) REVERT: h 6 ARG cc_start: 0.7339 (mmm160) cc_final: 0.7087 (mmm160) REVERT: h 12 ARG cc_start: 0.6856 (OUTLIER) cc_final: 0.6375 (mtt-85) REVERT: i 41 MET cc_start: 0.8882 (tpp) cc_final: 0.8456 (mpp) REVERT: i 62 ARG cc_start: 0.7162 (OUTLIER) cc_final: 0.6742 (tmm-80) REVERT: i 93 HIS cc_start: 0.7166 (t70) cc_final: 0.6366 (t70) REVERT: j 29 ARG cc_start: 0.8745 (mtp-110) cc_final: 0.8398 (mtt90) REVERT: j 32 GLN cc_start: 0.8520 (mt0) cc_final: 0.7753 (tp-100) REVERT: j 53 ARG cc_start: 0.8160 (mpt-90) cc_final: 0.7764 (mtp180) REVERT: j 56 LYS cc_start: 0.8208 (tttt) cc_final: 0.7580 (tptp) REVERT: j 60 LYS cc_start: 0.8386 (mmmt) cc_final: 0.7815 (tppt) outliers start: 323 outliers final: 225 residues processed: 1192 average time/residue: 0.7865 time to fit residues: 1568.0146 Evaluate side-chains 1208 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 283 poor density : 925 time to evaluate : 4.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 SER Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 188 LEU Chi-restraints excluded: chain B residue 22 ASP Chi-restraints excluded: chain B residue 24 PHE Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 115 ARG Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 167 CYS Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 52 LEU Chi-restraints excluded: chain E residue 142 HIS Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 169 ILE Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 192 VAL Chi-restraints excluded: chain E residue 194 THR Chi-restraints excluded: chain E residue 212 ASP Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 251 GLU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 31 ARG Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain H residue 8 ILE Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 71 HIS Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 74 GLN Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 126 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 43 ILE Chi-restraints excluded: chain I residue 59 ARG Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 114 GLU Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 99 LEU Chi-restraints excluded: chain J residue 103 ASP Chi-restraints excluded: chain J residue 123 HIS Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain L residue 49 ILE Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 92 HIS Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 129 ARG Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 31 ASP Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 29 HIS Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 123 SER Chi-restraints excluded: chain O residue 136 ARG Chi-restraints excluded: chain V residue 18 SER Chi-restraints excluded: chain V residue 28 ASP Chi-restraints excluded: chain V residue 33 GLN Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 58 SER Chi-restraints excluded: chain W residue 72 CYS Chi-restraints excluded: chain W residue 106 THR Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 94 ASN Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 3 ASP Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 64 TYR Chi-restraints excluded: chain Y residue 69 SER Chi-restraints excluded: chain Y residue 124 SER Chi-restraints excluded: chain a residue 5 ARG Chi-restraints excluded: chain a residue 26 CYS Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 18 LYS Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 60 SER Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 80 ARG Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 17 PHE Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 165 ASN Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 184 ILE Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 209 ILE Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 52 ASP Chi-restraints excluded: chain F residue 57 ASP Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 104 ARG Chi-restraints excluded: chain F residue 128 ASP Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 178 THR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 210 SER Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain K residue 21 LEU Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 89 MET Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 75 VAL Chi-restraints excluded: chain Q residue 85 ILE Chi-restraints excluded: chain Q residue 104 GLU Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 139 GLN Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 103 ASP Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 41 ARG Chi-restraints excluded: chain S residue 75 ASN Chi-restraints excluded: chain S residue 93 ASN Chi-restraints excluded: chain S residue 94 ASP Chi-restraints excluded: chain S residue 114 GLU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain T residue 23 GLN Chi-restraints excluded: chain T residue 94 VAL Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 31 VAL Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain U residue 103 ILE Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 30 VAL Chi-restraints excluded: chain c residue 33 LEU Chi-restraints excluded: chain c residue 37 THR Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 16 LYS Chi-restraints excluded: chain d residue 26 SER Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain d residue 46 LYS Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 69 VAL Chi-restraints excluded: chain g residue 121 SER Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 193 TYR Chi-restraints excluded: chain g residue 202 HIS Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 227 ILE Chi-restraints excluded: chain g residue 232 LEU Chi-restraints excluded: chain g residue 256 ARG Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 297 VAL Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain i residue 75 ASP Chi-restraints excluded: chain j residue 71 ASP Chi-restraints excluded: chain j residue 80 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 583 optimal weight: 2.9990 chunk 614 optimal weight: 30.0000 chunk 560 optimal weight: 2.9990 chunk 597 optimal weight: 20.0000 chunk 613 optimal weight: 7.9990 chunk 359 optimal weight: 2.9990 chunk 260 optimal weight: 0.6980 chunk 469 optimal weight: 7.9990 chunk 183 optimal weight: 9.9990 chunk 539 optimal weight: 6.9990 chunk 564 optimal weight: 8.9990 overall best weight: 3.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 GLN E 142 HIS ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 174 HIS ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 HIS ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 70 ASN ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 321 GLN ** j 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8416 moved from start: 0.5399 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.089 82783 Z= 0.240 Angle : 0.716 16.258 120359 Z= 0.357 Chirality : 0.040 0.283 15001 Planarity : 0.006 0.133 8739 Dihedral : 25.285 178.955 33150 Min Nonbonded Distance : 1.763 Molprobity Statistics. All-atom Clashscore : 20.34 Ramachandran Plot: Outliers : 1.47 % Allowed : 11.19 % Favored : 87.34 % Rotamer: Outliers : 7.46 % Allowed : 29.69 % Favored : 62.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % 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: -1.66 (0.12), residues: 4959 helix: 1.05 (0.13), residues: 1531 sheet: -1.25 (0.17), residues: 886 loop : -2.52 (0.12), residues: 2542 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP g 151 HIS 0.010 0.001 HIS f 143 PHE 0.061 0.002 PHE D 24 TYR 0.038 0.002 TYR Q 49 ARG 0.013 0.001 ARG E 59 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1277 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 958 time to evaluate : 4.685 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 ASP cc_start: 0.8219 (m-30) cc_final: 0.7505 (p0) REVERT: A 38 TYR cc_start: 0.8439 (t80) cc_final: 0.8040 (t80) REVERT: A 55 GLU cc_start: 0.9442 (mt-10) cc_final: 0.8953 (tt0) REVERT: A 135 GLU cc_start: 0.9363 (tp30) cc_final: 0.8810 (tm-30) REVERT: A 193 GLN cc_start: 0.8847 (tm-30) cc_final: 0.8559 (pp30) REVERT: B 79 HIS cc_start: 0.8994 (m-70) cc_final: 0.8765 (m90) REVERT: B 83 LYS cc_start: 0.8367 (OUTLIER) cc_final: 0.8115 (tttt) REVERT: B 115 ARG cc_start: 0.7677 (OUTLIER) cc_final: 0.7325 (ttm110) REVERT: B 134 VAL cc_start: 0.8931 (t) cc_final: 0.8694 (m) REVERT: C 69 LYS cc_start: 0.8195 (mttt) cc_final: 0.7198 (mmmm) REVERT: C 83 ASP cc_start: 0.8728 (m-30) cc_final: 0.7836 (p0) REVERT: C 124 LYS cc_start: 0.8878 (pttt) cc_final: 0.8495 (tptp) REVERT: C 131 ARG cc_start: 0.8985 (mtm110) cc_final: 0.8660 (ptp-170) REVERT: C 186 SER cc_start: 0.9184 (OUTLIER) cc_final: 0.8869 (t) REVERT: C 194 GLN cc_start: 0.9534 (mm-40) cc_final: 0.9326 (mm110) REVERT: C 234 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8605 (mm) REVERT: C 245 MET cc_start: 0.9006 (mmm) cc_final: 0.8750 (tpp) REVERT: E 10 LYS cc_start: 0.8687 (OUTLIER) cc_final: 0.8340 (mttm) REVERT: E 23 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8072 (mm) REVERT: E 37 LYS cc_start: 0.8881 (OUTLIER) cc_final: 0.8592 (mtpt) REVERT: E 75 LYS cc_start: 0.8489 (mttt) cc_final: 0.8248 (mmtm) REVERT: E 93 GLU cc_start: 0.9289 (mm-30) cc_final: 0.8560 (mm-30) REVERT: E 96 ASN cc_start: 0.8952 (m110) cc_final: 0.8386 (t0) REVERT: E 103 TYR cc_start: 0.8962 (m-80) cc_final: 0.8201 (m-80) REVERT: E 142 HIS cc_start: 0.7888 (OUTLIER) cc_final: 0.7688 (m90) REVERT: E 157 ASN cc_start: 0.9177 (t0) cc_final: 0.8784 (t0) REVERT: E 182 TYR cc_start: 0.8831 (t80) cc_final: 0.8338 (t80) REVERT: E 199 GLU cc_start: 0.8305 (mp0) cc_final: 0.7720 (mp0) REVERT: E 200 ARG cc_start: 0.6812 (mtt180) cc_final: 0.6198 (tpp-160) REVERT: E 212 ASP cc_start: 0.6793 (OUTLIER) cc_final: 0.6543 (p0) REVERT: E 230 GLU cc_start: 0.9167 (mt-10) cc_final: 0.8940 (mm-30) REVERT: E 251 GLU cc_start: 0.8945 (OUTLIER) cc_final: 0.8270 (tm-30) REVERT: E 252 ARG cc_start: 0.6848 (mtt180) cc_final: 0.6546 (mtt180) REVERT: G 1 MET cc_start: 0.8910 (mmm) cc_final: 0.8011 (ptp) REVERT: G 17 GLU cc_start: 0.9034 (mt-10) cc_final: 0.8540 (tp30) REVERT: G 31 ARG cc_start: 0.8330 (OUTLIER) cc_final: 0.7945 (ttp80) REVERT: G 32 ILE cc_start: 0.8814 (OUTLIER) cc_final: 0.8538 (pt) REVERT: G 56 ASN cc_start: 0.8710 (t0) cc_final: 0.7905 (t0) REVERT: G 105 ASP cc_start: 0.7848 (m-30) cc_final: 0.7113 (t70) REVERT: G 112 ILE cc_start: 0.8688 (OUTLIER) cc_final: 0.8229 (tp) REVERT: H 63 PRO cc_start: 0.8560 (Cg_exo) cc_final: 0.8313 (Cg_endo) REVERT: H 92 PHE cc_start: 0.8866 (m-80) cc_final: 0.8569 (m-80) REVERT: H 112 ARG cc_start: 0.8681 (OUTLIER) cc_final: 0.8202 (ptm160) REVERT: I 59 ARG cc_start: 0.8150 (OUTLIER) cc_final: 0.7215 (mtm-85) REVERT: I 89 GLU cc_start: 0.8894 (tp30) cc_final: 0.8467 (tm-30) REVERT: I 96 LEU cc_start: 0.9325 (OUTLIER) cc_final: 0.9018 (tp) REVERT: I 111 GLN cc_start: 0.8978 (mp10) cc_final: 0.8773 (mp10) REVERT: I 114 GLU cc_start: 0.9504 (OUTLIER) cc_final: 0.9256 (mm-30) REVERT: I 119 GLN cc_start: 0.8865 (tt0) cc_final: 0.7952 (tp-100) REVERT: I 160 GLN cc_start: 0.8721 (mt0) cc_final: 0.8365 (mt0) REVERT: I 161 PHE cc_start: 0.8463 (OUTLIER) cc_final: 0.7856 (m-80) REVERT: I 179 ARG cc_start: 0.7983 (OUTLIER) cc_final: 0.7292 (mpt-90) REVERT: J 68 LYS cc_start: 0.8669 (mtmt) cc_final: 0.8466 (tttt) REVERT: J 69 ARG cc_start: 0.7910 (mpt180) cc_final: 0.7436 (mpt180) REVERT: J 131 GLN cc_start: 0.9067 (OUTLIER) cc_final: 0.8102 (mt0) REVERT: L 92 HIS cc_start: 0.9423 (OUTLIER) cc_final: 0.9019 (t-90) REVERT: L 100 TYR cc_start: 0.8926 (m-10) cc_final: 0.8687 (m-10) REVERT: L 101 GLU cc_start: 0.8735 (mm-30) cc_final: 0.8515 (mm-30) REVERT: L 116 ARG cc_start: 0.7980 (mmt-90) cc_final: 0.7451 (mmm160) REVERT: L 129 ARG cc_start: 0.9271 (OUTLIER) cc_final: 0.8913 (ttp80) REVERT: L 135 VAL cc_start: 0.9588 (t) cc_final: 0.9272 (m) REVERT: N 9 LYS cc_start: 0.9338 (mttt) cc_final: 0.8638 (tmtt) REVERT: N 62 GLN cc_start: 0.8525 (mm-40) cc_final: 0.8313 (mm-40) REVERT: N 89 TYR cc_start: 0.8504 (OUTLIER) cc_final: 0.7961 (t80) REVERT: N 103 GLU cc_start: 0.9304 (tp30) cc_final: 0.9072 (pp20) REVERT: N 105 ASN cc_start: 0.8632 (OUTLIER) cc_final: 0.8241 (m110) REVERT: N 110 ASP cc_start: 0.8818 (m-30) cc_final: 0.8568 (m-30) REVERT: N 119 GLU cc_start: 0.8870 (mm-30) cc_final: 0.8567 (tm-30) REVERT: N 140 LYS cc_start: 0.9095 (mmtt) cc_final: 0.8609 (ttmt) REVERT: O 51 ASP cc_start: 0.8119 (m-30) cc_final: 0.7484 (t70) REVERT: O 53 ASP cc_start: 0.9273 (OUTLIER) cc_final: 0.8540 (m-30) REVERT: O 86 THR cc_start: 0.9023 (OUTLIER) cc_final: 0.8537 (p) REVERT: O 91 SER cc_start: 0.8434 (OUTLIER) cc_final: 0.8019 (t) REVERT: V 25 LYS cc_start: 0.7999 (mmtt) cc_final: 0.7682 (tppt) REVERT: V 28 ASP cc_start: 0.8510 (OUTLIER) cc_final: 0.8103 (m-30) REVERT: V 29 HIS cc_start: 0.8800 (m-70) cc_final: 0.8492 (p90) REVERT: V 44 ARG cc_start: 0.7808 (mtt-85) cc_final: 0.7550 (mtt-85) REVERT: V 49 GLU cc_start: 0.9203 (mt-10) cc_final: 0.8622 (mp0) REVERT: V 72 LEU cc_start: 0.9510 (mt) cc_final: 0.9039 (mt) REVERT: V 75 GLN cc_start: 0.8631 (OUTLIER) cc_final: 0.8292 (mp10) REVERT: V 79 LEU cc_start: 0.8979 (mt) cc_final: 0.8429 (mt) REVERT: V 85 TYR cc_start: 0.9016 (m-80) cc_final: 0.8464 (p90) REVERT: W 23 ARG cc_start: 0.9187 (tpt170) cc_final: 0.8774 (tpt170) REVERT: W 49 GLU cc_start: 0.9307 (mm-30) cc_final: 0.8771 (tt0) REVERT: W 51 GLU cc_start: 0.8461 (mp0) cc_final: 0.7992 (mp0) REVERT: W 83 ILE cc_start: 0.9075 (OUTLIER) cc_final: 0.8733 (tp) REVERT: W 87 GLU cc_start: 0.9144 (mm-30) cc_final: 0.8901 (mp0) REVERT: X 43 PHE cc_start: 0.8871 (m-10) cc_final: 0.8495 (m-10) REVERT: X 60 GLU cc_start: 0.8271 (mt-10) cc_final: 0.7989 (mt-10) REVERT: X 75 GLN cc_start: 0.9510 (tt0) cc_final: 0.9147 (tm-30) REVERT: X 97 ASP cc_start: 0.8846 (t0) cc_final: 0.8602 (t70) REVERT: X 100 ASP cc_start: 0.7920 (m-30) cc_final: 0.7336 (m-30) REVERT: X 130 VAL cc_start: 0.8644 (OUTLIER) cc_final: 0.8344 (p) REVERT: Y 42 GLU cc_start: 0.8873 (tm-30) cc_final: 0.8354 (tm-30) REVERT: Y 46 GLU cc_start: 0.8624 (OUTLIER) cc_final: 0.7563 (pm20) REVERT: Y 69 SER cc_start: 0.7966 (OUTLIER) cc_final: 0.7729 (m) REVERT: Y 74 LEU cc_start: 0.9110 (mp) cc_final: 0.8832 (tp) REVERT: Y 78 SER cc_start: 0.8690 (t) cc_final: 0.8372 (p) REVERT: Y 99 LYS cc_start: 0.7985 (tmtt) cc_final: 0.7703 (ttmm) REVERT: a 5 ARG cc_start: 0.8951 (OUTLIER) cc_final: 0.8406 (mpt-90) REVERT: a 7 SER cc_start: 0.9365 (m) cc_final: 0.9027 (t) REVERT: a 33 ASP cc_start: 0.9133 (m-30) cc_final: 0.8558 (m-30) REVERT: a 64 LEU cc_start: 0.8363 (tp) cc_final: 0.7693 (mt) REVERT: a 66 LYS cc_start: 0.8509 (mttt) cc_final: 0.8234 (ptmt) REVERT: a 75 ILE cc_start: 0.9067 (OUTLIER) cc_final: 0.8752 (tt) REVERT: a 89 ARG cc_start: 0.8573 (ttm170) cc_final: 0.8338 (ttp80) REVERT: b 15 GLU cc_start: 0.8475 (mt-10) cc_final: 0.8224 (mt-10) REVERT: e 29 GLN cc_start: 0.8611 (mm-40) cc_final: 0.8001 (pm20) REVERT: D 123 VAL cc_start: 0.8681 (t) cc_final: 0.8391 (p) REVERT: D 156 PHE cc_start: 0.7240 (m-80) cc_final: 0.6966 (t80) REVERT: D 169 GLU cc_start: 0.8454 (OUTLIER) cc_final: 0.8233 (tt0) REVERT: D 178 ARG cc_start: 0.7588 (OUTLIER) cc_final: 0.6990 (ptm160) REVERT: D 184 ILE cc_start: 0.8863 (OUTLIER) cc_final: 0.8328 (tt) REVERT: F 71 TYR cc_start: 0.7330 (m-80) cc_final: 0.6210 (m-80) REVERT: F 92 VAL cc_start: 0.8853 (m) cc_final: 0.8588 (p) REVERT: F 100 MET cc_start: 0.8519 (mtm) cc_final: 0.7870 (ttm) REVERT: F 101 MET cc_start: 0.8744 (mmt) cc_final: 0.8360 (mmp) REVERT: F 104 ARG cc_start: 0.8490 (OUTLIER) cc_final: 0.7852 (ptm160) REVERT: F 178 THR cc_start: 0.9000 (OUTLIER) cc_final: 0.8514 (t) REVERT: F 199 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8253 (mm-30) REVERT: K 1 MET cc_start: 0.3544 (mmm) cc_final: 0.3145 (mtm) REVERT: K 6 GLU cc_start: 0.8157 (pm20) cc_final: 0.7288 (tp30) REVERT: K 59 PHE cc_start: 0.8356 (m-80) cc_final: 0.8118 (m-80) REVERT: M 47 ARG cc_start: 0.7883 (mmm-85) cc_final: 0.7067 (mtm180) REVERT: M 115 LYS cc_start: 0.5988 (pttt) cc_final: 0.5696 (mttt) REVERT: P 36 LEU cc_start: 0.7560 (mt) cc_final: 0.6987 (tp) REVERT: P 83 MET cc_start: 0.8073 (mmm) cc_final: 0.7705 (mmm) REVERT: P 84 ILE cc_start: 0.8852 (mp) cc_final: 0.8250 (mm) REVERT: P 111 MET cc_start: 0.7758 (mmt) cc_final: 0.7335 (mmm) REVERT: P 114 HIS cc_start: 0.8447 (m90) cc_final: 0.7973 (m90) REVERT: Q 26 LYS cc_start: 0.7638 (mttt) cc_final: 0.7262 (tptt) REVERT: Q 46 PHE cc_start: 0.8644 (t80) cc_final: 0.8310 (t80) REVERT: Q 52 LEU cc_start: 0.8771 (mt) cc_final: 0.8455 (mt) REVERT: Q 53 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8337 (mp) REVERT: Q 60 PHE cc_start: 0.7831 (m-80) cc_final: 0.6639 (m-80) REVERT: Q 82 ARG cc_start: 0.9180 (mtp-110) cc_final: 0.8941 (mtp-110) REVERT: Q 122 ARG cc_start: 0.8927 (OUTLIER) cc_final: 0.8182 (mtm110) REVERT: Q 125 GLU cc_start: 0.8694 (pm20) cc_final: 0.8457 (pm20) REVERT: Q 137 ARG cc_start: 0.8112 (mmt180) cc_final: 0.7428 (mmm160) REVERT: R 21 TYR cc_start: 0.8137 (t80) cc_final: 0.7757 (t80) REVERT: R 56 HIS cc_start: 0.8739 (t-90) cc_final: 0.8482 (t-170) REVERT: R 84 TYR cc_start: 0.7410 (OUTLIER) cc_final: 0.7107 (m-10) REVERT: R 108 GLU cc_start: 0.8599 (mt-10) cc_final: 0.8064 (tp30) REVERT: S 55 HIS cc_start: 0.6705 (m-70) cc_final: 0.6039 (p-80) REVERT: S 75 ASN cc_start: 0.6505 (OUTLIER) cc_final: 0.6265 (t0) REVERT: S 86 LEU cc_start: 0.7748 (mp) cc_final: 0.7071 (mt) REVERT: S 93 ASN cc_start: 0.8192 (OUTLIER) cc_final: 0.7982 (t0) REVERT: S 103 ASN cc_start: 0.7481 (m-40) cc_final: 0.7105 (p0) REVERT: S 137 HIS cc_start: 0.7943 (OUTLIER) cc_final: 0.7574 (m90) REVERT: T 33 TYR cc_start: 0.7846 (m-80) cc_final: 0.7528 (m-80) REVERT: T 43 ASN cc_start: 0.8045 (m-40) cc_final: 0.7494 (t0) REVERT: U 25 ASN cc_start: 0.9115 (OUTLIER) cc_final: 0.8328 (m-40) REVERT: U 35 GLU cc_start: 0.8857 (mm-30) cc_final: 0.8522 (tm-30) REVERT: U 43 LYS cc_start: 0.8955 (ttmt) cc_final: 0.8705 (tptp) REVERT: U 50 LEU cc_start: 0.6142 (tp) cc_final: 0.5576 (mt) REVERT: U 82 TYR cc_start: 0.8827 (m-80) cc_final: 0.8596 (m-80) REVERT: U 112 VAL cc_start: 0.8887 (t) cc_final: 0.8408 (m) REVERT: U 113 ASP cc_start: 0.8636 (t70) cc_final: 0.8357 (t0) REVERT: U 115 GLU cc_start: 0.7360 (tm-30) cc_final: 0.6956 (tm-30) REVERT: Z 51 MET cc_start: 0.6931 (mmm) cc_final: 0.6560 (mtp) REVERT: Z 100 ILE cc_start: 0.6294 (mp) cc_final: 0.5742 (mm) REVERT: c 27 GLN cc_start: 0.8253 (mm110) cc_final: 0.7404 (mt0) REVERT: c 49 ARG cc_start: 0.8870 (ttm170) cc_final: 0.7993 (ttp-110) REVERT: f 94 LYS cc_start: 0.8044 (OUTLIER) cc_final: 0.7174 (ptmt) REVERT: f 95 HIS cc_start: 0.7357 (t70) cc_final: 0.5709 (t-170) REVERT: f 144 SER cc_start: 0.7076 (p) cc_final: 0.6667 (t) REVERT: g 18 ASN cc_start: 0.8676 (m-40) cc_final: 0.7870 (t0) REVERT: g 143 TYR cc_start: 0.8533 (OUTLIER) cc_final: 0.8073 (m-80) REVERT: g 179 MET cc_start: 0.7157 (mmm) cc_final: 0.6882 (mmm) REVERT: g 193 TYR cc_start: 0.5757 (OUTLIER) cc_final: 0.5145 (m-10) REVERT: g 194 ARG cc_start: 0.8807 (mtm110) cc_final: 0.8195 (mmm-85) REVERT: g 205 TYR cc_start: 0.8661 (m-80) cc_final: 0.8120 (m-80) REVERT: g 295 HIS cc_start: 0.8568 (p-80) cc_final: 0.8129 (p90) REVERT: h 6 ARG cc_start: 0.7445 (mmm160) cc_final: 0.7231 (mmm160) REVERT: h 12 ARG cc_start: 0.6852 (OUTLIER) cc_final: 0.6382 (mtt-85) REVERT: i 40 LYS cc_start: 0.7979 (ptmt) cc_final: 0.7656 (tppt) REVERT: i 41 MET cc_start: 0.8838 (tpp) cc_final: 0.8443 (mpp) REVERT: i 62 ARG cc_start: 0.7109 (OUTLIER) cc_final: 0.6677 (tmm-80) REVERT: i 93 HIS cc_start: 0.7198 (t70) cc_final: 0.6333 (t70) REVERT: j 29 ARG cc_start: 0.8756 (mtp-110) cc_final: 0.8381 (mmt180) REVERT: j 32 GLN cc_start: 0.8520 (mt0) cc_final: 0.7737 (tp-100) REVERT: j 53 ARG cc_start: 0.8128 (mpt-90) cc_final: 0.7740 (mtp180) REVERT: j 56 LYS cc_start: 0.8276 (tttt) cc_final: 0.7657 (tptp) REVERT: j 60 LYS cc_start: 0.8364 (mmmt) cc_final: 0.7783 (tppt) outliers start: 319 outliers final: 240 residues processed: 1155 average time/residue: 0.7794 time to fit residues: 1521.8300 Evaluate side-chains 1223 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 931 time to evaluate : 4.510 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 SER Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 83 LYS Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 115 ARG Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 167 CYS Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 238 GLN Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 52 LEU Chi-restraints excluded: chain E residue 67 GLN Chi-restraints excluded: chain E residue 142 HIS Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 169 ILE Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 194 THR Chi-restraints excluded: chain E residue 212 ASP Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 248 ILE Chi-restraints excluded: chain E residue 251 GLU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 31 ARG Chi-restraints excluded: chain G residue 32 ILE Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 79 LYS Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain H residue 8 ILE Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 71 HIS Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 117 THR Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 126 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 43 ILE Chi-restraints excluded: chain I residue 59 ARG Chi-restraints excluded: chain I residue 62 THR Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 114 GLU Chi-restraints excluded: chain I residue 161 PHE Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 194 LEU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 96 VAL Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 99 LEU Chi-restraints excluded: chain J residue 103 ASP Chi-restraints excluded: chain J residue 123 HIS Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 49 ILE Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 92 HIS Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 129 ARG Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 3 ARG Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 31 ASP Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 29 HIS Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 123 SER Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain O residue 136 ARG Chi-restraints excluded: chain V residue 28 ASP Chi-restraints excluded: chain V residue 33 GLN Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 58 SER Chi-restraints excluded: chain W residue 83 ILE Chi-restraints excluded: chain W residue 99 PHE Chi-restraints excluded: chain W residue 106 THR Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 94 ASN Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 3 ASP Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 64 TYR Chi-restraints excluded: chain Y residue 69 SER Chi-restraints excluded: chain Y residue 124 SER Chi-restraints excluded: chain a residue 5 ARG Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 45 VAL Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 18 LYS Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 65 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 80 ARG Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 165 ASN Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 184 ILE Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 209 ILE Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 52 ASP Chi-restraints excluded: chain F residue 57 ASP Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 104 ARG Chi-restraints excluded: chain F residue 128 ASP Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 178 THR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 210 SER Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 70 ASN Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 75 VAL Chi-restraints excluded: chain Q residue 85 ILE Chi-restraints excluded: chain Q residue 104 GLU Chi-restraints excluded: chain Q residue 121 SER Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 139 GLN Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 61 ILE Chi-restraints excluded: chain R residue 84 TYR Chi-restraints excluded: chain R residue 98 ASP Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 21 ASN Chi-restraints excluded: chain S residue 75 ASN Chi-restraints excluded: chain S residue 93 ASN Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain T residue 23 GLN Chi-restraints excluded: chain T residue 94 VAL Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain U residue 25 ASN Chi-restraints excluded: chain U residue 31 VAL Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 30 VAL Chi-restraints excluded: chain c residue 33 LEU Chi-restraints excluded: chain c residue 37 THR Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 16 LYS Chi-restraints excluded: chain d residue 26 SER Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain d residue 46 LYS Chi-restraints excluded: chain f residue 85 TYR Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain g residue 26 THR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 69 VAL Chi-restraints excluded: chain g residue 121 SER Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 193 TYR Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 227 ILE Chi-restraints excluded: chain g residue 232 LEU Chi-restraints excluded: chain g residue 256 ARG Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 297 VAL Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 38 ILE Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain j residue 26 ILE Chi-restraints excluded: chain j residue 61 ASP Chi-restraints excluded: chain j residue 71 ASP Chi-restraints excluded: chain j residue 80 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 595 optimal weight: 20.0000 chunk 392 optimal weight: 0.8980 chunk 631 optimal weight: 10.0000 chunk 385 optimal weight: 3.9990 chunk 299 optimal weight: 1.9990 chunk 439 optimal weight: 9.9990 chunk 662 optimal weight: 0.9980 chunk 609 optimal weight: 9.9990 chunk 527 optimal weight: 30.0000 chunk 54 optimal weight: 10.0000 chunk 407 optimal weight: 6.9990 overall best weight: 2.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 GLN ** E 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 197 ASN ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 89 ASN ** X 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 174 HIS ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 105 ASN ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8404 moved from start: 0.5524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.087 82783 Z= 0.226 Angle : 0.711 16.940 120359 Z= 0.355 Chirality : 0.039 0.317 15001 Planarity : 0.006 0.133 8739 Dihedral : 25.244 179.087 33147 Min Nonbonded Distance : 1.814 Molprobity Statistics. All-atom Clashscore : 20.09 Ramachandran Plot: Outliers : 1.45 % Allowed : 10.97 % Favored : 87.58 % Rotamer: Outliers : 6.99 % Allowed : 30.22 % Favored : 62.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % 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: -1.66 (0.12), residues: 4959 helix: 1.01 (0.13), residues: 1535 sheet: -1.23 (0.17), residues: 877 loop : -2.51 (0.12), residues: 2547 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP A 195 HIS 0.016 0.001 HIS E 142 PHE 0.061 0.002 PHE D 24 TYR 0.036 0.002 TYR I 183 ARG 0.008 0.001 ARG e 42 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9918 Ramachandran restraints generated. 4959 Oldfield, 0 Emsley, 4959 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1266 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 967 time to evaluate : 4.551 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 ASP cc_start: 0.8200 (m-30) cc_final: 0.7500 (p0) REVERT: A 38 TYR cc_start: 0.8426 (t80) cc_final: 0.8038 (t80) REVERT: A 55 GLU cc_start: 0.9443 (mt-10) cc_final: 0.8954 (tt0) REVERT: A 135 GLU cc_start: 0.9363 (tp30) cc_final: 0.8799 (tm-30) REVERT: A 193 GLN cc_start: 0.8839 (tm-30) cc_final: 0.8550 (pp30) REVERT: B 24 PHE cc_start: 0.8543 (m-10) cc_final: 0.7956 (p90) REVERT: B 79 HIS cc_start: 0.8981 (m-70) cc_final: 0.8709 (m90) REVERT: B 115 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.7451 (ttm110) REVERT: B 134 VAL cc_start: 0.8935 (t) cc_final: 0.8693 (m) REVERT: B 191 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8773 (mm-30) REVERT: C 83 ASP cc_start: 0.8718 (m-30) cc_final: 0.7830 (p0) REVERT: C 124 LYS cc_start: 0.8885 (pttt) cc_final: 0.8460 (tptp) REVERT: C 131 ARG cc_start: 0.8956 (mtm110) cc_final: 0.8602 (ptp-110) REVERT: C 186 SER cc_start: 0.9172 (OUTLIER) cc_final: 0.8867 (t) REVERT: C 194 GLN cc_start: 0.9535 (mm-40) cc_final: 0.9334 (mm110) REVERT: C 234 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8620 (mm) REVERT: C 245 MET cc_start: 0.8955 (mmm) cc_final: 0.8464 (mmt) REVERT: E 10 LYS cc_start: 0.8659 (OUTLIER) cc_final: 0.8296 (mttm) REVERT: E 23 LEU cc_start: 0.8412 (OUTLIER) cc_final: 0.8080 (mm) REVERT: E 37 LYS cc_start: 0.8888 (OUTLIER) cc_final: 0.8618 (mtpt) REVERT: E 93 GLU cc_start: 0.9297 (mm-30) cc_final: 0.8514 (mm-30) REVERT: E 96 ASN cc_start: 0.8975 (m110) cc_final: 0.8528 (t0) REVERT: E 97 GLU cc_start: 0.9170 (tt0) cc_final: 0.8911 (tt0) REVERT: E 103 TYR cc_start: 0.8942 (m-80) cc_final: 0.8184 (m-80) REVERT: E 142 HIS cc_start: 0.7870 (OUTLIER) cc_final: 0.7622 (m-70) REVERT: E 143 ASP cc_start: 0.7498 (OUTLIER) cc_final: 0.6957 (m-30) REVERT: E 157 ASN cc_start: 0.9065 (t0) cc_final: 0.8762 (t0) REVERT: E 182 TYR cc_start: 0.8773 (t80) cc_final: 0.8312 (t80) REVERT: E 199 GLU cc_start: 0.8033 (mp0) cc_final: 0.7665 (mp0) REVERT: E 200 ARG cc_start: 0.6610 (mtt180) cc_final: 0.5638 (tpp80) REVERT: E 212 ASP cc_start: 0.6773 (OUTLIER) cc_final: 0.6527 (p0) REVERT: E 230 GLU cc_start: 0.9155 (mt-10) cc_final: 0.8935 (mm-30) REVERT: E 251 GLU cc_start: 0.8969 (OUTLIER) cc_final: 0.8255 (tm-30) REVERT: E 252 ARG cc_start: 0.6809 (mtt180) cc_final: 0.6504 (mtt180) REVERT: G 1 MET cc_start: 0.8770 (mmm) cc_final: 0.7811 (ptp) REVERT: G 17 GLU cc_start: 0.9036 (mt-10) cc_final: 0.8537 (tp30) REVERT: G 31 ARG cc_start: 0.8315 (OUTLIER) cc_final: 0.7901 (ttp80) REVERT: G 56 ASN cc_start: 0.8691 (t0) cc_final: 0.8045 (t0) REVERT: G 105 ASP cc_start: 0.7851 (m-30) cc_final: 0.7117 (t70) REVERT: G 112 ILE cc_start: 0.8683 (OUTLIER) cc_final: 0.8231 (tp) REVERT: G 169 TYR cc_start: 0.7742 (m-10) cc_final: 0.7520 (m-10) REVERT: G 170 THR cc_start: 0.7180 (p) cc_final: 0.6825 (t) REVERT: H 63 PRO cc_start: 0.8501 (Cg_exo) cc_final: 0.8275 (Cg_endo) REVERT: H 92 PHE cc_start: 0.8903 (m-80) cc_final: 0.8663 (m-80) REVERT: H 112 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.8189 (ptm160) REVERT: H 173 TYR cc_start: 0.8690 (t80) cc_final: 0.8466 (t80) REVERT: H 182 VAL cc_start: 0.9209 (t) cc_final: 0.8980 (m) REVERT: I 53 GLN cc_start: 0.9043 (mp10) cc_final: 0.8782 (mp10) REVERT: I 59 ARG cc_start: 0.8155 (OUTLIER) cc_final: 0.7234 (mtm-85) REVERT: I 89 GLU cc_start: 0.8896 (tp30) cc_final: 0.8499 (tm-30) REVERT: I 96 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.9037 (tp) REVERT: I 114 GLU cc_start: 0.9503 (OUTLIER) cc_final: 0.9293 (mp0) REVERT: I 119 GLN cc_start: 0.8856 (OUTLIER) cc_final: 0.7897 (tp-100) REVERT: I 160 GLN cc_start: 0.8763 (mt0) cc_final: 0.8408 (mt0) REVERT: I 161 PHE cc_start: 0.8461 (OUTLIER) cc_final: 0.7847 (m-80) REVERT: I 179 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7271 (mpt-90) REVERT: J 69 ARG cc_start: 0.7905 (mpt180) cc_final: 0.7413 (mpt180) REVERT: J 131 GLN cc_start: 0.9044 (OUTLIER) cc_final: 0.8104 (mt0) REVERT: L 92 HIS cc_start: 0.9425 (OUTLIER) cc_final: 0.9046 (t-90) REVERT: L 116 ARG cc_start: 0.7973 (mmt-90) cc_final: 0.7443 (mmm160) REVERT: L 129 ARG cc_start: 0.9297 (OUTLIER) cc_final: 0.8915 (ttp80) REVERT: L 135 VAL cc_start: 0.9581 (t) cc_final: 0.9258 (m) REVERT: N 9 LYS cc_start: 0.9329 (mttt) cc_final: 0.8517 (tmtt) REVERT: N 62 GLN cc_start: 0.8501 (mm-40) cc_final: 0.8301 (mm-40) REVERT: N 89 TYR cc_start: 0.8491 (OUTLIER) cc_final: 0.7945 (t80) REVERT: N 105 ASN cc_start: 0.8619 (OUTLIER) cc_final: 0.8246 (m110) REVERT: N 110 ASP cc_start: 0.8807 (m-30) cc_final: 0.8556 (m-30) REVERT: N 119 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8564 (tm-30) REVERT: N 140 LYS cc_start: 0.9125 (mmtt) cc_final: 0.8596 (ttmt) REVERT: O 29 HIS cc_start: 0.8461 (OUTLIER) cc_final: 0.7260 (t-170) REVERT: O 53 ASP cc_start: 0.9260 (OUTLIER) cc_final: 0.8514 (m-30) REVERT: O 86 THR cc_start: 0.9031 (OUTLIER) cc_final: 0.8555 (p) REVERT: O 91 SER cc_start: 0.8425 (OUTLIER) cc_final: 0.8032 (t) REVERT: V 25 LYS cc_start: 0.7998 (mmtt) cc_final: 0.7650 (tppt) REVERT: V 28 ASP cc_start: 0.8493 (OUTLIER) cc_final: 0.8100 (m-30) REVERT: V 29 HIS cc_start: 0.8768 (m-70) cc_final: 0.8437 (p90) REVERT: V 44 ARG cc_start: 0.7784 (mtt-85) cc_final: 0.7527 (mtt-85) REVERT: V 49 GLU cc_start: 0.9223 (mt-10) cc_final: 0.8654 (mp0) REVERT: V 72 LEU cc_start: 0.9509 (mt) cc_final: 0.9038 (mt) REVERT: V 75 GLN cc_start: 0.8595 (OUTLIER) cc_final: 0.8283 (mp10) REVERT: V 79 LEU cc_start: 0.8950 (mt) cc_final: 0.8410 (mt) REVERT: V 85 TYR cc_start: 0.8977 (m-80) cc_final: 0.8454 (p90) REVERT: W 23 ARG cc_start: 0.9188 (tpt170) cc_final: 0.8769 (tpt170) REVERT: W 49 GLU cc_start: 0.9300 (mm-30) cc_final: 0.8750 (tt0) REVERT: W 83 ILE cc_start: 0.9061 (OUTLIER) cc_final: 0.8719 (tp) REVERT: W 87 GLU cc_start: 0.9091 (mm-30) cc_final: 0.8865 (mp0) REVERT: X 43 PHE cc_start: 0.8869 (m-10) cc_final: 0.8494 (m-10) REVERT: X 60 GLU cc_start: 0.8266 (mt-10) cc_final: 0.7980 (mt-10) REVERT: X 75 GLN cc_start: 0.9475 (tt0) cc_final: 0.9122 (tm-30) REVERT: X 97 ASP cc_start: 0.8846 (t0) cc_final: 0.8603 (t70) REVERT: X 100 ASP cc_start: 0.8020 (m-30) cc_final: 0.7457 (m-30) REVERT: X 130 VAL cc_start: 0.8624 (OUTLIER) cc_final: 0.8327 (p) REVERT: Y 42 GLU cc_start: 0.8859 (tm-30) cc_final: 0.8329 (tm-30) REVERT: Y 46 GLU cc_start: 0.8610 (OUTLIER) cc_final: 0.7534 (pm20) REVERT: Y 69 SER cc_start: 0.7960 (OUTLIER) cc_final: 0.7711 (m) REVERT: Y 78 SER cc_start: 0.8693 (t) cc_final: 0.8381 (p) REVERT: Y 99 LYS cc_start: 0.7981 (tmtt) cc_final: 0.7695 (ttmm) REVERT: a 5 ARG cc_start: 0.8930 (OUTLIER) cc_final: 0.8389 (mpt-90) REVERT: a 7 SER cc_start: 0.9354 (m) cc_final: 0.9026 (t) REVERT: a 33 ASP cc_start: 0.9101 (m-30) cc_final: 0.8742 (m-30) REVERT: a 64 LEU cc_start: 0.8338 (tp) cc_final: 0.7680 (mt) REVERT: a 75 ILE cc_start: 0.9060 (OUTLIER) cc_final: 0.8749 (tt) REVERT: a 89 ARG cc_start: 0.8584 (ttm170) cc_final: 0.8344 (ttp80) REVERT: e 29 GLN cc_start: 0.8607 (mm-40) cc_final: 0.8003 (pm20) REVERT: D 123 VAL cc_start: 0.8714 (t) cc_final: 0.8434 (p) REVERT: D 156 PHE cc_start: 0.7162 (m-80) cc_final: 0.6824 (t80) REVERT: D 169 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.8256 (tt0) REVERT: D 178 ARG cc_start: 0.7533 (OUTLIER) cc_final: 0.7005 (ptm160) REVERT: D 184 ILE cc_start: 0.8864 (OUTLIER) cc_final: 0.8325 (tt) REVERT: F 71 TYR cc_start: 0.7284 (m-80) cc_final: 0.6193 (m-80) REVERT: F 92 VAL cc_start: 0.8802 (m) cc_final: 0.8507 (p) REVERT: F 100 MET cc_start: 0.8494 (mtm) cc_final: 0.7848 (ttm) REVERT: F 101 MET cc_start: 0.8736 (mmt) cc_final: 0.8358 (mmp) REVERT: F 104 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7828 (ptm160) REVERT: F 178 THR cc_start: 0.8998 (OUTLIER) cc_final: 0.8508 (t) REVERT: F 199 GLU cc_start: 0.8571 (mm-30) cc_final: 0.8206 (mm-30) REVERT: K 1 MET cc_start: 0.3466 (mmm) cc_final: 0.3047 (mtm) REVERT: K 6 GLU cc_start: 0.8168 (pm20) cc_final: 0.7279 (tp30) REVERT: K 8 ARG cc_start: 0.8796 (ttt-90) cc_final: 0.8288 (ttt-90) REVERT: K 59 PHE cc_start: 0.8318 (m-80) cc_final: 0.8115 (m-80) REVERT: M 47 ARG cc_start: 0.7948 (mmm-85) cc_final: 0.7134 (mtm180) REVERT: M 115 LYS cc_start: 0.6005 (pttt) cc_final: 0.5692 (mttt) REVERT: P 36 LEU cc_start: 0.7504 (mt) cc_final: 0.6944 (tp) REVERT: P 57 MET cc_start: 0.8079 (mmp) cc_final: 0.7341 (mmt) REVERT: P 83 MET cc_start: 0.8081 (mmm) cc_final: 0.7738 (mmm) REVERT: P 84 ILE cc_start: 0.8865 (mp) cc_final: 0.8220 (mm) REVERT: P 111 MET cc_start: 0.7929 (mmt) cc_final: 0.7256 (mmt) REVERT: P 114 HIS cc_start: 0.8429 (m90) cc_final: 0.7914 (m90) REVERT: Q 26 LYS cc_start: 0.7679 (mttt) cc_final: 0.7279 (tptt) REVERT: Q 46 PHE cc_start: 0.8663 (t80) cc_final: 0.8078 (t80) REVERT: Q 52 LEU cc_start: 0.8783 (mt) cc_final: 0.8515 (mt) REVERT: Q 53 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8302 (mp) REVERT: Q 60 PHE cc_start: 0.7840 (m-80) cc_final: 0.6627 (m-80) REVERT: Q 82 ARG cc_start: 0.9123 (mtp-110) cc_final: 0.8572 (mtp-110) REVERT: Q 114 ARG cc_start: 0.5100 (OUTLIER) cc_final: 0.2393 (mtm180) REVERT: Q 122 ARG cc_start: 0.8894 (OUTLIER) cc_final: 0.8076 (mtm110) REVERT: R 21 TYR cc_start: 0.8131 (t80) cc_final: 0.7751 (t80) REVERT: R 56 HIS cc_start: 0.8738 (t-90) cc_final: 0.8478 (t-170) REVERT: R 84 TYR cc_start: 0.7461 (OUTLIER) cc_final: 0.7112 (m-10) REVERT: R 108 GLU cc_start: 0.8565 (mt-10) cc_final: 0.8018 (tp30) REVERT: S 75 ASN cc_start: 0.6537 (OUTLIER) cc_final: 0.6320 (t0) REVERT: S 86 LEU cc_start: 0.7684 (mp) cc_final: 0.7000 (mt) REVERT: S 137 HIS cc_start: 0.7960 (OUTLIER) cc_final: 0.7605 (m90) REVERT: T 18 TYR cc_start: 0.7472 (m-80) cc_final: 0.7196 (m-80) REVERT: T 33 TYR cc_start: 0.7840 (m-80) cc_final: 0.7526 (m-80) REVERT: T 43 ASN cc_start: 0.8363 (m-40) cc_final: 0.7656 (t0) REVERT: U 25 ASN cc_start: 0.9219 (t0) cc_final: 0.8301 (m-40) REVERT: U 35 GLU cc_start: 0.8860 (mm-30) cc_final: 0.8521 (tm-30) REVERT: U 43 LYS cc_start: 0.8962 (ttmt) cc_final: 0.8694 (tptp) REVERT: U 50 LEU cc_start: 0.5972 (tp) cc_final: 0.5379 (mt) REVERT: U 82 TYR cc_start: 0.8877 (m-80) cc_final: 0.8556 (m-80) REVERT: U 112 VAL cc_start: 0.8879 (t) cc_final: 0.8400 (m) REVERT: U 113 ASP cc_start: 0.8623 (t70) cc_final: 0.8347 (t0) REVERT: U 115 GLU cc_start: 0.7252 (tm-30) cc_final: 0.6944 (tm-30) REVERT: Z 51 MET cc_start: 0.6870 (mmm) cc_final: 0.6492 (mtp) REVERT: Z 97 LYS cc_start: 0.3312 (OUTLIER) cc_final: 0.2870 (pttt) REVERT: Z 100 ILE cc_start: 0.6277 (mp) cc_final: 0.5714 (mm) REVERT: c 49 ARG cc_start: 0.8790 (ttm170) cc_final: 0.7917 (ttp-110) REVERT: d 45 GLU cc_start: 0.9222 (tm-30) cc_final: 0.9003 (pp20) REVERT: f 94 LYS cc_start: 0.8083 (OUTLIER) cc_final: 0.7193 (ptmt) REVERT: f 95 HIS cc_start: 0.7336 (t70) cc_final: 0.5417 (t-170) REVERT: f 144 SER cc_start: 0.7139 (p) cc_final: 0.6636 (t) REVERT: g 18 ASN cc_start: 0.8607 (m-40) cc_final: 0.7856 (t0) REVERT: g 143 TYR cc_start: 0.8549 (OUTLIER) cc_final: 0.8070 (m-80) REVERT: g 151 TRP cc_start: 0.7882 (m100) cc_final: 0.7346 (m100) REVERT: g 179 MET cc_start: 0.6905 (mmm) cc_final: 0.6567 (mmm) REVERT: g 193 TYR cc_start: 0.5741 (OUTLIER) cc_final: 0.5173 (m-10) REVERT: g 194 ARG cc_start: 0.8811 (mtm110) cc_final: 0.8220 (mmt90) REVERT: g 205 TYR cc_start: 0.8683 (m-80) cc_final: 0.8149 (m-80) REVERT: g 295 HIS cc_start: 0.8599 (p-80) cc_final: 0.8139 (p90) REVERT: h 6 ARG cc_start: 0.7397 (mmm160) cc_final: 0.7139 (mmm160) REVERT: h 12 ARG cc_start: 0.6853 (OUTLIER) cc_final: 0.6378 (mtt-85) REVERT: i 40 LYS cc_start: 0.7969 (ptmt) cc_final: 0.7614 (tppt) REVERT: i 41 MET cc_start: 0.8673 (tpp) cc_final: 0.8376 (mpp) REVERT: i 62 ARG cc_start: 0.7147 (OUTLIER) cc_final: 0.6671 (tmm-80) REVERT: i 93 HIS cc_start: 0.7196 (t70) cc_final: 0.6333 (t70) REVERT: j 29 ARG cc_start: 0.8750 (mtp-110) cc_final: 0.8379 (mmt180) REVERT: j 32 GLN cc_start: 0.8529 (mt0) cc_final: 0.7738 (tp-100) REVERT: j 53 ARG cc_start: 0.8174 (mpt-90) cc_final: 0.7723 (mtp180) REVERT: j 56 LYS cc_start: 0.8185 (tttt) cc_final: 0.7572 (tptp) REVERT: j 60 LYS cc_start: 0.8343 (mmmt) cc_final: 0.7752 (tppt) outliers start: 299 outliers final: 226 residues processed: 1149 average time/residue: 0.7791 time to fit residues: 1503.3829 Evaluate side-chains 1215 residues out of total 4281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 936 time to evaluate : 4.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 SER Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 22 VAL Chi-restraints excluded: chain A residue 53 THR Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 148 ASP Chi-restraints excluded: chain A residue 157 ASP Chi-restraints excluded: chain A residue 168 HIS Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 96 LEU Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 115 ARG Chi-restraints excluded: chain B residue 175 GLU Chi-restraints excluded: chain B residue 179 SER Chi-restraints excluded: chain B residue 184 LEU Chi-restraints excluded: chain B residue 203 ASP Chi-restraints excluded: chain C residue 80 ASN Chi-restraints excluded: chain C residue 91 VAL Chi-restraints excluded: chain C residue 100 ARG Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain C residue 108 VAL Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 134 ILE Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 163 THR Chi-restraints excluded: chain C residue 167 CYS Chi-restraints excluded: chain C residue 186 SER Chi-restraints excluded: chain C residue 233 ASN Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 238 GLN Chi-restraints excluded: chain E residue 10 LYS Chi-restraints excluded: chain E residue 21 ASP Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 37 LYS Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 67 GLN Chi-restraints excluded: chain E residue 142 HIS Chi-restraints excluded: chain E residue 143 ASP Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 169 ILE Chi-restraints excluded: chain E residue 170 THR Chi-restraints excluded: chain E residue 173 ILE Chi-restraints excluded: chain E residue 194 THR Chi-restraints excluded: chain E residue 212 ASP Chi-restraints excluded: chain E residue 223 ASN Chi-restraints excluded: chain E residue 251 GLU Chi-restraints excluded: chain G residue 3 LEU Chi-restraints excluded: chain G residue 31 ARG Chi-restraints excluded: chain G residue 77 LEU Chi-restraints excluded: chain G residue 96 SER Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 112 ILE Chi-restraints excluded: chain G residue 153 VAL Chi-restraints excluded: chain G residue 178 LEU Chi-restraints excluded: chain H residue 8 ILE Chi-restraints excluded: chain H residue 14 THR Chi-restraints excluded: chain H residue 71 HIS Chi-restraints excluded: chain H residue 73 VAL Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 112 ARG Chi-restraints excluded: chain H residue 117 THR Chi-restraints excluded: chain H residue 126 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 164 ASN Chi-restraints excluded: chain I residue 6 ASP Chi-restraints excluded: chain I residue 21 PHE Chi-restraints excluded: chain I residue 22 ARG Chi-restraints excluded: chain I residue 29 LEU Chi-restraints excluded: chain I residue 59 ARG Chi-restraints excluded: chain I residue 76 THR Chi-restraints excluded: chain I residue 81 VAL Chi-restraints excluded: chain I residue 96 LEU Chi-restraints excluded: chain I residue 114 GLU Chi-restraints excluded: chain I residue 119 GLN Chi-restraints excluded: chain I residue 161 PHE Chi-restraints excluded: chain I residue 179 ARG Chi-restraints excluded: chain I residue 190 LEU Chi-restraints excluded: chain I residue 195 ARG Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 49 LEU Chi-restraints excluded: chain J residue 58 ASP Chi-restraints excluded: chain J residue 63 ASP Chi-restraints excluded: chain J residue 93 LEU Chi-restraints excluded: chain J residue 96 VAL Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 99 LEU Chi-restraints excluded: chain J residue 103 ASP Chi-restraints excluded: chain J residue 126 ARG Chi-restraints excluded: chain J residue 130 SER Chi-restraints excluded: chain J residue 131 GLN Chi-restraints excluded: chain J residue 149 ARG Chi-restraints excluded: chain L residue 38 VAL Chi-restraints excluded: chain L residue 49 ILE Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 67 ARG Chi-restraints excluded: chain L residue 74 THR Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 83 THR Chi-restraints excluded: chain L residue 84 ILE Chi-restraints excluded: chain L residue 92 HIS Chi-restraints excluded: chain L residue 107 VAL Chi-restraints excluded: chain L residue 129 ARG Chi-restraints excluded: chain L residue 132 SER Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 31 ASP Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 61 THR Chi-restraints excluded: chain N residue 87 ASP Chi-restraints excluded: chain N residue 89 TYR Chi-restraints excluded: chain N residue 105 ASN Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain O residue 29 HIS Chi-restraints excluded: chain O residue 53 ASP Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 102 LEU Chi-restraints excluded: chain O residue 123 SER Chi-restraints excluded: chain O residue 126 THR Chi-restraints excluded: chain O residue 136 ARG Chi-restraints excluded: chain V residue 28 ASP Chi-restraints excluded: chain V residue 33 GLN Chi-restraints excluded: chain V residue 55 LEU Chi-restraints excluded: chain V residue 75 GLN Chi-restraints excluded: chain V residue 81 ASN Chi-restraints excluded: chain W residue 7 LEU Chi-restraints excluded: chain W residue 25 VAL Chi-restraints excluded: chain W residue 58 SER Chi-restraints excluded: chain W residue 83 ILE Chi-restraints excluded: chain W residue 106 THR Chi-restraints excluded: chain X residue 11 SER Chi-restraints excluded: chain X residue 33 LEU Chi-restraints excluded: chain X residue 55 GLU Chi-restraints excluded: chain X residue 59 ILE Chi-restraints excluded: chain X residue 63 GLN Chi-restraints excluded: chain X residue 94 ASN Chi-restraints excluded: chain X residue 117 ILE Chi-restraints excluded: chain X residue 130 VAL Chi-restraints excluded: chain X residue 135 LEU Chi-restraints excluded: chain Y residue 5 ILE Chi-restraints excluded: chain Y residue 38 ASP Chi-restraints excluded: chain Y residue 44 LEU Chi-restraints excluded: chain Y residue 46 GLU Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 64 TYR Chi-restraints excluded: chain Y residue 69 SER Chi-restraints excluded: chain a residue 5 ARG Chi-restraints excluded: chain a residue 32 LYS Chi-restraints excluded: chain a residue 57 SER Chi-restraints excluded: chain a residue 75 ILE Chi-restraints excluded: chain a residue 79 ILE Chi-restraints excluded: chain b residue 9 HIS Chi-restraints excluded: chain b residue 18 LYS Chi-restraints excluded: chain b residue 54 VAL Chi-restraints excluded: chain b residue 65 THR Chi-restraints excluded: chain b residue 67 THR Chi-restraints excluded: chain b residue 80 ARG Chi-restraints excluded: chain e residue 14 VAL Chi-restraints excluded: chain e residue 33 ARG Chi-restraints excluded: chain e residue 45 VAL Chi-restraints excluded: chain D residue 5 ILE Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 26 THR Chi-restraints excluded: chain D residue 64 ARG Chi-restraints excluded: chain D residue 91 VAL Chi-restraints excluded: chain D residue 141 LYS Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 165 ASN Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 ARG Chi-restraints excluded: chain D residue 184 ILE Chi-restraints excluded: chain D residue 207 THR Chi-restraints excluded: chain D residue 209 ILE Chi-restraints excluded: chain F residue 42 ILE Chi-restraints excluded: chain F residue 52 ASP Chi-restraints excluded: chain F residue 57 ASP Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 104 ARG Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 178 THR Chi-restraints excluded: chain F residue 189 ILE Chi-restraints excluded: chain F residue 194 GLU Chi-restraints excluded: chain F residue 210 SER Chi-restraints excluded: chain F residue 211 TYR Chi-restraints excluded: chain K residue 33 GLU Chi-restraints excluded: chain K residue 35 ILE Chi-restraints excluded: chain K residue 37 THR Chi-restraints excluded: chain K residue 40 LEU Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain M residue 38 LEU Chi-restraints excluded: chain M residue 43 LYS Chi-restraints excluded: chain M residue 112 VAL Chi-restraints excluded: chain P residue 32 ASP Chi-restraints excluded: chain P residue 41 VAL Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 89 MET Chi-restraints excluded: chain P residue 90 ILE Chi-restraints excluded: chain P residue 94 VAL Chi-restraints excluded: chain P residue 122 THR Chi-restraints excluded: chain Q residue 13 LYS Chi-restraints excluded: chain Q residue 44 LEU Chi-restraints excluded: chain Q residue 53 LEU Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 75 VAL Chi-restraints excluded: chain Q residue 104 GLU Chi-restraints excluded: chain Q residue 114 ARG Chi-restraints excluded: chain Q residue 122 ARG Chi-restraints excluded: chain Q residue 139 GLN Chi-restraints excluded: chain Q residue 142 TYR Chi-restraints excluded: chain R residue 17 ILE Chi-restraints excluded: chain R residue 40 THR Chi-restraints excluded: chain R residue 84 TYR Chi-restraints excluded: chain R residue 109 LEU Chi-restraints excluded: chain S residue 21 ASN Chi-restraints excluded: chain S residue 75 ASN Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 137 HIS Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 145 ARG Chi-restraints excluded: chain T residue 23 GLN Chi-restraints excluded: chain T residue 25 GLN Chi-restraints excluded: chain T residue 94 VAL Chi-restraints excluded: chain T residue 108 LEU Chi-restraints excluded: chain T residue 109 GLU Chi-restraints excluded: chain U residue 31 VAL Chi-restraints excluded: chain U residue 62 VAL Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 67 THR Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 92 ASP Chi-restraints excluded: chain Z residue 97 LYS Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 26 THR Chi-restraints excluded: chain c residue 30 VAL Chi-restraints excluded: chain c residue 33 LEU Chi-restraints excluded: chain c residue 37 THR Chi-restraints excluded: chain c residue 48 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 16 LYS Chi-restraints excluded: chain d residue 26 SER Chi-restraints excluded: chain d residue 40 ARG Chi-restraints excluded: chain d residue 46 LYS Chi-restraints excluded: chain f residue 85 TYR Chi-restraints excluded: chain f residue 94 LYS Chi-restraints excluded: chain f residue 103 LEU Chi-restraints excluded: chain f residue 105 TYR Chi-restraints excluded: chain g residue 35 VAL Chi-restraints excluded: chain g residue 40 ASP Chi-restraints excluded: chain g residue 43 LEU Chi-restraints excluded: chain g residue 52 GLU Chi-restraints excluded: chain g residue 69 VAL Chi-restraints excluded: chain g residue 121 SER Chi-restraints excluded: chain g residue 143 TYR Chi-restraints excluded: chain g residue 152 VAL Chi-restraints excluded: chain g residue 193 TYR Chi-restraints excluded: chain g residue 203 ASN Chi-restraints excluded: chain g residue 232 LEU Chi-restraints excluded: chain g residue 256 ARG Chi-restraints excluded: chain g residue 259 LEU Chi-restraints excluded: chain g residue 260 THR Chi-restraints excluded: chain g residue 272 LEU Chi-restraints excluded: chain g residue 297 VAL Chi-restraints excluded: chain g residue 316 VAL Chi-restraints excluded: chain h residue 1 MET Chi-restraints excluded: chain h residue 12 ARG Chi-restraints excluded: chain i residue 38 ILE Chi-restraints excluded: chain i residue 62 ARG Chi-restraints excluded: chain i residue 65 LEU Chi-restraints excluded: chain j residue 26 ILE Chi-restraints excluded: chain j residue 61 ASP Chi-restraints excluded: chain j residue 71 ASP Chi-restraints excluded: chain j residue 80 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 665 random chunks: chunk 323 optimal weight: 10.0000 chunk 419 optimal weight: 2.9990 chunk 561 optimal weight: 0.8980 chunk 161 optimal weight: 10.0000 chunk 486 optimal weight: 20.0000 chunk 77 optimal weight: 10.0000 chunk 146 optimal weight: 10.0000 chunk 528 optimal weight: 8.9990 chunk 221 optimal weight: 0.9980 chunk 542 optimal weight: 4.9990 chunk 66 optimal weight: 20.0000 overall best weight: 3.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 67 GLN ** H 71 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 174 HIS ** F 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN ** T 43 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3820 r_free = 0.3820 target = 0.098168 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3344 r_free = 0.3344 target = 0.075354 restraints weight = 267560.348| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.077629 restraints weight = 116594.636| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.078169 restraints weight = 72219.839| |-----------------------------------------------------------------------------| r_work (final): 0.3395 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 moved from start: 0.5611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.101 82783 Z= 0.259 Angle : 0.724 16.854 120359 Z= 0.362 Chirality : 0.040 0.263 15001 Planarity : 0.006 0.133 8739 Dihedral : 25.226 179.009 33140 Min Nonbonded Distance : 1.793 Molprobity Statistics. All-atom Clashscore : 20.61 Ramachandran Plot: Outliers : 1.45 % Allowed : 11.37 % Favored : 87.17 % Rotamer: Outliers : 7.25 % Allowed : 30.43 % Favored : 62.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.07 % 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: -1.71 (0.12), residues: 4959 helix: 0.92 (0.13), residues: 1532 sheet: -1.22 (0.17), residues: 870 loop : -2.50 (0.12), residues: 2557 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 195 HIS 0.014 0.001 HIS E 69 PHE 0.060 0.002 PHE D 24 TYR 0.035 0.002 TYR I 183 ARG 0.007 0.001 ARG e 42 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 22626.09 seconds wall clock time: 397 minutes 5.68 seconds (23825.68 seconds total)